Gaussian 09 GINC-KIMIK2027 CBGUSER 000054747 EM64L-G09RevD.01 19-May-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 178.08189999999996 0 1 AuxInfo=1/0/N:10,11,13,9,8,12,6,7,5,3,2,4,1/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:24OO1O1O1NNNC3C3CCC3CHHHHHHHHHHH/rB:;;;s1;;;s2s5s6;s3s5;s9;s6;s1s4s7;s7;s6;s10;s10;s10;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6832.inp" -scrdir="/scratch/" chk=000054747.chk nprocshared=4 mem=7GB #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 000054747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 6 6 6 7 7 7 9 10 10 10 11 11 11 13 13 13 5 12 8 9 12 8 9 8 11 14 12 13 21 10 15 16 17 18 19 20 22 23 24 1.418 1.3728 1.2321 1.2324 1.2269 1.4146 1.4045 1.3935 1.445 1.0146 1.3789 1.4447 1.0154 1.5058 1.0934 1.0929 1.0938 1.0928 1.0922 1.0928 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 8 8 8 11 12 12 13 2 2 5 3 3 5 9 9 9 15 15 16 6 6 6 18 18 19 1 1 4 7 7 7 22 22 23 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 11 14 14 13 21 21 5 6 6 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 4 7 7 22 23 24 23 24 24 112.7228 115.2906 122.3515 122.358 123.5893 118.4839 117.7283 123.6842 118.1781 118.1375 123.728 122.8126 113.4452 124.3015 120.352 115.3339 110.3891 109.7773 109.6124 109.8194 108.4204 108.7893 108.307 108.4779 110.5452 109.7363 109.6229 110.1185 124.7388 109.5495 125.7113 108.1825 108.1709 111.3813 109.3227 109.8759 109.8567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 1 1 9 9 1 1 8 8 11 11 14 14 8 8 8 14 14 14 13 13 21 21 12 12 12 21 21 21 3 3 3 5 5 5 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 12 12 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 8 9 4 7 2 6 2 6 3 10 3 10 2 5 2 5 18 19 20 18 19 20 1 4 1 4 22 23 24 22 23 24 15 16 17 15 16 17 89.9926 -90.0065 0.2069 -179.9968 -179.9993 1.3408 -0.0002 -178.6601 179.9966 -1.2967 -0.0024 178.7043 -0.0068 178.6671 -174.7634 3.9105 -90.3926 150.5563 29.7236 84.4008 -34.6502 -155.4829 -179.8039 -0.0101 0.0188 179.8126 -122.1619 119.5204 -1.3051 58.0153 -60.3024 178.8721 128.1625 -110.6367 8.8015 -50.5994 70.6014 -169.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4722 LenP2D= 15990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.32D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00192 0.00688 0.01069 0.01104 0.01376 0.01456 0.01566 0.01772 0.01944 0.01966 0.02470 0.03669 0.03944 0.05702 0.07152 0.07419 0.07450 0.07493 0.07801 0.07820 0.14673 0.15706 0.15818 0.15937 0.16002 0.16022 0.16040 0.16076 0.16314 0.16490 0.17199 0.18526 0.20363 0.21867 0.22708 0.23905 0.25023 0.25247 0.25862 0.26567 0.31303 0.32534 0.33849 0.34353 0.34432 0.34485 0.34512 0.34533 0.34543 0.34607 0.34816 0.35429 0.35862 0.37214 0.38977 0.40298 0.43386 0.45129 0.45348 0.47739 0.49264 0.51638 0.89473 0.90242 0.91953 RFO step: Lambda=-7.16682331D-08. 1 2 0.00080441 0.00000082 0.00000037 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.75110 2.80345 2.36855 2.36484 2.34680 2.75186 2.70401 2.61493 2.76977 1.92727 2.58436 2.77713 1.92959 2.87811 2.08492 2.08766 2.07816 2.08988 2.08908 2.08143 2.08737 2.08786 2.08081 1.97169 2.02066 2.03578 2.22568 2.10958 2.07426 2.09879 2.12888 2.05803 2.09541 2.13090 2.18611 1.96616 2.11635 2.16218 2.00464 1.95039 1.92975 1.87553 1.88910 1.91524 1.90351 1.94208 1.94035 1.88259 1.90337 1.89397 1.90042 2.16607 1.85265 2.26445 1.93653 1.93821 1.88869 1.90470 1.89755 1.89729 1.57255 -1.61479 0.02289 -3.12435 -2.92563 0.21907 0.26754 -2.87095 -2.94772 0.18820 0.14191 -3.00535 0.04115 -3.10367 -3.06473 0.07364 -2.03029 2.12760 0.04522 1.07509 -1.05021 -3.13259 -3.12861 0.00690 -0.03156 3.10395 -2.11016 2.05135 -0.02975 1.07691 -1.04477 -3.12586 2.15498 -2.02272 0.05296 -0.98077 1.12471 -3.08280 -0.00001 0.00000 -0.00004 -0.00005 0.00004 0.00012 0.00008 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00039 -0.00005 -0.00001 -0.00002 0.00013 0.00029 0.00025 -0.00009 0.00002 0.00002 -0.00006 0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00025 0.00004 0.00010 -0.00008 0.00007 -0.00009 0.00003 -0.00008 -0.00004 0.00015 0.00006 0.00013 -0.00019 -0.00007 0.00013 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00005 0.00002 -0.00006 0.00005 -0.00002 0.00007 -0.00009 0.00007 0.00002 0.00003 0.00000 -0.00009 0.00004 0.00001 0.00001 -0.00087 0.00046 -0.00010 0.00011 0.00068 0.00063 -0.00082 -0.00087 -0.00020 -0.00032 0.00131 0.00119 0.00010 0.00015 -0.00044 -0.00038 -0.00135 -0.00139 -0.00145 -0.00081 -0.00086 -0.00091 -0.00052 -0.00030 0.00028 0.00051 0.00043 0.00036 0.00041 -0.00038 -0.00046 -0.00041 0.00033 0.00031 0.00029 0.00046 0.00044 0.00042 0.00007 0.00010 -0.00005 -0.00005 -0.00004 0.00017 0.00006 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00010 -0.00004 0.00002 -0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00007 -0.00005 0.00003 -0.00008 0.00007 0.00001 0.00001 -0.00004 0.00002 0.00005 -0.00004 0.00002 0.00002 -0.00006 -0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00047 0.00039 -0.00011 -0.00045 -0.00011 0.00041 -0.00109 -0.00057 -0.00036 -0.00053 0.00062 0.00045 0.00025 -0.00028 0.00044 -0.00010 0.00030 0.00023 0.00031 0.00011 0.00004 0.00012 0.00008 -0.00029 0.00018 -0.00019 0.00006 0.00007 0.00007 -0.00004 -0.00003 -0.00003 0.00072 0.00069 0.00064 0.00090 0.00087 0.00082 -0.00033 0.00005 -0.00006 -0.00007 0.00010 0.00046 0.00030 -0.00009 0.00006 0.00000 -0.00007 0.00005 -0.00001 -0.00013 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00022 0.00002 0.00020 -0.00012 0.00009 -0.00012 0.00004 -0.00004 -0.00007 0.00015 0.00003 0.00017 -0.00020 -0.00010 0.00020 -0.00010 -0.00001 -0.00009 0.00006 0.00002 0.00007 -0.00004 -0.00003 0.00007 -0.00011 0.00007 0.00000 0.00000 -0.00012 0.00009 0.00003 0.00001 -0.00003 -0.00007 0.00006 0.00002 0.00001 -0.00134 0.00085 -0.00021 -0.00034 0.00057 0.00104 -0.00191 -0.00144 -0.00056 -0.00086 0.00193 0.00164 0.00035 -0.00013 0.00000 -0.00048 -0.00105 -0.00117 -0.00114 -0.00070 -0.00082 -0.00079 -0.00044 -0.00059 0.00046 0.00032 0.00049 0.00043 0.00047 -0.00043 -0.00049 -0.00044 0.00105 0.00100 0.00093 0.00135 0.00130 0.00124 2.75077 2.80350 2.36849 2.36476 2.34690 2.75232 2.70432 2.61484 2.76982 1.92727 2.58429 2.77718 1.92959 2.87799 2.08490 2.08766 2.07816 2.08987 2.08906 2.08142 2.08736 2.08783 2.08082 1.97191 2.02068 2.03598 2.22556 2.10967 2.07414 2.09883 2.12884 2.05796 2.09556 2.13094 2.18628 1.96596 2.11625 2.16238 2.00454 1.95038 1.92966 1.87559 1.88912 1.91531 1.90347 1.94205 1.94042 1.88249 1.90344 1.89397 1.90042 2.16595 1.85274 2.26448 1.93654 1.93818 1.88862 1.90475 1.89756 1.89731 1.57121 -1.61394 0.02268 -3.12469 -2.92505 0.22011 0.26563 -2.87239 -2.94828 0.18734 0.14385 -3.00371 0.04150 -3.10380 -3.06473 0.07316 -2.03134 2.12643 0.04408 1.07439 -1.05103 -3.13338 -3.12905 0.00632 -0.03110 3.10427 -2.10967 2.05178 -0.02928 1.07648 -1.04525 -3.12631 2.15603 -2.02173 0.05389 -0.97942 1.12601 -3.08156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.002541 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 6 6 6 7 7 7 9 10 10 10 11 11 11 13 13 13 5 12 8 9 12 8 9 8 11 14 12 13 21 10 15 16 17 18 19 20 22 23 24 1.4558 1.4835 1.2534 1.2514 1.2419 1.4562 1.4309 1.3838 1.4657 1.0199 1.3676 1.4696 1.0211 1.523 1.1033 1.1047 1.0997 1.1059 1.1055 1.1014 1.1046 1.1048 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 1 8 8 8 11 12 12 13 2 2 5 3 3 5 9 9 9 15 15 16 6 6 6 18 18 19 1 1 4 7 7 7 22 22 23 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 11 14 14 13 21 21 5 6 6 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 4 7 7 22 23 24 23 24 24 112.9693 115.7754 116.6416 127.5221 120.8698 118.8464 120.252 121.9759 117.9167 120.0582 122.0917 125.2552 112.6528 121.2581 123.8836 114.8575 111.7492 110.5665 107.4599 108.2375 109.7354 109.0632 111.2729 111.1741 107.8647 109.0549 108.5165 108.8862 124.1068 106.1491 129.7432 110.9549 111.0513 108.2141 109.131 108.7214 108.7068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 1 1 9 9 1 1 8 8 11 11 14 14 8 8 8 14 14 14 13 13 21 21 12 12 12 21 21 21 3 3 3 5 5 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 5 5 12 12 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 8 9 4 7 2 6 2 6 3 10 3 10 2 5 2 5 18 19 20 18 19 20 1 4 1 4 22 23 24 22 23 24 15 16 17 15 16 90.1007 -92.5209 1.3117 -179.012 -167.626 12.552 15.3287 -164.4933 -168.8921 10.783 8.131 -172.1938 2.3575 -177.8272 -175.5963 4.2191 -116.3269 121.9023 2.5908 61.5982 -60.1726 -179.4841 -179.2559 0.3955 -1.8083 177.8432 -120.9035 117.5335 -1.7046 61.7023 -59.8607 -179.0988 123.4715 -115.8936 3.0342 -56.194 64.441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:10,11,13,9,8,12,6,7,5,3,2,4,1/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:24OO1O1O1NNNC3C3CCC3CHHHHHHHHHHH/rB:;;;s1;;;s2s5s6;s3s5;s9;s6;s1s4s7;s7;s6;s10;s10;s10;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554620 0.000000 3.616252 2.692949 0.000000 2.304265 4.136948 4.182880 0.000000 1.417989 2.335481 2.332850 2.636794 0.000000 2.574972 2.306665 4.232764 3.436161 2.347665 0.000000 2.247885 5.481755 5.577058 2.319899 3.531598 3.995344 0.000000 2.392811 1.232075 2.861547 3.243363 1.414573 1.393525 4.300168 0.000000 2.472777 2.854951 1.232392 3.294501 1.404475 3.671098 4.409442 2.469857 0.000000 2.812475 4.344773 2.379457 3.604285 2.459673 4.792357 4.271205 3.795399 1.505834 0.000000 4.005209 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5.657180 5.217932 6.398289 2.481654 0.000000 2.170874 3.228787 4.656557 3.615706 2.479288 1.019865 3.460845 2.077661 3.880143 4.706490 2.166698 2.933050 4.703264 0.000000 2.556737 4.992460 3.196580 3.863175 2.770043 4.886766 3.812505 4.204985 2.186816 1.103290 6.341577 3.270095 4.990630 4.565066 0.000000 2.821230 4.778240 3.145390 2.806903 2.812472 5.025332 3.652524 4.169004 2.173070 1.104743 6.419201 2.797952 4.524649 4.881469 1.789023 0.000000 3.817358 5.084055 2.551283 4.446567 3.395587 5.750362 5.170706 4.702735 2.129335 1.099715 7.120538 4.331616 6.194291 5.712994 1.801674 1.795392 0.000000 4.637903 3.584734 5.929766 5.781733 4.376593 2.132490 5.964511 3.193593 5.624898 6.814410 1.105918 5.386174 7.065299 2.577297 6.795621 7.123460 7.678997 0.000000 4.480401 3.661124 6.187632 4.875357 4.373594 2.130941 5.300674 3.224608 5.728423 6.808884 1.105493 4.721582 6.131329 2.567906 6.913495 6.835921 7.758158 1.800960 0.000000 4.622986 2.385445 5.178876 5.177019 3.954596 2.086133 6.068605 2.517950 5.068510 6.409606 1.101448 5.164595 7.094325 3.015384 6.681036 6.614097 7.195078 1.791629 1.795433 0.000000 2.318253 5.802373 5.822330 3.227310 3.768798 4.238675 1.021096 4.590329 4.595821 4.268297 5.448424 2.054386 2.169234 3.377183 3.713099 4.026282 5.305599 5.878958 5.479409 6.254975 0.000000 4.312434 7.160352 7.662471 3.720250 5.560808 5.571125 2.130942 6.079081 6.474617 6.170767 6.425578 3.215774 1.104590 4.856350 5.887985 5.546554 7.185401 7.023029 6.010267 7.212350 2.574205 0.000000 4.296974 7.503306 7.315842 3.690868 5.545028 6.266423 2.132334 6.440716 6.093155 5.387263 7.385344 3.197887 1.104846 5.566472 5.063256 4.665258 6.266909 8.012456 7.180488 8.082394 2.565847 1.800202 0.000000 3.976066 6.511747 6.758003 2.508056 4.950128 5.471649 2.093743 5.594333 5.633026 5.262484 6.449401 2.540764 1.101119 4.990446 5.263826 4.423517 6.193374 7.248884 6.132515 7.012466 3.021626 1.792583 1.792628 0.000000 0.9284465 0.6149857 0.4140172 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4702 LenP2D= 15856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.53D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.031886235756 -697.608744977585 1.423141258171 -698.814749169123 -1.206004191539 -699.493090073875 -0.678340904751 -699.498401760290 -0.005311686415 -699.512277252752 -0.013875492461 -699.514752260448 -0.002475007697 -699.514904639259 -0.000152378811 -699.514930691070 -0.000026051812 -699.514938799455 -0.000008108384 -699.514937795160 0.000001004295 -699.514939139798 -0.000001344638 -699.514939124170 0.000000015628 -699.514939146921 -0.000000022751 -699.514939150297 -0.000000003376 -699.514939150413 -0.000000000116 -699.514939150417 -0.000000000004 -699.514939150 17 6.972833932068e+02 -3.364785407641e+03 1.105053088233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21761136e+00 -9.55915448e-01 1.77428331e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018664303 0.011626603 0.044261560 -0.029663192 0.001513300 -0.013537440 -0.027525445 -0.002899150 -0.011761483 -0.006541329 0.004138398 -0.034467944 -0.019228611 -0.003915564 -0.004588612 0.012625580 0.018130956 -0.000128474 -0.022522190 0.001194561 0.007873720 0.012983855 -0.038202216 0.007990259 0.019311409 0.026665513 0.009292086 0.006745851 0.000134402 0.005573589 -0.003001696 0.002266184 0.002173648 0.053210565 -0.004925103 -0.013770089 0.004311773 -0.000788304 0.002718659 0.002693098 -0.000661735 0.002590217 0.006573498 -0.000094779 0.005808175 0.008410141 0.001574388 -0.002705370 -0.003813948 0.001110676 -0.002495762 -0.007915589 -0.009250795 0.004413715 0.002920391 -0.006976024 -0.002483498 -0.003789599 0.000153996 -0.003455427 -0.000912547 0.000895486 0.005522764 0.007559810 -0.007041941 -0.002805914 0.009402295 0.004712973 -0.002354070 -0.003169814 0.000638175 -0.003664309 0.053210565 0.013890898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.533796273406 -699.533815054452 -0.000018781046 -699.533814543164 0.000000511288 -699.533815124947 -0.000000581784 -699.533815130076 -0.000000005129 -699.533815134398 -0.000000004322 -699.533815134674 -0.000000000276 -699.533815134704 -0.000000000030 -699.533815134687 0.000000000017 -699.533815135 9 6.964675686898e+02 -3.332129854371e+03 1.089412531904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.855851 -18.780713 -18.748208 -18.739225 -14.092937 -14.068305 -14.033236 -10.072078 -10.037314 -10.018309 -9.959424 -9.931527 -9.904260 -1.050256 -0.987860 -0.959749 -0.953184 -0.891853 -0.852724 -0.801876 -0.691665 -0.681462 -0.650117 -0.581507 -0.574342 -0.551240 -0.532268 -0.460557 -0.448541 -0.447015 -0.436168 -0.421254 -0.413305 -0.402543 -0.394306 -0.386867 -0.378263 -0.372460 -0.362144 -0.356237 -0.349302 -0.343360 -0.319102 -0.298634 -0.267067 -0.254489 -0.237924 -0.231309 -0.219278 -0.198394 -0.054420 -0.036921 -0.028192 0.013379 0.032610 0.052504 0.069482 0.079608 0.086506 0.105830 0.116338 0.118112 0.133682 0.139306 0.146042 0.147491 0.161316 0.165979 0.173687 0.177489 0.191592 0.204898 0.212488 0.226287 0.227621 0.242597 0.251045 0.262442 0.267888 0.287382 0.293328 0.300829 0.311545 0.328948 0.337921 0.365602 0.381481 0.397348 0.408674 0.412979 0.455642 0.475389 0.490068 0.503856 0.513213 0.533858 0.547582 0.560934 0.579736 0.587044 0.597784 0.616905 0.633383 0.701979 0.725464 0.736670 0.744679 0.774720 0.781298 0.796280 0.830111 0.835876 0.849169 0.864811 0.872473 0.891037 0.898927 0.915387 0.941413 0.992963 1.012849 1.029550 1.041210 1.059115 1.064105 1.072887 1.098240 1.119417 1.130175 1.142452 1.190945 1.279908 1.311503 1.357445 1.400866 1.624740 1.671646 1.677765 1.702533 22.322704 22.377991 22.393078 22.513199 22.541392 22.612649 31.416695 31.441361 31.468650 41.468117 41.515711 41.533572 41.547974 29.116910 29.117010 29.116961 29.117219 22.046471 22.046396 22.046369 15.958930 15.959882 15.958666 15.958243 15.958262 15.954691 2.373563 2.525385 2.650993 2.630633 2.090312 2.147417 2.343503 1.544861 1.663212 1.536765 1.806970 1.718242 1.743676 1.508899 1.706948 1.452429 1.933214 1.378033 1.680035 1.581845 1.168218 1.433244 1.471758 1.579058 1.824518 1.578625 1.583339 1.773144 1.883882 1.669012 2.401095 2.432717 1.945254 2.351367 2.274101 1.965982 2.525525 2.342425 2.396151 3.106984 2.416515 1.577735 1.999533 1.864527 1.485204 1.693648 1.286350 1.402245 1.169469 1.458538 1.061744 1.146825 0.976679 1.484545 1.370037 1.095964 1.381689 1.509062 1.768350 1.638085 1.924125 1.352020 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H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13259 0.85906 0.96227 0.94017 0.88592 1.33125 1.12917 0.19087 0.48366 0.38754 1.13255 0.85914 0.97946 0.84981 1.03997 1.28547 1.04913 0.26265 0.42974 0.33233 1.13256 0.85911 0.98204 0.85673 1.05968 1.30104 1.00395 0.22306 0.41763 0.35392 1.13254 0.85913 0.97957 0.84650 1.26370 1.07514 1.03926 0.41719 0.38782 0.21460 1.15948 0.83074 0.84779 0.72049 0.81476 0.98561 1.17656 0.11284 0.12847 0.37864 1.15910 0.83129 0.81974 0.69867 1.06374 0.94599 1.11406 0.29012 0.10231 0.37446 1.15908 0.83130 0.82068 0.68948 0.94909 1.19387 0.98514 0.08943 0.48053 0.17477 1.17449 0.81444 0.79552 0.10717 0.84298 0.83488 0.81371 0.07515 0.07166 0.12202 1.17462 0.81416 0.80313 0.21762 0.88403 0.83810 0.73576 0.04265 0.07417 0.14628 1.17418 0.81429 0.72610 0.72100 0.90994 0.90058 0.93294 0.18859 0.19997 0.20420 1.17424 0.81446 0.73218 0.69696 0.93964 0.79531 0.95620 0.19505 0.08955 0.20711 1.17457 0.81431 0.80305 0.14895 0.82508 0.78461 0.84451 0.07043 0.15614 0.07446 1.17424 0.81445 0.73291 0.70272 0.79933 0.95773 0.93261 0.09597 0.20345 0.18893 0.49040 0.18377 0.50444 0.25518 0.50400 0.23603 0.50538 0.23427 0.51111 0.26008 0.51139 0.26153 0.50333 0.21785 0.48915 0.17473 0.51054 0.25083 0.51039 0.24997 0.50485 0.22112 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C H H H H H H H H H H H -0.302492 -0.220252 -0.189739 -0.215455 -0.155376 -0.399479 -0.373372 0.347975 0.269481 -0.771792 -0.600701 0.303886 -0.602343 0.325823 0.240386 0.259972 0.260349 0.228806 0.227087 0.278823 0.336116 0.238627 0.239641 0.274030 0.00000 3.34938795e+00 -1.05772560e+00 1.79950810e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5133 -2.6885 4.5739 10.0312 -75.8625 -66.3312 -78.6610 5.3356 0.1735 -0.7952 -2.2443 7.2870 -5.0427 5.3356 0.1735 -0.7952 104.8750 -13.6306 8.6302 -2.7728 -19.6328 18.2780 0.0348 0.9254 5.6265 0.2659 -1768.7439 -1213.8936 -237.2295 -31.6047 -10.9527 -1.1104 -7.2527 21.2508 -9.0064 -562.7192 -351.6574 -256.6962 -4.6262 -5.5101 -22.8893 0 -699.5338151 5.081E-9 3.742E-5 -1.668548,5.4176971,-3.7491491,3.9668936,0.1290177,-0.5912336 C01 [X(C6H11N3O4)] 3.349388 -1.0577256 1.7995081 @ -0.000017825 -0.000005293 -0.000042870 0.000028149 0.000015501 0.000028199 0.000041792 -0.000025250 0.000017105 -0.000010350 0.000003678 -0.000035228 0.000083752 0.000037146 0.000125048 -0.000010919 0.000040294 -0.000009233 -0.000001986 0.000021522 0.000002275 -0.000070461 -0.000135184 -0.000083186 -0.000044532 0.000140547 -0.000054404 -0.000008611 -0.000032302 -0.000005371 0.000000594 -0.000037231 -0.000000374 0.000029739 -0.000026276 0.000071610 0.000028452 -0.000012443 -0.000008467 -0.000003767 0.000013337 -0.000002954 0.000000580 -0.000005359 -0.000003343 -0.000006514 0.000000724 0.000000338 0.000008316 0.000001105 0.000000428 -0.000007344 0.000007494 -0.000003692 -0.000009753 0.000009528 0.000002059 0.000002776 0.000009215 0.000007868 -0.000012920 -0.000007627 -0.000005407 -0.000007792 0.000000166 -0.000000593 -0.000008841 -0.000009360 -0.000001658 -0.000002534 -0.000003931 0.000001849 178.08189999999996 AuxInfo=1/0/N:10,11,13,9,8,12,6,7,5,3,2,4,1/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:24OO1O1O1NNNC3C3CCC3CHHHHHHHHHHH/rB:;;;s1;;;s2s5s6;s3s5;s9;s6;s1s4s7;s7;s6;s10;s10;s10;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000054747 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:10,11,13,9,8,12,6,7,5,3,2,4,1/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:24OO1O1O1NNNC3C3CCC3CHHHHHHHHHHH/rB:;;;s1;;;s2s5s6;s3s5;s9;s6;s1s4s7;s7;s6;s10;s10;s10;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7698.inp" -scrdir="/scratch/" chk=000054747-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 000054747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 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 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| 0.000190 0.000055 0.053600 0.016783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.720568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.7158975540 152 356 152 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:10,11,13,9,8,12,6,7,5,3,2,4,1/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:24OO1O1O1NNNC3C3CCC3CHHHHHHHHHHH/rB:;;;s1;;;s2s5s6;s3s5;s9;s6;s1s4s7;s7;s6;s10;s10;s10;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.627206 0.000000 3.610973 2.880983 0.000000 2.410237 4.161275 4.408155 0.000000 1.455818 2.372956 2.339197 2.765804 0.000000 2.637661 2.342649 4.278213 3.742075 2.363805 0.000000 2.280288 5.529860 5.641807 2.363096 3.599714 4.167816 0.000000 2.466519 1.253383 2.972595 3.400805 1.456221 1.383762 4.395576 0.000000 2.456638 3.008801 1.251417 3.413675 1.430901 3.727630 4.421779 2.589652 0.000000 2.736749 4.475600 2.451701 3.497921 2.489840 4.821198 4.120216 3.893118 1.523033 0.000000 4.084205 2.869257 5.383033 4.869910 3.746947 1.465697 5.359642 2.478777 5.036091 6.233288 0.000000 1.483523 4.310263 4.452117 1.241874 2.450687 3.363768 1.367583 3.272563 3.289091 3.261378 4.641995 0.000000 3.699026 6.683997 6.857614 2.954260 4.911470 5.361838 1.469594 5.628645 5.657180 5.217932 6.398289 2.481654 0.000000 2.170874 3.228787 4.656557 3.615706 2.479288 1.019865 3.460845 2.077661 3.880143 4.706490 2.166698 2.933050 4.703264 0.000000 2.556737 4.992460 3.196580 3.863175 2.770043 4.886766 3.812505 4.204985 2.186816 1.103290 6.341577 3.270095 4.990629 4.565066 0.000000 2.821229 4.778240 3.145391 2.806903 2.812472 5.025332 3.652524 4.169004 2.173069 1.104743 6.419200 2.797951 4.524649 4.881469 1.789023 0.000000 3.817357 5.084056 2.551283 4.446568 3.395587 5.750362 5.170706 4.702736 2.129336 1.099715 7.120537 4.331616 6.194291 5.712994 1.801674 1.795392 0.000000 4.637904 3.584734 5.929766 5.781733 4.376593 2.132490 5.964511 3.193592 5.624897 6.814410 1.105918 5.386174 7.065299 2.577297 6.795621 7.123460 7.678997 0.000000 4.480401 3.661124 6.187632 4.875356 4.373594 2.130941 5.300673 3.224607 5.728423 6.808884 1.105493 4.721582 6.131328 2.567906 6.913495 6.835920 7.758158 1.800960 0.000000 4.622987 2.385446 5.178876 5.177019 3.954596 2.086132 6.068605 2.517949 5.068510 6.409607 1.101448 5.164595 7.094325 3.015384 6.681036 6.614097 7.195078 1.791628 1.795432 0.000000 2.318252 5.802373 5.822330 3.227311 3.768797 4.238675 1.021096 4.590329 4.595821 4.268296 5.448424 2.054386 2.169234 3.377183 3.713098 4.026281 5.305598 5.878958 5.479409 6.254975 0.000000 4.312434 7.160352 7.662472 3.720249 5.560807 5.571126 2.130942 6.079081 6.474617 6.170767 6.425577 3.215773 1.104589 4.856350 5.887985 5.546553 7.185400 7.023029 6.010267 7.212350 2.574205 0.000000 4.296974 7.503307 7.315843 3.690868 5.545028 6.266423 2.132335 6.440716 6.093155 5.387263 7.385344 3.197887 1.104846 5.566472 5.063256 4.665258 6.266910 8.012456 7.180488 8.082394 2.565847 1.800201 0.000000 3.976066 6.511748 6.758004 2.508056 4.950128 5.471650 2.093744 5.594333 5.633026 5.262484 6.449401 2.540764 1.101119 4.990447 5.263826 4.423517 6.193374 7.248885 6.132515 7.012467 3.021627 1.792583 1.792628 0.000000 C6H11N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:10,11,13,9,8,12,6,7,5,3,2,4,1/CRV:4.3,5.3,6.3,10.1,11.1,12.1/rA:24OO1O1O1NNNC3C3CCC3CHHHHHHHHHHH/rB:;;;s1;;;s2s5s6;s3s5;s9;s6;s1s4s7;s7;s6;s10;s10;s10;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9284464 0.6149857 0.4140172 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= 5050 NPrTT= 25957 LenC2= 4702 LenP2D= 15856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.53D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.074863180473 -697.507527233353 1.567335947120 -698.726366204872 -1.218838971519 -699.502879465355 -0.776513260482 -699.511566696580 -0.008687231225 -699.529738482800 -0.018171786221 -699.533427460990 -0.003688978190 -699.533747461281 -0.000320000291 -699.533764462205 -0.000017000924 -699.533765472644 -0.000001010439 -699.533781621817 -0.000016149173 -699.533781561892 0.000000059925 -699.533781771545 -0.000000209653 -699.533781841198 -0.000000069653 -699.533781856659 -0.000000015461 -699.533781859119 -0.000000002460 -699.533781859208 -0.000000000089 -699.533781859230 -0.000000000022 -699.533781859212 0.000000000018 -699.533781859 19 6.964676656931e+02 -3.332130134933e+03 1.089412789827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408924. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.80D-15 1.33D-09 XBig12= 1.64D+02 5.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.80D-15 1.33D-09 XBig12= 8.33D+01 2.53D+00. 72 vectors produced by pass 2 Test12= 6.80D-15 1.33D-09 XBig12= 3.66D-01 6.87D-02. 72 vectors produced by pass 3 Test12= 6.80D-15 1.33D-09 XBig12= 1.57D-04 1.09D-03. 49 vectors produced by pass 4 Test12= 6.80D-15 1.33D-09 XBig12= 2.67D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 6.80D-15 1.33D-09 XBig12= 1.58D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 6.80D-15 1.33D-09 XBig12= 2.82D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.419 7.061 112.850 10.126 5.179 75.137 211.202 36.790 172.923 43.134 23.270 156.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.800S 2017-05-19T20:56:30.000+02:00 -18.85584 -18.78069 -18.74820 -18.73923 -14.09294 -14.06829 -14.03324 -10.07206 -10.03732 -10.01831 -9.95942 -9.93153 -9.90426 -1.05025 -0.98785 -0.95975 -0.95318 -0.89184 -0.85273 -0.80187 -0.69166 -0.68146 -0.65012 -0.58150 -0.57434 -0.55123 -0.53227 -0.46055 -0.44853 -0.44701 -0.43617 -0.42125 -0.41330 -0.40254 -0.39430 -0.38686 -0.37826 -0.37246 -0.36214 -0.35624 -0.34930 -0.34336 -0.31910 -0.29862 -0.26705 -0.25448 -0.23793 -0.23131 -0.21928 -0.19839 -0.05442 -0.03691 -0.02818 0.01338 0.03263 0.05252 0.06950 0.07961 0.08651 0.10583 0.11635 0.11815 0.13369 0.13931 0.14606 0.14755 0.16132 0.16595 0.17368 0.17747 0.19159 0.20492 0.21255 0.22627 0.22760 0.24260 0.25106 0.26244 0.26789 0.28739 0.29331 0.30082 0.31151 0.32896 0.33792 0.36557 0.38151 0.39733 0.40874 0.41296 0.45565 0.47545 0.49010 0.50384 0.51317 0.53386 0.54760 0.56095 0.57974 0.58703 0.59778 0.61689 0.63340 0.70196 0.72547 0.73668 0.74469 0.77476 0.78131 0.79625 0.83013 0.83588 0.84920 0.86482 0.87249 0.89104 0.89893 0.91539 0.94141 0.99297 1.01285 1.02956 1.04123 1.05910 1.06410 1.07289 1.09823 1.11942 1.13016 1.14242 1.19094 1.27992 1.31154 1.35750 1.40087 1.62470 1.67166 1.67779 1.70252 22.32272 22.37799 22.39307 22.51321 22.54139 22.61264 31.41670 31.44137 31.46864 41.46813 41.51573 41.53357 41.54797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C H H H H H H H H H H H -0.302539 -0.220221 -0.189714 -0.215518 -0.155320 -0.399521 -0.373584 0.347869 0.269423 -0.771798 -0.600750 0.304234 -0.602242 0.325895 0.240380 0.259963 0.260351 0.228817 0.227101 0.278833 0.336118 0.238617 0.239608 0.273998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N C C C C C C -0.302539 -0.220221 -0.189714 -0.215518 -0.155320 -0.073627 -0.037466 0.347869 0.269423 -0.011105 0.134002 0.304234 0.149981 0.00000 -3.13587415e+00 -1.56789954e+00 -1.81186278e+00 1.23419413e+02 7.06144350e+00 1.12849950e+02 1.01261770e+01 5.17947646e+00 7.51370880e+01 -8.4189 -6.4286 -5.0137 -0.0009 -0.0009 -0.0007 38.1130 45.4703 52.5410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0140 45.4697 52.5262 67.2909 80.6959 88.4007 92.2305 145.5219 159.9997 171.4262 177.5285 229.0632 284.1186 320.9374 344.8482 356.1730 372.6039 417.9949 547.4436 558.0546 579.2749 600.8574 624.9504 665.6322 676.7695 700.6841 769.7965 815.4672 900.1148 986.1053 1002.8938 1028.4450 1035.5539 1111.3145 1124.2473 1125.3119 1144.7627 1147.8529 1189.9696 1195.7415 1256.0601 1373.7271 1424.9810 1435.1568 1449.1355 1451.3482 1461.8288 1465.1001 1482.3544 1486.1643 1505.7270 1515.3142 1624.4086 1688.2252 1751.4815 2980.0313 2990.3169 3000.1221 3058.9427 3073.5264 3092.5734 3112.2517 3120.2750 3136.3960 3563.5393 3571.1402 4.1827 5.8073 4.1088 4.2709 2.6594 1.1510 1.3345 3.3930 3.6534 3.6685 1.0734 4.2495 4.9702 9.3529 4.4292 5.6739 4.5450 11.3982 3.0253 3.8610 1.1710 1.1316 7.1081 8.4532 8.4126 10.5903 4.7926 4.5558 3.9002 2.4008 4.9221 4.4670 1.8030 4.2846 1.2902 1.2849 1.6234 1.5916 2.3837 2.5267 5.9433 1.2241 1.1663 1.1550 1.3663 1.0718 1.2621 1.0537 1.0434 1.0463 1.2597 1.4176 9.3407 9.6046 10.3019 1.0352 1.0349 1.0367 1.1027 1.1031 1.0977 1.0981 1.0995 1.1003 1.0772 1.0770 0.0036 0.0071 0.0067 0.0114 0.0102 0.0053 0.0067 0.0423 0.0551 0.0635 0.0199 0.1314 0.2364 0.5676 0.3103 0.4241 0.3718 1.1734 0.5342 0.7084 0.2315 0.2407 1.6357 2.2067 2.2702 3.0634 1.6733 1.7849 1.8618 1.3755 2.9169 2.7837 1.1392 3.1177 0.9608 0.9587 1.2535 1.2355 1.9887 2.1285 5.5246 1.3610 1.3953 1.4017 1.6905 1.3301 1.5891 1.3326 1.3508 1.3616 1.6827 1.9179 14.5219 16.1284 18.6200 5.4165 5.4523 5.4975 6.0791 6.1397 6.1856 6.2667 6.3071 6.3771 8.0592 8.0922 2.0841 1.6571 5.5458 2.6120 3.6009 0.3958 0.2747 0.9764 4.0504 0.8877 0.4468 0.6628 3.7160 11.9305 4.8516 30.3759 23.5641 0.1280 0.7306 21.9054 123.8053 124.7928 22.6648 9.8442 26.6545 11.8719 14.9043 117.1085 11.4822 21.8685 131.7901 23.1737 5.7745 7.0346 0.2908 0.0898 38.2933 55.5514 122.1931 232.3454 405.6798 44.9863 20.2141 27.7781 197.7069 35.6690 71.6884 22.0265 17.5065 16.6593 88.6051 167.2832 24.2932 354.2009 230.7414 73.3630 58.2842 3.3810 36.2804 27.6463 8.1976 2.0289 3.6816 8.5096 44.3751 25.3543 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.11 0.02 0.08 0.05 -0.06 -0.09 0.02 0.02 0.02 -0.16 0.02 0.00 -0.05 0.02 0.09 -0.03 0.03 -0.07 0.18 -0.01 0.06 -0.01 0.00 -0.06 -0.04 0.00 -0.09 -0.10 -0.04 0.16 0.01 0.01 -0.01 -0.04 0.01 -0.10 0.28 -0.03 0.05 -0.09 0.09 -0.07 -0.14 -0.04 -0.10 -0.11 -0.05 -0.14 -0.08 -0.06 0.09 -0.01 -0.01 0.24 0.00 0.10 0.22 0.07 -0.07 -0.09 0.28 -0.02 -0.26 0.35 -0.16 -0.01 0.44 0.07 -0.07 0.12 -0.02 -0.02 0.05 -0.02 -0.18 0.00 0.26 0.09 0.00 -0.29 0.10 -0.27 0.01 -0.01 0.03 -0.03 0.05 0.05 -0.07 -0.03 0.09 0.00 -0.05 0.02 0.07 0.03 0.02 -0.09 0.01 0.04 0.10 -0.01 0.03 0.03 0.02 -0.06 0.00 0.00 0.00 0.02 0.15 0.08 -0.21 -0.06 0.15 0.11 0.07 -0.05 0.13 0.01 0.04 0.18 0.25 0.12 0.11 -0.14 -0.01 -0.22 -0.20 -0.02 0.27 -0.09 0.26 -0.01 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