Gaussian 09 GINC-KIMIK2065 CBGUSER 000227930 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10849999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,7,6,8,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:21O1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s5;s3;s2s3s4;s7;s7;s9;s10;s11s12;s5;s5;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13839.inp" -scrdir="/scratch/" chk=000227930.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 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 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 (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 3 3 3 4 4 4 5 5 5 7 7 9 9 10 10 11 11 12 12 13 6 8 6 7 8 5 8 16 6 14 15 9 10 11 17 12 18 13 19 13 20 21 1.2016 1.2068 1.4329 1.4463 1.4579 1.4775 1.4028 1.0077 1.5372 1.1135 1.113 1.406 1.4059 1.3964 1.0927 1.3959 1.0938 1.398 1.0901 1.3985 1.0902 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 7 5 5 8 4 4 4 6 6 14 1 1 3 3 3 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 3 3 3 4 4 4 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 13 13 13 7 8 8 8 16 16 6 14 15 14 15 15 3 5 5 9 10 10 3 4 4 11 17 17 12 18 18 13 19 19 13 20 20 12 21 21 125.4395 110.8821 123.6784 112.4387 122.7486 124.7938 103.5287 112.0512 112.2375 110.7252 110.8116 107.52 126.6776 126.721 106.6012 119.5077 119.91 120.5822 127.661 125.7901 106.5484 119.2013 121.1106 119.6851 119.2147 121.0922 119.6889 120.6606 119.3457 119.9936 120.6603 119.3544 119.9853 119.6804 120.1704 120.1492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 7 7 8 8 6 6 8 8 6 6 7 7 8 8 8 16 16 16 5 5 16 16 4 4 14 14 15 15 3 3 10 10 3 3 9 9 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 1 5 1 5 9 10 9 10 2 4 2 4 6 14 15 6 14 15 2 3 2 3 1 3 1 3 1 3 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 0.4634 -179.6755 -179.5656 0.2955 -17.197 162.6465 162.8355 -17.3209 179.9282 -0.3244 -0.1001 179.6473 -0.0455 -119.3976 119.504 -178.534 62.1138 -58.9846 179.9749 0.2214 -1.5731 178.6734 179.709 -0.152 -60.0322 120.1067 59.1869 -120.6742 179.7446 0.3864 -0.0979 -179.4561 -179.9549 0.7973 -0.113 -179.3608 0.202 -179.8128 179.5695 -0.4453 0.2238 -179.7905 179.4823 -0.5319 -0.0939 179.8968 179.921 -0.0882 -0.1223 179.887 179.8921 -0.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4201 LenP2D= 14881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.29D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00589 0.00993 0.01098 0.01249 0.01825 0.02032 0.02058 0.02085 0.02112 0.02113 0.02122 0.02125 0.02129 0.02521 0.04177 0.05294 0.07025 0.08350 0.10085 0.13846 0.15901 0.16000 0.16000 0.16025 0.16033 0.21847 0.22010 0.22691 0.23641 0.24485 0.25014 0.25113 0.25819 0.28376 0.32253 0.32323 0.34029 0.34241 0.34600 0.34796 0.34819 0.35115 0.35323 0.37206 0.39431 0.41103 0.41947 0.43378 0.44258 0.45791 0.46002 0.46434 0.48001 0.49459 0.80614 1.02788 RFO step: Lambda=-3.77920648D-06. 1 2 3 0.00228911 0.00000280 0.00000000 0.00000282 0.00000214 0.00000214 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 D45 D46 D47 D48 D49 D50 D51 D52 2.36832 2.36455 2.67202 2.72602 2.75341 2.76060 2.62018 1.92233 2.90754 2.08959 2.08994 2.67939 2.67861 2.66596 2.06315 2.66610 2.06335 2.67067 2.06987 2.67077 2.06985 2.06975 2.18982 1.93618 2.15719 1.98282 2.19415 2.10595 1.79221 1.97622 1.97441 1.91086 1.91471 1.89267 2.23087 2.18755 1.86477 2.08858 2.09485 2.09973 2.21262 2.22183 1.84874 2.08566 2.09796 2.09936 2.08484 2.09736 2.10071 2.10523 2.08106 2.09689 2.10614 2.08063 2.09642 2.08471 2.09925 2.09922 0.00317 -3.13671 -3.13739 0.00592 -0.53960 2.59444 2.60083 -0.54831 3.13185 -0.01031 -0.00873 3.13229 -0.00729 -2.06587 2.05500 -3.12393 1.10068 -1.06164 -3.13124 0.01092 -0.01321 3.12896 -3.13939 0.00054 -1.03518 2.10475 1.03986 -2.10339 3.13152 0.01108 -0.00250 -3.12294 -3.13997 0.02659 -0.00598 -3.12260 0.00737 -3.13686 3.12779 -0.01643 0.00974 -3.13529 3.12631 -0.01872 -0.00368 3.13784 3.14057 -0.00109 -0.00496 3.13670 3.14010 -0.00143 0.00023 0.00060 0.00034 0.00019 0.00014 -0.00034 -0.00012 0.00008 -0.00003 -0.00002 -0.00003 0.00014 0.00034 0.00012 0.00000 0.00015 -0.00013 0.00010 0.00004 0.00008 0.00005 0.00006 -0.00044 -0.00020 0.00063 0.00015 -0.00014 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00010 0.00001 -0.00015 0.00016 -0.00001 -0.00030 0.00052 -0.00022 0.00026 -0.00028 0.00002 0.00012 -0.00007 -0.00005 0.00006 0.00000 -0.00007 0.00006 -0.00005 -0.00001 0.00007 -0.00005 -0.00001 -0.00009 0.00004 0.00005 -0.00007 -0.00002 -0.00003 0.00002 0.00004 -0.00002 -0.00001 -0.00007 -0.00014 0.00001 -0.00010 0.00005 0.00006 0.00003 -0.00003 0.00006 0.00003 -0.00003 0.00011 -0.00004 0.00010 -0.00005 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00047 0.00047 -0.00046 -0.00012 0.00025 -0.00008 -0.00026 -0.00004 0.00004 0.00004 0.00004 -0.00005 0.00007 -0.00019 0.00003 -0.00019 -0.00006 -0.00018 -0.00003 -0.00016 -0.00003 -0.00010 -0.00023 -0.00051 0.00074 -0.00010 0.00085 -0.00075 -0.00020 0.00028 0.00021 0.00012 -0.00039 -0.00004 0.00009 -0.00057 0.00046 -0.00040 0.00049 -0.00010 0.00030 -0.00066 0.00035 0.00000 -0.00007 0.00006 -0.00004 0.00006 -0.00003 0.00014 -0.00023 0.00009 0.00014 -0.00023 0.00008 -0.00014 0.00006 0.00008 -0.00207 -0.00012 -0.00119 0.00075 0.00515 0.00429 0.00417 0.00331 -0.00341 0.00027 -0.00255 0.00113 0.00168 0.00152 0.00119 0.00146 0.00130 0.00097 0.00240 -0.00128 0.00264 -0.00105 0.00046 -0.00141 0.00073 -0.00114 0.00051 -0.00136 -0.00035 -0.00006 0.00052 0.00081 0.00047 0.00069 -0.00040 -0.00019 -0.00024 -0.00020 -0.00054 -0.00050 0.00001 -0.00007 -0.00020 -0.00028 -0.00014 0.00009 -0.00018 0.00005 0.00026 0.00002 0.00034 0.00010 -0.00032 0.00000 0.00148 0.00062 -0.00001 -0.00097 -0.00007 0.00019 -0.00017 -0.00011 -0.00011 0.00047 0.00056 0.00038 -0.00012 0.00041 -0.00021 0.00032 0.00014 0.00027 0.00015 0.00024 -0.00055 -0.00023 0.00078 0.00049 -0.00137 0.00086 0.00024 0.00020 -0.00010 -0.00032 -0.00019 0.00015 -0.00039 0.00074 -0.00035 0.00007 0.00068 -0.00076 0.00047 -0.00032 -0.00016 0.00043 -0.00006 -0.00036 0.00039 -0.00008 -0.00030 0.00014 -0.00009 -0.00005 0.00016 -0.00008 -0.00007 -0.00035 0.00019 0.00016 0.00005 0.00017 0.00080 0.00091 -0.00052 -0.00138 -0.00135 -0.00221 -0.00119 -0.00115 -0.00046 -0.00042 -0.00041 -0.00026 -0.00054 0.00040 0.00055 0.00027 0.00099 0.00095 0.00019 0.00015 -0.00021 -0.00032 -0.00001 -0.00012 -0.00014 -0.00025 -0.00023 -0.00076 0.00062 0.00010 0.00043 -0.00013 -0.00043 -0.00099 -0.00030 -0.00003 0.00023 0.00050 -0.00007 0.00016 0.00049 0.00072 -0.00020 0.00017 -0.00048 -0.00011 0.00039 0.00002 0.00016 -0.00022 0.00015 0.00048 0.00102 0.00050 0.00024 -0.00105 -0.00033 0.00015 -0.00014 -0.00006 -0.00006 0.00042 0.00063 0.00019 -0.00009 0.00022 -0.00027 0.00014 0.00011 0.00010 0.00012 0.00014 -0.00078 -0.00074 0.00152 0.00039 -0.00052 0.00011 0.00004 0.00047 0.00011 -0.00020 -0.00059 0.00011 -0.00030 0.00018 0.00011 -0.00033 0.00118 -0.00086 0.00077 -0.00097 0.00020 0.00042 -0.00012 -0.00030 0.00035 -0.00002 -0.00032 0.00028 -0.00032 0.00005 0.00030 -0.00031 0.00001 -0.00050 0.00025 0.00025 -0.00201 0.00004 -0.00039 0.00166 0.00463 0.00291 0.00282 0.00109 -0.00459 -0.00088 -0.00301 0.00071 0.00128 0.00127 0.00065 0.00186 0.00185 0.00124 0.00340 -0.00033 0.00284 -0.00089 0.00025 -0.00173 0.00073 -0.00126 0.00038 -0.00161 -0.00058 -0.00082 0.00114 0.00090 0.00090 0.00056 -0.00083 -0.00118 -0.00054 -0.00023 -0.00031 0.00001 -0.00006 0.00009 0.00028 0.00044 -0.00034 0.00026 -0.00066 -0.00005 0.00065 0.00005 0.00050 -0.00011 2.36848 2.36503 2.67304 2.72652 2.75365 2.75956 2.61986 1.92248 2.90741 2.08953 2.08988 2.67981 2.67924 2.66615 2.06305 2.66632 2.06308 2.67081 2.06998 2.67087 2.06997 2.06989 2.18904 1.93544 2.15871 1.98321 2.19363 2.10606 1.79224 1.97669 1.97453 1.91066 1.91412 1.89278 2.23057 2.18773 1.86488 2.08824 2.09603 2.09887 2.21339 2.22085 1.84893 2.08609 2.09784 2.09907 2.08519 2.09734 2.10039 2.10551 2.08073 2.09694 2.10644 2.08031 2.09643 2.08422 2.09950 2.09947 0.00116 -3.13666 -3.13778 0.00758 -0.53497 2.59735 2.60365 -0.54722 3.12726 -0.01119 -0.01174 3.13300 -0.00601 -2.06460 2.05565 -3.12206 1.10253 -1.06040 -3.12784 0.01059 -0.01037 3.12806 -3.13914 -0.00120 -1.03446 2.10349 1.04024 -2.10500 3.13094 0.01026 -0.00136 -3.12204 -3.13907 0.02715 -0.00681 -3.12377 0.00682 -3.13709 3.12748 -0.01643 0.00968 -3.13519 3.12660 -0.01828 -0.00403 3.13811 3.13991 -0.00115 -0.00431 3.13674 3.14059 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000632 0.000147 0.009178 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.777590e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 5 5 5 7 7 9 9 10 10 11 11 12 12 13 6 8 6 7 8 5 8 16 6 14 15 9 10 11 17 12 18 13 19 13 20 21 1.2533 1.2513 1.414 1.4425 1.457 1.4608 1.3865 1.0173 1.5386 1.1058 1.1059 1.4179 1.4175 1.4108 1.0918 1.4108 1.0919 1.4133 1.0953 1.4133 1.0953 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 7 5 5 8 4 4 4 6 6 14 1 1 3 3 3 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 3 3 3 4 4 4 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 13 13 13 7 8 8 8 16 16 6 14 15 14 15 15 3 5 5 9 10 10 3 4 4 11 17 17 12 18 18 13 19 19 13 20 20 12 21 21 125.4674 110.9348 123.5978 113.6073 125.7153 120.662 102.6858 113.2289 113.1255 109.4844 109.7049 108.4421 127.8193 125.3371 106.8435 119.6667 120.0262 120.3057 126.7738 127.3013 105.9249 119.4997 120.2045 120.2847 119.4527 120.1697 120.362 120.621 119.2358 120.143 120.6729 119.211 120.1158 119.4453 120.2783 120.2764 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 8 8 6 6 8 8 6 6 7 7 8 8 8 16 16 16 5 5 16 16 4 4 14 14 15 15 3 3 10 10 3 3 9 9 7 7 17 17 7 7 18 18 9 9 19 19 10 10 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 1 5 1 5 9 10 9 10 2 4 2 4 6 14 15 6 14 15 2 3 2 3 1 3 1 3 1 3 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 0.1816 -179.72 -179.7591 0.3393 -30.9169 148.6506 149.0166 -31.4159 179.4417 -0.5908 -0.5003 179.4672 -0.4177 -118.3656 117.7427 -178.9878 63.0643 -60.8275 -179.4071 0.6256 -0.7567 179.276 -179.874 0.0307 -59.3117 120.593 59.5798 -120.5155 179.423 0.6348 -0.1432 -178.9315 -179.9071 1.5237 -0.3424 -178.9116 0.422 -179.7288 179.2093 -0.9415 0.5581 -179.6387 179.1245 -1.0723 -0.2109 179.7853 179.9412 -0.0626 -0.2842 179.7196 179.9144 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 168.10849999999994 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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 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 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 1.13243 0.85922 0.97441 0.83080 1.30020 1.09851 1.01805 0.39499 0.21196 0.35280 1.13243 0.85925 0.97189 0.83005 1.28063 1.07898 1.06156 0.40136 0.21752 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0.24958 0.51942 0.24752 2.5767 0.2040 -0.0024 2.5848 -50.4987 -84.6797 -76.2381 -0.5222 0.0449 2.8564 19.9734 -14.2075 -5.7659 -0.5222 0.0449 2.8564 48.9872 -1.6636 0.5676 -20.4205 -6.0162 0.5006 10.6672 1.6911 0.2472 -5.6323 -1763.8464 -905.8557 -107.5933 -35.3161 3.0171 -12.0057 -15.2238 1.7578 -35.4745 -459.3328 -402.4668 -150.1490 4.7529 0.8594 5.8681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,11,12,9,10,5,7,6,8,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:21O1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s5;s3;s2s3s4;s7;s7;s9;s10;s11s12;s5;s5;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744662 0.000000 2.396490 2.423123 0.000000 3.559359 2.364513 2.270263 0.000000 2.483657 3.591527 2.372212 1.460849 0.000000 1.253263 3.570312 1.413971 2.342773 1.538606 0.000000 3.025116 3.010988 1.442547 3.656853 3.779142 2.539155 0.000000 3.582324 1.251266 1.457043 1.386541 2.383041 2.365279 2.555402 0.000000 2.975957 4.322630 2.473058 4.699344 4.486462 3.033071 1.417874 3.776315 0.000000 4.335139 2.944416 2.477196 4.332383 4.790037 3.752419 1.417459 3.031048 2.459243 0.000000 4.262764 5.274305 3.761150 6.010021 5.880741 4.420180 2.443477 4.957072 1.410766 2.827834 0.000000 5.296892 4.224741 3.763481 5.728877 6.114188 4.938894 2.442597 4.418283 2.826666 1.410838 2.441009 0.000000 5.276447 5.243313 4.271403 6.449646 6.581399 5.216824 2.828876 5.224501 2.453292 2.454034 1.413257 1.413311 0.000000 2.823664 4.297881 3.118212 2.151976 1.105764 2.173702 4.456979 3.144331 5.172284 5.378056 6.529650 6.694509 7.196199 0.000000 2.828746 4.288903 3.120019 2.150876 1.105950 2.176677 4.461610 3.139504 4.955208 5.590499 6.364974 6.867020 7.205302 1.794316 0.000000 4.526606 2.666333 3.239469 1.017255 2.214471 3.337489 4.572229 2.096642 5.665735 5.096584 6.948770 6.495198 7.311135 2.675521 2.663267 0.000000 2.383703 4.829194 2.699004 4.714328 4.210699 2.755148 2.181716 4.064914 1.091771 3.448488 2.176164 3.918364 3.442340 4.900293 4.484141 5.701089 0.000000 4.831877 2.347697 2.705440 4.041099 4.768056 4.033220 2.181057 2.738884 3.448414 1.091878 3.919619 2.177143 3.443513 5.286256 5.651693 4.648540 4.350969 0.000000 4.708256 6.286211 4.638188 6.862030 6.582011 5.088811 3.433041 5.898940 2.167816 3.923146 1.095330 3.436392 2.179842 7.222742 6.951510 7.821175 2.496389 5.014931 0.000000 6.306908 4.665144 4.641839 6.419852 6.950878 5.877533 3.432112 5.079835 3.921969 2.167604 3.436192 1.095320 2.179591 7.487393 7.755956 7.093397 5.013669 2.497390 4.345895 0.000000 6.275070 6.238826 5.366668 7.538137 7.671635 6.289259 3.924142 6.295427 3.445200 3.445743 2.181238 2.181266 1.095266 8.272996 8.283050 8.387565 4.346751 4.347808 2.515522 2.515090 0.000000 1.5569760 0.6078665 0.4528782 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4199 LenP2D= 14852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.664779158934 -606.393520275504 0.271258883430 -606.873982269695 -0.480461994191 -606.959722316040 -0.085740046345 -606.965899970844 -0.006177654803 -606.968374683748 -0.002474712904 -606.968657293601 -0.000282609853 -606.968673402420 -0.000016108819 -606.968678237630 -0.000004835210 -606.968624996340 0.000053241290 -606.968624770494 0.000000225845 -606.968625161758 -0.000000391264 -606.968625192925 -0.000000031167 -606.968625206042 -0.000000013117 -606.968625207694 -0.000000001652 -606.968625207725 -0.000000000031 -606.968625207729 -0.000000000004 -606.968625207727 0.000000000002 -606.968625208 18 6.046020050311e+02 -2.922461753418e+03 9.580998853472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01376257e+00 8.02734867e-02 -9.62759312e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018723392 0.075124801 -0.000830143 -0.022632163 -0.064297904 0.001615489 0.006565892 0.000789112 -0.000171126 -0.014469200 0.026189383 0.000012776 0.009333323 -0.008409157 -0.000512322 0.017186269 -0.076477193 0.000616242 0.017840498 -0.000294664 0.000133448 0.032724607 0.056868540 -0.001201555 0.004323156 0.011227430 0.004485550 0.004566153 -0.011635257 -0.004972449 -0.005162357 0.007213202 0.002039349 -0.005349604 -0.006923643 -0.001863465 -0.011192787 -0.000178853 -0.000029747 -0.004117114 0.000145369 0.002926692 -0.004005538 -0.000084107 -0.002522181 0.002101397 -0.009948604 0.000076403 -0.000276733 -0.002270597 -0.000864371 -0.000290529 0.002879029 0.001050486 -0.001552289 0.003156776 0.001010698 -0.001509386 -0.003100831 -0.000989044 -0.005360204 0.000027167 -0.000010729 0.076477193 0.019258558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -606.977956620379 -606.978126547579 -0.000169927199 -606.978098965562 0.000027582017 -606.978130293799 -0.000031328237 -606.978131239207 -0.000000945408 -606.978130929418 0.000000309790 -606.978130963132 -0.000000033714 -606.978131020948 -0.000000057817 -606.978131069789 -0.000000048841 -606.978131079405 -0.000000009616 -606.978131080367 -0.000000000962 -606.978131080366 0.000000000001 -606.978131080389 -0.000000000024 -606.978131080 13 6.041403753393e+02 -2.912490606159e+03 9.533732997466e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 -18.769394 -18.761154 -14.073881 -14.053684 -10.053640 -10.034426 -9.975233 -9.960461 -9.910419 -9.910120 -9.910072 -9.909527 -9.909081 -1.001053 -0.974751 -0.913202 -0.859933 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1.185686 1.195262 1.265692 1.319711 1.358680 1.437138 1.491151 1.648322 1.662086 22.274766 22.366110 22.398856 22.539325 22.553370 22.556987 22.628184 22.673768 22.768006 31.438743 31.493774 41.526036 41.527491 29.117049 29.117315 22.044419 22.045447 15.959070 15.957274 15.956520 15.957122 15.955405 15.954634 15.955951 15.954590 15.956221 2.226120 2.630050 2.304330 2.011125 1.565388 1.743579 1.715762 1.608570 1.658051 1.679320 1.566385 1.572962 1.608999 1.400059 1.093569 1.362423 1.540828 1.351902 1.369227 2.367544 1.422622 1.687734 1.877144 1.634469 1.173990 1.444124 1.373396 1.738543 2.238242 1.961338 2.128749 1.549238 1.533387 2.046822 1.750410 1.412510 2.222075 1.466529 1.569258 1.669622 1.619012 1.579398 1.824876 1.580378 1.136571 1.200171 1.308257 1.551480 1.647366 2.132672 2.020124 1.223353 1.179749 1.653316 1.349093 1.502150 1.293499 1.502715 1.513144 1.835468 1.668606 1.936776 1.446841 1.604899 1.920796 1.844489 1.966492 2.209811 1.380190 1.516436 1.711293 2.059665 1.804582 1.670109 1.684859 2.193026 2.147749 2.414329 1.650667 2.620603 3.348208 2.339970 2.243747 2.033128 2.197327 2.253728 2.799758 2.751499 2.009736 1.977785 2.938488 2.199335 2.579683 2.513819 2.595375 2.693146 2.471732 2.944720 2.985287 2.936837 2.823509 2.765050 2.954387 2.903964 3.011585 2.980067 3.022446 3.038162 2.601090 2.631116 2.842840 2.585652 2.614450 2.696952 2.729722 3.698129 3.744460 3.236308 5.136690 5.118597 57.407441 57.398368 57.408152 57.408382 57.404366 57.388505 57.392244 57.396589 57.381643 80.073204 80.074464 105.844248 105.846290 6.041403753393D+02 PT849.400S Sun Jan 7 07:07:31 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.173370 -0.209424 -0.357628 -0.408714 -0.472051 0.206645 0.449048 0.253984 -0.356135 -0.348145 -0.234562 -0.235344 -0.245602 0.259120 0.257376 0.335049 0.290077 0.292581 0.231949 0.232090 0.233054 0.00000 -10.03443 -9.97523 -9.96046 -9.91042 -9.91012 -9.91007 -9.90953 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1.66209 22.27477 22.36611 22.39886 22.53932 22.55337 22.55699 22.62818 22.67377 22.76801 31.43874 31.49377 41.52604 41.52749 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 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 -18.76939 -18.76115 -14.07388 -14.05368 -10.05364 -10.03443 -9.97523 -9.96046 -9.91042 -9.91012 -9.91007 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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 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 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 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 1.13254 0.85914 0.97799 0.85441 1.29892 1.05600 1.01895 0.41364 0.23177 0.36377 1.13252 0.85917 0.97583 0.85081 1.27005 1.04979 1.06241 0.41117 0.23827 0.38486 1.15921 0.83098 0.82332 0.75013 0.97598 0.97310 1.13437 0.15350 0.08707 0.44991 1.15908 0.83128 0.81809 0.70392 0.96660 0.96091 1.20687 0.16908 0.10188 0.46903 1.17426 0.81423 0.73379 0.66235 0.92209 0.77348 0.96987 0.13599 0.04076 0.23822 1.17454 0.81417 0.79301 0.23622 0.88750 0.85374 0.74228 0.07951 0.07056 0.15750 1.17437 0.81414 0.76394 0.30546 0.78114 0.94818 0.84696 -0.11171 -0.13112 0.13948 1.17449 0.81439 0.79446 0.11543 0.84793 0.86174 0.78317 0.12967 0.08681 0.15409 1.17437 0.81408 0.75398 0.54462 0.92738 0.91172 0.78180 0.05338 0.16152 0.22607 1.17437 0.81408 0.75432 0.54824 0.92790 0.91206 0.78048 0.04943 0.15599 0.22498 1.17441 0.81414 0.75563 0.53037 0.91689 0.90748 0.78121 0.01305 0.10856 0.22021 1.17441 0.81415 0.75576 0.52974 0.91701 0.90754 0.78112 0.01102 0.11100 0.22124 1.17442 0.81417 0.75601 0.53295 0.94046 0.88535 0.77747 0.14613 0.01172 0.20389 0.50611 0.22863 0.50621 0.23073 0.48625 0.17172 0.51112 0.21354 0.51023 0.21338 0.51558 0.25492 0.51556 0.25486 0.51564 0.25379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.207135 -0.234878 -0.337586 -0.386734 -0.465037 0.190957 0.469149 0.237830 -0.348909 -0.341853 -0.221951 -0.222994 -0.242576 0.265263 0.263058 0.342023 0.275342 0.276391 0.229501 0.229573 0.230568 0.00000 9.69900279e-01 1.14748263e-02 -9.45249114e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4652 0.0292 -0.0240 2.4655 -49.3730 -86.3090 -76.1873 -0.9977 0.1736 6.2364 21.2501 -15.6859 -5.5642 -0.9977 0.1736 6.2364 45.5600 -3.1492 -1.1623 -20.2351 -6.9543 0.9608 9.0794 1.4754 0.4379 -5.6019 -1755.6298 -906.2178 -137.6275 -38.0243 6.1156 -15.5716 28.4296 -2.3003 -12.9625 -461.0355 -402.9882 -152.5865 17.0352 3.1770 4.8219 0 -606.9781311 4.747E-9 2.054E-4 15.7989029,-11.6620696,-4.1368333,-0.741792,0.1290823,4.6366398 C01 [X(C9H8N2O2)] 0.9699003 0.0114748 -0.0094525 @ -0.000195148 0.000172945 -0.000111729 0.000021488 -0.000599865 0.000328067 -0.000223935 -0.000397592 0.000041925 -0.000285345 0.000281849 0.000079670 0.000131261 -0.000496964 -0.000044254 0.000420900 0.000236219 0.000293698 0.000338739 0.000058968 0.000108337 0.000333161 0.000662885 -0.000529698 0.000006294 0.000111837 -0.000035819 -0.000182370 -0.000196922 -0.000143115 -0.000004341 0.000017336 0.000005179 -0.000030335 0.000025926 -0.000018257 -0.000168628 -0.000041793 0.000026114 -0.000037370 0.000030823 0.000014195 -0.000076042 0.000036867 -0.000011195 0.000103374 0.000000612 0.000004207 0.000007981 -0.000001199 -0.000012272 -0.000092495 0.000097464 0.000011615 -0.000002296 0.000047225 0.000011566 -0.000005379 -0.000047635 -0.000015419 -0.000059515 0.000001016 -0.000002815 168.10849999999994 AuxInfo=1/0/N:13,11,12,9,10,5,7,6,8,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:21O1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s5;s3;s2s3s4;s7;s7;s9;s10;s11s12;s5;s5;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000227930 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,7,6,8,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:21O1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s5;s3;s2s3s4;s7;s7;s9;s10;s11s12;s5;s5;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16510.inp" -scrdir="/scratch/" chk=000227930-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 000227930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 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 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 (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| 0.000659 0.000206 0.013311 0.004381 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.308057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.9987991681 146 344 146 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,11,12,9,10,5,7,6,8,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:21O1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s5;s3;s2s3s4;s7;s7;s9;s10;s11s12;s5;s5;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744662 0.000000 2.396490 2.423123 0.000000 3.559359 2.364513 2.270262 0.000000 2.483657 3.591527 2.372211 1.460849 0.000000 1.253263 3.570312 1.413971 2.342772 1.538606 0.000000 3.025117 3.010988 1.442548 3.656852 3.779142 2.539155 0.000000 3.582324 1.251266 1.457043 1.386541 2.383041 2.365279 2.555402 0.000000 2.975957 4.322630 2.473058 4.699343 4.486462 3.033070 1.417874 3.776314 0.000000 4.335139 2.944416 2.477197 4.332383 4.790037 3.752419 1.417459 3.031049 2.459244 0.000000 4.262764 5.274305 3.761151 6.010020 5.880741 4.420180 2.443478 4.957072 1.410766 2.827834 0.000000 5.296892 4.224742 3.763481 5.728877 6.114188 4.938894 2.442598 4.418283 2.826666 1.410838 2.441009 0.000000 5.276447 5.243314 4.271404 6.449645 6.581399 5.216824 2.828877 5.224501 2.453292 2.454034 1.413257 1.413310 0.000000 2.823664 4.297880 3.118211 2.151976 1.105764 2.173702 4.456979 3.144331 5.172283 5.378057 6.529650 6.694509 7.196199 0.000000 2.828746 4.288903 3.120018 2.150876 1.105950 2.176677 4.461610 3.139504 4.955207 5.590499 6.364974 6.867020 7.205302 1.794316 0.000000 4.526605 2.666333 3.239468 1.017256 2.214470 3.337489 4.572228 2.096642 5.665734 5.096584 6.948770 6.495198 7.311135 2.675520 2.663267 0.000000 2.383703 4.829195 2.699004 4.714328 4.210699 2.755148 2.181716 4.064914 1.091770 3.448488 2.176163 3.918364 3.442340 4.900293 4.484141 5.701090 0.000000 4.831877 2.347697 2.705440 4.041098 4.768055 4.033220 2.181057 2.738884 3.448414 1.091878 3.919619 2.177144 3.443514 5.286256 5.651693 4.648540 4.350969 0.000000 4.708257 6.286211 4.638188 6.862030 6.582011 5.088811 3.433041 5.898940 2.167817 3.923146 1.095330 3.436393 2.179842 7.222742 6.951510 7.821175 2.496389 5.014932 0.000000 6.306908 4.665144 4.641839 6.419851 6.950878 5.877532 3.432112 5.079834 3.921969 2.167603 3.436193 1.095320 2.179591 7.487392 7.755956 7.093396 5.013669 2.497390 4.345896 0.000000 6.275070 6.238826 5.366668 7.538137 7.671635 6.289259 3.924142 6.295426 3.445200 3.445742 2.181239 2.181265 1.095266 8.272996 8.283049 8.387565 4.346750 4.347808 2.515522 2.515090 0.000000 C9H8N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,11,12,9,10,5,7,6,8,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:21O1O1NNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s3s5;s3;s2s3s4;s7;s7;s9;s10;s11s12;s5;s5;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5569758 0.6078665 0.4528782 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= 4465 NPrTT= 23302 LenC2= 4199 LenP2D= 14852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.42D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.668519691691 -606.276786854373 0.391732837318 -606.743676872944 -0.466890018571 -606.973231209132 -0.229554336187 -606.973060564778 0.000170644354 -606.977500612295 -0.004440047517 -606.978054779379 -0.000554167084 -606.978107355815 -0.000052576436 -606.978128018774 -0.000020662960 -606.978129136804 -0.000001118030 -606.978132749629 -0.000003612826 -606.978132814678 -0.000000065048 -606.978132852684 -0.000000038007 -606.978132871354 -0.000000018670 -606.978132883747 -0.000000012393 -606.978132884044 -0.000000000297 -606.978132884057 -0.000000000013 -606.978132884056 0.000000000001 -606.978132884 18 6.041403600429e+02 -2.912490568086e+03 9.533732759905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 2.84D+02 9.30D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.08D+02 2.19D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 7.86D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 5.29D-04 2.41D-03. 50 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 7.04D-08 2.30D-05. 10 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 4.08D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.22D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.597 -6.388 120.312 -1.312 -7.328 56.508 271.332 -21.970 277.172 -3.900 -18.044 91.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790.800S Sun Jan 7 07:11:11 2018 -18.76939 -18.76115 -14.07388 -14.05368 -10.05364 -10.03442 -9.97523 -9.96046 -9.91042 -9.91012 -9.91007 -9.90953 -9.90908 -1.00105 -0.97475 -0.91320 -0.85993 -0.77719 -0.70181 -0.68381 -0.68116 -0.60673 -0.59096 -0.54692 -0.52833 -0.48741 -0.47964 -0.46826 -0.44509 -0.42974 -0.40860 -0.39173 -0.38911 -0.38759 -0.37961 -0.37121 -0.36164 -0.33095 -0.32430 -0.31070 -0.27417 -0.25044 -0.24385 -0.22948 -0.22779 -0.21378 -0.07154 -0.04651 -0.03956 0.00424 0.03452 0.07558 0.08731 0.09927 0.10229 0.11265 0.12058 0.13227 0.13920 0.15605 0.16291 0.17620 0.17921 0.18534 0.20851 0.22265 0.22447 0.22889 0.23648 0.26828 0.27488 0.27949 0.30072 0.30438 0.31193 0.31885 0.33021 0.34135 0.35063 0.35446 0.36731 0.37390 0.37811 0.38628 0.40007 0.40317 0.42214 0.42893 0.43732 0.45269 0.45352 0.47587 0.49650 0.50369 0.52697 0.55018 0.57171 0.58330 0.61059 0.62011 0.62406 0.65405 0.66202 0.70289 0.72010 0.73121 0.76883 0.78117 0.78481 0.81145 0.83411 0.86862 0.90302 0.90974 0.91851 0.93395 0.96508 0.97573 0.99208 1.00899 1.04629 1.07245 1.11919 1.15160 1.18568 1.19526 1.26569 1.31971 1.35868 1.43713 1.49115 1.64832 1.66208 22.27476 22.36611 22.39886 22.53932 22.55337 22.55699 22.62818 22.67377 22.76800 31.43874 31.49377 41.52604 41.52749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.207129 -0.234870 -0.337564 -0.386738 -0.465016 0.190943 0.469119 0.237810 -0.348912 -0.341855 -0.221942 -0.222986 -0.242586 0.265257 0.263051 0.342024 0.275351 0.276401 0.229498 0.229570 0.230575 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 O N N C C C C C C C C C -0.207129 -0.234870 -0.337564 -0.044714 0.063292 0.190943 0.469119 0.237810 -0.073561 -0.065454 0.007556 0.006584 -0.012011 0.00000 -9.69873800e-01 1.13787616e-02 9.85227341e-03 1.57596915e+02 -6.38791740e+00 1.20311957e+02 -1.31194596e+00 -7.32768981e+00 5.65080999e+01 -10.4310 -7.6341 -6.5239 0.0007 0.0010 0.0010 42.6504 80.8410 116.8963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6412 80.8378 116.8961 175.6276 196.1487 275.4633 291.7169 357.2960 402.6649 432.0637 477.7427 499.0537 575.4714 580.9913 599.7324 613.5042 683.4560 691.9108 712.8535 718.0207 769.5515 836.8688 914.7552 936.2321 970.3958 990.0733 992.8861 996.5776 1017.5573 1033.7166 1068.7052 1096.4185 1148.3952 1161.9111 1176.0253 1197.6227 1217.5362 1297.7302 1332.1688 1355.2062 1382.0013 1384.8622 1445.4768 1465.4065 1489.5218 1594.3815 1612.6843 1654.3480 1721.8900 2999.3936 3052.0674 3132.3900 3145.2759 3163.2891 3190.1560 3193.2449 3618.5595 4.4933 4.9564 6.5187 6.2503 3.1680 5.3842 8.9647 5.4313 2.8489 9.1784 1.1061 3.1984 3.5257 4.8929 7.3244 6.3561 6.4925 1.9663 8.7722 6.6438 1.8248 1.2529 1.4578 6.2802 1.4039 5.7833 1.3371 1.8769 5.1607 2.2166 2.1407 1.6470 4.7965 1.0940 1.0487 1.1612 3.5706 1.9821 1.3167 4.1980 2.3943 3.9088 2.3142 1.1023 2.3231 6.3787 5.9199 10.9417 10.1445 1.0582 1.1048 1.0855 1.0909 1.0975 1.0944 1.0964 1.0802 0.0048 0.0191 0.0525 0.1136 0.0718 0.2407 0.4495 0.4085 0.2722 1.0095 0.1487 0.4693 0.6879 0.9731 1.5522 1.4095 1.7868 0.5546 2.6264 2.0181 0.6367 0.5170 0.7187 3.2433 0.7789 3.3401 0.7766 1.0983 3.1483 1.3956 1.4405 1.1665 3.7270 0.8702 0.8545 0.9813 3.1186 1.9667 1.3768 4.5425 2.6943 4.4168 2.8489 1.3947 3.0367 9.5536 9.0711 17.6437 17.7211 5.6092 6.0633 6.2751 6.3585 6.4704 6.5619 6.5872 8.3335 0.2368 10.8510 3.3095 2.0167 11.4254 0.5771 9.6358 1.2984 0.6833 5.9477 146.8285 6.7365 4.8621 9.3813 31.1764 1.5936 11.4812 47.8138 8.6462 26.3941 69.4801 0.0415 5.9486 13.7839 0.0462 0.1566 0.7340 1.0467 11.1835 4.0699 75.0272 7.5606 133.5904 0.8695 0.3365 9.7413 82.5007 64.3399 2.3185 265.0875 12.6294 7.3862 17.9824 26.2951 90.0161 3.5563 20.0631 510.5816 153.4134 22.0594 8.7833 0.0813 20.1929 28.7233 1.9185 2.0819 73.2654 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 0.03 -0.18 -0.03 -0.04 0.16 0.00 0.00 0.00 -0.01 -0.01 0.06 0.00 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