Gaussian 09 GINC-KIMIK2070 CBGUSER 000221599 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1026999999999 0 1 AuxInfo=1/0/N:15,13,10,12,14,9,11,16,8,7,6,5,3,4,2,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:25OOO1O1O1NNN2C3C3C3C3CC3CC3HHHHHHHHH/rB:;;;;s3s4;;s7;s1;s9;s1s6;s10s11;s2;s8s9;s13;s2s5s7;s10;s12;s13;s13;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31272.inp" -scrdir="/scratch/" chk=000221599.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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 2 3 4 5 6 7 7 7 8 9 9 10 10 11 12 13 13 13 14 15 15 15 9 11 13 16 6 6 16 11 8 16 25 14 10 14 12 17 12 18 15 19 20 21 22 23 24 1.4027 1.4063 1.48 1.379 1.2206 1.216 1.2014 1.4535 1.355 1.4278 1.0304 1.3095 1.3831 1.4521 1.4287 1.0787 1.3806 1.0795 1.5105 1.1039 1.1039 1.1022 1.0981 1.0995 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 13 3 3 4 8 8 16 7 1 1 10 9 9 12 1 1 6 10 10 11 2 2 2 15 15 19 8 8 9 13 13 13 22 22 23 2 2 5 1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 11 16 4 11 11 16 25 25 14 10 14 14 12 17 17 6 12 12 11 18 18 15 19 20 19 20 20 9 21 21 22 23 24 23 24 24 5 7 7 104.382 115.3401 125.9542 116.1704 117.8755 117.2078 123.9854 118.8068 119.4155 110.9321 112.8682 136.1997 107.0065 126.4755 126.518 114.7407 111.4397 133.8197 106.2397 126.7416 127.0187 103.0869 107.4513 107.4508 113.9147 113.9146 110.361 116.9467 127.87 115.1832 111.0796 111.6707 111.6708 107.7565 107.7565 106.679 125.2479 104.897 129.8551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 16 16 16 13 13 3 3 4 4 16 25 8 8 25 25 7 7 1 1 14 14 1 1 10 10 9 9 17 17 1 1 6 6 2 2 2 19 19 19 20 20 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 11 11 13 13 13 16 16 11 11 11 11 8 8 16 16 16 16 14 14 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 10 14 6 12 15 19 20 5 7 1 12 1 12 14 14 2 5 2 5 9 21 12 17 12 17 8 21 8 21 11 18 11 18 10 18 10 18 22 23 24 22 23 24 22 23 24 -0.0005 179.9999 179.9995 0.0004 -179.9968 -59.3766 59.3833 0.0018 -179.9988 179.9967 -0.0044 -0.0104 179.9884 179.9983 0.0011 -179.9963 0.0031 0.001 -179.9996 -179.9939 -0.0022 0.0004 179.9998 179.9999 -0.0007 -179.9967 0.0105 0.0038 -179.989 -0.0002 179.9995 -179.9995 0.0001 -0.0002 -179.9998 -179.9991 0.0013 -179.9977 -59.6752 59.6797 63.9053 -175.7722 -56.4173 -63.9013 56.4212 175.7762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 5221 LenP2D= 17232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00627 0.00634 0.00984 0.01324 0.01399 0.01528 0.01535 0.01633 0.01769 0.01844 0.01890 0.01952 0.01956 0.01969 0.02101 0.02143 0.02888 0.05421 0.05433 0.05745 0.05873 0.09707 0.11201 0.13470 0.14236 0.15604 0.16000 0.16000 0.16004 0.16041 0.16133 0.20441 0.21447 0.22209 0.22281 0.22891 0.24553 0.24851 0.25000 0.25000 0.25004 0.25718 0.27116 0.29603 0.31260 0.32359 0.33254 0.33257 0.33589 0.33743 0.33902 0.33939 0.35462 0.36104 0.36255 0.37947 0.39198 0.40511 0.41682 0.42742 0.43527 0.46709 0.48738 0.49927 0.57092 0.68138 0.72737 0.96274 0.99966 RFO step: Lambda=-1.48315744D-06. 1 2 3 0.00157228 0.00000127 0.00000000 0.00000043 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.66963 2.64265 2.82554 2.64673 2.45850 2.44462 2.35178 2.70544 2.58206 2.65994 1.94869 2.49854 2.65364 2.72419 2.70010 2.05441 2.63508 2.05336 2.88062 2.08787 2.08787 2.08826 2.08826 2.08447 2.08447 1.84298 2.01028 2.18549 2.02290 2.07479 2.09249 2.14684 2.04386 2.05228 1.91385 2.01629 2.35304 1.87154 2.17978 2.23186 2.06046 1.93894 2.28378 1.85746 2.23668 2.18905 1.86332 1.88796 1.88795 1.96543 1.96542 1.89077 2.07410 2.17489 2.03420 1.91147 1.93810 1.93807 1.88982 1.88983 1.89526 2.20566 1.85365 2.22388 0.00001 -3.14158 -3.14159 0.00001 -3.14089 -1.02154 1.02295 0.00007 -3.14150 3.14150 -0.00010 0.00012 -3.14147 -3.14156 0.00008 -3.14146 0.00015 0.00009 -3.14149 -3.14158 0.00005 -0.00001 -3.14159 3.14157 -0.00001 -3.14150 0.00005 0.00010 -3.14153 0.00002 -3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14158 -0.00001 -3.14159 -1.05532 1.05534 1.07213 -3.12478 -1.01412 -1.07213 1.01413 3.12480 -0.00025 0.00029 -0.00003 -0.00007 -0.00004 0.00007 -0.00038 0.00015 0.00031 0.00025 -0.00011 0.00016 0.00021 0.00018 -0.00011 0.00005 0.00015 0.00009 -0.00004 -0.00002 -0.00002 -0.00005 -0.00004 0.00011 0.00011 0.00002 -0.00009 -0.00004 -0.00001 0.00005 0.00006 0.00001 -0.00007 0.00043 0.00004 0.00004 -0.00008 0.00001 -0.00003 0.00002 0.00003 -0.00009 0.00006 0.00001 0.00005 -0.00007 -0.00012 0.00004 0.00003 0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00017 -0.00003 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -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 0.00000 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 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00005 0.00010 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00005 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00002 -0.00002 0.00000 0.00009 -0.00003 -0.00006 0.00008 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00008 -0.00007 -0.00002 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00005 -0.00072 0.00067 -0.00004 -0.00028 -0.00017 -0.00005 -0.00055 0.00004 0.00040 0.00057 -0.00025 0.00011 0.00038 0.00048 -0.00045 0.00011 0.00046 0.00022 -0.00026 -0.00007 -0.00007 -0.00016 -0.00013 0.00029 0.00029 -0.00002 -0.00016 -0.00025 0.00003 0.00022 -0.00009 0.00022 -0.00012 0.00131 0.00027 0.00004 -0.00030 -0.00008 -0.00014 0.00022 0.00004 -0.00030 0.00026 0.00013 0.00038 -0.00051 -0.00078 0.00007 0.00006 0.00014 0.00013 0.00036 -0.00022 0.00026 -0.00004 0.00023 0.00000 -0.00001 -0.00001 -0.00001 -0.00020 0.00068 -0.00033 -0.00034 -0.00002 0.00000 0.00000 0.00000 0.00020 -0.00004 0.00045 0.00008 -0.00005 0.00033 0.00033 -0.00030 -0.00030 -0.00001 0.00002 0.00011 -0.00003 0.00008 -0.00005 0.00008 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00004 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00014 -0.00012 0.00034 0.00047 0.00021 -0.00034 -0.00021 -0.00047 -0.00068 0.00066 -0.00005 -0.00025 -0.00015 -0.00003 -0.00050 0.00015 0.00043 0.00057 -0.00025 0.00014 0.00039 0.00047 -0.00041 0.00012 0.00042 0.00023 -0.00022 -0.00006 -0.00006 -0.00015 -0.00013 0.00029 0.00029 -0.00001 -0.00022 -0.00023 0.00001 0.00021 -0.00001 0.00019 -0.00018 0.00139 0.00023 0.00007 -0.00030 -0.00006 -0.00013 0.00019 0.00004 -0.00028 0.00024 0.00012 0.00036 -0.00048 -0.00075 0.00006 0.00005 0.00015 0.00014 0.00032 -0.00014 0.00020 -0.00006 0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00067 -0.00029 -0.00038 -0.00002 0.00000 0.00000 0.00000 0.00020 -0.00002 0.00042 0.00008 -0.00005 0.00034 0.00034 -0.00031 -0.00031 -0.00001 0.00002 0.00011 -0.00003 0.00008 -0.00005 0.00009 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00004 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00011 -0.00009 0.00032 0.00042 0.00022 -0.00032 -0.00022 -0.00042 2.66895 2.64331 2.82549 2.64648 2.45835 2.44459 2.35128 2.70559 2.58249 2.66051 1.94844 2.49868 2.65402 2.72466 2.69970 2.05452 2.63550 2.05359 2.88040 2.08780 2.08781 2.08810 2.08813 2.08476 2.08476 1.84297 2.01006 2.18526 2.02292 2.07500 2.09248 2.14703 2.04367 2.05367 1.91408 2.01636 2.35274 1.87148 2.17965 2.23205 2.06050 1.93866 2.28402 1.85758 2.23703 2.18857 1.86257 1.88803 1.88801 1.96557 1.96557 1.89109 2.07396 2.17509 2.03414 1.91162 1.93810 1.93807 1.88982 1.88983 1.89510 2.20633 1.85336 2.22350 -0.00001 -3.14158 -3.14159 0.00000 -3.14070 -1.02156 1.02337 0.00015 -3.14155 -3.14135 0.00024 -0.00019 3.14140 -3.14157 0.00010 -3.14135 0.00012 0.00017 -3.14154 -3.14149 0.00004 0.00002 -3.14158 3.14158 -0.00002 -3.14155 0.00009 0.00008 -3.14147 -0.00001 3.14159 3.14158 0.00000 0.00001 3.14159 -3.14159 -0.00001 -3.14158 -1.05521 1.05525 1.07246 -3.12436 -1.01390 -1.07246 1.01391 3.12437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000094 0.005345 0.001572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207660e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 12 13 13 13 14 15 15 15 9 11 13 16 6 6 16 11 8 16 25 14 10 14 12 17 12 18 15 19 20 21 22 23 24 1.4127 1.3984 1.4952 1.4006 1.301 1.2936 1.2445 1.4317 1.3664 1.4076 1.0312 1.3222 1.4042 1.4416 1.4288 1.0871 1.3944 1.0866 1.5244 1.1049 1.1049 1.1051 1.1051 1.1031 1.1031 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 13 3 3 4 8 8 16 7 1 1 10 9 9 12 1 1 6 10 10 11 2 2 2 15 15 19 8 8 9 13 13 13 22 22 23 2 2 5 1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 11 16 4 11 11 16 25 25 14 10 14 14 12 17 17 6 12 12 11 18 18 15 19 20 19 20 20 9 21 21 22 23 24 23 24 24 5 7 7 105.5951 115.1807 125.2194 115.9039 118.8768 119.8909 123.0048 117.1043 117.587 109.6556 115.5252 134.8192 107.2313 124.8923 127.8764 118.0559 111.0931 130.851 106.4248 128.1521 125.4231 106.7601 108.1723 108.1717 112.6107 112.6106 108.3331 118.8369 124.612 116.551 109.519 111.0449 111.0435 108.2788 108.2791 108.5902 126.3749 106.2063 127.4189 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 9 9 16 16 16 13 13 3 3 4 4 16 25 8 8 25 25 7 7 1 1 14 14 1 1 10 10 9 9 17 17 1 1 6 6 2 2 2 19 19 19 20 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 9 9 11 11 13 13 13 16 16 11 11 11 11 8 8 16 16 16 16 14 14 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 10 14 6 12 15 19 20 5 7 1 12 1 12 14 14 2 5 2 5 9 21 12 17 12 17 8 21 8 21 11 18 11 18 10 18 10 18 22 23 24 22 23 24 22 23 0.0003 -179.9991 -179.9997 0.0003 -179.9598 -58.5297 58.6107 0.0042 -179.9949 -180.0055 -0.0055 0.0069 180.0069 -179.9982 0.0045 -179.9922 0.0087 0.0052 -179.9939 -179.9994 0.0031 -0.0008 -179.9998 179.9985 -0.0005 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85919 0.96325 0.89391 0.99228 1.19661 1.22535 0.18491 0.33745 0.44624 1.13235 0.85934 0.94820 0.88268 0.98223 1.17753 1.27985 0.16129 0.38620 0.48013 1.13261 0.85893 0.98244 0.90945 1.08274 1.20407 1.06132 0.26211 0.33770 0.35891 1.13261 0.85890 0.98415 0.90781 1.37765 0.91872 1.05044 0.42733 0.16175 0.35304 1.13246 0.85921 0.97825 0.82147 1.29156 1.06898 1.05083 0.41247 0.20133 0.37047 1.15945 0.83059 0.89936 0.53843 1.00924 0.98411 1.00666 0.14876 0.06592 0.29143 1.15916 0.83113 0.83307 0.72160 0.91941 0.97920 1.19878 0.10197 0.19116 0.46158 1.15985 0.83017 0.90369 0.73876 0.86660 1.16623 0.85065 -0.08316 0.22966 0.25816 1.17447 0.81397 0.78499 0.32026 0.81318 0.87598 0.84289 -0.13049 -0.08288 0.20229 1.17430 0.81420 0.75421 0.51303 0.90913 0.93530 0.80424 0.08178 0.10455 0.23263 1.17435 0.81408 0.77853 0.26376 0.74083 0.86428 0.93450 -0.04189 0.02665 0.21209 1.17435 0.81418 0.75883 0.50095 0.92405 0.93548 0.77242 0.07345 0.12923 0.22514 1.17444 0.81421 0.75403 0.59981 0.68784 0.90963 0.98304 0.02040 0.08476 0.20406 1.17428 0.81421 0.76039 0.51740 0.87236 0.93992 0.82187 0.02674 0.23343 0.22795 1.17419 0.81434 0.72699 0.67599 0.90929 0.88596 0.93890 0.17883 0.14994 0.22486 1.17443 0.81436 0.80414 0.08692 0.84105 0.86837 0.79467 0.07385 0.07725 0.14412 0.50895 0.19293 0.50819 0.19862 0.51330 0.25239 0.51330 0.25239 0.50739 0.24140 0.50974 0.27212 0.50994 0.25669 0.50994 0.25669 0.48455 0.19626 6.9729 -0.5372 0.0000 6.9936 -101.6564 -92.5194 -90.7233 -19.1539 -0.0115 -0.0042 -6.6900 2.4470 4.2430 -19.1539 -0.0115 -0.0042 344.3632 12.8123 -0.0021 -16.8008 25.5575 0.0469 -13.8070 -0.3795 0.0032 0.0018 -8891.3757 -558.8188 -96.9397 -143.3220 -0.5416 -41.4598 -0.1222 -0.3417 -0.1127 -1656.9605 -1426.4985 -114.7847 -0.1541 -0.2066 38.5850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1026999999999 AuxInfo=1/0/N:15,13,10,12,14,9,11,16,8,7,6,5,3,4,2,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:25OOO1O1O1NNN2C3C3C3C3CC3CC3HHHHHHHHH/rB:;;;;s3s4;;s7;s1;s9;s1s6;s10s11;s2;s8s9;s13;s2s5s7;s10;s12;s13;s13;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.941521 0.000000 3.583930 10.408996 0.000000 2.716008 9.514488 2.303748 0.000000 6.437537 2.361767 9.523878 9.152249 0.000000 2.426630 9.356785 1.300983 1.293636 8.679549 0.000000 4.712856 2.245747 8.163286 7.332225 2.378854 7.118790 0.000000 3.625627 3.542039 6.925580 6.327520 2.851477 5.957641 1.366365 0.000000 1.412707 5.867884 4.550474 4.098603 5.100677 3.591133 3.625407 2.380102 0.000000 2.302650 6.589041 4.271844 4.558222 5.328604 3.674094 4.437111 3.073377 1.404244 0.000000 1.398429 8.091766 2.317234 2.347754 7.281454 1.431659 5.846052 4.618736 2.239098 2.261130 0.000000 2.302949 7.953182 2.914385 3.687440 6.757416 2.570147 5.756540 4.413054 2.280831 1.428832 1.394424 0.000000 8.346712 1.495213 11.749021 10.960401 2.796965 10.743056 3.635769 4.825496 7.199068 7.774266 9.437277 9.177700 0.000000 2.414332 4.536119 5.892357 5.067366 4.168274 4.820938 2.299633 1.322169 1.441578 2.627514 3.580266 3.712854 5.932389 0.000000 9.303418 2.423601 12.808774 11.807002 4.284676 11.728114 4.654278 5.965599 8.279461 9.007573 10.492621 10.376517 1.524360 6.919630 0.000000 5.990404 1.400590 9.323897 8.659542 1.244510 8.353266 1.407581 2.401075 4.781171 5.333380 7.019586 6.732960 2.445271 3.592440 3.720418 0.000000 3.345790 6.322860 5.179518 5.638457 4.733806 4.708105 4.343318 3.014767 2.213673 1.087146 3.320217 2.265135 7.360837 3.045071 8.696460 4.976079 0.000000 3.344423 8.853870 2.815822 4.226748 7.474050 2.967243 6.701170 5.339462 3.339396 2.267253 2.209416 1.086593 10.012784 4.752980 11.269874 7.580709 2.767542 0.000000 8.573525 2.118205 11.884597 11.217861 2.736342 10.929542 3.961115 5.018126 7.370994 7.831022 9.594746 9.242987 1.104853 6.186008 2.199866 2.692940 7.336516 10.025815 0.000000 8.573836 2.118197 11.885081 11.218008 2.737474 10.929917 3.961385 5.018652 7.371491 7.831807 9.595226 9.243719 1.104853 6.186335 2.199864 2.693526 7.337519 10.026666 1.791457 0.000000 2.560337 4.654146 6.141546 4.901811 4.821755 4.944190 2.600161 2.151536 2.173349 3.535004 3.922018 4.395516 6.130811 1.105057 6.906346 4.005103 4.097294 5.476076 6.486493 6.486529 0.000000 10.328901 3.394322 13.802270 12.865989 4.925873 12.748124 5.639694 6.909277 9.257531 9.907768 11.485142 11.299365 2.161130 7.928802 1.105059 4.575963 9.520053 12.156486 2.546330 2.546327 7.971233 0.000000 9.263768 2.680792 12.795031 11.689716 4.706888 11.680859 4.754075 6.083575 8.318937 9.129988 10.493279 10.463277 2.178996 6.932996 1.103055 4.005663 8.894914 11.388503 3.114479 2.547688 6.818280 1.789555 0.000000 9.263468 2.680781 12.794567 11.689564 4.706208 11.680495 4.753835 6.083124 8.318481 9.129298 10.492826 10.462614 2.178976 6.932691 1.103053 4.005250 8.894067 11.387737 2.547664 3.114463 6.818236 1.789557 1.791434 0.000000 4.843578 2.308146 8.404908 7.298528 3.251180 7.267877 1.031203 2.113131 3.995960 5.033214 6.110941 6.244771 3.802966 2.558851 4.508580 2.089810 5.116130 7.254191 4.269625 4.269524 2.398034 5.574518 4.471684 4.471769 0.000000 2.3752986 0.1371321 0.1298628 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= 165 166 166 166 166 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 34293 LenC2= 5192 LenP2D= 17091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.28D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 165 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -849.012861544056 -849.139542768230 -0.126681224173 -849.312343269454 -0.172800501224 -848.116061255412 1.196282014041 -849.312180721968 -1.196119466556 -849.438569324831 -0.126388602863 -849.443065698542 -0.004496373710 -849.447625982087 -0.004560283545 -849.447956179633 -0.000330197546 -849.447978370462 -0.000022190829 -849.447981548002 -0.000003177540 -849.447995388398 -0.000013840396 -849.447994680763 0.000000707634 -849.447995512993 -0.000000832230 -849.447995529381 -0.000000016388 -849.447995567731 -0.000000038350 -849.447995572792 -0.000000005061 -849.447995573271 -0.000000000479 -849.447995573328 -0.000000000056 -849.447995573340 -0.000000000012 -849.447995573 20 8.467781573967e+02 -4.001801014573e+03 1.299301966885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74335761e+00 -2.11364355e-01 -1.06328188e-05 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007985323 0.008430982 0.000002682 0.001466009 -0.012095378 -0.000006236 -0.079077149 0.064309603 0.000029085 -0.000744954 -0.102195804 -0.000050583 -0.003944425 0.065195002 0.000036697 0.070655419 0.037926637 0.000014698 0.008693728 0.011792146 0.000007855 0.001513376 0.002206486 0.000001904 0.016373410 -0.020953740 -0.000003758 -0.004182765 0.009571563 0.000004484 0.000861655 -0.012897326 -0.000001058 -0.000256992 0.002843355 0.000002815 -0.003580489 -0.003748873 -0.000001404 -0.013441492 0.007289671 -0.000006727 0.010710255 -0.004596880 -0.000003251 -0.012169010 -0.066013187 -0.000037998 0.005124957 0.003287094 0.000001491 -0.004655502 0.003111078 0.000000523 0.003465731 0.001910574 0.001362334 0.003466843 0.001911627 -0.001359795 0.004130086 -0.001626615 0.000003051 0.004375299 0.002023432 0.000001443 -0.001282813 0.000660036 0.003649375 -0.001282793 0.000665177 -0.003648494 0.001766939 0.000993341 0.000000866 0.102195804 0.022541894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.469009495767 -849.469023979921 -0.000014484154 -849.469017045669 0.000006934252 -849.469027110156 -0.000010064487 -849.469027590820 -0.000000480664 -849.469027801799 -0.000000210980 -849.469027835488 -0.000000033689 -849.469027838778 -0.000000003289 -849.469027839104 -0.000000000326 -849.469027839194 -0.000000000090 -849.469027839207 -0.000000000013 -849.469027839 11 8.459147426558e+02 -3.975002019139e+03 1.286451491191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85921 0.96230 0.89142 0.98552 1.20286 1.22653 0.17827 0.34104 0.44374 1.13239 0.85933 0.94925 0.89284 0.97634 1.16269 1.28067 0.17899 0.38945 0.48193 1.13278 0.85881 0.99197 0.93537 1.06104 1.15613 1.06102 0.29381 0.34575 0.38087 1.13279 0.85879 0.99389 0.93431 1.37139 0.85949 1.04571 0.45199 0.18004 0.37272 1.13255 0.85914 0.98092 0.84328 1.29304 1.03431 1.04802 0.43011 0.21586 0.38335 1.15960 0.83055 0.89041 0.62830 0.98303 0.95859 0.98880 0.13976 0.05851 0.31238 1.15916 0.83113 0.83485 0.71259 0.92345 0.98226 1.19369 0.09549 0.18921 0.45612 1.15990 0.83014 0.90582 0.75829 0.85443 1.15958 0.84801 -0.07026 0.22648 0.25619 1.17448 0.81399 0.78382 0.32630 0.81874 0.86229 0.84150 -0.13164 -0.07961 0.20509 1.17434 0.81420 0.75532 0.52536 0.90909 0.92932 0.79189 0.07257 0.10722 0.23130 1.17433 0.81414 0.77859 0.24384 0.74674 0.86766 0.92754 -0.07200 0.04041 0.20407 1.17438 0.81418 0.76013 0.50940 0.92611 0.92710 0.76575 0.07409 0.12661 0.22310 1.17445 0.81423 0.75203 0.60238 0.67886 0.90886 0.98309 0.01902 0.09277 0.19869 1.17429 0.81421 0.76079 0.51458 0.87398 0.93662 0.81847 0.02265 0.22424 0.22921 1.17421 0.81437 0.72619 0.68309 0.89833 0.88682 0.93758 0.16926 0.15203 0.22727 1.17450 0.81440 0.80489 0.10622 0.83040 0.85533 0.78772 0.07063 0.07281 0.15387 0.50507 0.19978 0.50417 0.20045 0.51277 0.25218 0.51278 0.25220 0.50694 0.24653 0.50644 0.27521 0.50859 0.25990 0.50859 0.25990 0.48521 0.19529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N C C C C C C C C H H H H H H H H H -0.223298 -0.303877 -0.217552 -0.201130 -0.220576 0.050066 -0.377946 0.071424 0.385026 -0.310608 0.274655 -0.300847 -0.224383 -0.369043 -0.669144 0.329232 0.295151 0.295380 0.235047 0.235022 0.246537 0.218348 0.231511 0.231511 0.319493 0.00000 2.95268635e+00 -2.31764463e-01 -1.18602798e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5050 -0.5891 -0.0003 7.5281 -105.0690 -93.9658 -91.1314 -21.0693 -0.0067 -0.0046 -8.3469 2.7563 5.5906 -21.0693 -0.0067 -0.0046 396.0340 11.9828 -0.0078 -16.9244 26.2979 0.0378 -11.2962 -0.9624 -0.0050 -0.0065 -9175.9406 -580.7393 -97.5300 -195.0371 -0.4563 -40.1671 -0.1118 -0.3688 -0.0793 -1721.6607 -1472.5825 -117.2787 -0.1171 -0.1849 37.7527 0 -849.4690278 4.295E-9 1.448E-4 -6.2057414,2.0492389,4.1565025,-15.664536,-0.0049474,-0.0034335 C01 [X(C8H9N3O5)] 2.9526863 -0.2317645 -0.0001186 @ 0.000458539 0.000030032 -0.000001595 -0.000064120 -0.000110481 0.000000528 0.000026025 -0.000034998 -0.000009910 -0.000042769 -0.000064246 -0.000009843 -0.000163641 -0.000368344 -0.000001557 -0.000108635 0.000007256 0.000027402 0.000070926 -0.000151500 -0.000001428 -0.000123799 -0.000082123 -0.000000208 -0.000355730 -0.000345018 -0.000000295 -0.000190823 0.000171467 -0.000001427 -0.000261322 0.000109152 -0.000007061 0.000338081 0.000102762 0.000000907 0.000031085 0.000110440 -0.000001931 -0.000033847 -0.000010894 0.000003492 -0.000000172 0.000126680 -0.000000033 0.000541829 0.000464432 0.000002788 0.000048643 0.000028538 0.000000258 -0.000101501 0.000034590 0.000000265 -0.000008836 -0.000014739 0.000010364 -0.000008759 -0.000016024 -0.000009066 -0.000007777 0.000047759 -0.000001172 -0.000040339 -0.000013405 0.000000046 -0.000015902 -0.000066451 0.000082216 -0.000016262 -0.000065765 -0.000082689 0.000029105 0.000110880 -0.000000050 218.1026999999999 AuxInfo=1/0/N:15,13,10,12,14,9,11,16,8,7,6,5,3,4,2,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:25OOO1O1O1NNN2C3C3C3C3CC3CC3HHHHHHHHH/rB:;;;;s3s4;;s7;s1;s9;s1s6;s10s11;s2;s8s9;s13;s2s5s7;s10;s12;s13;s13;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000221599 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1026999999999 0 1 AuxInfo=1/0/N:15,13,10,12,14,9,11,16,8,7,6,5,3,4,2,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:25OOO1O1O1NNN2C3C3C3C3CC3CC3HHHHHHHHH/rB:;;;;s3s4;;s7;s1;s9;s1s6;s10s11;s2;s8s9;s13;s2s5s7;s10;s12;s13;s13;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31760.inp" -scrdir="/scratch/" chk=000221599-Freq.chk nprocshared=4 mem=3GB #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 000221599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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| 0.000540 0.000144 0.006573 0.002716 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.523064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1667793740 178 420 178 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1026999999999 AuxInfo=1/0/N:15,13,10,12,14,9,11,16,8,7,6,5,3,4,2,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:25OOO1O1O1NNN2C3C3C3C3CC3CC3HHHHHHHHH/rB:;;;;s3s4;;s7;s1;s9;s1s6;s10s11;s2;s8s9;s13;s2s5s7;s10;s12;s13;s13;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.941521 0.000000 3.583931 10.408996 0.000000 2.716007 9.514487 2.303748 0.000000 6.437538 2.361766 9.523878 9.152249 0.000000 2.426630 9.356784 1.300984 1.293636 8.679549 0.000000 4.712856 2.245746 8.163286 7.332224 2.378854 7.118790 0.000000 3.625627 3.542038 6.925581 6.327520 2.851477 5.957641 1.366365 0.000000 1.412707 5.867883 4.550474 4.098602 5.100678 3.591132 3.625407 2.380103 0.000000 2.302649 6.589041 4.271843 4.558221 5.328604 3.674093 4.437112 3.073378 1.404244 0.000000 1.398429 8.091765 2.317235 2.347754 7.281454 1.431659 5.846052 4.618736 2.239098 2.261130 0.000000 2.302949 7.953181 2.914385 3.687440 6.757416 2.570147 5.756540 4.413054 2.280831 1.428831 1.394425 0.000000 8.346712 1.495214 11.749022 10.960401 2.796965 10.743057 3.635769 4.825496 7.199069 7.774266 9.437277 9.177701 0.000000 2.414332 4.536118 5.892358 5.067365 4.168275 4.820938 2.299633 1.322169 1.441578 2.627515 3.580266 3.712854 5.932390 0.000000 9.303418 2.423602 12.808774 11.807002 4.284676 11.728114 4.654278 5.965599 8.279461 9.007574 10.492621 10.376517 1.524360 6.919630 0.000000 5.990405 1.400589 9.323898 8.659542 1.244510 8.353266 1.407581 2.401074 4.781171 5.333381 7.019586 6.732960 2.445272 3.592440 3.720417 0.000000 3.345790 6.322859 5.179518 5.638456 4.733807 4.708105 4.343319 3.014768 2.213673 1.087147 3.320217 2.265134 7.360837 3.045072 8.696460 4.976080 0.000000 3.344424 8.853870 2.815822 4.226748 7.474051 2.967242 6.701171 5.339463 3.339397 2.267253 2.209417 1.086594 10.012785 4.752980 11.269875 7.580710 2.767542 0.000000 8.573524 2.118205 11.884597 11.217860 2.736341 10.929542 3.961114 5.018125 7.370994 7.831022 9.594746 9.242987 1.104852 6.186008 2.199866 2.692939 7.336517 10.025815 0.000000 8.573835 2.118197 11.885081 11.218007 2.737473 10.929916 3.961384 5.018652 7.371491 7.831807 9.595225 9.243719 1.104852 6.186334 2.199864 2.693525 7.337519 10.026666 1.791456 0.000000 2.560337 4.654145 6.141547 4.901811 4.821755 4.944190 2.600161 2.151537 2.173350 3.535004 3.922018 4.395516 6.130812 1.105057 6.906346 4.005104 4.097295 5.476077 6.486492 6.486528 0.000000 10.328900 3.394322 13.802270 12.865989 4.925873 12.748123 5.639694 6.909277 9.257531 9.907768 11.485141 11.299365 2.161130 7.928802 1.105058 4.575963 9.520053 12.156486 2.546330 2.546327 7.971233 0.000000 9.263768 2.680792 12.795031 11.689716 4.706888 11.680859 4.754075 6.083575 8.318937 9.129988 10.493278 10.463276 2.178996 6.932996 1.103055 4.005663 8.894914 11.388504 3.114479 2.547688 6.818280 1.789555 0.000000 9.263467 2.680782 12.794567 11.689564 4.706208 11.680495 4.753834 6.083124 8.318481 9.129298 10.492826 10.462613 2.178976 6.932691 1.103054 4.005250 8.894068 11.387737 2.547664 3.114463 6.818235 1.789557 1.791434 0.000000 4.843578 2.308145 8.404909 7.298528 3.251180 7.267877 1.031202 2.113131 3.995960 5.033214 6.110941 6.244771 3.802966 2.558852 4.508580 2.089810 5.116131 7.254191 4.269624 4.269523 2.398034 5.574517 4.471683 4.471769 0.000000 C8H9N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1026999999999 AuxInfo=1/0/N:15,13,10,12,14,9,11,16,8,7,6,5,3,4,2,1/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:25OOO1O1O1NNN2C3C3C3C3CC3CC3HHHHHHHHH/rB:;;;;s3s4;;s7;s1;s9;s1s6;s10s11;s2;s8s9;s13;s2s5s7;s10;s12;s13;s13;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3752990 0.1371321 0.1298628 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= 6555 NPrTT= 34293 LenC2= 5192 LenP2D= 17091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.28D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -849.017176769943 -849.027263100250 -0.010086330307 -846.489674191654 2.537588908596 -849.005922400293 -2.516248208640 -848.913415007062 0.092507393231 -849.432036661056 -0.518621653994 -849.445376439126 -0.013339778070 -849.464737217290 -0.019360778164 -849.468515669943 -0.003778452653 -849.468876707393 -0.000361037450 -849.468993355206 -0.000116647812 -849.469004965481 -0.000011610276 -849.469011716115 -0.000006750634 -849.469017690732 -0.000005974617 -849.468956670353 0.000061020379 -849.469021139756 -0.000064469404 -849.469024882326 -0.000003742569 -849.469025512894 -0.000000630569 -849.469025569158 -0.000000056264 -849.469025576688 -0.000000007530 -849.469025577449 -0.000000000761 -849.469025577777 -0.000000000327 -849.469025577821 -0.000000000044 -849.469025577828 -0.000000000007 -849.469025578 24 8.459147444594e+02 -3.975002069111e+03 1.286451519699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781573. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 1.85D+03 4.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 8.77D+02 7.24D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 2.32D+00 2.01D-01. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 3.32D-03 7.48D-03. 63 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 8.00D-07 9.27D-05. 19 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 1.10D-10 1.85D-06. 2 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 2.84D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.244 -5.257 127.020 0.006 0.006 59.909 732.070 -31.232 326.921 0.020 0.029 89.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878.100S Mon Dec 4 19:26:47 2017 -18.87516 -18.82493 -18.79917 -18.79723 -18.77547 -14.21692 -14.10080 -14.08425 -10.07298 -10.02979 -10.01238 -9.98305 -9.97468 -9.95876 -9.94908 -9.91026 -1.11153 -1.06642 -1.03873 -0.97483 -0.95298 -0.95183 -0.82208 -0.78405 -0.76676 -0.72063 -0.68629 -0.62154 -0.60115 -0.58320 -0.56644 -0.53387 -0.52229 -0.49728 -0.49520 -0.48173 -0.46321 -0.45960 -0.44202 -0.43220 -0.41994 -0.41531 -0.40743 -0.40250 -0.37809 -0.37131 -0.36708 -0.36554 -0.33575 -0.32851 -0.29478 -0.28422 -0.27360 -0.27343 -0.26361 -0.25684 -0.25353 -0.23794 -0.22372 -0.14632 -0.10339 -0.03214 -0.02158 0.01483 0.01871 0.02436 0.04775 0.07173 0.07545 0.07652 0.09155 0.10655 0.11022 0.11913 0.12467 0.13786 0.14869 0.14973 0.15367 0.17496 0.17637 0.18248 0.20192 0.20474 0.22718 0.22922 0.23903 0.24166 0.25633 0.26281 0.26826 0.27284 0.27381 0.28674 0.30340 0.31178 0.31356 0.32382 0.32585 0.33165 0.34077 0.35120 0.36426 0.38185 0.39260 0.40453 0.41324 0.43098 0.44260 0.46646 0.47611 0.50244 0.52342 0.53089 0.53160 0.55159 0.55424 0.56152 0.56214 0.59101 0.61485 0.64457 0.64484 0.66666 0.70076 0.72243 0.72378 0.73142 0.74576 0.75950 0.76328 0.78643 0.80509 0.80908 0.82494 0.84230 0.84988 0.87354 0.89593 0.89989 0.93166 0.94129 0.96447 1.00430 1.03791 1.04939 1.06471 1.06947 1.07708 1.13598 1.15196 1.21507 1.25546 1.31642 1.33562 1.34664 1.47319 1.56210 1.62305 1.68426 1.70516 1.73347 22.26207 22.32841 22.38797 22.47037 22.51648 22.59540 22.60224 22.68211 31.33226 31.37507 31.48097 41.45064 41.47430 41.48664 41.50253 41.54749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N C C C C C C C C H H H H H H H H H -0.223296 -0.303879 -0.217556 -0.201132 -0.220580 0.050063 -0.377952 0.071431 0.385010 -0.310607 0.274676 -0.300847 -0.224389 -0.369043 -0.669141 0.329241 0.295148 0.295379 0.235048 0.235024 0.246537 0.218348 0.231511 0.231511 0.319495 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 16 O O O O O N N N C C C C C C C C -0.223296 -0.303879 -0.217556 -0.201132 -0.220580 0.050063 -0.058458 0.071431 0.385010 -0.015459 0.274676 -0.005468 0.245683 -0.122506 0.012229 0.329241 0.00000 -2.95514184e+00 -1.98349083e-01 3.10183345e-04 3.47244397e+02 -5.25665594e+00 1.27019845e+02 6.27804515e-03 6.25701399e-03 5.99086043e+01 -38.0486 -5.4460 -2.4086 -0.0008 -0.0006 0.0003 14.6522 33.7653 39.1452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.5446 33.6923 39.1452 56.1678 73.3074 103.6976 112.7409 153.5957 161.4398 213.0495 242.2803 245.2665 247.1796 257.2171 346.8588 358.3643 400.0738 428.8111 493.2628 562.6798 574.9200 649.8562 661.6487 680.0178 695.3464 696.4586 733.4443 777.9152 797.9454 825.3980 844.7098 910.6179 918.8965 924.0325 936.4731 992.2778 1018.2954 1028.4832 1104.0288 1122.6195 1134.3962 1139.0696 1157.8518 1179.5772 1221.5452 1251.4086 1265.6753 1334.2981 1342.8594 1359.5103 1373.9619 1398.7116 1463.0979 1469.7641 1476.3619 1488.4891 1517.2514 1554.4404 1588.6445 1688.7838 2998.5369 3012.1621 3030.5447 3071.8991 3095.7623 3111.0593 3242.2870 3261.3634 3402.5321 2.3571 5.5877 6.0547 8.3473 5.9174 4.1159 5.6959 5.0667 7.4773 5.1630 6.4396 3.2021 1.2695 7.6295 3.9442 5.2099 6.8727 7.3726 7.1149 5.7749 8.0900 2.1761 1.8037 8.7256 6.9848 6.6977 12.9921 5.2153 1.0960 1.3048 3.7241 1.3752 8.1918 1.4947 5.6453 4.5936 1.3053 2.4921 3.5829 3.4903 6.2317 1.4682 3.1392 3.2013 1.7417 1.1278 5.8424 1.9618 7.1875 1.4131 3.7589 1.2621 1.0405 2.1842 1.1606 1.1108 2.9998 6.2946 6.1989 10.2406 1.0358 1.0580 1.0887 1.1071 1.0985 1.1029 1.0953 1.1045 1.0755 0.0014 0.0037 0.0055 0.0155 0.0187 0.0261 0.0427 0.0704 0.1148 0.1381 0.2227 0.1135 0.0457 0.2974 0.2796 0.3942 0.6481 0.7987 1.0199 1.0772 1.5755 0.5415 0.4652 2.3773 1.9898 1.9141 4.1178 1.8595 0.4112 0.5237 1.5656 0.6719 4.0753 0.7519 2.9169 2.6649 0.7974 1.5532 2.5730 2.5916 4.7248 1.1224 2.4796 2.6244 1.5312 1.0406 5.5142 2.0578 7.6364 1.5388 4.1808 1.4548 1.3123 2.7799 1.4905 1.4501 4.0687 8.9612 9.2176 17.2078 5.4869 5.6558 5.8912 6.1554 6.2027 6.2892 6.7838 6.9216 7.3361 0.0354 1.4560 2.7564 8.2978 3.1425 0.8873 7.5292 3.0983 3.1145 0.1252 6.9925 38.4211 0.3756 1.0049 12.5269 0.1393 1.6289 6.6787 0.1315 0.7919 4.3672 17.9170 38.8680 12.1184 54.5353 1.3683 14.4862 16.0906 4.2149 58.8784 9.1786 4.7083 11.1420 41.3351 16.8482 102.4633 87.1186 194.6293 427.2370 300.4541 83.1277 5.4909 529.5360 367.4443 241.2656 0.0038 234.0656 7.5587 113.4025 14.4764 25.4903 32.0761 12.9544 572.3071 39.9331 32.7523 68.5932 129.5163 57.8090 341.6708 21.1346 22.9610 26.3318 7.3098 28.8234 42.6753 0.2149 5.8390 8.8002 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.25 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.13 0.06 0.25 -0.30 -0.06 -0.25 -0.30 0.00 0.00 -0.06 0.00 0.00 0.21 -0.06 -0.25 0.42 0.06 0.25 0.42 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 -0.19 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 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