Gaussian 09 GINC-KIMIK2026 CBGUSER 000291203 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:11,9,10,5,6,12,13,14,15,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1;s1s2s4;s5;s6;s9s10;s7;s7;s3s12;s3s13;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30834.inp" -scrdir="/scratch/" chk=000291203.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 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 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 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 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 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 7 8 8 14 15 5 6 8 9 16 10 17 12 13 11 18 11 19 20 14 21 15 22 23 24 1.3892 1.4043 1.2025 1.3581 1.3625 1.4062 1.4033 1.479 1.3955 1.0937 1.3968 1.0935 1.3956 1.4063 1.4 1.0897 1.3991 1.0896 1.0909 1.405 1.0921 1.3995 1.0858 1.0975 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 5 5 6 4 4 9 4 4 10 1 1 12 1 1 2 5 5 11 6 6 11 9 9 10 7 7 14 7 7 15 3 3 12 3 3 13 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 15 6 8 8 9 16 16 10 17 17 12 13 13 2 4 4 11 18 18 11 19 19 10 20 20 14 21 21 15 22 22 12 23 23 13 24 24 124.2898 118.1267 120.3426 117.5961 122.0613 119.6389 119.7037 120.6574 119.6204 119.7689 120.6107 126.1521 112.534 121.3139 122.1913 108.5067 129.302 120.0309 119.9159 120.0532 120.0757 119.8767 120.0476 120.2915 119.8282 119.8803 117.0501 121.947 121.0029 117.1886 120.7394 122.0719 123.2816 116.0561 120.6623 123.0391 115.9267 121.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 15 15 14 14 6 6 8 8 5 5 8 8 5 5 6 6 4 4 16 16 4 4 17 17 1 1 13 13 1 1 12 12 5 5 18 18 6 6 19 19 7 7 21 21 7 7 22 22 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 8 8 14 14 15 15 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 13 2 4 12 23 13 24 9 16 9 16 10 17 10 17 1 2 1 2 11 18 11 18 11 19 11 19 14 21 14 21 15 22 15 22 10 20 10 20 9 20 9 20 3 23 3 23 3 24 3 24 0.016 -179.9876 0.0066 -179.9953 0.0 179.9998 -0.0004 -180.0 0.0005 -179.9997 -179.9998 0.0001 -0.0003 180.0 179.9999 0.0002 179.9986 -0.0035 -0.0016 179.9963 -0.0003 179.9998 179.9998 0.0 0.0 -179.9999 179.9997 -0.0002 179.9965 -0.0048 0.0004 179.999 -179.9973 0.0021 -0.0007 179.9987 0.0 179.9999 179.9999 -0.0002 0.0001 -179.9998 -179.9999 0.0002 0.0 -179.9998 -179.9987 0.0015 0.0008 -179.9997 -179.9987 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5290 LenP2D= 18022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.63D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00928 0.01213 0.01629 0.01730 0.02026 0.02033 0.02045 0.02056 0.02072 0.02075 0.02086 0.02095 0.02095 0.02105 0.02107 0.02110 0.02117 0.02124 0.02126 0.02184 0.06219 0.15207 0.15762 0.15983 0.16000 0.16000 0.16000 0.16002 0.16005 0.16011 0.20382 0.21635 0.22001 0.22048 0.22580 0.23156 0.23624 0.24583 0.24960 0.28404 0.32419 0.33961 0.34018 0.34094 0.34395 0.34423 0.34719 0.34848 0.34864 0.35245 0.35931 0.40765 0.41512 0.41736 0.43227 0.43582 0.45154 0.45422 0.45834 0.45946 0.46258 0.48730 0.51243 0.52420 0.61059 0.86755 RFO step: Lambda=-4.29381152D-08. 1 2 3 0.00270952 0.00000314 0.00000000 0.00000178 0.00000007 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.68068 2.68492 2.36349 2.57974 2.58576 2.68501 2.68374 2.81192 2.66212 2.06917 2.66515 2.06522 2.67412 2.67174 2.67549 2.06933 2.67459 2.06954 2.07052 2.67537 2.05803 2.66414 2.06578 2.07071 2.07010 2.17967 2.03310 2.09271 2.04910 2.14136 2.09502 2.07158 2.11659 2.09075 2.08408 2.10835 2.20944 1.98579 2.08795 2.16206 1.93022 2.19091 2.09451 2.09287 2.09580 2.09795 2.09123 2.09401 2.09542 2.09398 2.09378 2.04412 2.12630 2.11276 2.06542 2.09810 2.11967 2.17699 2.02061 2.08559 2.15879 2.02395 2.10045 0.02060 -3.12448 0.01009 -3.13185 -0.00008 -3.14152 -0.00013 -3.14144 0.00000 3.14116 -3.13993 0.00123 -0.00019 -3.14094 3.13965 -0.00110 -3.13756 0.00368 0.00574 -3.13620 0.00018 -3.14148 -3.14096 0.00056 0.00020 -3.14122 3.14094 -0.00048 3.13769 -0.00496 -0.00023 3.14031 -3.13833 0.00294 0.00004 3.14131 -0.00018 3.14138 3.14148 -0.00014 -0.00001 -3.14157 3.14141 -0.00015 0.00026 -3.14149 -3.14029 0.00115 0.00014 3.14145 -3.14111 0.00019 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00035 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00023 0.00007 0.00001 0.00006 0.00001 -0.00004 0.00005 0.00006 0.00002 0.00006 0.00001 0.00002 0.00007 0.00003 0.00005 0.00002 -0.00002 -0.00001 0.00013 0.00010 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00004 -0.00020 0.00010 0.00010 0.00017 0.00000 -0.00017 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00010 -0.00001 0.00011 -0.00008 -0.00001 0.00009 -0.00001 -0.00002 0.00003 0.00172 0.00149 0.00003 0.00007 0.00010 0.00000 -0.00009 -0.00006 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00006 -0.00004 0.00033 0.00037 0.00038 0.00042 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00028 -0.00045 -0.00004 -0.00020 0.00026 0.00026 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00007 0.00013 0.00023 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00008 -0.00005 -0.00003 -0.00002 -0.00005 0.00001 0.00001 -0.00006 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00002 -0.00005 -0.00003 0.00005 0.00002 -0.00008 -0.00004 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00008 0.00001 0.00003 -0.00004 0.00259 0.00206 -0.00014 -0.00016 -0.00034 0.00011 0.00026 0.00016 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00015 0.00013 0.00018 0.00016 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00058 -0.00077 -0.00001 -0.00021 0.00044 0.00041 -0.00006 -0.00009 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00022 -0.00024 0.00042 -0.00005 -0.00007 0.00003 -0.00004 0.00006 0.00002 -0.00037 0.00003 -0.00004 -0.00002 -0.00004 -0.00005 0.00017 0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00007 0.00005 0.00000 -0.00005 -0.00003 0.00007 -0.00004 -0.00001 0.00004 -0.00002 -0.00024 0.00013 0.00011 0.00019 -0.00005 -0.00014 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00008 -0.00009 -0.00003 0.00012 -0.00006 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00431 0.00354 -0.00011 -0.00009 -0.00024 0.00011 0.00017 0.00010 -0.00001 -0.00003 0.00007 0.00005 0.00000 0.00002 -0.00009 -0.00007 0.00048 0.00050 0.00056 0.00058 0.00001 0.00003 0.00004 0.00006 0.00002 0.00003 0.00000 0.00001 -0.00086 -0.00122 -0.00005 -0.00041 0.00070 0.00066 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00019 -0.00017 0.00054 0.00019 -0.00005 0.00002 -0.00001 0.00006 2.68070 2.68455 2.36352 2.57971 2.58575 2.68497 2.68369 2.81209 2.66216 2.06917 2.66516 2.06524 2.67409 2.67172 2.67550 2.06933 2.67460 2.06954 2.07052 2.67540 2.05804 2.66415 2.06578 2.07071 2.07010 2.17975 2.03317 2.09277 2.04910 2.14131 2.09499 2.07165 2.11655 2.09074 2.08412 2.10833 2.20919 1.98593 2.08806 2.16225 1.93017 2.19077 2.09451 2.09285 2.09582 2.09795 2.09121 2.09403 2.09542 2.09398 2.09379 2.04408 2.12626 2.11284 2.06533 2.09807 2.11979 2.17693 2.02065 2.08560 2.15880 2.02395 2.10044 0.02491 -3.12094 0.00998 -3.13194 -0.00032 -3.14141 0.00004 -3.14135 -0.00001 3.14113 -3.13986 0.00128 -0.00020 -3.14093 3.13956 -0.00117 -3.13708 0.00418 0.00630 -3.13562 0.00020 -3.14145 -3.14093 0.00061 0.00021 -3.14119 3.14093 -0.00047 3.13683 -0.00618 -0.00028 3.13990 -3.13763 0.00360 0.00003 3.14126 -0.00018 3.14137 3.14146 -0.00016 -0.00002 -3.14158 3.14138 -0.00018 0.00044 3.14152 -3.13974 0.00133 0.00010 3.14147 -3.14113 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.008803 0.002710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455004e-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 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 7 8 8 14 15 5 6 8 9 16 10 17 12 13 11 18 11 19 20 14 21 15 22 23 24 1.4186 1.4208 1.2507 1.3651 1.3683 1.4208 1.4202 1.488 1.4087 1.095 1.4103 1.0929 1.4151 1.4138 1.4158 1.095 1.4153 1.0952 1.0957 1.4157 1.0891 1.4098 1.0932 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 5 5 6 4 4 9 4 4 10 1 1 12 1 1 2 5 5 11 6 6 11 9 9 10 7 7 14 7 7 15 3 3 12 3 3 13 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 15 6 8 8 9 16 16 10 17 17 12 13 13 2 4 4 11 18 18 11 19 19 10 20 20 14 21 21 15 22 22 12 23 23 13 24 24 124.8861 116.4878 119.9037 117.4051 122.6912 120.0356 118.6928 121.2715 119.7912 119.4091 120.7997 126.5913 113.7776 119.6308 123.8768 110.5935 125.5297 120.0067 119.9126 120.0807 120.2038 119.8186 119.9777 120.0589 119.9761 119.965 117.1195 121.8283 121.0522 118.3398 120.2121 121.4481 124.7324 115.7723 119.4953 123.6897 115.9635 120.3468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 15 15 14 14 6 6 8 8 5 5 8 8 5 5 6 6 4 4 16 16 4 4 17 17 1 1 13 13 1 1 12 12 5 5 18 18 6 6 19 19 7 7 21 21 7 7 22 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 8 8 14 14 15 15 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 12 13 2 4 12 23 13 24 9 16 9 16 10 17 10 17 1 2 1 2 11 18 11 18 11 19 11 19 14 21 14 21 15 22 15 22 10 20 10 20 9 20 9 20 3 23 3 23 3 24 3 1.1802 -179.0196 0.5779 -179.4418 -0.0046 -179.9959 -0.0073 -179.9914 0.0002 179.9754 -179.9046 0.0706 -0.0111 -179.9629 179.8885 -0.0633 -179.7689 0.211 0.3292 -179.6909 0.0106 -179.9936 -179.964 0.0319 0.0113 -179.9786 179.9623 -0.0275 179.7765 -0.284 -0.0131 179.9264 -179.8128 0.1682 0.0026 179.9836 -0.0104 179.9876 179.9937 -0.0083 -0.0006 -179.9986 179.9893 -0.0087 0.0147 180.0057 -179.9253 0.0657 0.0083 179.9917 -179.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 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AuxInfo=1/0/N:11,9,10,5,6,12,13,14,15,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1;s1s2s4;s5;s6;s9s10;s7;s7;s3s12;s3s13;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358805 0.000000 4.254012 5.315699 0.000000 2.391668 2.437505 6.593099 0.000000 3.700552 2.879127 7.756512 1.420845 0.000000 2.758107 3.713370 6.947214 1.420174 2.459200 0.000000 1.418556 2.931989 2.841921 3.758815 4.978380 4.157789 0.000000 1.420799 1.250704 5.270749 1.488005 2.485804 2.552216 2.517235 0.000000 4.842406 4.287147 9.023932 2.450935 1.408735 2.834014 6.201059 3.788864 0.000000 4.168440 4.884918 8.341114 2.448715 2.829251 1.410335 5.565806 3.832089 2.452569 0.000000 5.030254 5.116575 9.282979 2.827974 2.446212 2.449611 6.447607 4.314885 1.415809 1.415334 0.000000 2.531398 2.881529 2.463781 4.529233 5.509457 5.242999 1.415086 3.074946 6.855407 6.644131 7.342938 0.000000 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0.000000 6.098153 6.190436 10.344737 3.923644 3.438256 3.441029 7.516662 5.410451 2.180631 2.180083 1.095670 8.435579 8.191205 9.797285 9.597078 4.355014 4.350230 2.512105 2.509796 0.000000 2.843081 2.229225 3.437181 4.331986 5.069590 5.301936 2.194089 2.849409 6.466385 6.649966 7.148439 1.089064 3.445063 2.186551 3.871076 4.752285 5.193568 7.171718 7.464730 8.241823 0.000000 2.560367 4.820794 3.434006 4.671361 6.079480 4.364347 2.179299 3.979658 7.013527 5.596932 6.811173 3.438576 1.093164 3.852616 2.188758 6.568440 3.414966 8.071364 5.786341 7.759102 4.357608 0.000000 4.688560 4.742710 2.089293 6.671139 7.548110 7.417233 3.414700 5.193951 8.928753 8.819376 9.495541 2.175467 3.855050 1.095775 3.301854 7.269323 7.042054 9.674736 9.496521 10.590303 2.517096 4.947830 0.000000 4.550111 6.340606 2.093989 6.906152 8.249877 6.826844 3.425635 5.881183 9.334531 8.108308 9.274113 3.877778 2.179010 3.302334 1.095449 8.534165 5.930179 10.349450 8.318813 10.253987 4.965734 2.533623 4.174862 0.000000 1.9979942 0.2732715 0.2404056 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5260 LenP2D= 17858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.778248896570 -666.747220604693 0.031028291878 -666.923479111972 -0.176258507280 -666.920718613369 0.002760498603 -666.987089446323 -0.066370832953 -667.004597480547 -0.017508034224 -667.005227867201 -0.000630386653 -667.005343248561 -0.000115381361 -667.005349914693 -0.000006666132 -667.005362234612 -0.000012319920 -667.005362192041 0.000000042571 -667.005362440731 -0.000000248690 -667.005362477257 -0.000000036526 -667.005362503681 -0.000000026424 -667.005362505141 -0.000000001460 -667.005362505173 -0.000000000032 -667.005362505190 -0.000000000018 -667.005362505 17 6.644625277553e+02 -3.299871207125e+03 1.095930821761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73303238e+00 2.49709349e-01 5.60998988e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006428881 0.005073751 0.010746789 0.010553228 -0.031299327 -0.065509778 0.012872850 0.000182956 0.000072209 0.005205717 -0.003979781 -0.008413660 0.000720219 -0.004217221 -0.008805795 0.007007786 0.004835834 0.009940187 -0.002501101 0.004171891 0.008783230 -0.018054526 0.025608980 0.053911521 -0.007346276 -0.003527015 -0.007197194 -0.000505427 0.004284765 0.008938769 -0.011938578 0.001407205 0.003187039 0.002847123 -0.007766889 -0.016300168 0.005435917 0.000046800 0.000008805 0.005121137 0.000674950 0.001256730 0.005254418 0.001454530 0.002937871 0.001581821 -0.000271558 -0.000621342 -0.000677730 -0.000479863 -0.001008733 -0.002803517 -0.001036169 -0.002091917 -0.000772837 0.001562198 0.003281116 -0.003186641 0.000421469 0.000959770 0.002196837 0.001251033 0.002483421 -0.002899519 0.001514368 0.003225630 -0.001122008 0.000366090 0.000786935 -0.000560014 -0.000278995 -0.000571436 0.065509778 0.012350156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.013205412414 -667.013228782301 -0.000023369887 -667.013228632627 0.000000149674 -667.013228891139 -0.000000258512 -667.013228925745 -0.000000034606 -667.013228937534 -0.000000011788 -667.013228937663 -0.000000000129 -667.013228937675 -0.000000000012 -667.013228937672 0.000000000002 -667.013228938 9 6.637940086039e+02 -3.274697350030e+03 1.083767457188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835159 -18.780777 -14.003162 -10.053056 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57.404584 57.401733 57.392123 57.395122 57.396386 57.385502 57.380732 80.070222 105.848699 105.840570 6.637940086039D+02 PT1060.600S 2018-04-11T13:16:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C H H H H H H H H H -0.305897 -0.198951 -0.009262 0.213827 -0.339670 -0.322646 0.437778 0.159586 -0.223921 -0.220967 -0.221913 -0.276756 -0.342755 -0.340600 -0.309383 0.267445 0.270647 0.240062 0.238352 0.238913 0.301046 0.256146 0.244448 0.244469 0.00000 -9.94543 -9.94411 -9.94348 -9.93209 -9.93087 -9.92941 -9.92826 -9.92786 -9.92708 -9.92292 -1.03218 -0.96172 -0.87050 -0.80182 -0.75175 -0.71177 -0.70345 -0.69739 -0.63456 -0.58839 -0.57636 -0.56264 -0.53330 -0.50041 -0.45870 -0.45653 -0.44152 -0.42681 -0.42308 -0.41871 -0.40922 -0.40289 -0.39526 -0.39331 -0.36936 -0.34705 -0.34317 -0.33449 -0.32695 -0.32000 -0.31754 -0.25445 -0.24948 -0.24904 -0.24841 -0.24163 -0.20736 -0.10742 -0.06085 -0.05799 -0.05666 -0.01072 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83516 -18.78078 -14.00316 -10.05306 -9.99793 -9.94543 -9.94411 -9.94348 -9.93209 -9.93087 -9.92941 -9.92826 -9.92786 -9.92708 -9.92292 -1.03218 -0.96172 -0.87050 -0.80182 -0.75175 -0.71177 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85936 0.94450 0.89659 1.00447 1.23258 1.20541 0.20094 0.45102 0.38320 1.13253 0.85915 0.97582 0.86095 1.29942 1.02486 1.05388 0.41908 0.34875 0.25580 1.15981 0.83030 0.89528 0.74503 1.16641 0.83759 0.90506 0.29571 0.21808 -0.04112 1.17434 0.81391 0.75372 0.46955 0.88248 0.82761 0.90359 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0.19456 0.50994 0.23759 0.51544 0.24029 0.51576 0.23882 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 O O N C C C C C C C C C C C C H H H H H H H H H -0.310374 -0.230224 -0.012157 0.218891 -0.326334 -0.326407 0.438878 0.162079 -0.220035 -0.214952 -0.219327 -0.273266 -0.337639 -0.331840 -0.306007 0.270117 0.266919 0.237196 0.234769 0.236348 0.301201 0.252473 0.244269 0.245419 0.00000 -1.68184963e+00 2.97874979e-01 6.34322274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2748 0.7571 1.6123 4.6311 -86.4860 -88.5075 -80.4248 -0.5846 -0.8181 4.9112 -1.3465 -3.3681 4.7146 -0.5846 -0.8181 4.9112 -187.9748 -5.3500 23.7203 6.2509 -5.9287 -0.7874 8.7755 7.1610 6.5803 -0.1895 -5214.4884 -229.8935 -606.0935 -59.1187 -44.2654 -32.5523 -133.0171 -11.0153 -103.5377 -903.3981 -805.8784 -134.8593 58.4278 -1.2716 -9.9420 0 -667.0132289 3.673E-9 2.062E-5 -1.0011193,-2.5040799,3.5051992,-0.4346283,-0.6082231,3.6513709 C01 [X(C12H9N1O2)] -1.6818496 0.297875 0.6343223 @ 0.000013835 0.000070645 -0.000044199 -0.000012768 0.000021929 0.000017120 -0.000012194 -0.000014644 -0.000001800 -0.000044869 0.000020080 0.000036102 0.000026012 -0.000002611 -0.000006797 0.000011403 -0.000008434 -0.000020113 -0.000022332 -0.000035740 0.000062293 0.000040726 -0.000068127 -0.000024884 -0.000006256 0.000006270 0.000007449 -0.000004525 -0.000007879 -0.000009112 0.000004006 -0.000001323 -0.000001800 -0.000013256 0.000026325 -0.000027367 0.000022223 -0.000014102 0.000009173 0.000019243 0.000026543 0.000007625 -0.000008513 0.000000395 -0.000014072 -0.000005846 0.000003818 -0.000000649 0.000001760 -0.000000994 0.000004131 0.000002874 0.000000144 -0.000002558 0.000002595 -0.000002565 0.000001473 0.000001832 -0.000001009 0.000000937 0.000000050 -0.000009611 0.000006586 -0.000007480 -0.000006986 -0.000000250 -0.000005596 -0.000001470 -0.000004200 -0.000002923 -0.000000654 0.000004913 190.13389999999993 AuxInfo=1/0/N:11,9,10,5,6,12,13,14,15,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1;s1s2s4;s5;s6;s9s10;s7;s7;s3s12;s3s13;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000291203 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:11,9,10,5,6,12,13,14,15,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1;s1s2s4;s5;s6;s9s10;s7;s7;s3s12;s3s13;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31379.inp" -scrdir="/scratch/" chk=000291203-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 000291203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 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 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 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 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| 0.000088 0.000035 0.077954 0.025513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.035547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.1226385702 168 396 168 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 24 24 24 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 0 190.13389999999993 AuxInfo=1/0/N:11,9,10,5,6,12,13,14,15,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1;s1s2s4;s5;s6;s9s10;s7;s7;s3s12;s3s13;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358805 0.000000 4.254012 5.315699 0.000000 2.391668 2.437504 6.593099 0.000000 3.700553 2.879127 7.756513 1.420846 0.000000 2.758107 3.713370 6.947214 1.420175 2.459201 0.000000 1.418556 2.931989 2.841921 3.758815 4.978381 4.157789 0.000000 1.420800 1.250703 5.270749 1.488005 2.485804 2.552216 2.517235 0.000000 4.842407 4.287147 9.023933 2.450936 1.408735 2.834015 6.201060 3.788864 0.000000 4.168439 4.884917 8.341114 2.448715 2.829251 1.410334 5.565806 3.832089 2.452570 0.000000 5.030254 5.116575 9.282980 2.827974 2.446212 2.449612 6.447608 4.314886 1.415809 1.415335 0.000000 2.531398 2.881529 2.463781 4.529233 5.509458 5.242999 1.415086 3.074946 6.855407 6.644131 7.342939 0.000000 2.372435 4.318988 2.449482 4.730832 6.071119 4.750232 1.413823 3.727523 7.166883 6.091948 7.177378 2.445338 0.000000 3.768372 4.264588 1.365142 5.913978 6.924557 6.524863 2.415219 4.478912 8.265125 7.934768 8.709328 1.415742 2.759633 0.000000 3.673612 5.296656 1.368328 6.063288 7.357705 6.156667 2.424623 4.930206 8.512060 7.501653 8.576494 2.782710 1.409803 2.324260 0.000000 4.046767 2.535117 7.772595 2.170629 1.094959 3.442364 5.140442 2.656026 2.187438 3.923985 3.447326 5.388097 6.383365 6.788337 7.564623 0.000000 2.392414 4.025992 6.294233 2.176122 3.445541 1.092866 3.649822 2.776787 3.926817 2.182159 3.444814 4.911619 3.958180 6.064771 5.363046 4.336454 0.000000 5.820873 4.946845 9.928345 3.443329 2.173062 3.929055 7.137822 4.658184 1.095041 3.445005 2.181234 7.671834 8.173574 9.087576 9.493395 2.523231 5.021857 0.000000 4.808774 5.848604 8.807337 3.441255 3.924400 2.173582 6.140723 4.721500 3.444484 1.095154 2.179792 7.336095 6.445875 8.550832 7.839120 5.019133 2.514520 4.349328 0.000000 6.098153 6.190436 10.344737 3.923644 3.438256 3.441030 7.516663 5.410452 2.180631 2.180083 1.095670 8.435579 8.191205 9.797284 9.597078 4.355013 4.350230 2.512105 2.509796 0.000000 2.843082 2.229225 3.437182 4.331986 5.069591 5.301936 2.194089 2.849408 6.466385 6.649965 7.148439 1.089065 3.445063 2.186551 3.871077 4.752285 5.193568 7.171717 7.464730 8.241823 0.000000 2.560367 4.820794 3.434006 4.671361 6.079480 4.364347 2.179298 3.979658 7.013528 5.596931 6.811173 3.438576 1.093163 3.852616 2.188758 6.568441 3.414966 8.071364 5.786341 7.759102 4.357609 0.000000 4.688560 4.742711 2.089293 6.671139 7.548110 7.417233 3.414700 5.193951 8.928754 8.819375 9.495541 2.175467 3.855050 1.095775 3.301854 7.269324 7.042054 9.674736 9.496521 10.590303 2.517096 4.947830 0.000000 4.550111 6.340607 2.093990 6.906152 8.249878 6.826844 3.425635 5.881184 9.334532 8.108308 9.274114 3.877778 2.179010 3.302335 1.095449 8.534166 5.930179 10.349450 8.318814 10.253988 4.965736 2.533623 4.174862 0.000000 C12H9NO2 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 0 190.13389999999993 AuxInfo=1/0/N:11,9,10,5,6,12,13,14,15,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1;s1s2s4;s5;s6;s9s10;s7;s7;s3s12;s3s13;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9979942 0.2732715 0.2404056 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= 5886 NPrTT= 30723 LenC2= 5260 LenP2D= 17858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.787603729050 -666.694608036450 0.092995692600 -666.917883159862 -0.223275123413 -666.931827375487 -0.013944215625 -667.001517796907 -0.069690421419 -667.012406929382 -0.010889132475 -667.013164636081 -0.000757706699 -667.013255920762 -0.000091284682 -667.013269233020 -0.000013312258 -667.013223999202 0.000045233819 -667.013223797727 0.000000201475 -667.013224204012 -0.000000406286 -667.013224227413 -0.000000023401 -667.013224245071 -0.000000017658 -667.013224246961 -0.000000001890 -667.013224247058 -0.000000000096 -667.013224247080 -0.000000000023 -667.013224247083 -0.000000000002 -667.013224247 18 6.637939898426e+02 -3.274697180314e+03 1.083767327654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190913. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.04D-15 1.33D-09 XBig12= 4.83D+02 1.29D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 1.37D+02 2.70D+00. 72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 9.28D-01 1.20D-01. 72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 1.23D-03 5.73D-03. 61 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 2.89D-07 7.85D-05. 15 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 1.68D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 1.72D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.714 1.873 147.356 -0.011 -0.191 54.276 395.239 9.233 342.037 -0.080 -0.378 79.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.100S 2018-04-11T13:21:00.000+02:00 -18.83516 -18.78076 -14.00316 -10.05305 -9.99794 -9.94543 -9.94411 -9.94349 -9.93209 -9.93088 -9.92942 -9.92826 -9.92787 -9.92708 -9.92291 -1.03218 -0.96171 -0.87050 -0.80182 -0.75174 -0.71177 -0.70345 -0.69739 -0.63456 -0.58839 -0.57636 -0.56265 -0.53331 -0.50041 -0.45870 -0.45653 -0.44152 -0.42681 -0.42308 -0.41871 -0.40922 -0.40289 -0.39527 -0.39331 -0.36936 -0.34706 -0.34318 -0.33449 -0.32695 -0.32000 -0.31754 -0.25445 -0.24948 -0.24904 -0.24841 -0.24163 -0.20736 -0.10742 -0.06085 -0.05799 -0.05667 -0.01072 0.04516 0.07709 0.08662 0.09170 0.10880 0.11505 0.12090 0.12654 0.13322 0.14312 0.14895 0.15523 0.16376 0.18355 0.19267 0.19529 0.20822 0.21898 0.23256 0.23527 0.25230 0.26146 0.26616 0.27529 0.27667 0.28074 0.31111 0.31371 0.31718 0.31823 0.32570 0.33173 0.33268 0.34516 0.34727 0.36312 0.36447 0.36927 0.37665 0.38114 0.38676 0.38877 0.39261 0.40576 0.41541 0.41866 0.42871 0.44124 0.45065 0.45943 0.47604 0.48478 0.50097 0.51953 0.56762 0.57587 0.59079 0.59884 0.60708 0.61756 0.62170 0.63937 0.64282 0.66359 0.67995 0.70484 0.71413 0.76706 0.80598 0.83089 0.84556 0.84911 0.88193 0.89484 0.90529 0.91530 0.94520 0.95186 0.98073 0.99351 1.02500 1.03494 1.07536 1.10323 1.13026 1.16361 1.19559 1.21539 1.25471 1.28838 1.31307 1.36895 1.46642 1.47990 1.66553 1.72451 22.25239 22.30146 22.45960 22.50572 22.52874 22.53478 22.56743 22.63897 22.65208 22.66129 22.69592 22.75325 31.50638 41.49769 41.53308 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 O O N C C C C C C C C C C C C H H H H H H H H H -0.310341 -0.230244 -0.012156 0.218916 -0.326370 -0.326426 0.438797 0.162116 -0.220068 -0.214979 -0.219280 -0.273189 -0.337627 -0.331841 -0.305994 0.270133 0.266927 0.237212 0.234799 0.236333 0.301175 0.252452 0.244253 0.245406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.310341 -0.230244 -0.012156 0.218916 -0.056237 -0.059500 0.438797 0.162116 0.017144 0.019820 0.017053 0.027985 -0.085175 -0.087589 -0.060589 0.00000 1.67289976e+00 7.21964338e-01 9.88205106e-03 2.29713538e+02 1.87256841e+00 1.47355655e+02 -1.08997065e-02 -1.90959964e-01 5.42762287e+01 -6.8699 -1.8474 0.0004 0.0006 0.0006 9.0022 23.0418 40.5464 73.5221 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 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 22.8996 40.5210 73.5186 86.5426 159.8060 209.8249 248.6847 275.2778 333.6739 376.8583 402.2983 437.0797 452.1951 529.4514 557.2969 613.8365 650.8653 672.9754 674.9538 699.3937 734.0137 762.0096 795.5845 821.9402 831.5595 863.8595 870.0810 956.1740 956.8533 961.2590 975.6508 990.1868 997.0423 1005.0135 1011.2329 1032.8999 1052.6886 1081.1840 1087.3122 1170.8452 1175.9050 1185.2635 1224.5299 1236.2998 1300.7206 1315.8287 1328.9563 1391.3410 1401.8162 1438.6836 1457.6921 1476.8602 1551.7213 1571.9559 1585.1648 1611.0747 1634.5238 3133.7919 3139.3953 3142.7172 3145.9347 3158.0689 3169.7875 3177.6073 3183.8355 3220.6690 4.0641 5.6716 8.4362 5.5771 5.1618 6.5676 7.9531 5.4324 8.1820 2.5810 2.8185 3.7177 8.0019 3.1971 9.2166 6.4454 7.0482 5.2084 7.1724 1.6210 3.6346 9.6602 2.1010 6.9033 1.4472 1.2458 1.2474 6.5381 1.4230 1.3775 1.4209 6.3401 1.3878 6.3267 1.3350 2.1557 1.9172 1.5180 1.5904 2.8556 1.0612 1.2474 1.5005 3.6334 3.9064 1.3270 1.6913 9.8904 2.0854 2.2440 1.9428 2.2640 6.3751 6.7879 6.4365 6.0731 11.4661 1.0858 1.0891 1.0924 1.0893 1.0941 1.0985 1.0966 1.0970 1.0950 0.0013 0.0055 0.0269 0.0246 0.0777 0.1704 0.2898 0.2425 0.5367 0.2160 0.2688 0.4185 0.9640 0.5280 1.6865 1.4309 1.7592 1.3898 1.9252 0.4672 1.1538 3.3049 0.7835 2.7478 0.5896 0.5477 0.5564 3.5219 0.7676 0.7499 0.7969 3.6625 0.8129 3.7650 0.8043 1.3551 1.2517 1.0455 1.1078 2.3065 0.8646 1.0325 1.3256 3.2720 3.8940 1.3536 1.7599 11.2806 2.4145 2.7366 2.4323 2.9093 9.0441 9.8825 9.5291 9.2874 18.0489 6.2823 6.3240 6.3567 6.3516 6.4292 6.5031 6.5236 6.5519 6.6921 0.3515 0.1234 1.4953 0.2098 0.1853 1.6153 4.7820 3.3438 5.9704 0.0495 0.0007 0.1220 1.6073 18.8803 13.2885 1.3837 0.2605 15.7493 9.5262 87.8921 0.3111 5.5430 22.2943 21.6277 84.5748 0.0457 2.2868 0.7271 3.1400 2.9425 1.4735 17.4355 0.0626 349.1794 0.2837 77.8427 15.1922 2.9681 11.0668 463.0796 5.0636 1.5217 138.9120 212.3708 9.2109 0.2160 11.3895 3.9581 24.6086 18.7751 81.5471 4.4069 92.8750 74.3441 20.7230 15.6426 182.2676 0.1495 30.5086 9.2791 9.2176 13.7659 21.9753 5.5335 7.4987 4.5433 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.24 0.00 0.00 0.17 0.00 0.00 0.22 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 -0.01 -0.36 0.00 0.01 0.38 -0.01 -0.01 -0.41 0.00 0.01 0.32 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.19 0.00 0.00 0.09 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 0.37 0.00 0.00 -0.48 0.00 0.00 0.15 0.00 0.00 -0.29 0.00 0.00 0.11 0.00 0.00 0.04 -0.01 0.00 -0.16 0.00 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