Gaussian 09 GINC-KIMIK2132 CBGUSER 000090448 EM64L-G09RevD.01 16-Jun-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s4;s5;s9;s10s11;s1s2s7;s7;s7;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10009.inp" -scrdir="/scratch/" chk=000090448.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 22 13 4 6 7 5 9 8 10 8 16 13 14 15 17 11 18 12 19 12 20 21 1.3577 0.9809 1.222 1.3767 1.3691 1.4471 1.3966 1.3994 1.4229 1.409 1.376 1.0818 1.5041 1.0955 1.0938 1.0813 1.3978 1.0845 1.3997 1.0862 1.3936 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 6 3 3 5 4 4 8 3 3 8 3 3 3 13 13 14 5 5 6 4 4 11 5 5 12 9 9 12 10 10 11 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 6 7 7 5 9 9 8 10 10 8 16 16 13 14 15 14 15 15 6 17 17 11 18 18 12 19 19 12 20 20 11 21 21 2 7 7 111.8868 110.1763 125.5494 124.2742 107.115 130.2212 122.6638 107.0641 118.7714 134.1645 107.9244 121.2793 130.7961 112.3582 107.6104 108.7118 109.1435 110.0852 108.8448 107.72 126.876 125.4039 117.5473 122.0486 120.4036 119.1977 120.7915 120.0108 121.0407 119.4085 119.5507 120.7791 119.524 119.6969 123.6914 109.9286 126.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 22 22 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 9 9 3 3 5 5 4 4 10 10 4 4 8 8 3 3 16 16 3 3 14 14 15 15 4 4 18 18 5 5 19 19 9 9 20 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 2 7 5 9 5 9 8 16 8 16 13 14 15 13 14 15 8 10 8 10 11 18 11 18 6 17 6 17 12 19 12 19 5 17 5 17 1 2 1 2 1 2 12 20 12 20 11 21 11 21 10 21 10 21 0.0622 179.9324 -0.007 -179.9982 179.9939 0.0027 0.0027 179.8882 -179.9983 -0.1127 -89.9943 149.8345 32.104 90.0068 -30.1644 -147.8949 0.0084 -179.9788 -179.9995 0.0132 -179.9973 0.2526 0.0127 -179.7375 -0.0069 -179.9706 179.9775 0.0139 -0.0335 179.9871 179.9835 0.004 0.0027 179.967 -179.8681 0.0962 -179.8671 -0.0013 -60.588 119.2779 58.8174 -121.3167 -0.0183 -179.9386 179.7362 -0.1841 0.0285 -179.9911 -179.992 -0.0115 -0.0021 -179.9825 179.9181 -0.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4380 LenP2D= 15537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.28D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00581 0.01257 0.01936 0.02018 0.02041 0.02054 0.02087 0.02105 0.02127 0.02136 0.02149 0.02223 0.02260 0.02625 0.03508 0.03873 0.05167 0.06436 0.09331 0.13800 0.14890 0.15990 0.16000 0.16001 0.16002 0.16076 0.16193 0.21734 0.22005 0.22593 0.23171 0.23957 0.24420 0.24794 0.25073 0.28688 0.32118 0.34114 0.34232 0.35168 0.35185 0.35239 0.35406 0.35588 0.35847 0.36318 0.39112 0.40768 0.41439 0.43026 0.44662 0.45406 0.46397 0.47124 0.49612 0.50176 0.51421 0.53254 0.96977 RFO step: Lambda=-7.12663406D-08. 1 2 3 0.00149850 0.00000119 0.00000000 0.00000083 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.65250 1.88097 2.34874 2.65841 2.66051 2.73818 2.72238 2.66929 2.73887 2.68290 2.62687 2.05848 2.90227 2.08927 2.08690 2.05685 2.66476 2.07085 2.66143 2.07049 2.69547 2.07061 2.07054 1.91456 1.89509 2.19206 2.19457 1.87415 2.27347 2.13551 1.86935 2.07645 2.33739 1.91444 2.10150 2.26724 1.98697 1.92465 1.93205 1.87355 1.88721 1.85364 1.87158 2.21509 2.19652 2.04892 2.13189 2.10232 2.07626 2.10269 2.10423 2.11572 2.08382 2.08363 2.11350 2.09109 2.07860 2.15211 1.89906 2.23185 -0.00952 3.11434 0.01778 -3.13492 3.10394 -0.04876 -0.01673 3.12060 -3.10280 0.03454 -1.51845 2.65785 0.61174 1.55840 -0.54848 -2.59460 -0.01236 3.12789 3.13926 -0.00367 -3.12499 0.02797 0.00406 -3.12617 0.00233 -3.13898 -3.13763 0.00423 0.00091 3.14050 3.14073 -0.00287 0.00869 -3.13317 -3.12812 0.01321 2.99171 -0.16866 -1.15622 1.96660 0.83695 -2.32342 -0.00180 -3.13802 3.12863 -0.00759 0.00125 3.13962 -3.13834 0.00003 -0.00082 -3.13921 3.13540 -0.00299 0.00007 -0.00002 -0.00013 -0.00004 -0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00005 0.00017 0.00000 0.00002 -0.00019 0.00005 -0.00008 -0.00003 -0.00007 -0.00011 -0.00001 0.00012 -0.00003 0.00007 0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00011 0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00008 0.00000 -0.00001 0.00000 -0.00002 0.00015 0.00008 -0.00003 -0.00017 -0.00001 0.00006 0.00000 -0.00006 0.00003 -0.00005 0.00002 0.00004 -0.00007 0.00002 -0.00001 0.00007 -0.00005 -0.00002 0.00011 -0.00009 -0.00002 0.00019 -0.00017 0.00020 0.00038 -0.00008 0.00005 0.00114 0.00127 -0.00006 -0.00015 -0.00128 -0.00136 0.00001 -0.00004 -0.00016 0.00143 0.00138 0.00126 0.00019 0.00010 0.00007 -0.00002 -0.00009 0.00005 0.00006 0.00020 -0.00022 0.00002 -0.00012 0.00012 -0.00004 0.00000 -0.00015 -0.00011 0.00018 -0.00006 0.00027 0.00003 0.00091 0.00111 0.00106 0.00126 0.00094 0.00114 -0.00005 -0.00001 -0.00019 -0.00015 0.00006 0.00006 0.00002 0.00002 -0.00001 -0.00002 -0.00005 -0.00005 0.00013 -0.00004 -0.00013 -0.00007 -0.00002 -0.00003 -0.00012 0.00005 -0.00001 0.00004 0.00005 0.00000 -0.00009 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00007 0.00004 -0.00009 0.00005 0.00003 0.00001 -0.00004 -0.00001 -0.00007 0.00008 0.00008 -0.00012 0.00008 -0.00011 0.00010 -0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00003 0.00003 -0.00004 0.00006 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00008 0.00005 -0.00003 -0.00005 0.00008 -0.00011 -0.00033 -0.00046 -0.00022 0.00062 0.00086 0.00032 0.00008 -0.00076 -0.00100 0.00068 0.00085 0.00093 0.00194 0.00211 0.00219 0.00043 0.00030 0.00021 0.00008 -0.00034 -0.00026 -0.00007 0.00002 -0.00024 -0.00012 -0.00007 0.00005 -0.00006 0.00004 -0.00024 -0.00014 -0.00005 -0.00016 0.00023 0.00011 -0.00090 -0.00114 -0.00108 -0.00131 -0.00113 -0.00137 0.00003 0.00004 -0.00005 -0.00004 0.00003 0.00003 -0.00007 -0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00016 0.00001 0.00003 -0.00007 0.00000 -0.00023 -0.00007 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00006 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00018 0.00005 -0.00009 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00008 0.00008 0.00006 0.00003 0.00016 -0.00014 -0.00007 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00005 0.00014 -0.00009 0.00009 0.00006 -0.00054 -0.00017 0.00176 0.00213 0.00026 -0.00007 -0.00204 -0.00236 0.00069 0.00081 0.00077 0.00337 0.00349 0.00344 0.00062 0.00040 0.00028 0.00006 -0.00043 -0.00020 -0.00001 0.00022 -0.00046 -0.00010 -0.00020 0.00017 -0.00010 0.00003 -0.00039 -0.00025 0.00013 -0.00023 0.00050 0.00014 0.00000 -0.00003 -0.00002 -0.00006 -0.00019 -0.00023 -0.00001 0.00003 -0.00023 -0.00019 0.00008 0.00009 -0.00005 -0.00004 -0.00002 -0.00004 -0.00007 -0.00008 2.65235 1.88097 2.34877 2.65835 2.66051 2.73795 2.72231 2.66925 2.73883 2.68287 2.62681 2.05846 2.90231 2.08925 2.08695 2.05685 2.66474 2.07083 2.66141 2.07048 2.69543 2.07059 2.07053 1.91457 1.89506 2.19202 2.19476 1.87419 2.27339 2.13556 1.86932 2.07643 2.33743 1.91443 2.10142 2.26733 1.98702 1.92468 1.93221 1.87341 1.88714 1.85358 1.87160 2.21508 2.19651 2.04890 2.13187 2.10236 2.07626 2.10268 2.10424 2.11571 2.08386 2.08360 2.11351 2.09112 2.07855 2.15206 1.89920 2.23176 -0.00943 3.11440 0.01723 -3.13509 3.10570 -0.04663 -0.01648 3.12054 -3.10484 0.03218 -1.51776 2.65867 0.61250 1.56177 -0.54499 -2.59115 -0.01175 3.12829 3.13954 -0.00361 -3.12542 0.02776 0.00405 -3.12595 0.00187 -3.13908 -3.13783 0.00440 0.00081 3.14054 3.14034 -0.00312 0.00883 -3.13340 -3.12762 0.01335 2.99171 -0.16869 -1.15624 1.96654 0.83676 -2.32365 -0.00181 -3.13799 3.12839 -0.00778 0.00133 3.13972 -3.13839 -0.00001 -0.00084 -3.13925 3.13533 -0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000018 0.006673 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185204e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 22 13 4 6 7 5 9 8 10 8 16 13 14 15 17 11 18 12 19 12 20 21 1.4036 0.9954 1.2429 1.4068 1.4079 1.449 1.4406 1.4125 1.4493 1.4197 1.3901 1.0893 1.5358 1.1056 1.1043 1.0884 1.4101 1.0958 1.4084 1.0957 1.4264 1.0957 1.0957 -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 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 13 4 4 6 3 3 5 4 4 8 3 3 8 3 3 3 13 13 14 5 5 6 4 4 11 5 5 12 9 9 12 10 10 11 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 6 7 7 5 9 9 8 10 10 8 16 16 13 14 15 14 15 15 6 17 17 11 18 18 12 19 19 12 20 20 11 21 21 2 7 7 109.6963 108.5807 125.5959 125.7398 107.3807 130.2604 122.3558 107.1056 118.9719 133.9224 109.6891 120.407 129.9033 113.8448 110.2743 110.6984 107.3464 108.1293 106.2057 107.2338 126.9151 125.851 117.3945 122.1484 120.454 118.961 120.4752 120.5637 121.2219 119.3943 119.383 121.0944 119.8105 119.0948 123.3069 108.8082 127.8758 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 22 22 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 9 9 3 3 5 5 4 4 10 10 4 4 8 8 3 3 16 16 3 3 14 14 15 15 4 4 18 18 5 5 19 19 9 9 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 13 13 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 2 7 5 9 5 9 8 16 8 16 13 14 15 13 14 15 8 10 8 10 11 18 11 18 6 17 6 17 12 19 12 19 5 17 5 17 1 2 1 2 1 2 12 20 12 20 11 21 11 21 10 21 10 -0.5454 178.4386 1.0185 -179.6176 177.8426 -2.7935 -0.9588 178.7974 -177.7772 1.9791 -87.0009 152.2839 35.0501 89.2896 -31.4256 -148.6594 -0.7084 179.2149 179.8663 -0.2104 -179.049 1.6024 0.2324 -179.1162 0.1338 -179.8505 -179.7731 0.2426 0.0522 179.9375 179.9505 -0.1642 0.4981 -179.5174 -179.2278 0.7567 171.4122 -9.6635 -66.2466 112.6777 47.9537 -133.122 -0.1031 -179.7952 179.2571 -0.435 0.0717 179.887 -179.8135 0.0018 -0.0469 -179.8635 179.6453 -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|-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 0 166.11249999999995 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13228 0.85946 0.95115 0.86507 1.05838 1.22185 1.20005 0.25461 0.45206 0.39917 1.13251 0.85916 0.97890 0.83948 1.24716 1.05913 1.08386 0.41908 0.36940 0.20188 1.15907 0.83108 0.82390 0.67147 0.98237 0.99574 1.15579 0.07229 0.07463 0.37418 1.17424 0.81388 0.76398 0.27027 0.83782 0.95119 0.84971 -0.04645 -0.08171 0.18069 1.17425 0.81392 0.75722 0.37954 0.92852 0.91057 0.82118 -0.11900 -0.14937 0.18289 1.17433 0.81420 0.76335 0.42784 0.95886 0.82354 0.83867 0.10941 0.07107 0.23938 1.17418 0.81419 0.73566 0.66578 0.82677 0.95906 0.91432 0.08985 0.20616 0.13230 1.17425 0.81413 0.74100 0.53803 0.89564 0.93209 0.83879 0.08412 0.15288 0.25885 1.17429 0.81413 0.74833 0.49849 0.92829 0.91319 0.81124 0.12646 0.08469 0.25725 1.17435 0.81406 0.75128 0.53933 0.91725 0.92888 0.77949 0.12217 0.14301 0.24170 1.17436 0.81414 0.75398 0.51245 0.90500 0.93917 0.78417 -0.00894 0.13205 0.22777 1.17436 0.81416 0.75327 0.50567 0.92826 0.91444 0.78967 0.14172 -0.01046 0.23658 1.17458 0.81404 0.81360 0.17532 0.81221 0.74723 0.91039 0.09972 0.16486 0.09912 0.51045 0.21706 0.51062 0.21363 0.51688 0.23102 0.51657 0.22662 0.52154 0.24973 0.52046 0.23827 0.52029 0.25369 0.52031 0.25250 0.47592 0.13646 -2.7852 0.3369 -1.7033 3.2821 -60.8393 -67.3154 -81.7562 -1.4157 3.0282 0.0370 9.1310 2.6549 -11.7859 -1.4157 3.0282 0.0370 -41.3770 -2.3015 -5.7353 -3.9773 12.3020 25.2360 -1.8231 -0.6375 2.4879 -11.0636 -1808.8772 -683.5830 -243.0407 -79.3600 -89.0308 2.9901 -6.5828 3.5475 3.1000 -423.4597 -435.1688 -175.2191 37.1693 -4.0591 -5.1272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s4;s5;s9;s10s11;s1s2s7;s7;s7;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330449 0.000000 3.691922 2.911471 0.000000 4.545229 3.602730 1.406771 0.000000 5.788000 4.479104 2.294598 1.440621 0.000000 4.659492 3.531078 1.407879 2.285454 2.286203 0.000000 2.391438 2.499485 1.448980 2.539979 3.701490 2.542597 0.000000 5.823654 4.427785 2.287613 2.324708 1.449346 1.390079 3.685769 0.000000 4.717239 4.107414 2.557853 1.412526 2.499739 3.671898 3.165101 3.678024 0.000000 6.936298 5.584025 3.629727 2.464230 1.419731 3.691023 4.962848 2.640265 2.884678 0.000000 6.062479 5.273034 3.772468 2.411773 2.832553 4.644101 4.557037 4.251075 1.410130 2.468404 0.000000 7.038987 5.906682 4.185256 2.799634 2.436291 4.652184 5.291241 3.851611 2.471485 1.408368 1.426379 0.000000 1.403643 1.242897 2.501506 3.384983 4.508525 3.406483 1.535816 4.500313 3.813574 5.694303 5.145978 5.943897 0.000000 2.668812 3.127888 2.105256 3.392918 4.362730 2.721187 1.105594 4.035102 4.156635 5.703109 5.526873 6.171789 2.143263 0.000000 2.537162 3.233353 2.109565 2.739819 4.079942 3.387335 1.104339 4.360472 2.902845 5.171968 4.290932 5.241846 2.152626 1.767316 0.000000 4.675111 3.696613 2.172815 3.310813 3.356992 1.089298 2.815768 2.249801 4.652777 4.743920 5.703029 5.740528 3.546533 2.594920 3.783763 0.000000 6.779931 5.270735 3.336725 3.381488 2.276033 2.211178 4.686985 1.088439 4.688981 3.091700 5.096479 4.453579 5.446455 4.912987 5.408788 2.726756 0.000000 4.105519 3.977866 2.908570 2.200781 3.500572 4.229654 2.985932 4.522885 1.095846 3.980401 2.180776 3.464284 3.488245 3.996913 2.430713 5.080850 5.581787 0.000000 7.896564 6.405208 4.484051 3.465036 2.189503 4.255249 5.882256 2.982463 3.980297 1.095655 3.462410 2.180199 6.605560 6.539164 6.173998 5.223224 3.043141 5.075970 0.000000 6.524994 5.937936 4.702735 3.409917 3.928061 5.681305 5.290077 5.345045 2.169284 3.451408 1.095718 2.183764 5.775795 6.286432 4.857612 6.720638 6.188985 2.503382 4.355006 0.000000 8.061950 6.905751 5.280017 3.895075 3.432365 5.694412 6.376291 4.787209 3.452049 2.172167 2.180593 1.095685 6.990949 7.262467 6.282698 6.778019 5.250904 4.353055 2.510216 2.496775 0.000000 0.995365 2.423769 4.453676 5.243647 6.435393 5.341180 3.272233 6.464341 5.369211 7.540859 6.646843 7.619134 1.975534 3.564332 3.482449 5.319319 7.382797 4.752405 8.481286 7.058596 8.610129 0.000000 1.5599151 0.5355011 0.4438635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4366 LenP2D= 15427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.86D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.636070771290 -590.582752446822 0.053318324468 -590.823931925918 -0.241179479096 -590.739384394759 0.084547531159 -590.877587689411 -0.138203294652 -590.905210774262 -0.027623084851 -590.906121598626 -0.000910824363 -590.906218206879 -0.000096608253 -590.906225196523 -0.000006989644 -590.906192534337 0.000032662186 -590.906192553115 -0.000000018777 -590.906192733033 -0.000000179919 -590.906192786608 -0.000000053575 -590.906192797634 -0.000000011026 -590.906192798659 -0.000000001026 -590.906192798688 -0.000000000028 -590.906192798705 -0.000000000017 -590.906192798700 0.000000000005 -590.906192799 18 5.889750369492e+02 -2.876340824871e+03 9.478201622837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09579981e+00 1.32561051e-01 -6.70113601e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020921156 0.009120576 -0.021101909 0.008002356 -0.003372496 0.036760603 -0.028873176 0.018559563 -0.013372762 -0.009258903 0.022086239 -0.004012026 0.025536148 -0.008870653 0.008229608 0.000178189 -0.017645104 0.003205853 0.013589706 -0.008040158 -0.004587233 0.008878879 -0.025815631 0.006066663 -0.003332969 0.005537468 -0.002139517 0.006731588 -0.002552873 0.001909052 -0.011002061 0.016510077 -0.005815090 0.015575742 -0.013371524 0.006073030 0.006935859 -0.001894994 -0.011505862 -0.006631980 0.000588687 -0.005593483 -0.004046450 0.005101340 -0.005616442 -0.002963319 -0.003574252 0.000097598 0.002703149 -0.004254997 0.001272595 -0.005395374 0.005408386 -0.001601909 0.004235233 -0.004663126 0.001882889 0.000831580 0.005975190 -0.000604812 0.005500620 0.002021547 0.001262922 -0.006273662 0.003146734 0.009190232 0.036760603 0.011141298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.916429265406 -590.916453197525 -0.000023932119 -590.916452054198 0.000001143327 -590.916453428366 -0.000001374168 -590.916453440150 -0.000000011785 -590.916453444781 -0.000000004631 -590.916453445223 -0.000000000443 -590.916453445289 -0.000000000066 -590.916453445279 0.000000000010 -590.916453445 9 5.881030442098e+02 -2.849731782105e+03 9.350671435608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828073 -18.786307 -14.053130 -10.055509 -9.975652 -9.934947 -9.932749 -9.904528 -9.902239 -9.898707 -9.897987 -9.894110 -9.891931 -1.034616 -0.957111 -0.909864 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85939 0.95405 0.88752 1.06536 1.19886 1.18029 0.29353 0.44169 0.40227 1.13257 0.85911 0.98216 0.84908 1.22028 1.07992 1.06833 0.41996 0.37933 0.20673 1.15912 0.83110 0.82056 0.70163 0.96899 0.97937 1.15429 0.07870 0.09539 0.38350 1.17433 0.81394 0.76152 0.32355 0.82133 0.93579 0.83798 -0.04429 -0.09164 0.18513 1.17433 0.81398 0.75528 0.42304 0.91478 0.89376 0.81143 -0.11868 -0.14455 0.18875 1.17440 0.81423 0.76412 0.43886 0.94817 0.80825 0.83047 0.10093 0.07017 0.24183 1.17422 0.81424 0.73245 0.68013 0.82053 0.95450 0.90329 0.08888 0.20562 0.13312 1.17430 0.81416 0.74154 0.55096 0.88896 0.92243 0.83000 0.08400 0.14684 0.26147 1.17433 0.81416 0.74811 0.51286 0.92163 0.90553 0.80670 0.12270 0.07631 0.25988 1.17438 0.81408 0.75082 0.55017 0.91055 0.92355 0.77865 0.11824 0.13624 0.24367 1.17441 0.81418 0.75363 0.52915 0.89364 0.93033 0.77775 -0.00845 0.13142 0.23272 1.17440 0.81420 0.75294 0.52111 0.91827 0.90556 0.78351 0.14007 -0.00678 0.24054 1.17471 0.81403 0.81492 0.22065 0.78995 0.73363 0.89264 0.11189 0.15872 0.08688 0.50572 0.22139 0.50572 0.22107 0.51355 0.23842 0.51239 0.23314 0.51591 0.25622 0.51574 0.24606 0.51613 0.26342 0.51624 0.26262 0.47126 0.14353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.415347 -0.197475 -0.172663 0.282367 0.287876 -0.191427 -0.506988 -0.414660 -0.342205 -0.400337 -0.228778 -0.243824 0.201982 0.272891 0.273218 0.248029 0.254470 0.227864 0.238207 0.220446 0.221142 0.385211 0.00000 -9.50360637e-01 1.16123188e-01 -6.50812620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4156 0.2952 -1.6542 2.9425 -61.8302 -66.9847 -82.3264 -1.6460 3.8417 0.6458 8.5503 3.3957 -11.9460 -1.6460 3.8417 0.6458 -35.0647 -2.6216 -5.8782 -2.7779 12.5205 22.8243 -1.4575 0.4988 3.7032 -13.5329 -1882.8812 -710.5100 -252.3978 -73.7950 -71.9774 9.7850 -3.5496 7.4292 6.5246 -435.0361 -451.2137 -183.3010 45.3349 -6.0782 -4.1752 0 -590.9164534 6.896E-9 3.839E-5 6.356914,2.5246101,-8.8815241,-1.223794,2.8561742,0.4801699 C01 [X(C10H9N1O2)] -0.9503606 0.1161232 -0.6508126 @ -0.000072168 0.000040054 -0.000013010 -0.000034015 0.000030054 -0.000120634 -0.000046427 0.000041042 0.000088018 0.000043612 -0.000094115 -0.000015394 -0.000078080 0.000040585 0.000008290 0.000013169 -0.000001816 -0.000029377 0.000035499 0.000006713 -0.000007901 0.000031214 -0.000006637 -0.000044877 -0.000019209 0.000027162 -0.000004833 0.000015479 -0.000021367 0.000021554 0.000014342 -0.000017313 0.000013626 -0.000014140 0.000018092 -0.000006903 0.000119204 -0.000063962 0.000118477 -0.000008466 0.000006335 0.000006313 -0.000005460 -0.000001900 -0.000013139 -0.000013163 0.000018350 0.000011294 0.000000201 0.000002100 -0.000007026 0.000008971 -0.000004942 0.000005460 -0.000002993 0.000002213 -0.000001220 0.000000345 -0.000005712 0.000005447 -0.000000968 -0.000013416 0.000003203 0.000013053 -0.000001519 -0.000017367 166.11249999999995 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s4;s5;s9;s10s11;s1s2s7;s7;s7;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000090448 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s4;s5;s9;s10s11;s1s2s7;s7;s7;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22301.inp" -scrdir="/scratch/" chk=000090448-Freq.chk nprocshared=8 mem=31GB #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 000090448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000043 0.044244 0.012023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.6451131159 148 348 148 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s4;s5;s9;s10s11;s1s2s7;s7;s7;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330449 0.000000 3.691922 2.911471 0.000000 4.545230 3.602730 1.406772 0.000000 5.788001 4.479105 2.294598 1.440621 0.000000 4.659492 3.531078 1.407878 2.285454 2.286203 0.000000 2.391438 2.499486 1.448980 2.539979 3.701490 2.542597 0.000000 5.823655 4.427785 2.287613 2.324709 1.449347 1.390079 3.685769 0.000000 4.717240 4.107414 2.557854 1.412526 2.499739 3.671898 3.165101 3.678024 0.000000 6.936299 5.584026 3.629727 2.464230 1.419730 3.691023 4.962849 2.640265 2.884679 0.000000 6.062480 5.273034 3.772468 2.411773 2.832553 4.644101 4.557038 4.251075 1.410130 2.468405 0.000000 7.038988 5.906682 4.185256 2.799634 2.436290 4.652183 5.291240 3.851611 2.471485 1.408369 1.426379 0.000000 1.403643 1.242898 2.501506 3.384983 4.508526 3.406483 1.535817 4.500313 3.813574 5.694304 5.145978 5.943897 0.000000 2.668812 3.127887 2.105255 3.392918 4.362730 2.721186 1.105593 4.035101 4.156635 5.703109 5.526873 6.171789 2.143262 0.000000 2.537163 3.233353 2.109565 2.739819 4.079942 3.387335 1.104339 4.360472 2.902845 5.171968 4.290932 5.241846 2.152626 1.767316 0.000000 4.675111 3.696614 2.172814 3.310813 3.356993 1.089298 2.815768 2.249801 4.652777 4.743920 5.703029 5.740527 3.546533 2.594920 3.783762 0.000000 6.779931 5.270735 3.336725 3.381488 2.276034 2.211178 4.686985 1.088439 4.688981 3.091700 5.096480 4.453579 5.446455 4.912987 5.408788 2.726756 0.000000 4.105519 3.977865 2.908570 2.200781 3.500572 4.229654 2.985931 4.522885 1.095846 3.980402 2.180777 3.464285 3.488245 3.996912 2.430713 5.080849 5.581787 0.000000 7.896564 6.405208 4.484051 3.465036 2.189503 4.255249 5.882256 2.982463 3.980297 1.095655 3.462410 2.180199 6.605560 6.539163 6.173998 5.223224 3.043142 5.075971 0.000000 6.524995 5.937937 4.702736 3.409917 3.928061 5.681305 5.290078 5.345045 2.169284 3.451408 1.095718 2.183764 5.775796 6.286431 4.857612 6.720638 6.188985 2.503383 4.355006 0.000000 8.061950 6.905750 5.280017 3.895074 3.432364 5.694412 6.376291 4.787210 3.452049 2.172167 2.180593 1.095685 6.990950 7.262466 6.282698 6.778019 5.250904 4.353056 2.510216 2.496774 0.000000 0.995365 2.423768 4.453675 5.243647 6.435393 5.341180 3.272233 6.464340 5.369211 7.540860 6.646843 7.619134 1.975533 3.564331 3.482449 5.319319 7.382797 4.752405 8.481286 7.058597 8.610128 0.000000 C10H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,11,10,9,8,6,7,5,4,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s4;s5;s9;s10s11;s1s2s7;s7;s7;s6;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5599150 0.5355010 0.4438634 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4366 LenP2D= 15427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.86D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.655462851921 -590.572018620734 0.083444231187 -590.826974021667 -0.254955400933 -590.726147158926 0.100826862741 -590.891350221511 -0.165203062585 -590.914900461797 -0.023550240287 -590.916350237814 -0.001449776017 -590.916462467671 -0.000112229857 -590.916470046626 -0.000007578954 -590.916448012795 0.000022033830 -590.916447801055 0.000000211741 -590.916448257554 -0.000000456499 -590.916448310968 -0.000000053414 -590.916448340309 -0.000000029341 -590.916448344217 -0.000000003908 -590.916448344251 -0.000000000034 -590.916448344284 -0.000000000033 -590.916448344280 0.000000000004 -590.916448344 18 5.881030909263e+02 -2.849731760426e+03 9.350671080395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 4160749568 MDV= 4099871096 LenX= 4099871096 LenY= 4099848751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 3.20D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 8.25D+01 2.08D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 5.59D-01 7.24D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 2.67D-04 1.64D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 6.91D-08 2.91D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 8.46D-12 3.14D-07. 3 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.36D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.788 9.081 128.675 -15.932 4.534 68.963 285.074 22.042 264.385 -53.008 19.168 128.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.400S 2017-06-16T19:52:21.000+02:00 -18.82808 -18.78631 -14.05313 -10.05551 -9.97565 -9.93494 -9.93275 -9.90453 -9.90224 -9.89870 -9.89798 -9.89411 -9.89193 -1.03462 -0.95711 -0.90986 -0.77147 -0.73894 -0.68764 -0.65980 -0.64550 -0.58548 -0.55722 -0.52953 -0.51328 -0.47516 -0.47339 -0.45018 -0.42730 -0.42461 -0.41922 -0.38954 -0.38444 -0.37006 -0.36931 -0.35680 -0.34904 -0.34521 -0.31160 -0.29485 -0.29439 -0.28965 -0.25354 -0.24281 -0.19832 -0.18032 -0.06856 -0.04305 -0.01106 0.01954 0.02551 0.06687 0.09485 0.10896 0.11197 0.11472 0.11950 0.13310 0.13714 0.14283 0.14657 0.15745 0.16977 0.19053 0.19786 0.21663 0.22370 0.23500 0.24429 0.25950 0.27679 0.28525 0.29668 0.30454 0.31495 0.32169 0.32880 0.34395 0.34671 0.36552 0.36749 0.37229 0.37756 0.38325 0.39412 0.40877 0.42218 0.42686 0.43596 0.44387 0.45147 0.46036 0.47189 0.47563 0.48781 0.51100 0.53378 0.57153 0.59419 0.60766 0.61410 0.61970 0.63688 0.64229 0.67962 0.69711 0.71828 0.71933 0.74468 0.75901 0.81500 0.83557 0.85144 0.88282 0.88648 0.91879 0.93020 0.94190 0.96284 0.99497 1.01234 1.01613 1.07808 1.08289 1.13424 1.15562 1.19238 1.21421 1.28112 1.30441 1.36474 1.45354 1.52204 1.55769 1.65966 22.28257 22.35389 22.48477 22.54186 22.56567 22.58653 22.65908 22.68568 22.72975 22.78859 31.52201 41.42959 41.50423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C H H H H H H H H H -0.415330 -0.197469 -0.172708 0.282497 0.287885 -0.191421 -0.506977 -0.414648 -0.342316 -0.400346 -0.228789 -0.243819 0.201953 0.272891 0.273216 0.248024 0.254476 0.227877 0.238208 0.220446 0.221139 0.385211 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 C C C C C C C C C C -0.030119 -0.197469 -0.172708 0.282497 0.287885 0.056604 0.039130 -0.160172 -0.114439 -0.162138 -0.008343 -0.022679 0.201953 0.00000 9.56801878e-01 -1.05251098e-01 -6.43260572e-01 1.50788097e+02 9.08051554e+00 1.28674992e+02 -1.59317671e+01 4.53396702e+00 6.89627280e+01 -9.0143 -0.0002 0.0005 0.0006 3.1620 11.4032 30.6715 33.8903 63.2597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6577 33.7014 63.2511 183.2224 216.5599 248.2033 301.8231 350.7330 421.8919 448.1995 483.8334 538.1403 559.0393 575.1680 590.1374 624.9616 633.2107 728.5890 748.4512 751.4310 764.9169 775.6025 833.2654 849.9543 860.9655 873.3901 931.2257 951.1700 971.7674 1013.4847 1033.9073 1049.5388 1086.7833 1131.1350 1167.9186 1187.8458 1211.8485 1254.3034 1258.8885 1322.4966 1350.1295 1361.1332 1371.9765 1419.6805 1442.5470 1466.5562 1474.1967 1519.7203 1585.5198 1626.2055 1691.8202 3013.5980 3070.2642 3123.0775 3131.3400 3145.4846 3162.9828 3207.7592 3234.2719 3520.4709 10.6284 4.9912 5.5523 5.1000 4.0785 2.5837 6.2562 6.4841 2.8017 2.3502 2.5404 4.9943 4.7958 3.9680 3.5476 3.4909 1.6407 1.4159 1.4883 4.4982 3.6622 2.7190 3.8694 1.4973 1.4361 5.1067 1.3890 2.3489 1.3079 2.1632 2.7194 1.6201 2.2935 1.4270 1.1009 1.4954 1.7002 1.6490 1.4934 1.9964 1.6278 2.6552 3.7657 4.1443 1.1696 3.6637 2.8386 4.7155 6.7141 7.4078 8.9364 1.0607 1.1005 1.0851 1.0888 1.0952 1.1002 1.0902 1.1070 1.0643 0.0059 0.0033 0.0131 0.1009 0.1127 0.0938 0.3358 0.4699 0.2938 0.2782 0.3504 0.8522 0.8831 0.7734 0.7279 0.8033 0.3876 0.4429 0.4912 1.4965 1.2625 0.9637 1.5829 0.6373 0.6272 2.2951 0.7097 1.2521 0.7277 1.3091 1.7127 1.0515 1.5960 1.0757 0.8847 1.2432 1.4711 1.5285 1.3944 2.0572 1.7482 2.8983 4.1763 4.9214 1.4339 4.6427 3.6347 6.4166 9.9444 11.5423 15.0703 5.6758 6.1119 6.2357 6.2903 6.3844 6.4851 6.6095 6.8227 7.7719 0.5364 0.2301 1.0686 0.5647 6.2022 1.4355 0.0664 7.1603 10.3587 8.8674 17.7827 20.5674 31.5308 2.6861 1.7510 25.3011 113.7638 12.0450 114.5497 21.3655 32.7564 24.8874 1.1189 0.4541 7.4304 5.5061 4.2214 2.0200 0.1741 10.5667 323.3670 12.9010 7.5161 0.5238 0.3651 18.4637 4.3911 20.5922 9.6494 48.7891 12.9316 22.7275 7.5757 13.8774 26.6786 45.8075 38.1182 27.1850 0.5663 3.4727 189.6971 25.7259 1.2538 1.9684 5.7646 36.8671 28.2371 0.5175 4.1310 28.3132 8 8 7 6 6 6 6 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