Gaussian 09 GINC-KIMIK2069 CBGUSER 000138363 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,10,7,9,6,8,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s6;s5;s7s9;s1;s6;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23405.inp" -scrdir="/scratch/" chk=000138363.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 000138363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 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 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 11 11 11 5 11 4 8 13 4 5 6 7 9 8 12 10 14 15 10 16 17 18 19 20 1.3694 1.423 1.3768 1.3691 1.0106 1.3965 1.4091 1.423 1.3992 1.3995 1.376 1.0815 1.3978 1.0848 1.0809 1.3936 1.0874 1.087 1.0946 1.0948 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 8 4 4 5 2 2 3 1 1 3 3 3 8 4 4 10 2 2 6 5 5 10 7 7 9 1 1 1 18 18 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 8 13 13 5 6 6 3 7 7 3 9 9 8 12 12 10 14 14 6 15 15 10 16 16 9 17 17 18 19 20 19 20 20 116.7622 110.1767 124.8644 124.9589 118.7705 107.0654 134.1641 107.1154 130.2165 122.668 121.419 119.3908 119.1902 107.7183 126.9246 125.3572 117.5559 121.4719 120.9722 107.9241 120.6209 131.455 120.7879 119.9251 119.287 121.0275 119.4113 119.5612 110.6941 110.5642 108.3156 110.0389 108.5743 108.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 8 8 13 13 4 4 13 13 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 12 12 4 4 14 14 5 5 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 5 5 11 11 11 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 3 9 18 19 20 3 7 3 7 6 15 6 15 2 7 2 7 1 9 1 9 8 12 8 12 10 14 10 14 10 16 10 16 2 15 2 15 9 17 9 17 7 17 7 17 -89.9988 90.0697 60.6096 -61.5945 179.5381 0.006 -179.9806 179.993 0.0064 -0.0025 179.9903 -179.9895 0.0034 -179.9937 -0.0058 -0.007 179.9809 -179.9479 -0.0162 0.0699 -179.9985 0.0056 -179.9862 179.9893 -0.0025 -179.9847 -0.0138 0.0304 -179.9987 179.9461 0.0049 0.013 -179.9282 -0.0019 -179.9937 179.99 -0.0018 -0.0336 179.9701 179.9954 -0.001 0.0126 -179.9911 179.9542 -0.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3442 LenP2D= 12487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.41D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00426 0.01276 0.01849 0.01909 0.02010 0.02042 0.02078 0.02107 0.02115 0.02135 0.02146 0.02177 0.02283 0.02411 0.03795 0.08875 0.10680 0.13157 0.14385 0.15780 0.15948 0.15982 0.15991 0.15999 0.16025 0.16152 0.18766 0.21819 0.22238 0.22770 0.23784 0.24224 0.27817 0.32871 0.33953 0.34322 0.34679 0.35003 0.35184 0.35405 0.35679 0.35836 0.36417 0.38268 0.41813 0.42533 0.43930 0.44763 0.45882 0.46178 0.46555 0.47407 0.49169 0.49884 RFO step: Lambda=-2.76997232D-07. 1 2 3 0.00159111 0.00000196 0.00000000 0.00000134 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67678 2.78521 2.64822 2.64898 1.92237 2.72244 2.69452 2.73906 2.67261 2.65810 2.63324 2.05565 2.66194 2.06971 2.05685 2.69310 2.06810 2.07030 2.08940 2.09312 2.08041 2.01735 1.91069 2.18272 2.18951 2.05906 1.87132 2.35246 1.86608 2.26924 2.14748 2.13219 2.06280 2.08673 1.87128 2.22011 2.19108 2.04370 2.12649 2.11296 1.90532 2.11364 2.26419 2.10990 2.06681 2.10647 2.11923 2.08642 2.07751 1.95562 1.92702 1.84237 1.90374 1.91751 1.91688 -1.11708 2.08306 0.97214 -1.15364 3.05887 -0.01187 3.09990 -3.12995 -0.01818 0.00795 -3.12615 3.12592 -0.00818 3.12867 0.01432 0.01123 -3.10312 -3.10529 -0.02303 0.00379 3.08605 -0.00654 3.09586 -3.11808 -0.01567 -3.10223 0.02972 0.00532 3.13727 3.09736 -0.04200 0.01275 -3.12661 -0.00068 3.13257 -3.10392 0.02934 -0.01644 3.13299 3.13472 0.00096 0.00776 3.14156 -3.13611 -0.00232 -0.00002 -0.00010 0.00001 -0.00003 0.00003 0.00006 0.00003 0.00001 -0.00006 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00002 0.00001 0.00014 -0.00002 0.00000 0.00001 -0.00005 -0.00005 0.00009 0.00002 -0.00004 0.00002 0.00013 -0.00013 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00004 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00024 -0.00003 0.00008 0.00011 0.00004 -0.00009 0.00009 -0.00004 0.00001 -0.00010 -0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 0.00031 -0.00012 0.00005 0.00005 0.00019 0.00006 -0.00026 0.00004 0.00008 -0.00012 0.00010 0.00003 -0.00014 -0.00004 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00006 -0.00013 0.00006 0.00000 0.00006 -0.00007 0.00008 -0.00010 0.00002 0.00013 -0.00003 0.00005 0.00006 -0.00009 -0.00013 -0.00183 -0.00159 -0.00025 -0.00040 -0.00026 0.00024 -0.00020 0.00069 0.00024 -0.00028 0.00023 -0.00073 -0.00022 -0.00028 0.00012 -0.00011 0.00029 -0.00001 -0.00025 -0.00023 -0.00047 -0.00005 -0.00046 0.00015 -0.00026 0.00042 0.00039 -0.00008 -0.00012 0.00013 -0.00036 0.00035 -0.00014 0.00020 -0.00037 0.00060 0.00002 0.00018 0.00006 0.00021 0.00009 -0.00032 -0.00020 0.00018 0.00030 0.00018 -0.00032 -0.00006 -0.00013 0.00001 0.00026 -0.00014 0.00003 -0.00009 0.00005 0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00007 0.00003 0.00000 0.00012 0.00008 -0.00004 -0.00015 0.00007 -0.00005 0.00001 -0.00032 -0.00013 0.00044 -0.00001 -0.00016 0.00018 -0.00015 -0.00009 0.00021 0.00006 -0.00003 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00022 -0.00023 0.00002 -0.00013 0.00011 -0.00010 0.00017 -0.00007 -0.00003 0.00016 -0.00015 -0.00019 0.00008 0.00014 -0.00182 -0.00126 0.00165 0.00180 0.00164 0.00017 0.00085 -0.00134 -0.00066 -0.00081 -0.00039 0.00071 0.00112 0.00028 -0.00033 0.00050 -0.00011 0.00069 0.00012 0.00038 -0.00019 -0.00099 0.00004 -0.00070 0.00033 -0.00051 -0.00068 0.00026 0.00009 -0.00041 -0.00018 0.00015 0.00038 0.00110 0.00065 0.00010 -0.00036 0.00001 -0.00008 0.00018 0.00009 -0.00022 -0.00012 -0.00045 -0.00035 -0.00006 -0.00035 0.00003 -0.00002 0.00005 0.00017 -0.00005 -0.00001 -0.00008 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00005 0.00001 0.00012 0.00009 0.00002 0.00015 -0.00005 0.00001 0.00006 -0.00013 -0.00007 0.00018 0.00003 -0.00008 0.00006 -0.00005 -0.00005 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00006 0.00009 -0.00017 0.00003 -0.00007 0.00004 -0.00002 0.00007 -0.00005 0.00010 0.00014 -0.00010 -0.00013 -0.00001 0.00000 -0.00365 -0.00285 0.00140 0.00140 0.00138 0.00040 0.00064 -0.00065 -0.00041 -0.00109 -0.00016 -0.00002 0.00090 0.00000 -0.00021 0.00039 0.00018 0.00068 -0.00013 0.00015 -0.00066 -0.00104 -0.00042 -0.00055 0.00007 -0.00009 -0.00029 0.00018 -0.00002 -0.00028 -0.00054 0.00050 0.00024 0.00130 0.00027 0.00070 -0.00033 0.00019 -0.00003 0.00039 0.00017 -0.00054 -0.00032 -0.00027 -0.00005 2.67672 2.78486 2.64824 2.64896 1.92242 2.72261 2.69447 2.73905 2.67252 2.65805 2.63324 2.05566 2.66194 2.06972 2.05686 2.69303 2.06814 2.07031 2.08952 2.09322 2.08043 2.01751 1.91065 2.18273 2.18957 2.05893 1.87125 2.35264 1.86611 2.26916 2.14754 2.13213 2.06274 2.08680 1.87130 2.22012 2.19107 2.04369 2.12645 2.11301 1.90539 2.11374 2.26402 2.10993 2.06674 2.10651 2.11921 2.08649 2.07746 1.95572 1.92715 1.84227 1.90360 1.91750 1.91688 -1.12073 2.08021 0.97355 -1.15224 3.06026 -0.01146 3.10054 -3.13060 -0.01860 0.00686 -3.12631 3.12590 -0.00728 3.12867 0.01411 0.01162 -3.10294 -3.10461 -0.02317 0.00394 3.08539 -0.00758 3.09544 -3.11863 -0.01560 -3.10232 0.02943 0.00550 3.13725 3.09708 -0.04254 0.01325 -3.12637 0.00062 3.13285 -3.10322 0.02900 -0.01625 3.13297 3.13511 0.00114 0.00723 3.14123 -3.13639 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000035 0.005571 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.347912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 11 11 11 5 11 4 8 13 4 5 6 7 9 8 12 10 14 15 10 16 17 18 19 20 1.4165 1.4739 1.4014 1.4018 1.0173 1.4407 1.4259 1.4494 1.4143 1.4066 1.3935 1.0878 1.4086 1.0952 1.0884 1.4251 1.0944 1.0956 1.1057 1.1076 1.1009 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 5 4 4 8 4 4 5 2 2 3 1 1 3 3 3 8 4 4 10 2 2 6 5 5 10 7 7 9 1 1 1 18 18 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 8 13 13 5 6 6 3 7 7 3 9 9 8 12 12 10 14 14 6 15 15 10 16 16 9 17 17 18 19 20 19 20 20 115.5858 109.4746 125.0609 125.4495 117.9752 107.2189 134.7861 106.9184 130.0177 123.0417 122.1653 118.1895 119.5608 107.2165 127.2028 125.5395 117.0951 121.8389 121.0636 109.167 121.1028 129.7285 120.8886 118.4194 120.6918 121.423 119.5431 119.0325 112.0488 110.4099 105.56 109.076 109.8652 109.829 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 11 11 5 5 5 8 8 13 13 4 4 13 13 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 1 1 3 3 3 3 12 12 4 4 14 14 5 5 16 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 5 5 11 11 11 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 3 9 18 19 20 3 7 3 7 6 15 6 15 2 7 2 7 1 9 1 9 8 12 8 12 10 14 10 14 10 16 10 16 2 15 2 15 9 17 9 17 7 17 7 -64.004 119.3508 55.6998 -66.0987 175.2606 -0.6798 177.6112 -179.3329 -1.0418 0.4554 -179.1154 179.102 -0.4688 179.2593 0.8206 0.6433 -177.7955 -177.9203 -1.3197 0.2171 176.8177 -0.3749 177.38 -178.6528 -0.8979 -177.7447 1.7029 0.3048 179.7524 177.4656 -2.4064 0.7303 -179.1417 -0.039 179.4832 -177.8414 1.6808 -0.9419 179.5073 179.606 0.0552 0.4448 179.9978 -179.6861 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,10,7,9,6,8,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s6;s5;s7s9;s1;s6;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.651919 0.000000 2.423397 2.231002 0.000000 3.679370 1.376804 1.396464 0.000000 1.369405 3.557746 1.409150 2.414550 0.000000 3.117964 2.219708 1.423028 2.267480 2.608621 0.000000 4.199595 2.518113 2.452972 1.399165 2.830501 3.611619 0.000000 4.412472 1.369075 2.260541 2.251724 3.655406 1.375952 3.621427 0.000000 2.390612 4.121488 2.422398 2.763831 1.399518 3.812489 2.429889 4.612652 0.000000 3.670102 3.722881 2.800314 2.391889 2.428483 4.194009 1.397827 4.597209 1.393628 0.000000 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-0.00693 0.01937 -0.04350 -0.00858 -0.00170 -0.00472 0.00892 0.19709 -0.02843 -0.09729 0.00463 0.00750 -0.07557 -0.06188 -0.12019 -0.11010 0.02884 0.00466 -0.00096 -0.00222 -0.01082 0.00510 -0.00817 -0.00295 0.01212 0.00137 -0.02001 -0.01057 0.03234 0.04307 0.00911 -0.01214 -0.03909 0.01396 0.13912 -0.01830 0.01310 -0.01222 0.04052 0.04397 -0.04685 -0.02310 0.01275 -0.04511 -0.01021 0.01249 0.03717 -0.03518 0.00249 -0.03015 0.03088 0.01798 0.00868 -0.00952 -0.02292 0.03418 -0.00878 -0.00581 0.05412 0.05333 0.07329 -0.08502 -0.07699 0.00809 0.02378 -0.04081 0.06267 0.00816 0.02043 0.00780 0.02401 -0.00398 0.07096 0.02677 -0.16640 -0.01646 0.26375 -0.02664 0.19437 -0.02874 0.09872 0.42539 0.05762 -0.11767 0.17821 0.18335 0.82922 -0.06082 -0.64358 -0.05135 0.30868 0.31219 -0.74420 -0.08915 0.10200 0.03914 -0.00406 0.00396 0.01038 -0.00503 0.02023 -0.00039 -0.00093 -0.00027 -0.00080 0.00272 -0.00185 -0.00098 0.00073 -0.00052 -0.00005 0.00065 0.00295 0.00081 -0.00017 0.00066 0.00035 -0.00001 0.00023 0.00022 -0.00649 -0.00310 -0.00318 0.00053 -0.00076 0.00204 0.01897 0.01876 -0.00257 0.01652 -0.03108 -0.01133 0.00095 0.00306 0.00086 0.09869 -0.01644 -0.06199 0.00651 0.01145 -0.06945 -0.05631 -0.10793 -0.11781 0.02443 0.00139 0.00623 0.00270 -0.02055 0.00272 -0.07330 0.02997 0.29507 0.25203 0.02079 -0.38250 0.23718 0.67044 0.43785 -0.33645 -0.62811 0.19795 1.94233 -0.40082 0.43142 0.07056 0.32784 0.18452 -0.22562 -0.11505 0.38207 -0.18780 -0.17342 0.07196 0.54077 -0.26017 0.29405 -0.07702 0.45893 -0.26103 0.36186 -0.00324 -0.11828 0.28319 -0.08408 0.10080 0.04024 0.19487 0.46171 -0.41468 -0.79652 0.29511 0.69632 -0.05028 0.25846 0.17964 0.28085 0.31834 0.00738 -0.15859 0.17144 -0.30776 0.25541 0.13757 -0.28860 -0.66803 -1.05085 0.26855 -0.13866 -1.23011 -0.32002 0.40063 -0.29367 -0.35096 -1.53330 0.44471 1.29957 -0.01440 -0.31159 -0.09559 0.70459 0.07849 -0.19086 -0.16405 -0.02594 0.34559 -0.05268 0.03194 -0.13409 -0.00930 0.01995 0.00796 0.00192 -0.01264 0.02223 0.00332 0.04214 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 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 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 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 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 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 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 1.13215 0.85961 0.93036 0.88566 1.14852 1.22678 1.11374 0.28937 0.35624 0.33433 1.15908 0.83115 0.83040 0.69571 1.00183 0.99462 1.15492 0.15070 0.10818 0.45093 1.17422 0.81390 0.75546 0.37384 0.92819 0.91528 0.83077 -0.06699 -0.10898 0.22732 1.17426 0.81390 0.76301 0.27970 0.83669 0.95374 0.84207 -0.01037 -0.09118 0.19548 1.17436 0.81390 0.76860 0.30302 0.84923 0.89063 0.82444 -0.03585 0.00587 0.18802 1.17425 0.81414 0.74256 0.51647 0.89717 0.93453 0.83417 0.04976 0.16645 0.26272 1.17428 0.81416 0.74508 0.51773 0.93249 0.91127 0.80965 0.14400 0.08829 0.25792 1.17434 0.81422 0.76143 0.43982 0.96054 0.82502 0.82959 0.13271 0.06749 0.24849 1.17431 0.81408 0.74937 0.52372 0.93866 0.91175 0.79869 0.17268 0.06317 0.26328 1.17437 0.81416 0.75456 0.49923 0.91223 0.94099 0.77485 -0.06324 0.11977 0.24664 1.17431 0.81432 0.74851 0.66876 0.92140 0.93965 0.79914 0.17220 0.18154 0.11181 0.51550 0.22163 0.49835 0.19634 0.51989 0.24902 0.51674 0.22630 0.51632 0.23952 0.52004 0.25452 0.51911 0.26223 0.51909 0.26396 0.51776 0.25124 2.2942 0.0298 -1.9667 3.0220 -48.4016 -57.9779 -69.4671 0.8842 2.5529 1.2023 10.2139 0.6377 -10.8516 0.8842 2.5529 1.2023 41.3620 4.8442 5.2415 2.0361 -2.7802 -14.1449 0.7707 -0.0851 -0.8902 -5.9081 -982.8947 -754.6503 -120.3741 2.0960 -3.4426 -12.7346 -10.8123 -8.9748 -1.8309 -288.8884 -234.7506 -175.4611 7.6548 -2.6070 1.3348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,7,9,6,8,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s6;s5;s7s9;s1;s6;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.769764 0.000000 2.487982 2.283502 0.000000 3.776397 1.401376 1.440655 0.000000 1.416490 3.618928 1.425880 2.456792 0.000000 3.205582 2.278010 1.449449 2.326515 2.654414 0.000000 4.296419 2.552042 2.509495 1.414282 2.881651 3.684675 0.000000 4.510340 1.401779 2.288718 2.288815 3.702035 1.393453 3.673981 0.000000 2.422271 4.176674 2.447577 2.796194 1.406605 3.864455 2.471528 4.661312 0.000000 3.739850 3.762703 2.841774 2.408159 2.463275 4.258212 1.408636 4.646506 1.425127 0.000000 1.473867 5.242422 3.118541 4.456128 2.445800 3.426316 5.149046 4.754031 3.507761 4.737914 0.000000 3.181497 3.325540 2.278357 3.383160 3.115094 1.087806 4.697142 2.210701 4.473413 5.107803 3.134688 0.000000 5.752694 1.017274 3.266845 2.153263 4.543686 3.255665 2.906025 2.157300 4.927939 4.268342 6.236129 4.267052 0.000000 5.391444 2.896851 3.505201 2.198644 3.976886 4.521209 1.095245 4.220120 3.467242 2.185396 6.218553 5.580962 2.862197 0.000000 5.454387 2.173941 3.358045 3.314730 4.754593 2.250600 4.653963 1.088440 5.748619 5.704123 5.569738 2.721975 2.556141 5.069564 0.000000 2.612692 5.268725 3.431271 3.890579 2.154408 4.785914 3.461387 5.694672 1.094390 2.195638 3.686998 5.253757 6.019490 4.370938 6.776826 0.000000 4.599934 4.695557 3.937041 3.408411 3.444384 5.351990 2.169415 5.683759 2.178679 1.095553 5.613844 6.199800 5.062362 2.514008 6.721715 2.515461 0.000000 2.149015 4.706622 2.861448 4.191990 2.731318 2.739224 5.132940 4.012795 3.989527 5.024244 1.105663 2.313179 5.691344 6.155454 4.710284 4.417343 6.002281 0.000000 2.130202 5.584471 3.558718 4.705111 2.783036 4.069882 5.203629 5.276911 3.518278 4.684073 1.107634 3.955007 6.522928 6.226479 6.127964 3.579394 5.448310 1.802732 0.000000 2.062713 6.201792 4.064681 5.453206 3.335624 4.224108 6.150488 5.594385 4.340914 5.660129 1.100905 3.712731 7.210167 7.234124 6.333061 4.338081 6.490204 1.806027 1.807241 0.000000 1.6127317 1.1308594 0.6887326 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3436 LenP2D= 12431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.90D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.505234412064 -477.557847392748 -0.052612980684 -477.655954481357 -0.098107088609 -477.671558421471 -0.015603940114 -477.680302622397 -0.008744200925 -477.681255560420 -0.000952938023 -477.681308893156 -0.000053332736 -477.681316289602 -0.000007396445 -477.681356585960 -0.000040296358 -477.681356526537 0.000000059423 -477.681356727862 -0.000000201325 -477.681356750814 -0.000000022952 -477.681356755718 -0.000000004904 -477.681356755858 -0.000000000140 -477.681356755870 -0.000000000013 -477.681356755879 -0.000000000008 -477.681356756 16 4.761253144336e+02 -2.274286269002e+03 7.400250538523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.02619788e-01 1.17049127e-02 -7.73757341e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012893324 -0.014987146 0.030128089 0.025252492 0.018634594 -0.004799043 -0.021057368 -0.012681813 0.003477707 0.009703292 0.023727183 -0.002543445 0.007332592 0.017140537 -0.005053435 -0.011394611 -0.026929363 0.002959149 0.005238911 0.008011588 -0.001565208 0.006528206 -0.016200710 0.000429263 -0.014373591 -0.006717387 0.001862424 0.012797011 0.014165071 -0.002187277 -0.007810343 -0.007446999 -0.011818805 -0.002928525 -0.003474643 0.001497194 0.005182037 0.003275950 -0.000743309 0.005250248 0.005241579 -0.001178442 0.001955823 -0.005202019 0.000359118 -0.005923830 -0.001039441 0.001287488 -0.000949329 0.005749916 -0.000215776 0.004788770 -0.004077509 -0.008159910 -0.003281614 0.005669705 -0.007806112 -0.003416848 -0.002859092 0.004070331 0.030128089 0.010464181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.691289524255 -477.691308159481 -0.000018635226 -477.691306731475 0.000001428006 -477.691308718034 -0.000001986559 -477.691308734983 -0.000000016949 -477.691308740245 -0.000000005262 -477.691308740547 -0.000000000302 -477.691308740572 -0.000000000025 -477.691308740583 -0.000000000012 -477.691308741 9 4.753318746961e+02 -2.256471747969e+03 7.316219572023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 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 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 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 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 1.13233 0.85942 0.94198 0.90866 1.14642 1.15278 1.12778 0.34379 0.31171 0.37074 1.15913 0.83116 0.82707 0.72355 0.99211 0.97709 1.15234 0.16036 0.12743 0.46084 1.17429 0.81398 0.75109 0.41767 0.90834 0.89857 0.82826 -0.07787 -0.09963 0.23700 1.17434 0.81396 0.76101 0.32877 0.82317 0.93496 0.83117 -0.01687 -0.10091 0.20455 1.17444 0.81392 0.76772 0.34417 0.81906 0.89330 0.81807 0.00746 -0.04183 0.19534 1.17430 0.81418 0.74308 0.52457 0.89274 0.91954 0.82880 0.04163 0.14653 0.27216 1.17431 0.81420 0.74469 0.52692 0.92700 0.90140 0.80812 0.14440 0.07553 0.26241 1.17439 0.81425 0.76019 0.46072 0.94391 0.81680 0.82385 0.12426 0.07077 0.25453 1.17435 0.81411 0.74855 0.54920 0.93221 0.89986 0.79358 0.14720 0.07173 0.26471 1.17441 0.81420 0.75438 0.51715 0.90022 0.93404 0.76815 -0.05717 0.12310 0.25193 1.17438 0.81433 0.74694 0.68794 0.95154 0.85496 0.81960 0.19043 0.14869 0.13190 0.51296 0.23595 0.49417 0.19979 0.51465 0.25732 0.51337 0.23237 0.51189 0.24368 0.51597 0.26268 0.51471 0.26201 0.51268 0.26634 0.51396 0.25455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.295616 -0.411079 0.148308 0.245825 0.208348 -0.357528 -0.378973 -0.243675 -0.395491 -0.180394 -0.520688 0.251088 0.306047 0.228030 0.254264 0.244432 0.221351 0.223275 0.220983 0.231494 0.00000 1.05654967e+00 -2.40457052e-01 -6.89764776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6855 -0.6112 -1.7532 3.2648 -50.9668 -56.1509 -69.8082 1.9228 2.3872 1.3540 8.0085 2.8244 -10.8329 1.9228 2.3872 1.3540 55.4133 -4.6412 8.6666 1.7817 -7.5501 -12.9479 1.7674 -3.3647 2.1527 -5.6227 -987.4236 -818.8283 -117.0941 -3.7839 8.6119 -20.3066 -25.1674 7.5418 -24.1734 -289.0526 -225.9721 -191.5685 2.4045 -1.5657 -2.3407 0 -477.6913087 7.962E-9 4.218E-5 5.9541323,2.0998424,-8.0539747,1.4295249,1.7748567,1.0066926 C01[X(C9H9N1O1)] 1.0565497 -0.2404571 -0.6897648 @ 0.000009561 -0.000026824 -0.000086411 0.000024566 -0.000029451 0.000120147 -0.000077381 -0.000072435 -0.000014479 -0.000011016 0.000073573 -0.000026037 0.000005135 0.000032973 -0.000066488 0.000057464 0.000030832 0.000053620 0.000009656 -0.000035785 -0.000000542 -0.000029191 0.000033393 -0.000119698 0.000041991 -0.000023823 0.000067470 -0.000025772 -0.000045258 -0.000014683 0.000011744 0.000090681 0.000102305 0.000021723 -0.000009059 0.000026931 0.000022841 0.000011933 -0.000019540 0.000007902 -0.000009988 0.000016051 -0.000015935 -0.000011123 0.000015150 -0.000016448 -0.000003620 -0.000007274 -0.000005393 -0.000001007 -0.000002965 -0.000016291 -0.000020981 -0.000022018 0.000000433 0.000009591 -0.000025528 -0.000015589 0.000006377 0.000003990 138.1024 AuxInfo=1/0/N:11,10,7,9,6,8,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s6;s5;s7s9;s1;s6;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000138363 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,10,7,9,6,8,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s6;s5;s7s9;s1;s6;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16686.inp" -scrdir="/scratch/" chk=000138363-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 000138363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 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 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000138 0.000051 0.039857 0.011404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.485195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.8265853169 128 300 128 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,7,9,6,8,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s6;s5;s7s9;s1;s6;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.769764 0.000000 2.487981 2.283502 0.000000 3.776397 1.401376 1.440656 0.000000 1.416489 3.618928 1.425880 2.456792 0.000000 3.205581 2.278010 1.449449 2.326515 2.654414 0.000000 4.296420 2.552042 2.509495 1.414282 2.881652 3.684675 0.000000 4.510340 1.401779 2.288719 2.288815 3.702036 1.393453 3.673981 0.000000 2.422272 4.176675 2.447578 2.796194 1.406605 3.864456 2.471529 4.661313 0.000000 3.739850 3.762703 2.841775 2.408158 2.463275 4.258213 1.408636 4.646507 1.425127 0.000000 1.473867 5.242421 3.118541 4.456127 2.445800 3.426316 5.149047 4.754031 3.507762 4.737915 0.000000 3.181496 3.325540 2.278357 3.383160 3.115094 1.087806 4.697142 2.210702 4.473413 5.107804 3.134688 0.000000 5.752694 1.017275 3.266846 2.153264 4.543686 3.255666 2.906025 2.157300 4.927939 4.268342 6.236129 4.267052 0.000000 5.391445 2.896851 3.505202 2.198645 3.976886 4.521209 1.095245 4.220120 3.467242 2.185396 6.218553 5.580963 2.862196 0.000000 5.454387 2.173941 3.358046 3.314730 4.754594 2.250600 4.653963 1.088440 5.748620 5.704123 5.569738 2.721975 2.556142 5.069564 0.000000 2.612692 5.268725 3.431272 3.890579 2.154408 4.785914 3.461388 5.694673 1.094390 2.195639 3.686998 5.253757 6.019490 4.370939 6.776826 0.000000 4.599934 4.695557 3.937041 3.408410 3.444384 5.351990 2.169415 5.683758 2.178678 1.095553 5.613844 6.199800 5.062361 2.514008 6.721715 2.515461 0.000000 2.149014 4.706621 2.861447 4.191990 2.731318 2.739225 5.132940 4.012795 3.989527 5.024244 1.105663 2.313179 5.691344 6.155454 4.710285 4.417343 6.002281 0.000000 2.130202 5.584470 3.558718 4.705111 2.783036 4.069883 5.203629 5.276911 3.518279 4.684073 1.107635 3.955007 6.522928 6.226479 6.127965 3.579394 5.448310 1.802731 0.000000 2.062713 6.201792 4.064681 5.453206 3.335624 4.224109 6.150488 5.594385 4.340914 5.660129 1.100905 3.712731 7.210168 7.234124 6.333062 4.338081 6.490204 1.806027 1.807241 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:11,10,7,9,6,8,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;s1s3;s3;s4;s2s6;s5;s7s9;s1;s6;s2;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.6127314 1.1308594 0.6887326 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= 3570 NPrTT= 18403 LenC2= 3436 LenP2D= 12431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.90D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.532910503086 -477.575688357128 -0.042777854041 -477.662446510965 -0.086758153837 -477.482728068674 0.179718442290 -477.672445795366 -0.189717726691 -477.691138518367 -0.018692723001 -477.691280186502 -0.000141668135 -477.691292554042 -0.000012367540 -477.691293046759 -0.000000492717 -477.691298126062 -0.000005079303 -477.691298346783 -0.000000220721 -477.691298275311 0.000000071472 -477.691298382988 -0.000000107677 -477.691298386471 -0.000000003482 -477.691298386578 -0.000000000107 -477.691298386584 -0.000000000006 -477.691298386594 -0.000000000010 -477.691298387 17 4.753319282252e+02 -2.256471852510e+03 7.316220405817e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 3.08D+02 1.33D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 8.26D+01 1.39D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 6.71D-01 7.51D-02. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 2.13D-04 1.72D-03. 40 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 2.00D-08 1.51D-05. 4 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 1.15D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 5.11D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.504 5.300 132.506 -3.737 2.780 50.172 266.275 18.439 266.347 -19.665 8.355 77.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT611.200S 2017-07-12T15:51:45.000+02:00 -18.76805 -14.04431 -9.94939 -9.93795 -9.93601 -9.93536 -9.90281 -9.90117 -9.89921 -9.89450 -9.88997 -0.94174 -0.89709 -0.75834 -0.70993 -0.67085 -0.65252 -0.61239 -0.56161 -0.54043 -0.52668 -0.48211 -0.44110 -0.42020 -0.41781 -0.40560 -0.39463 -0.37388 -0.37108 -0.36594 -0.35002 -0.32479 -0.31609 -0.30007 -0.27309 -0.24409 -0.21239 -0.19915 -0.17399 -0.04009 -0.00723 0.02304 0.04931 0.05749 0.09984 0.10577 0.11893 0.12561 0.14160 0.14631 0.15621 0.16706 0.17163 0.17581 0.18977 0.20213 0.22357 0.22825 0.23689 0.24626 0.25335 0.27972 0.28876 0.29704 0.30830 0.32383 0.34045 0.34938 0.35503 0.35818 0.36417 0.37443 0.38040 0.39002 0.40286 0.41684 0.42656 0.43433 0.44419 0.45632 0.47105 0.48966 0.52435 0.54206 0.57017 0.57580 0.58836 0.60942 0.62157 0.65184 0.69559 0.72030 0.76159 0.79752 0.81387 0.83205 0.84684 0.90039 0.90172 0.91407 0.94073 0.96114 0.97841 1.03940 1.06512 1.08813 1.10868 1.11995 1.14251 1.16147 1.17533 1.20717 1.24354 1.32467 1.43661 1.47397 1.74440 22.27654 22.48734 22.52729 22.55840 22.59473 22.65058 22.67112 22.72491 22.79010 31.49246 41.56678 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 O N C C C C C C C C C H H H H H H H H H -0.295655 -0.411101 0.148555 0.245861 0.208256 -0.357721 -0.378938 -0.243746 -0.395550 -0.180304 -0.520739 0.251123 0.306049 0.228009 0.254307 0.244465 0.221324 0.223296 0.221003 0.231505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.295655 -0.105052 0.148555 0.245861 0.208256 -0.106599 -0.150929 0.010562 -0.151085 0.041021 0.155065 0.00000 -1.00133895e+00 -4.57780749e-01 6.61501007e-01 1.29504357e+02 5.29976932e+00 1.32505817e+02 -3.73706892e+00 2.78008728e+00 5.01718216e+01 -13.8005 -7.6299 0.0005 0.0006 0.0006 6.8081 70.3991 125.7245 138.4973 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 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 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0.4476 0.4450 1.1398 2.0078 0.5725 0.6407 2.1762 2.9994 0.7009 1.6680 1.2253 1.3004 0.9172 0.9941 1.0045 1.0856 2.0443 1.7216 2.0680 2.1922 5.3761 2.7035 1.5006 7.5728 1.3273 1.3748 3.5852 6.1513 9.1730 12.0944 5.3441 6.0565 6.2984 6.2749 6.3961 6.4951 6.6460 6.8505 8.3168 8.0292 2.3229 1.6350 10.0796 1.9289 1.7568 9.8263 6.9991 1.1714 83.0135 5.3358 3.5343 6.7813 0.7320 2.3314 7.1572 167.1873 9.9216 7.4852 2.8740 0.5668 8.6210 16.9569 3.4100 64.4265 20.1201 51.3860 2.6984 0.7384 3.7678 5.2692 19.1096 77.6656 1.5466 42.7964 45.5455 12.5844 1.3882 7.6333 10.8769 21.4947 50.5458 5.6646 39.3178 14.9862 77.4708 41.3839 31.2298 3.1852 22.0099 14.6604 0.7420 3.7638 58.1856 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.05 0.12 0.10 0.01 0.00 -0.01 0.02 0.01 0.06 0.01 0.00 -0.01 0.01 0.04 0.07 0.03 0.00 0.08 -0.03 0.01 -0.07 0.03 0.00 0.04 -0.03 0.04 0.01 -0.05 0.03 -0.06 -0.05 -0.21 -0.16 0.02 -0.01 0.11 0.01 -0.01 -0.05 -0.05 -0.01 -0.13 0.04 -0.01 0.04 -0.04 0.05 0.02 -0.07 0.03 -0.11 -0.02 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