Gaussian 09 GINC-KIMIK2034 CBGUSER 000167682 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17409999999995 0 1 AuxInfo=1/0/N:13,9,11,12,8,5,10,6,7,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:25SO1NN2C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s1s3s4;s3;s5;s2s6;s10;s8;s12;s3;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9176.inp" -scrdir="/scratch/" chk=000167682.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167682 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 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 8 8 8 9 9 9 10 11 11 11 12 12 13 13 6 7 10 7 8 14 5 7 6 9 10 12 15 16 17 18 19 11 20 21 22 13 23 24 25 1.7149 1.7013 1.258 1.3904 1.4355 1.0172 1.3813 1.2975 1.3791 1.4777 1.4252 1.4925 1.0961 1.0963 1.0949 1.0946 1.0946 1.5336 1.0933 1.0949 1.0933 1.3379 1.0874 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 7 7 8 5 4 4 6 1 1 5 1 1 3 3 3 3 12 12 15 5 5 5 17 17 18 2 2 6 10 10 10 20 20 21 8 8 13 12 12 24 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 8 14 14 7 6 9 9 5 10 10 3 4 4 12 15 16 15 16 16 17 18 19 18 19 19 6 11 11 20 21 22 21 22 22 13 23 23 24 25 25 88.2808 123.9899 118.0564 117.9534 107.729 115.9147 117.9886 126.0967 109.6004 119.9223 130.4773 118.3523 118.4751 123.1726 109.0655 110.1 110.1258 108.7311 111.1377 107.6593 111.0824 110.767 110.7609 107.705 107.7079 108.6979 124.6164 115.3949 119.9887 110.341 109.2287 110.3382 107.8912 111.0705 107.8883 123.8648 117.6889 118.4351 120.4087 121.6008 117.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 8 8 14 14 7 7 7 14 14 14 7 7 5 5 4 4 9 9 4 4 4 6 6 6 1 1 5 5 3 3 15 15 16 16 2 2 2 6 6 6 8 8 23 23 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 7 7 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 5 10 3 4 1 4 1 4 12 15 16 12 15 16 6 9 1 3 1 10 1 10 17 18 19 17 18 19 2 11 2 11 13 23 13 23 13 23 20 21 22 20 21 22 24 25 24 25 -0.0058 -179.9836 179.9872 0.0033 -179.9757 0.0075 -0.1537 179.8295 179.9253 -60.8475 57.7167 0.1031 119.3303 -122.1055 -0.0053 179.9731 0.0004 -179.9827 0.0077 179.9824 -179.9687 0.006 0.0356 119.6901 -119.6186 -179.9885 -60.334 60.3573 179.9388 -0.0225 -0.0337 -179.995 -121.4317 59.8089 118.4935 -60.266 0.1648 -178.5946 118.5118 0.0673 -118.3721 -61.5234 -179.968 61.5926 -179.3827 0.6536 -0.6318 179.4044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 28274 LenC2= 5112 LenP2D= 16779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00309 0.00494 0.00835 0.01061 0.01653 0.01728 0.01747 0.01821 0.01937 0.02109 0.02160 0.02431 0.02922 0.02977 0.03126 0.05535 0.06759 0.06967 0.07189 0.07420 0.07488 0.09872 0.13363 0.14604 0.15531 0.15992 0.16000 0.16004 0.16014 0.16057 0.16093 0.16176 0.16237 0.16451 0.21267 0.22088 0.22620 0.23934 0.24898 0.25000 0.25033 0.25528 0.26229 0.29172 0.29694 0.33474 0.33842 0.34190 0.34245 0.34287 0.34305 0.34393 0.34428 0.34460 0.34724 0.35186 0.35398 0.35501 0.35659 0.39978 0.41572 0.44848 0.47691 0.48005 0.49946 0.58584 0.62066 0.80739 RFO step: Lambda=-2.18433689D-07. 1 2 0.00124474 0.00000091 0.00000500 0.00000497 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.48454 3.47324 2.41270 2.58506 2.79990 1.92797 2.63216 2.52723 2.66080 2.84299 2.76492 2.86355 2.08678 2.09232 2.08095 2.08604 2.08592 2.88744 2.09120 2.08001 2.09098 2.56300 2.07758 2.06977 2.07422 1.51255 2.14186 2.08311 2.05764 1.96514 2.02653 2.07191 2.18474 1.91614 2.12844 2.23860 2.10765 2.00442 2.17112 1.94280 1.84993 1.91635 1.94064 1.92627 1.88561 1.90862 1.93631 1.93633 1.92162 1.92179 1.83844 2.10952 2.10966 2.06400 1.93609 1.90418 1.93694 1.90560 1.87435 1.90616 2.16622 2.01707 2.09987 2.12283 2.12229 2.03799 0.00053 3.13984 3.14019 -0.00094 3.13184 -0.01027 0.02774 -3.11437 -2.14432 -0.03198 2.00057 0.96030 3.07264 -1.17799 -0.00064 -3.14153 0.00108 -3.14002 -0.00008 -3.13920 3.14076 0.00164 -0.00347 2.11941 -2.12658 3.13889 -1.02141 1.01578 -3.14095 0.00054 -0.00211 3.13938 -2.13318 1.01707 2.09166 -1.04128 -0.00062 -3.13355 2.09582 -0.00406 -2.10517 -1.04567 3.13763 1.03653 -3.11871 0.00922 0.01384 -3.14142 -0.00009 0.00012 0.00004 -0.00002 -0.00010 -0.00001 0.00007 -0.00021 0.00005 -0.00004 0.00001 0.00004 0.00000 0.00003 0.00003 0.00000 0.00000 0.00005 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00003 -0.00006 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00014 0.00044 0.00002 0.00005 -0.00002 0.00005 0.00008 -0.00039 -0.00006 -0.00003 -0.00008 0.00001 0.00005 0.00000 0.00006 -0.00002 -0.00002 0.00010 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00016 0.00011 -0.00014 -0.00006 0.00009 -0.00005 0.00013 -0.00008 0.00008 -0.00022 0.00014 -0.00030 0.00004 0.00026 -0.00010 0.00012 0.00000 0.00010 -0.00007 -0.00004 0.00004 0.00000 0.00001 -0.00014 -0.00015 0.00024 0.00003 -0.00013 0.00011 0.00008 -0.00021 0.00001 0.00002 0.00013 -0.00002 -0.00010 0.00014 -0.00005 -0.00001 -0.00009 0.00010 0.00005 -0.00001 0.00005 -0.00010 -0.00008 0.00008 -0.00040 -0.00024 -0.00237 -0.00224 -0.00221 -0.00206 -0.00192 -0.00189 -0.00007 -0.00005 0.00012 -0.00004 0.00000 0.00006 -0.00002 0.00004 0.00005 -0.00009 0.00021 0.00008 -0.00007 0.00023 -0.00005 0.00005 -0.00012 -0.00002 0.00063 0.00051 0.00048 0.00036 0.00051 0.00039 0.00035 0.00041 0.00057 0.00025 0.00031 0.00047 -0.00008 -0.00023 0.00004 -0.00010 -0.00018 0.00023 0.00004 -0.00005 -0.00021 -0.00005 0.00009 -0.00018 0.00010 -0.00009 0.00004 0.00009 -0.00007 0.00007 0.00004 0.00001 0.00001 0.00008 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00005 -0.00005 -0.00014 -0.00005 0.00014 0.00009 -0.00015 0.00009 0.00006 0.00013 0.00006 -0.00018 -0.00001 -0.00002 0.00003 0.00005 -0.00010 0.00034 -0.00014 -0.00010 -0.00004 0.00001 0.00006 0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00011 -0.00013 -0.00013 0.00014 -0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00006 0.00006 0.00000 -0.00070 -0.00041 -0.00034 0.00091 0.00015 -0.00122 0.00180 0.00043 0.00195 0.00175 0.00181 0.00032 0.00011 0.00017 0.00027 0.00036 -0.00086 0.00044 0.00042 0.00011 0.00032 0.00001 0.00023 0.00027 0.00028 0.00033 0.00037 0.00039 0.00001 -0.00048 0.00036 -0.00013 0.00093 0.00074 0.00111 0.00093 0.00133 0.00114 0.00097 0.00082 0.00093 0.00146 0.00131 0.00142 -0.00028 -0.00004 -0.00009 0.00016 -0.00004 0.00067 0.00006 0.00000 -0.00023 0.00000 0.00017 -0.00057 0.00004 -0.00012 -0.00004 0.00011 -0.00002 0.00007 0.00010 -0.00001 -0.00002 0.00018 -0.00004 0.00005 -0.00001 0.00006 0.00002 0.00001 0.00003 -0.00021 0.00000 -0.00016 0.00011 0.00018 -0.00020 0.00022 -0.00001 0.00021 -0.00017 -0.00005 -0.00031 0.00002 0.00029 -0.00005 0.00002 0.00034 -0.00004 -0.00017 -0.00008 0.00005 0.00005 0.00002 -0.00014 -0.00020 0.00022 0.00002 -0.00015 0.00012 0.00019 -0.00035 -0.00013 0.00016 0.00011 0.00003 -0.00011 0.00013 -0.00001 -0.00007 -0.00003 0.00010 -0.00065 -0.00041 -0.00029 0.00081 0.00008 -0.00114 0.00141 0.00020 -0.00042 -0.00049 -0.00040 -0.00174 -0.00181 -0.00172 0.00019 0.00031 -0.00074 0.00041 0.00042 0.00017 0.00030 0.00005 0.00028 0.00017 0.00049 0.00041 0.00030 0.00062 -0.00004 -0.00043 0.00024 -0.00015 0.00156 0.00126 0.00159 0.00129 0.00184 0.00153 0.00132 0.00123 0.00150 0.00171 0.00162 0.00189 -0.00036 -0.00027 -0.00005 0.00005 3.48450 3.47391 2.41276 2.58506 2.79967 1.92797 2.63232 2.52666 2.66084 2.84287 2.76488 2.86365 2.08676 2.09239 2.08104 2.08603 2.08590 2.88761 2.09116 2.08005 2.09097 2.56306 2.07761 2.06978 2.07426 1.51234 2.14186 2.08295 2.05775 1.96532 2.02633 2.07213 2.18473 1.91635 2.12827 2.23856 2.10734 2.00444 2.17141 1.94275 1.84995 1.91669 1.94060 1.92610 1.88553 1.90866 1.93637 1.93635 1.92148 1.92159 1.83866 2.10954 2.10952 2.06413 1.93628 1.90384 1.93681 1.90576 1.87447 1.90619 2.16611 2.01720 2.09985 2.12276 2.12225 2.03809 -0.00012 3.13942 3.13990 -0.00013 3.13192 -0.01140 0.02915 -3.11417 -2.14475 -0.03247 2.00017 0.95855 3.07083 -1.17972 -0.00045 -3.14123 0.00034 -3.13962 0.00034 -3.13903 3.14106 0.00169 -0.00319 2.11958 -2.12609 3.13930 -1.02111 1.01640 -3.14099 0.00010 -0.00186 3.13923 -2.13162 1.01832 2.09325 -1.03999 0.00122 -3.13202 2.09714 -0.00283 -2.10367 -1.04396 3.13925 1.03842 -3.11907 0.00895 0.01380 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000032 0.004965 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.193520e-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 R24 R25 1 1 2 3 3 3 4 4 5 5 6 8 8 8 9 9 9 10 11 11 11 12 12 13 13 6 7 10 7 8 14 5 7 6 9 10 12 15 16 17 18 19 11 20 21 22 13 23 24 25 1.8439 1.838 1.2767 1.368 1.4816 1.0202 1.3929 1.3374 1.408 1.5044 1.4631 1.5153 1.1043 1.1072 1.1012 1.1039 1.1038 1.528 1.1066 1.1007 1.1065 1.3563 1.0994 1.0953 1.0976 -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 = 0.0001|-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 = 0.0|-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 A35 A36 A37 A38 A39 A40 A41 6 7 7 8 5 4 4 6 1 1 5 1 1 3 3 3 3 12 12 15 5 5 5 17 17 18 2 2 6 10 10 10 20 20 21 8 8 13 12 12 24 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 8 14 14 7 6 9 9 5 10 10 3 4 4 12 15 16 15 16 16 17 18 19 18 19 19 6 11 11 20 21 22 21 22 22 13 23 23 24 25 25 86.6625 122.7194 119.3533 117.8939 112.5944 116.1118 118.7117 125.1765 109.7866 121.9506 128.2626 120.7593 114.8447 124.396 111.3142 105.9933 109.7989 111.1904 110.3671 108.0374 109.3557 110.9427 110.9436 110.1005 110.1103 105.3347 120.8665 120.8748 118.2587 110.93 109.1017 110.9782 109.1827 107.3925 109.2149 124.115 115.5696 120.3136 121.6295 121.5981 116.7681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 D46 D47 7 7 6 6 8 8 14 14 7 7 7 14 14 14 7 7 5 5 4 4 9 9 4 4 4 6 6 6 1 1 5 5 3 3 15 15 16 16 2 2 2 6 6 6 8 8 23 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 7 7 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 5 10 3 4 1 4 1 4 12 15 16 12 15 16 6 9 1 3 1 10 1 10 17 18 19 17 18 19 2 11 2 11 13 23 13 23 13 23 20 21 22 20 21 22 24 25 24 0.0306 179.8994 179.9195 -0.0536 179.4414 -0.5882 1.5895 -178.44 -122.8607 -1.8325 114.6245 55.0209 176.0491 -67.494 -0.0366 -179.9966 0.0619 -179.9101 -0.0048 -179.863 179.9522 0.094 -0.1989 121.4333 -121.844 179.8451 -58.5227 58.2 -179.9634 0.0307 -0.1207 179.8734 -122.2222 58.2736 119.8432 -59.661 -0.0353 -179.5395 120.0817 -0.2327 -120.6173 -59.9124 179.7731 59.3886 -178.6888 0.5281 0.7932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 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H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74100 1.22739 0.97716 1.00673 1.08635 0.82292 1.79199 1.80010 1.80767 0.21073 0.20929 0.20879 0.63181 0.73842 0.82669 0.24082 0.48313 0.84029 1.13251 0.85919 0.97356 0.86494 1.16451 1.24171 0.97015 0.30841 0.35251 0.36354 1.15907 0.83125 0.81829 0.69383 0.94340 0.97745 1.21307 0.08003 0.13515 0.47709 1.15969 0.83032 0.88609 0.72155 0.99533 1.05041 0.91900 0.06382 0.09904 0.29415 1.17442 0.81393 0.77815 0.26373 0.85714 0.94680 0.76237 0.04593 -0.13448 0.16680 1.17417 0.81388 0.74232 0.60415 0.91207 0.86896 0.92050 0.00136 0.00115 0.33214 1.17431 0.81407 0.78291 0.38816 0.88374 0.90425 0.83792 0.04173 0.18184 0.23719 1.17422 0.81426 0.73847 0.63831 0.82222 0.88324 0.97933 0.04647 0.07985 0.22011 1.17412 0.81431 0.72826 0.68691 0.94704 0.87832 0.94093 0.18688 0.17027 0.22564 1.17455 0.81383 0.78776 0.29992 0.89236 0.90293 0.70042 0.05070 0.06830 0.15295 1.17419 0.81423 0.72876 0.70881 0.94311 0.87732 0.92579 0.25218 0.15890 0.20909 1.17443 0.81412 0.75977 0.44337 0.88929 0.81984 0.89210 0.02555 0.19204 0.12132 1.17445 0.81425 0.76129 0.56185 0.91172 0.82591 0.88169 0.17909 0.24871 0.18884 0.49624 0.18033 0.51423 0.24388 0.51527 0.24437 0.51121 0.24810 0.50778 0.24288 0.50775 0.24290 0.51054 0.25099 0.50807 0.22882 0.51049 0.25067 0.52006 0.23888 0.51739 0.25623 0.51719 0.24895 5.0192 -2.4876 -0.2927 5.6095 -89.0296 -80.6445 -83.6860 0.9743 0.6040 1.5294 -4.5763 3.8089 0.7674 0.9743 0.6040 1.5294 132.2041 30.7736 0.7549 -6.9018 -29.9920 1.4602 1.6268 11.8058 -1.0109 7.7047 -4278.5545 -814.7695 -140.1619 -3.1078 55.1113 -45.4910 -1.8823 -7.0755 -1.7156 -788.3936 -692.3986 -157.1672 25.9449 -9.4076 -3.6488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:13,9,11,12,8,5,10,6,7,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:25SO1NN2C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s1s3s4;s3;s5;s2s6;s10;s8;s12;s3;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080537 0.000000 2.796628 6.228682 0.000000 2.689259 4.361003 2.393064 0.000000 2.672169 2.990120 3.581684 1.392877 0.000000 1.843940 2.384869 3.873531 2.376769 1.408036 0.000000 1.837958 4.864418 1.367956 1.337354 2.271562 2.526579 0.000000 4.201250 7.207971 1.481642 2.927825 4.309055 4.970157 2.501532 0.000000 4.146543 2.944075 4.876485 2.493359 1.504445 2.585851 3.665755 5.313536 0.000000 2.897638 1.276745 5.296113 3.784965 2.583579 1.463134 3.971134 6.431918 3.181840 0.000000 3.169903 2.442733 5.919738 4.918938 3.919684 2.567561 4.738195 7.235066 4.698327 1.527966 0.000000 5.103641 8.223881 2.474595 4.052115 5.386142 5.992022 3.572627 1.515323 6.358706 7.425197 8.150796 0.000000 6.267545 9.544078 3.569403 5.336021 6.693866 7.279209 4.802540 2.537922 7.653123 8.715996 9.379164 1.356282 0.000000 2.891815 6.733207 1.020240 3.294460 4.337344 4.348663 2.068928 2.156511 5.724962 5.677747 6.052861 2.765000 3.625923 0.000000 4.362255 6.759736 2.077566 2.402262 3.775386 4.705695 2.527140 1.104276 4.538654 6.152090 7.154301 2.173786 3.260077 2.995302 0.000000 4.784754 7.837062 2.128969 3.622327 4.971265 5.611500 3.185696 1.107210 5.939834 7.055759 7.821136 2.165633 2.662701 2.574231 1.789555 0.000000 4.771689 4.040308 4.878047 2.545123 2.138721 3.461350 3.868505 4.998927 1.101190 4.245956 5.745206 6.006751 7.244734 5.825019 4.071975 5.588649 0.000000 4.574695 2.704932 5.544922 3.234851 2.160816 2.914341 4.310586 6.030694 1.103886 3.176241 4.661536 6.909627 8.238057 6.346331 5.270035 6.770959 1.807402 0.000000 4.574519 2.700692 5.546761 3.237185 2.160777 2.912372 4.312159 6.036938 1.103820 3.173310 4.659359 7.210261 8.471178 6.354489 5.291317 6.527081 1.807455 1.755409 0.000000 3.051037 3.170648 5.780930 5.059020 4.224585 2.870037 4.707311 7.141160 5.147628 2.183419 1.106613 7.878892 9.087957 5.806410 7.154281 7.812720 6.141607 5.018624 5.320550 0.000000 4.267226 2.543956 7.000308 5.853022 4.729035 3.476273 5.787917 8.289305 5.257090 2.155676 1.100692 9.210702 10.454997 7.152834 8.152729 8.876320 6.346812 5.084604 5.080641 1.799046 0.000000 3.044323 3.173984 5.775461 5.056835 4.223416 2.867073 4.702879 7.139661 5.148879 2.183944 1.106501 8.140781 9.295343 5.807190 7.164568 7.591706 6.141912 5.323923 5.020388 1.783526 1.799314 0.000000 5.032308 7.960075 2.800322 4.034734 5.246848 5.821105 3.629918 2.223283 6.180095 7.193517 7.918579 1.099411 2.133876 3.107685 2.592179 3.124294 5.875187 6.566912 7.129763 7.548317 8.947322 8.043753 0.000000 7.043693 10.311905 4.469063 6.191373 7.513008 8.074094 5.661376 3.537572 8.447623 9.483591 10.110153 2.144108 1.095277 4.446573 4.181891 3.755644 8.030553 8.941933 9.325772 9.729505 11.178096 10.081118 2.485668 0.000000 6.647439 9.985211 3.886339 5.725532 7.107432 7.697474 5.175988 2.799599 8.066890 9.146522 9.798608 2.145769 1.097631 3.898290 3.564410 2.462074 7.634676 8.761005 8.788097 9.589641 10.883373 9.606710 3.119477 1.867439 0.000000 1.7048320 0.3156999 0.2734824 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 28274 LenC2= 5081 LenP2D= 16642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -931.772550518812 -931.088475105463 0.684075413349 -931.742430115037 -0.653955009574 -932.033036146021 -0.290606030984 -932.073306755299 -0.040270609278 -932.109693916287 -0.036387160988 -932.110894930030 -0.001201013743 -932.111012338470 -0.000117408440 -932.111044147831 -0.000031809361 -932.111045468417 -0.000001320586 -932.111096198513 -0.000050730096 -932.111093700156 0.000002498357 -932.111096594469 -0.000002894313 -932.111096631160 -0.000000036691 -932.111096655033 -0.000000023874 -932.111096659579 -0.000000004545 -932.111096659762 -0.000000000183 -932.111096659736 0.000000000026 -932.111096659750 -0.000000000014 -932.111096660 19 9.296392665505e+02 -3.913672254799e+03 1.190336089070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97469159e+00 -9.78710086e-01 -1.15142645e-01 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 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001093163 -0.079596506 -0.001202414 -0.011505024 0.030043902 0.001019511 -0.029987295 -0.012782233 -0.000624461 -0.011218536 0.034909494 0.001126454 -0.002567999 0.032241228 0.000714251 -0.025526739 0.014005661 0.001411273 0.089601299 -0.018299346 -0.005265734 0.007239898 0.009923233 -0.001046637 -0.004170865 0.011258895 0.000399282 -0.027292129 -0.020915435 0.001066165 0.003850031 0.003427174 -0.000173124 0.000046287 -0.000303672 -0.003380653 0.009601533 -0.001168211 0.006395281 0.000647191 -0.002433022 0.001255300 -0.002869217 0.007739521 -0.005750371 0.001055986 0.005292826 0.004255237 0.006022361 0.000763945 -0.000272442 -0.008022358 0.000495467 -0.001470846 -0.007823798 0.000407741 0.002211629 0.005235080 -0.007645892 -0.004326515 -0.003426929 0.003360749 0.000220207 0.005587644 -0.007765548 0.003566557 -0.001544311 -0.004769184 -0.008176098 0.007682561 -0.002549152 0.001119900 0.000478491 0.004358364 0.006928246 0.089601299 0.017323196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.140187617158 -932.140240592402 -0.000052975244 -932.140236283846 0.000004308556 -932.140241325346 -0.000005041500 -932.140292782168 -0.000051456822 -932.140292676093 0.000000106075 -932.140292811671 -0.000000135577 -932.140292951722 -0.000000140051 -932.140292982028 -0.000000030306 -932.140292982509 -0.000000000482 -932.140292982584 -0.000000000075 -932.140292982607 -0.000000000023 -932.140292982614 -0.000000000007 -932.140292983 13 9.284887384132e+02 -3.874785333972e+03 1.171721348380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -88.123785 -18.736636 -14.054401 -14.004659 -10.012958 -9.983447 -9.957988 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6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22730 0.97858 1.00645 1.08670 0.86451 1.79021 1.79708 1.80771 0.21163 0.21064 0.20954 0.59944 0.68707 0.81599 0.33221 0.54917 0.87975 1.13254 0.85916 0.97508 0.87422 1.20431 1.17605 0.98157 0.35438 0.31660 0.36818 1.15910 0.83124 0.81963 0.70959 0.94794 0.98383 1.18867 0.06207 0.14540 0.45446 1.15970 0.83039 0.88116 0.72844 0.99059 1.02838 0.92818 0.11665 0.12044 0.30476 1.17450 0.81400 0.77857 0.29705 0.84192 0.93201 0.75540 0.04929 -0.16576 0.16468 1.17441 0.81390 0.73900 0.65745 0.87921 0.81693 0.89210 0.03193 0.00810 0.31966 1.17450 0.81414 0.77667 0.42912 0.86328 0.86165 0.80671 0.03190 0.16385 0.22962 1.17429 0.81422 0.73487 0.67850 0.84308 0.87523 0.93146 0.09404 0.14597 0.15020 1.17418 0.81432 0.72792 0.70361 0.94399 0.86185 0.93514 0.18773 0.16489 0.22669 1.17462 0.81387 0.78838 0.33362 0.87999 0.89064 0.69525 0.07116 0.03789 0.16032 1.17421 0.81427 0.72698 0.71685 0.93706 0.87584 0.92110 0.24516 0.15739 0.21214 1.17450 0.81419 0.76333 0.44025 0.91345 0.74883 0.90835 -0.02782 0.22966 0.07905 1.17447 0.81430 0.75705 0.59196 0.92784 0.74289 0.93299 0.11695 0.27597 0.23277 0.49287 0.19057 0.50347 0.22370 0.51210 0.26358 0.50870 0.26081 0.50317 0.24540 0.50315 0.24496 0.50448 0.25388 0.50594 0.23826 0.50456 0.25379 0.51308 0.24377 0.51196 0.26329 0.51191 0.26920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C C C H H H H H H H H H H H H 0.204966 -0.242103 -0.301915 -0.088689 0.358334 -0.332691 -0.151432 -0.441876 -0.740307 0.154269 -0.780993 -0.043788 -0.567181 0.316565 0.272832 0.224321 0.230487 0.251430 0.251886 0.241637 0.255800 0.241658 0.243150 0.224747 0.218894 0.00000 1.98605294e+00 -9.51546182e-01 3.38340841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0480 -2.4186 0.8600 5.6632 -86.1077 -81.8451 -83.7855 2.3455 0.2470 -0.4535 -2.1949 2.0677 0.1273 2.3455 0.2470 -0.4535 123.6768 40.6165 -18.7653 -12.0372 -27.6922 11.7773 9.7500 13.0631 -4.3418 -1.8136 -4281.9772 -822.7350 -178.1341 15.7913 -88.9979 -79.2002 35.2307 -58.0695 40.3626 -853.8336 -696.3057 -168.7673 31.0790 -9.8084 -25.4641 0 -932.140293 3.164E-9 6.821E-5 -1.6318831,1.5372654,0.0946177,1.7438371,0.183667,-0.3371841 C01 [X(C9H12N2O1S1)] 1.9860529 -0.9515462 0.3383408 @ -0.000140281 -0.000036697 0.000018822 -0.000028015 0.000025654 -0.000018120 0.000085264 0.000036967 0.000042352 0.000123510 -0.000240156 0.000077988 -0.000095925 0.000162077 -0.000020906 0.000111772 -0.000144010 -0.000008368 0.000031644 0.000300210 -0.000108279 -0.000159058 -0.000085491 0.000022483 -0.000022367 -0.000082545 -0.000000831 0.000016706 0.000035707 0.000064941 0.000003350 -0.000083566 -0.000033581 0.000011400 0.000009774 -0.000036723 0.000020188 -0.000018405 0.000007719 -0.000023362 -0.000000710 -0.000019724 0.000004662 -0.000001588 -0.000008315 0.000037043 0.000036362 0.000009796 0.000014245 0.000026093 -0.000003151 0.000004711 0.000005222 -0.000004657 0.000012272 0.000010126 0.000009794 0.000003469 -0.000005663 0.000014601 -0.000015643 0.000028381 0.000001722 0.000003710 0.000013294 0.000010306 -0.000000319 0.000010913 -0.000016918 -0.000002256 -0.000005838 -0.000013832 0.000003282 0.000003892 0.000012884 184.17409999999995 AuxInfo=1/0/N:13,9,11,12,8,5,10,6,7,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:25SO1NN2C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s1s3s4;s3;s5;s2s6;s10;s8;s12;s3;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000167682 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17409999999995 0 1 AuxInfo=1/0/N:13,9,11,12,8,5,10,6,7,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:25SO1NN2C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s1s3s4;s3;s5;s2s6;s10;s8;s12;s3;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9894.inp" -scrdir="/scratch/" chk=000167682-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 000167682 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 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000068 0.051492 0.018692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.884656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.4349370590 162 372 162 52 52 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:13,9,11,12,8,5,10,6,7,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:25SO1NN2C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s1s3s4;s3;s5;s2s6;s10;s8;s12;s3;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080538 0.000000 2.796628 6.228682 0.000000 2.689259 4.361003 2.393065 0.000000 2.672169 2.990120 3.581684 1.392877 0.000000 1.843941 2.384869 3.873531 2.376769 1.408035 0.000000 1.837958 4.864418 1.367955 1.337355 2.271562 2.526580 0.000000 4.201250 7.207971 1.481641 2.927826 4.309055 4.970157 2.501531 0.000000 4.146543 2.944076 4.876485 2.493358 1.504446 2.585851 3.665756 5.313536 0.000000 2.897638 1.276745 5.296114 3.784965 2.583579 1.463133 3.971134 6.431918 3.181840 0.000000 3.169903 2.442733 5.919738 4.918938 3.919684 2.567561 4.738195 7.235066 4.698328 1.527967 0.000000 5.103641 8.223881 2.474595 4.052115 5.386142 5.992022 3.572627 1.515323 6.358706 7.425197 8.150795 0.000000 6.267545 9.544078 3.569403 5.336021 6.693866 7.279210 4.802540 2.537922 7.653123 8.715996 9.379164 1.356282 0.000000 2.891815 6.733207 1.020240 3.294461 4.337343 4.348663 2.068927 2.156511 5.724962 5.677746 6.052861 2.765000 3.625923 0.000000 4.362255 6.759736 2.077567 2.402262 3.775386 4.705695 2.527140 1.104276 4.538654 6.152089 7.154301 2.173786 3.260078 2.995302 0.000000 4.784754 7.837061 2.128969 3.622327 4.971265 5.611500 3.185695 1.107210 5.939834 7.055759 7.821136 2.165633 2.662701 2.574230 1.789555 0.000000 4.771689 4.040308 4.878047 2.545122 2.138721 3.461350 3.868506 4.998927 1.101189 4.245955 5.745206 6.006751 7.244734 5.825019 4.071974 5.588649 0.000000 4.574694 2.704933 5.544922 3.234851 2.160816 2.914340 4.310586 6.030694 1.103887 3.176241 4.661536 6.909627 8.238056 6.346331 5.270035 6.770958 1.807401 0.000000 4.574518 2.700692 5.546762 3.237185 2.160777 2.912372 4.312159 6.036938 1.103820 3.173309 4.659359 7.210261 8.471178 6.354488 5.291316 6.527080 1.807456 1.755410 0.000000 3.051036 3.170649 5.780930 5.059020 4.224585 2.870038 4.707311 7.141160 5.147628 2.183420 1.106613 7.878891 9.087957 5.806410 7.154281 7.812719 6.141606 5.018624 5.320550 0.000000 4.267226 2.543956 7.000308 5.853022 4.729034 3.476273 5.787917 8.289304 5.257091 2.155676 1.100691 9.210702 10.454997 7.152834 8.152729 8.876319 6.346811 5.084604 5.080640 1.799046 0.000000 3.044323 3.173984 5.775461 5.056834 4.223416 2.867073 4.702878 7.139661 5.148880 2.183944 1.106502 8.140781 9.295343 5.807189 7.164567 7.591705 6.141911 5.323922 5.020387 1.783526 1.799315 0.000000 5.032308 7.960076 2.800322 4.034735 5.246848 5.821106 3.629918 2.223283 6.180095 7.193517 7.918579 1.099410 2.133876 3.107685 2.592180 3.124294 5.875187 6.566912 7.129764 7.548317 8.947322 8.043753 0.000000 7.043694 10.311906 4.469063 6.191374 7.513008 8.074094 5.661376 3.537572 8.447623 9.483591 10.110153 2.144109 1.095277 4.446573 4.181892 3.755644 8.030553 8.941932 9.325772 9.729506 11.178096 10.081118 2.485668 0.000000 6.647439 9.985211 3.886339 5.725533 7.107432 7.697475 5.175988 2.799599 8.066890 9.146522 9.798609 2.145769 1.097632 3.898291 3.564410 2.462074 7.634676 8.761005 8.788097 9.589641 10.883373 9.606710 3.119477 1.867440 0.000000 C9H12N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:13,9,11,12,8,5,10,6,7,3,4,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:25SO1NN2C3C3C3CCC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s5;s1s3s4;s3;s5;s2s6;s10;s8;s12;s3;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7048320 0.3156999 0.2734824 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= 28274 LenC2= 5081 LenP2D= 16642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -931.815734085543 -931.000618902531 0.815115183012 -931.752271853843 -0.751652951312 -932.040111462270 -0.287839608427 -932.109968218315 -0.069856756044 -932.138134392912 -0.028166174598 -932.139893080588 -0.001758687676 -932.140051980771 -0.000158900183 -932.140102037023 -0.000050056252 -932.140106890075 -0.000004853053 -932.140108263920 -0.000001373844 -932.140262743714 -0.000154479794 -932.140260691754 0.000002051960 -932.140263189110 -0.000002497356 -932.140263165571 0.000000023540 -932.140263236274 -0.000000070703 -932.140263242074 -0.000000005800 -932.140263242200 -0.000000000126 -932.140263242242 -0.000000000042 -932.140263242245 -0.000000000002 -932.140263242 20 9.284888651471e+02 -3.874785638735e+03 1.171721573286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339015. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 7.23D+02 2.26D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 3.32D+02 3.47D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 6.87D-01 1.47D-01. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 6.64D-04 2.69D-03. 48 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 6.43D-08 2.89D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 5.71D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 6.87D-16 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.902 5.022 124.257 8.296 -0.019 74.870 464.241 16.683 255.105 31.527 1.768 118.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.500S Sat Sep 9 12:47:09 2017 -88.12378 -18.73663 -14.05440 -14.00465 -10.01295 -9.98344 -9.95798 -9.95461 -9.93301 -9.92632 -9.91468 -9.89252 -9.88586 -7.72517 -5.74728 -5.74314 -5.73581 -0.92979 -0.91856 -0.86064 -0.74081 -0.73418 -0.69960 -0.66989 -0.64561 -0.61008 -0.58311 -0.52801 -0.52129 -0.48417 -0.47884 -0.42719 -0.41844 -0.41400 -0.40605 -0.39703 -0.38117 -0.37842 -0.36123 -0.35547 -0.35072 -0.34334 -0.33623 -0.32924 -0.31302 -0.30635 -0.27072 -0.25453 -0.24927 -0.23307 -0.19061 -0.18893 -0.08539 -0.04890 -0.03465 -0.01508 0.02773 0.03825 0.06123 0.09642 0.10140 0.10753 0.11072 0.11963 0.13597 0.13721 0.14916 0.15368 0.15575 0.17391 0.17923 0.18467 0.19643 0.20699 0.22311 0.22964 0.24497 0.24933 0.25453 0.26020 0.26415 0.27121 0.27582 0.28612 0.29808 0.30928 0.31630 0.32380 0.32636 0.33489 0.34345 0.35464 0.36463 0.37819 0.38960 0.39916 0.41113 0.43607 0.44457 0.45743 0.45940 0.46184 0.48362 0.50918 0.52490 0.53637 0.54507 0.55978 0.58048 0.58808 0.59076 0.64977 0.66205 0.68395 0.71925 0.75395 0.77031 0.77923 0.79544 0.83317 0.84888 0.86572 0.89080 0.89905 0.91411 0.92725 0.94396 0.99271 1.02406 1.05401 1.05651 1.06446 1.09665 1.09884 1.11658 1.14351 1.15943 1.16957 1.22778 1.25888 1.31258 1.31898 1.38927 1.47389 1.67807 5.08918 5.12566 5.23256 7.47799 22.33564 22.37993 22.43200 22.55708 22.57103 22.62333 22.63734 22.66381 22.69872 31.46676 31.53181 41.55771 191.74762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C C C H H H H H H H H H H H H 0.205008 -0.242194 -0.302002 -0.088764 0.358377 -0.332846 -0.151301 -0.441858 -0.740235 0.154494 -0.781080 -0.043714 -0.567208 0.316573 0.272805 0.224316 0.230467 0.251399 0.251850 0.241653 0.255804 0.241679 0.243133 0.224736 0.218907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C C C C C C C 0.205008 -0.242194 0.014571 -0.088764 0.358377 -0.332846 -0.151301 0.055264 -0.006520 0.154494 -0.041943 0.199419 -0.123564 0.00000 -1.96551453e+00 -1.03830214e+00 -1.50260473e-01 2.37902095e+02 5.02220586e+00 1.24256735e+02 8.29622638e+00 -1.88337591e-02 7.48696138e+01 -5.2417 0.0014 0.0015 0.0026 2.1201 6.2681 20.8183 53.0223 60.3081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6863 53.0154 60.3039 74.4166 76.5267 101.6482 109.2491 144.4532 188.3994 199.8694 263.9499 275.5523 315.2050 339.0238 386.9687 418.1578 454.4672 505.1132 513.8700 543.2712 576.8203 603.4983 635.7271 657.3662 664.9625 716.0210 898.7157 919.5966 945.4416 959.0425 976.2753 997.4992 1010.5606 1019.8518 1034.3462 1041.4570 1048.8639 1141.0997 1168.8802 1245.3233 1282.2409 1290.6158 1332.2405 1340.2476 1367.6332 1398.2164 1427.4154 1439.1897 1447.5399 1454.1604 1457.5260 1465.3510 1469.5320 1498.2186 1546.4562 1575.4630 1657.1003 2979.3589 2992.6332 3001.1555 3063.9536 3066.1388 3080.7011 3089.5879 3111.0798 3121.6528 3121.8147 3201.4206 3569.9926 3.8061 3.9426 1.7499 2.7461 1.0439 1.7519 3.2782 4.0232 3.4219 4.2025 5.2843 4.9866 3.3359 2.6618 6.1739 3.8381 2.2079 1.7531 4.9187 2.2788 3.7902 4.9609 3.2115 4.4159 2.3561 4.3363 1.5461 2.9384 3.1230 1.3557 2.1148 2.1249 1.3737 1.6832 2.4771 1.5500 2.6087 1.9734 3.1761 1.2445 1.2376 5.2194 1.2661 5.2831 1.2431 1.2216 1.1925 1.1555 1.0450 1.1404 1.0481 1.5552 1.1216 4.7484 5.9948 7.9609 4.5857 1.0372 1.0628 1.0363 1.0972 1.0989 1.0957 1.0604 1.0951 1.0995 1.1015 1.1142 1.0777 0.0010 0.0065 0.0037 0.0090 0.0036 0.0107 0.0231 0.0495 0.0716 0.0989 0.2169 0.2231 0.1953 0.1803 0.5447 0.3954 0.2687 0.2635 0.7653 0.3963 0.7430 1.0645 0.7647 1.1243 0.6138 1.3099 0.7358 1.4641 1.6447 0.7347 1.1876 1.2457 0.8266 1.0315 1.5614 0.9905 1.6909 1.5139 2.5567 1.1371 1.1988 5.1223 1.3239 5.5913 1.3699 1.4071 1.4315 1.4101 1.2902 1.4208 1.3119 1.9675 1.4270 6.2799 8.4469 11.6420 7.4192 5.4246 5.6081 5.4992 6.0690 6.0868 6.1269 5.9637 6.2452 6.3126 6.3251 6.7282 8.0927 0.2633 1.1875 1.2696 0.0880 0.8310 2.9388 0.3355 0.7883 0.5413 6.8411 3.8798 1.6742 2.7048 1.1535 0.7015 10.5998 17.6672 86.0448 23.0380 18.1153 40.8197 1.3689 1.5694 4.9698 15.7326 2.5337 8.1645 12.1875 57.7417 76.0094 14.4262 1.4769 16.2684 2.2421 72.3079 10.7752 14.6911 8.7552 39.5916 101.8780 1.8043 96.1508 29.7109 167.5195 46.5755 63.3240 35.3841 95.7116 13.5872 18.7353 21.4517 41.0229 20.2388 418.0155 527.6104 261.1279 22.9824 3.5820 50.3598 7.7882 13.6316 4.2981 7.2328 11.1797 8.9696 11.1791 21.8336 22.6009 84.7311 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 0.07 0.04 -0.02 -0.13 0.00 0.04 0.17 0.03 0.03 0.07 0.03 0.01 0.02 0.02 0.00 0.00 0.01 0.03 0.10 0.01 0.06 0.13 0.05 0.00 -0.03 0.03 -0.01 -0.07 0.01 -0.02 -0.08 -0.14 -0.10 -0.05 -0.11 -0.06 -0.27 -0.01 0.05 0.13 0.00 0.04 0.33 0.15 0.20 0.06 0.06 0.01 0.00 0.10 0.01 -0.06 0.02 -0.01 -0.07 0.06 0.01 -0.03 0.02 -0.03 -0.15 -0.06 -0.04 -0.04 -0.29 -0.25 0.02 -0.23 -0.17 -0.40 0.04 0.09 -0.34 -0.04 0.05 -0.05 0.03 -0.08 0.04 -0.01 0.11 -0.07 0.04 0.08 -0.09 0.04 0.04 -0.06 0.00 0.01 -0.03 0.00 0.09 -0.08 -0.03 0.11 0.09 0.09 0.02 -0.07 -0.02 -0.04 0.05 -0.09 -0.07 0.18 0.01 -0.11 0.07 0.04 -0.27 0.06 -0.01 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