Gaussian 09 GINC-KIMIK2063 CBGUSER 000078361 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4789.inp" -scrdir="/scratch/" chk=000078361.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 23 3 7 9 4 5 6 10 11 12 13 14 15 16 17 18 8 19 20 21 22 1.4216 0.9725 1.4667 1.453 1.0198 1.5325 1.5323 1.5332 1.0964 1.096 1.0964 1.095 1.0967 1.0974 1.0965 1.0973 1.095 1.5204 1.0946 1.0948 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 3 3 7 2 2 2 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 8 8 19 1 1 1 7 7 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 7 9 9 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 107.049 110.5731 109.9599 109.7177 108.5856 108.5719 109.3778 110.0664 110.0991 110.1031 111.3317 111.1923 111.3958 107.5139 107.7265 107.4844 113.6611 111.7786 110.0747 108.5796 105.6624 106.6805 111.7509 110.0901 113.6125 106.7479 108.4881 105.761 110.6724 112.9363 113.0645 106.1032 106.489 107.1218 108.7446 108.3115 108.4745 111.1795 111.1328 108.9169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 7 7 7 9 9 9 3 3 3 9 9 9 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 2 2 2 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 21 22 4 5 6 4 5 6 8 19 20 8 19 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 21 22 1 21 22 1 21 22 179.9747 -59.0825 58.9915 -179.5693 -59.9092 60.259 59.1177 178.7778 -61.054 -179.8389 61.3728 -60.4731 -58.3826 -177.1709 60.9832 59.4976 179.3598 -60.7723 -59.2246 60.6377 -179.4944 179.2201 -60.9177 58.9502 74.5549 -48.7891 -167.155 -166.7145 69.9415 -48.4244 -45.1615 -168.5055 73.1286 49.7144 168.1568 -73.4487 -69.5261 48.9163 167.3108 168.9404 -72.6172 45.7773 179.2628 60.0996 -61.4016 -57.8855 -177.0487 61.4502 56.0072 -63.156 175.3429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 2990 LenP2D= 10725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00264 0.00336 0.00354 0.00439 0.00809 0.01108 0.01931 0.04637 0.05000 0.05447 0.05488 0.05528 0.05544 0.05560 0.05588 0.05627 0.05717 0.05804 0.06026 0.06143 0.09017 0.11094 0.12356 0.12532 0.13516 0.15095 0.15408 0.15643 0.15914 0.15991 0.15999 0.16008 0.16019 0.16089 0.16179 0.16308 0.16552 0.21806 0.23658 0.24194 0.28746 0.29248 0.30333 0.30786 0.33964 0.34025 0.34050 0.34065 0.34077 0.34088 0.34129 0.34168 0.34227 0.34244 0.34277 0.34339 0.34542 0.36339 0.37491 0.42204 0.44465 0.52681 RFO step: Lambda=-2.63492296D-08. 1 2 0.00038023 0.00000034 0.00000033 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.78494 1.87008 2.83265 2.79602 1.94844 2.92642 2.92821 2.94628 2.08682 2.08757 2.09392 2.08863 2.08641 2.08870 2.09189 2.09022 2.08907 2.89745 2.08547 2.10660 2.10427 2.09563 1.90975 2.06867 1.91794 1.93494 1.85269 1.90992 1.96698 1.90422 1.91203 1.91630 1.92369 1.93406 1.93699 1.89925 1.88829 1.88018 1.95536 1.91820 1.92306 1.89124 1.87499 1.89959 1.93269 1.93670 1.93941 1.88544 1.88702 1.88051 1.90799 1.90573 1.99924 1.88857 1.88964 1.86960 1.85895 1.93154 1.95196 1.92106 1.90868 1.89163 3.07495 -1.12037 0.99061 3.07836 -1.15212 0.98535 0.82893 2.88163 -1.26408 2.89990 0.83687 -1.25942 -1.14175 3.07840 0.98212 1.02988 3.13327 -1.06170 -1.02662 1.07678 -3.11819 -3.12487 -1.02147 1.06674 1.19542 -0.90817 -3.00140 -3.06766 1.11194 -0.98129 -0.97203 -3.07562 1.11434 1.04557 3.13929 -1.05193 -1.01286 1.08086 -3.11036 -3.10373 -1.01001 1.08195 3.09432 0.99967 -1.07660 -1.11514 3.07339 0.99712 0.90560 -1.18906 3.01786 0.00002 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00022 0.00023 0.00006 0.00005 -0.00012 -0.00010 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00008 -0.00004 -0.00003 -0.00001 -0.00019 -0.00029 -0.00029 -0.00009 -0.00007 0.00008 -0.00003 0.00004 0.00007 -0.00003 0.00002 -0.00005 0.00003 0.00004 -0.00001 0.00004 0.00005 -0.00003 -0.00012 0.00000 0.00005 0.00004 -0.00005 0.00003 0.00003 -0.00001 -0.00004 -0.00014 0.00004 -0.00004 -0.00003 0.00005 0.00013 0.00001 -0.00004 -0.00002 0.00002 -0.00003 0.00005 0.00084 0.00085 0.00088 -0.00040 -0.00052 -0.00043 0.00047 0.00035 0.00044 0.00079 0.00089 0.00072 -0.00008 0.00001 -0.00015 -0.00005 -0.00001 -0.00005 0.00010 0.00013 0.00010 0.00001 0.00004 0.00001 -0.00028 -0.00019 -0.00027 -0.00045 -0.00036 -0.00044 -0.00038 -0.00029 -0.00037 0.00039 0.00042 0.00036 0.00043 0.00046 0.00041 0.00040 0.00043 0.00038 0.00061 0.00064 0.00058 0.00056 0.00059 0.00053 0.00072 0.00075 0.00069 0.00005 0.00000 0.00003 0.00008 0.00002 -0.00003 0.00006 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00007 -0.00012 0.00013 0.00001 0.00002 -0.00011 0.00004 0.00005 -0.00002 0.00002 0.00004 -0.00006 0.00000 -0.00003 0.00004 0.00001 -0.00007 -0.00002 0.00015 -0.00002 -0.00004 0.00000 0.00013 -0.00005 0.00002 -0.00004 0.00000 -0.00007 0.00004 -0.00008 -0.00007 0.00000 0.00007 0.00004 0.00003 0.00009 -0.00004 -0.00006 -0.00004 0.00002 0.00099 0.00098 0.00104 -0.00006 -0.00005 -0.00007 -0.00010 -0.00008 -0.00011 -0.00036 -0.00034 -0.00029 -0.00027 -0.00025 -0.00020 0.00002 -0.00003 -0.00005 0.00011 0.00006 0.00004 0.00007 0.00002 0.00000 0.00003 0.00012 0.00003 0.00002 0.00011 0.00003 0.00004 0.00013 0.00004 0.00003 0.00004 -0.00007 -0.00001 0.00000 -0.00011 -0.00007 -0.00006 -0.00017 0.00007 -0.00001 0.00002 0.00000 -0.00008 -0.00005 0.00009 0.00000 0.00003 0.00006 -0.00001 0.00025 0.00031 0.00008 0.00003 -0.00005 -0.00019 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00011 -0.00003 -0.00003 0.00006 -0.00031 -0.00016 -0.00028 -0.00007 -0.00018 0.00012 0.00002 0.00001 0.00009 0.00001 -0.00004 -0.00004 -0.00001 0.00008 0.00000 -0.00003 0.00003 0.00012 -0.00014 -0.00004 0.00005 0.00017 -0.00010 0.00005 -0.00001 -0.00001 -0.00011 -0.00010 -0.00004 -0.00011 -0.00003 0.00012 0.00017 0.00004 0.00005 -0.00006 -0.00004 -0.00006 0.00007 0.00184 0.00184 0.00192 -0.00046 -0.00057 -0.00050 0.00037 0.00027 0.00033 0.00043 0.00055 0.00044 -0.00036 -0.00024 -0.00035 -0.00002 -0.00005 -0.00010 0.00022 0.00019 0.00014 0.00008 0.00006 0.00001 -0.00025 -0.00007 -0.00024 -0.00042 -0.00025 -0.00041 -0.00034 -0.00016 -0.00033 0.00042 0.00046 0.00029 0.00043 0.00047 0.00030 0.00034 0.00038 0.00021 0.00068 0.00063 0.00060 0.00056 0.00050 0.00048 0.00080 0.00074 0.00072 2.78501 1.87006 2.83290 2.79633 1.94852 2.92644 2.92816 2.94610 2.08679 2.08758 2.09390 2.08866 2.08639 2.08870 2.09187 2.09020 2.08906 2.89742 2.08545 2.10649 2.10424 2.09560 1.90981 2.06836 1.91778 1.93467 1.85262 1.90974 1.96710 1.90425 1.91204 1.91639 1.92370 1.93402 1.93695 1.89925 1.88836 1.88018 1.95533 1.91823 1.92318 1.89110 1.87495 1.89965 1.93286 1.93660 1.93946 1.88543 1.88700 1.88040 1.90790 1.90569 1.99913 1.88853 1.88976 1.86976 1.85899 1.93158 1.95190 1.92102 1.90862 1.89170 3.07678 -1.11853 0.99253 3.07790 -1.15269 0.98485 0.82930 2.88190 -1.26375 2.90032 0.83741 -1.25898 -1.14211 3.07816 0.98177 1.02985 3.13322 -1.06180 -1.02640 1.07697 -3.11805 -3.12478 -1.02141 1.06675 1.19516 -0.90824 -3.00164 -3.06808 1.11170 -0.98170 -0.97237 -3.07578 1.11401 1.04599 3.13975 -1.05164 -1.01243 1.08133 -3.11006 -3.10339 -1.00963 1.08216 3.09501 1.00030 -1.07600 -1.11458 3.07390 0.99760 0.90640 -1.18831 3.01858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.001960 0.000380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.122089e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 23 3 7 9 4 5 6 10 11 12 13 14 15 16 17 18 8 19 20 21 22 1.4737 0.9896 1.499 1.4796 1.0311 1.5486 1.5495 1.5591 1.1043 1.1047 1.1081 1.1053 1.1041 1.1053 1.107 1.1061 1.1055 1.5333 1.1036 1.1148 1.1135 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 3 3 7 2 2 2 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 8 8 19 1 1 1 7 7 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 23 7 9 9 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 109.4206 118.526 109.8901 110.864 106.1515 109.4302 112.6998 109.104 109.5513 109.7957 110.2193 110.8136 110.9814 108.8191 108.1908 107.7266 112.0338 109.9049 110.183 108.36 107.4291 108.8386 110.7348 110.9646 111.1201 108.0277 108.1181 107.7451 109.32 109.1902 114.5482 108.2069 108.2682 107.12 106.5097 110.6689 111.8389 110.0687 109.3593 108.3824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 7 7 7 9 9 9 3 3 3 9 9 9 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 2 2 2 19 19 19 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 21 22 4 5 6 4 5 6 8 19 20 8 19 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 21 22 1 21 22 1 21 176.1814 -64.1925 56.7579 176.3768 -66.0119 56.4562 47.494 165.1053 -72.4267 166.1518 47.9489 -72.1592 -65.4177 176.3795 56.2713 59.0075 179.5231 -60.8308 -58.8208 61.6948 -178.6591 -179.0418 -58.5262 61.12 68.4924 -52.0342 -171.9674 -175.7638 63.7096 -56.2236 -55.6932 -176.2198 63.847 59.9066 179.868 -60.2712 -58.0327 61.9287 -178.2105 -177.8308 -57.8694 61.9914 177.2917 57.2768 -61.6849 -63.8926 176.0925 57.1308 51.8871 -68.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677086 0.000000 4.791945 1.466688 0.000000 6.086429 2.435660 1.532483 0.000000 5.027374 2.435295 1.532295 2.511538 0.000000 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85955 0.94223 0.90133 0.97115 1.13024 1.36487 0.18899 0.41543 0.53478 1.15937 0.83090 0.83618 0.78861 0.90616 1.01864 1.12915 0.07463 0.24167 0.30748 1.17439 0.81406 0.73997 0.41781 0.81862 0.85679 0.87829 -0.03941 -0.01644 0.03785 1.17423 0.81421 0.72691 0.69341 0.89259 0.90220 0.92636 0.18489 0.19644 0.23087 1.17422 0.81425 0.72686 0.68703 0.92470 0.91368 0.88635 0.23873 0.22300 0.16385 1.17423 0.81425 0.72623 0.68261 0.92503 0.91133 0.88764 0.25076 0.21106 0.16435 1.17422 0.81421 0.73223 0.61038 0.83172 0.88104 0.96504 0.00336 0.12594 0.22108 1.17434 0.81417 0.74621 0.60040 0.80812 0.84505 0.96171 0.07254 0.12841 0.21567 0.51474 0.25807 0.51229 0.25102 0.51456 0.27761 0.51544 0.28129 0.51706 0.25942 0.51175 0.24704 0.51430 0.27189 0.51498 0.27594 0.51445 0.26620 0.51613 0.25370 0.51992 0.24207 0.52281 0.26984 0.52517 0.30271 0.52218 0.27101 0.49998 0.15270 -0.0082 1.1332 0.9907 1.5052 -46.3285 -53.3643 -51.6151 6.9581 0.2858 2.2203 4.1075 -2.9283 -1.1791 6.9581 0.2858 2.2203 46.2931 1.3059 -1.7953 2.5416 24.3309 -1.2575 4.0859 3.8135 1.6550 -0.0284 -1072.7674 -262.5578 -244.5753 89.7066 4.4543 -8.2743 2.2813 0.7533 0.4201 -271.9480 -265.9735 -82.6842 -0.8108 0.2485 -4.0791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721387 0.000000 4.960293 1.498973 0.000000 6.155647 2.436500 1.548593 0.000000 5.284759 2.488644 1.549542 2.523872 0.000000 5.393082 2.545876 1.559105 2.538685 2.543277 0.000000 2.409781 1.479591 2.560162 3.835676 3.112029 3.094001 0.000000 1.473729 2.457885 3.851376 4.864124 4.339182 4.562524 1.533264 0.000000 4.028854 1.031068 2.088459 2.530734 3.377594 2.859410 2.083014 2.720968 0.000000 6.248606 2.668303 2.190820 1.104298 2.754552 3.505603 4.099242 4.868545 2.810321 0.000000 7.092847 3.416630 2.198686 1.104692 2.787529 2.776044 4.715885 5.864779 3.578898 1.796346 0.000000 6.309918 2.696661 2.203350 1.108054 3.501116 2.801299 4.089469 5.000528 2.345885 1.791995 1.787042 0.000000 4.831586 2.837518 2.215327 3.505287 1.105255 2.778223 2.903040 4.166691 3.815310 3.797078 3.789205 4.378485 0.000000 5.310193 2.673310 2.187467 2.790917 1.104083 3.505470 3.362796 4.268564 3.561047 2.564410 3.184690 3.798809 1.791463 0.000000 6.355699 3.446940 2.191935 2.733503 1.105292 2.816538 4.152886 5.432968 4.222100 3.051025 2.537106 3.768839 1.781875 1.796878 0.000000 5.593425 2.818989 2.208687 2.774688 3.513367 1.106980 3.421814 4.738754 2.725202 3.798015 3.099811 2.579103 3.815283 4.363355 3.816046 0.000000 6.420053 3.500493 2.210948 2.809632 2.781955 1.106095 4.118309 5.607275 3.839147 3.816818 2.591751 3.186541 3.083442 3.814198 2.602347 1.790729 0.000000 4.869642 2.827043 2.212466 3.511449 2.817521 1.105489 2.807507 4.318185 3.284592 4.368289 3.805634 3.810562 2.599887 3.809064 3.218898 1.791265 1.786314 0.000000 2.658469 2.116727 2.743417 4.169736 2.713227 3.291529 1.103581 2.150853 2.983463 4.388335 4.904877 4.666678 2.180755 2.960267 3.742413 3.913856 4.151406 2.829427 0.000000 2.562738 2.191438 3.002070 4.311954 3.742585 2.961693 1.114765 2.159900 2.491462 4.796682 5.109973 4.399246 3.425510 4.230454 4.662573 3.092933 4.014832 2.446385 1.784626 0.000000 2.137826 2.692223 4.172814 4.937897 4.965604 4.831647 2.182336 1.113532 2.516079 4.947422 6.000214 4.834699 4.965146 4.909806 6.023254 4.761240 5.915340 4.735639 3.080456 2.553227 0.000000 2.148858 2.715207 4.048986 4.917595 4.274649 5.059760 2.169788 1.108961 3.111989 4.682896 5.916338 5.192961 4.188631 3.925615 5.372810 5.363591 6.026922 4.925155 2.458906 3.078527 1.802386 0.000000 0.989603 4.465221 5.790607 6.887146 6.098689 6.320535 3.283419 2.030033 4.687296 6.873666 7.868683 7.006124 5.686657 6.000133 7.188249 6.479843 7.359027 5.843155 3.543659 3.502549 2.435461 2.405191 0.000000 3.8586174 0.8721428 0.8583280 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 2985 LenP2D= 10649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.825893735948 -366.895459546135 -0.069565810187 -367.078085963068 -0.182626416933 -367.082350204787 -0.004264241719 -367.084416391610 -0.002066186823 -367.084446956762 -0.000030565152 -367.084449628740 -0.000002671978 -367.084269633786 0.000179994954 -367.084270066339 -0.000000432553 -367.084270060501 0.000000005838 -367.084270086677 -0.000000026176 -367.084270087331 -0.000000000654 -367.084270087454 -0.000000000123 -367.084270087459 -0.000000000004 -367.084270087459 0.000000000000 -367.084270087 15 3.657903236225e+02 -1.686106456407e+03 5.380125166923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19671757. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23827222e-03 4.45836925e-01 3.89759703e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012695159 -0.030267963 0.000351697 0.005903521 0.005212541 -0.014786203 -0.006940070 -0.001411849 -0.001455034 -0.002891384 0.001727448 -0.001968538 -0.011198729 -0.004960768 -0.007516834 -0.016264518 -0.011433530 0.007040666 0.028234287 0.004794765 0.000221277 -0.010166149 0.013659672 -0.002690561 -0.000140900 0.008281967 0.007524019 0.002628525 0.002923010 -0.004362949 -0.004852528 -0.003619568 0.000689793 0.000801142 0.004022813 0.006299577 0.004655388 -0.003140193 0.001036213 0.002886664 0.004704641 -0.002232008 -0.006381056 -0.001639736 0.000445287 0.002003452 0.004248762 0.005204086 -0.006312917 -0.002791300 0.001361295 0.004994886 -0.002662754 -0.001016080 -0.004468915 -0.000225511 -0.004883086 0.001620598 -0.009370591 0.008081375 -0.005933561 0.010566102 0.009532110 -0.007438147 0.009511440 -0.006685642 0.016565254 0.001870603 -0.000190460 0.030267963 0.008162134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -367.097861647176 -367.097871793261 -0.000010146085 -367.097871694660 0.000000098601 -367.097871873985 -0.000000179324 -367.097871875733 -0.000000001749 -367.097871876296 -0.000000000563 -367.097871876314 -0.000000000018 -367.097871876316 -0.000000000002 -367.097871876 8 3.651764204042e+02 -1.667307383004e+03 5.290566996369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19669456. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 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 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 -18.753408 -13.971186 -9.936311 -9.933992 -9.908234 -9.878495 -9.876327 -9.874413 -0.918058 -0.816477 -0.707713 -0.640667 -0.612734 -0.610352 -0.538015 -0.491035 -0.452145 -0.424346 -0.401785 -0.394209 -0.386166 -0.363623 -0.348929 -0.337777 -0.325753 -0.315874 -0.310358 -0.299191 -0.284794 -0.278654 -0.271090 -0.212320 -0.161443 0.037112 0.069859 0.093171 0.112680 0.118266 0.122013 0.123337 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1.062244 1.072087 1.173315 1.580379 1.122583 1.033865 0.877514 1.220412 1.172996 1.260938 1.263051 1.285211 1.248604 1.452092 1.502365 1.572624 1.686794 1.273333 1.273858 1.236837 1.101104 1.339710 1.936326 1.966364 2.250219 1.820801 1.315390 2.652900 2.435072 2.103942 2.128760 2.321480 2.072455 2.102772 2.102428 2.341869 2.260101 2.604623 2.520662 2.511997 3.148481 2.998336 3.157267 3.069093 3.142954 2.987200 2.787422 2.572641 2.616227 2.558467 2.702479 2.613045 2.569665 2.672188 2.663830 2.731790 2.640248 2.638077 3.025423 2.906817 2.679622 3.864497 4.491727 57.412151 57.409310 57.386283 57.394391 57.396842 57.375066 80.072081 105.852993 3.651764204042D+02 PT692.200S 2017-06-13T11:23:28.000+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 O N C C C C C C H H H H H H H H H H H H H H H -0.440846 -0.292787 0.318064 -0.742126 -0.752681 -0.747480 -0.359222 -0.366628 0.227197 0.236692 0.207826 0.203272 0.223523 0.241209 0.213807 0.209071 0.219348 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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 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 -18.75341 -13.97119 -9.93631 -9.93399 -9.90823 -9.87849 -9.87633 -9.87441 -0.91806 -0.81648 -0.70771 -0.64067 -0.61273 -0.61035 -0.53802 -0.49104 -0.45215 -0.42435 -0.40178 -0.39421 -0.38617 -0.36362 -0.34893 -0.33778 -0.32575 -0.31587 -0.31036 -0.29919 -0.28479 -0.27865 -0.27109 -0.21232 -0.16144 0.03711 0.06986 0.09317 0.11268 0.11827 0.12201 0.12334 0.13186 0.13957 0.14928 0.16447 0.16652 0.17249 0.18193 0.19406 0.19949 0.20720 0.20968 0.21262 0.22190 0.23556 0.25659 0.27795 0.28689 0.29478 0.30280 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85950 0.94498 0.91758 0.95895 1.13226 1.34069 0.20685 0.43572 0.53182 1.15938 0.83099 0.82935 0.79038 0.89162 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0.199860 0.209335 0.230388 0.205822 0.203995 0.210222 0.226160 0.225682 0.205632 0.175567 0.208856 0.345126 0.00000 -9.29375081e-02 5.32613113e-01 1.22788066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2362 1.3538 0.3121 1.4092 -47.3030 -52.3194 -51.9926 6.7933 -2.1881 1.8234 3.2353 -1.7811 -1.4542 6.7933 -2.1881 1.8234 40.0966 4.3136 -4.5113 3.7491 25.0383 -12.5200 3.4522 4.8095 0.1413 -0.4606 -1149.9956 -277.7857 -251.1552 82.0109 -34.8434 -26.0253 7.2256 0.1232 3.2857 -284.0452 -282.5249 -86.2450 0.5836 2.3134 -11.4657 0 -367.0978719 4.28E-9 1.992E-5 2.4053699,-1.3241988,-1.0811711,5.0506476,-1.6267649,1.3556718 C01 [X(C6H15N1O1)] -0.0929375 0.5326131 0.1227881 @ 0.000020980 -0.000018899 -0.000042789 -0.000029427 0.000047428 -0.000031780 -0.000020362 -0.000054831 0.000045659 0.000009010 0.000026106 0.000001860 -0.000019285 0.000029594 0.000002874 0.000007020 0.000050253 -0.000018072 0.000053470 -0.000057550 0.000032994 -0.000018014 0.000016636 0.000000888 0.000012153 0.000003640 0.000007333 -0.000003385 -0.000002574 0.000005068 -0.000001038 0.000002347 0.000005219 0.000007019 -0.000002434 0.000003758 0.000001971 -0.000003436 -0.000003781 0.000003583 -0.000003928 0.000003734 -0.000002753 -0.000003928 -0.000000992 -0.000001137 -0.000010483 0.000003039 0.000003547 -0.000000177 -0.000002219 -0.000006425 -0.000001982 0.000003483 -0.000005940 0.000004844 -0.000006537 -0.000009614 0.000015324 -0.000017464 0.000000816 -0.000008190 -0.000009762 -0.000003116 -0.000017887 -0.000001305 0.000000929 -0.000009871 0.000018792 102.0703 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078361 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4054.inp" -scrdir="/scratch/" chk=000078361-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 000078361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000050 0.055571 0.018842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.898755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.9763816950 110 252 110 33 33 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 23 23 23 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 0 102.0703 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721387 0.000000 4.960294 1.498974 0.000000 6.155647 2.436500 1.548593 0.000000 5.284759 2.488644 1.549542 2.523871 0.000000 5.393082 2.545876 1.559105 2.538686 2.543277 0.000000 2.409781 1.479591 2.560162 3.835676 3.112029 3.094001 0.000000 1.473729 2.457884 3.851376 4.864123 4.339182 4.562524 1.533264 0.000000 4.028854 1.031068 2.088459 2.530734 3.377594 2.859410 2.083014 2.720967 0.000000 6.248605 2.668302 2.190820 1.104298 2.754551 3.505603 4.099241 4.868544 2.810320 0.000000 7.092848 3.416630 2.198686 1.104692 2.787529 2.776044 4.715885 5.864779 3.578898 1.796346 0.000000 6.309917 2.696661 2.203349 1.108054 3.501116 2.801299 4.089468 5.000527 2.345885 1.791995 1.787042 0.000000 4.831586 2.837519 2.215327 3.505287 1.105256 2.778223 2.903041 4.166691 3.815310 3.797078 3.789206 4.378485 0.000000 5.310193 2.673310 2.187467 2.790917 1.104082 3.505470 3.362795 4.268564 3.561046 2.564410 3.184690 3.798808 1.791463 0.000000 6.355699 3.446939 2.191934 2.733502 1.105291 2.816538 4.152886 5.432968 4.222099 3.051024 2.537105 3.768838 1.781875 1.796878 0.000000 5.593425 2.818989 2.208686 2.774688 3.513366 1.106979 3.421814 4.738754 2.725202 3.798015 3.099812 2.579102 3.815283 4.363354 3.816046 0.000000 6.420054 3.500493 2.210948 2.809633 2.781955 1.106095 4.118309 5.607275 3.839147 3.816818 2.591752 3.186541 3.083442 3.814198 2.602347 1.790729 0.000000 4.869643 2.827044 2.212466 3.511450 2.817521 1.105489 2.807508 4.318186 3.284592 4.368289 3.805635 3.810562 2.599888 3.809064 3.218898 1.791264 1.786313 0.000000 2.658469 2.116727 2.743417 4.169736 2.713227 3.291529 1.103581 2.150853 2.983462 4.388335 4.904877 4.666677 2.180755 2.960266 3.742413 3.913855 4.151406 2.829427 0.000000 2.562737 2.191439 3.002071 4.311954 3.742585 2.961694 1.114765 2.159900 2.491461 4.796682 5.109974 4.399246 3.425511 4.230453 4.662573 3.092934 4.014833 2.446386 1.784625 0.000000 2.137826 2.692223 4.172814 4.937896 4.965603 4.831647 2.182335 1.113532 2.516079 4.947421 6.000214 4.834698 4.965146 4.909805 6.023253 4.761240 5.915340 4.735640 3.080456 2.553226 0.000000 2.148858 2.715206 4.048986 4.917594 4.274649 5.059761 2.169788 1.108962 3.111989 4.682895 5.916338 5.192960 4.188631 3.925615 5.372810 5.363591 6.026922 4.925155 2.458906 3.078527 1.802386 0.000000 0.989603 4.465220 5.790607 6.887146 6.098689 6.320535 3.283419 2.030033 4.687296 6.873665 7.868684 7.006123 5.686657 6.000133 7.188248 6.479843 7.359028 5.843156 3.543659 3.502549 2.435462 2.405191 0.000000 C6H15NO 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 0 102.0703 AuxInfo=1/0/N:4,5,6,7,8,3,2,1/E:(1,2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s1s7;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.8586169 0.8721428 0.8583280 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= 3081 NPrTT= 15091 LenC2= 2985 LenP2D= 10649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -366.852921925959 -366.916906130408 -0.063984204449 -367.090067425578 -0.173161295171 -367.095258740981 -0.005191315403 -367.097843781041 -0.002585040060 -367.097880714642 -0.000036933601 -367.097884005549 -0.000003290907 -367.097861420518 0.000022585031 -367.097861530153 -0.000000109636 -367.097861535722 -0.000000005568 -367.097861553681 -0.000000017959 -367.097861554037 -0.000000000356 -367.097861554067 -0.000000000030 -367.097861554072 -0.000000000005 -367.097861554 14 3.651765381489e+02 -1.667307581950e+03 5.290568005520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19669644. IVT= 56404 IEndB= 56404 NGot= 939524096 MDV= 920829128 LenX= 920829128 LenY= 920816587 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= 6105 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19670946. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.53D-15 1.39D-09 XBig12= 6.96D+01 2.19D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.53D-15 1.39D-09 XBig12= 5.37D+00 4.08D-01. 69 vectors produced by pass 2 Test12= 3.53D-15 1.39D-09 XBig12= 5.95D-03 9.67D-03. 69 vectors produced by pass 3 Test12= 3.53D-15 1.39D-09 XBig12= 7.93D-07 1.04D-04. 26 vectors produced by pass 4 Test12= 3.53D-15 1.39D-09 XBig12= 2.22D-11 4.90D-07. 2 vectors produced by pass 5 Test12= 3.53D-15 1.39D-09 XBig12= 5.80D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 304 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.341 -0.387 71.574 -0.395 -0.668 68.504 126.274 0.565 114.324 0.140 -2.588 106.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT549.700S 2017-06-13T11:25:51.000+02:00 -18.75341 -13.97118 -9.93631 -9.93399 -9.90823 -9.87849 -9.87633 -9.87441 -0.91806 -0.81648 -0.70771 -0.64066 -0.61274 -0.61035 -0.53801 -0.49104 -0.45214 -0.42434 -0.40178 -0.39421 -0.38616 -0.36362 -0.34893 -0.33778 -0.32576 -0.31587 -0.31036 -0.29919 -0.28479 -0.27866 -0.27109 -0.21232 -0.16143 0.03711 0.06986 0.09318 0.11268 0.11827 0.12201 0.12334 0.13186 0.13957 0.14929 0.16448 0.16653 0.17250 0.18193 0.19405 0.19950 0.20720 0.20969 0.21262 0.22189 0.23556 0.25659 0.27795 0.28690 0.29478 0.30281 0.30786 0.32572 0.35351 0.36984 0.37494 0.38345 0.38816 0.41395 0.43558 0.44670 0.47760 0.50955 0.51794 0.58693 0.63696 0.66346 0.70759 0.75796 0.77994 0.82454 0.86898 0.89823 0.92080 0.95302 0.95631 0.98397 0.99931 1.02799 1.06236 1.06766 1.07847 1.09083 1.12524 1.13868 1.15304 1.18781 1.22139 1.27258 1.27743 1.29053 1.30848 1.51986 1.65012 22.48358 22.54282 22.62911 22.64150 22.65101 22.66018 31.52985 41.47981 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 O N C C C C C C H H H H H H H H H H H H H H H -0.460713 -0.334352 0.279578 -0.723140 -0.697785 -0.702447 -0.353109 -0.331499 0.236128 0.233555 0.207217 0.199835 0.209337 0.230376 0.205791 0.203994 0.210205 0.226202 0.225677 0.205629 0.175549 0.208844 0.345126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.115586 -0.098224 0.279578 -0.082532 -0.052281 -0.062046 0.078197 0.052894 0.00000 7.16767191e-02 5.13594844e-01 -1.96442707e-01 9.23409872e+01 -3.87052586e-01 7.15741249e+01 -3.94997578e-01 -6.67864578e-01 6.85044950e+01 -19.8735 -11.4426 -0.0007 0.0005 0.0007 9.1076 44.2085 62.0439 110.4826 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 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 43.1379 61.9299 110.4701 154.3292 202.9027 246.8864 252.5492 255.7975 284.2474 299.1481 331.5626 371.8928 435.1663 467.5227 502.7601 655.5743 742.5813 825.8119 890.9831 905.8493 923.2954 938.8725 982.2836 1005.2656 1014.1250 1032.7929 1093.3792 1116.9196 1171.1465 1206.0907 1214.4819 1240.9847 1266.5009 1279.1002 1337.3001 1367.2265 1371.9782 1393.8406 1410.3170 1446.8391 1456.7798 1461.3961 1465.2397 1475.9224 1478.3874 1486.7221 1488.5120 1498.4829 2909.3089 2929.0359 2966.6975 2971.5751 2982.8055 3004.4127 3060.1009 3061.8211 3067.5304 3069.5497 3077.2896 3087.3654 3093.5979 3412.1377 3575.3055 1.8246 3.4085 3.2539 1.6918 1.3173 1.0459 1.0873 1.0939 2.7005 3.1465 2.3207 2.5525 2.2177 2.5866 2.9134 1.5470 3.1680 1.1459 1.8618 2.0212 1.5841 1.2157 5.6041 1.8495 1.3953 1.6215 1.7288 2.6918 1.1969 1.5521 2.0227 2.7065 2.1950 1.2075 1.3172 1.2072 1.2382 1.2148 1.4774 1.1240 1.0882 1.0498 1.0522 1.0691 1.0594 1.1072 1.0860 1.0695 1.0705 1.0614 1.0353 1.0366 1.0356 1.0982 1.0983 1.0933 1.0970 1.0994 1.0979 1.1005 1.0997 1.0735 1.0665 0.0020 0.0077 0.0234 0.0237 0.0320 0.0376 0.0409 0.0422 0.1286 0.1659 0.1503 0.2080 0.2474 0.3331 0.4339 0.3917 1.0292 0.4604 0.8708 0.9772 0.7956 0.6314 3.1859 1.1012 0.8455 1.0191 1.2177 1.9785 0.9672 1.3303 1.7578 2.4558 2.0744 1.1640 1.3879 1.3296 1.3733 1.3906 1.7313 1.3863 1.3606 1.3209 1.3309 1.3721 1.3642 1.4419 1.4177 1.4149 5.3386 5.3649 5.3688 5.3930 5.4289 5.8405 6.0597 6.0386 6.0818 6.1032 6.1257 6.1807 6.2009 7.3638 8.0326 4.7009 0.7156 6.9699 6.7352 4.1515 0.3297 45.2561 114.8354 4.3920 2.6383 0.7351 5.8868 8.2508 1.5597 14.8207 100.7051 2.7321 0.5452 0.3677 6.5797 0.8172 0.1294 78.8819 27.4298 1.9030 5.2133 2.9061 23.7101 12.6516 49.7122 46.5881 31.6592 24.0306 3.3333 1.8821 30.4129 27.8777 18.2992 0.8241 14.4293 4.5792 0.3312 1.5583 1.7816 9.1485 7.2717 3.4887 17.0441 63.0723 70.8918 29.9671 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