Gaussian 09 GINC-KIMIK2031 CBGUSER 000100616 EM64L-G09RevD.01 25-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 146.07979999999998 0 1 AuxInfo=1/0/N:9,11,10,5,8,7,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:18OOO1N2C3C3C3C3CC3C3HHHHHHH/rB:;;s3;;s1s5;s2s5;s4s6;s5;s7;s8s10;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15661.inp" -scrdir="/scratch/" chk=000100616.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 000100616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 7 8 9 9 9 10 10 11 6 17 7 18 4 8 6 7 9 8 10 11 12 13 14 11 15 16 1.3662 0.9704 1.3626 0.9695 1.2391 1.3752 1.3948 1.3949 1.4954 1.3948 1.395 1.395 1.0942 1.0954 1.0954 1.3948 1.0866 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 3 6 6 7 1 1 5 2 2 5 4 4 6 5 5 5 12 12 13 7 7 11 8 8 10 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 17 18 8 7 9 9 5 8 8 5 10 10 6 11 11 12 13 14 13 14 14 11 15 15 10 16 16 111.1668 111.3339 113.6031 120.0009 120.1315 119.8676 119.4206 120.5785 120.0009 120.8323 119.1709 119.9967 120.9164 119.0791 120.0045 113.2029 110.3786 110.3828 106.6167 106.6194 109.4767 120.0024 120.3567 119.6409 119.9946 121.0886 118.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 1 1 5 5 2 2 5 5 4 4 6 6 7 7 15 15 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 6 6 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 8 5 10 6 11 1 8 1 8 2 10 2 10 12 13 14 12 13 14 4 11 4 11 11 15 11 15 10 16 10 16 8 16 8 16 179.8631 -0.1829 0.0352 -179.9377 90.0185 -90.0058 179.9491 -0.0051 -0.0771 179.9687 -179.9765 -0.0038 0.0497 -179.9776 -0.0318 119.3838 -119.4538 179.942 -60.6423 60.52 0.0357 -179.9397 179.9894 0.014 179.9769 -0.0166 0.0038 -179.9897 -179.9899 -0.0069 -0.014 179.969 0.0051 -179.9782 179.9987 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3092 LenP2D= 11265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.25D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00824 0.01594 0.01772 0.02074 0.02149 0.02156 0.02156 0.02159 0.02162 0.02185 0.02289 0.02856 0.04574 0.07040 0.07381 0.13732 0.15887 0.15981 0.15999 0.16033 0.16242 0.16388 0.20953 0.22495 0.23243 0.24559 0.25002 0.25177 0.25552 0.31162 0.33048 0.34052 0.34199 0.34310 0.35045 0.35174 0.35448 0.42544 0.43835 0.45481 0.46488 0.46916 0.48737 0.50465 0.53092 0.54509 0.55378 0.68626 RFO step: Lambda=-6.07095581D-07. 1 2 0.00044284 0.00000046 0.00000035 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60903 1.91226 2.63137 1.87288 2.44335 2.67381 2.66918 2.68492 2.86301 2.72172 2.70277 2.69320 2.07981 2.09462 2.09468 2.63282 2.06564 2.06871 1.84331 1.94610 2.05967 2.02946 2.12477 2.12895 2.09412 2.07109 2.11797 2.11556 2.01426 2.15336 1.95703 2.22541 2.10074 1.91582 1.95637 1.95644 1.87035 1.87031 1.89054 2.08364 2.06295 2.13659 2.08119 2.07019 2.13181 3.14049 -0.00167 -0.00008 3.14083 -3.14098 0.00369 3.14150 0.00049 -0.00018 -3.14119 3.14090 0.00003 -0.00061 -3.14147 -0.00348 2.07288 -2.07984 3.13802 -1.06881 1.06166 0.00257 3.14134 -3.13960 -0.00083 -3.14113 0.00012 -0.00023 3.14102 3.13892 -0.00324 0.00062 -3.14153 -0.00011 -3.14112 -3.14134 0.00083 0.00024 0.00031 0.00009 0.00005 0.00008 0.00004 0.00010 0.00000 -0.00005 0.00013 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00023 -0.00007 -0.00003 -0.00005 0.00006 -0.00001 0.00012 -0.00011 -0.00001 0.00007 -0.00011 0.00004 -0.00006 0.00008 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00006 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00023 0.00024 0.00013 0.00000 0.00027 0.00039 0.00009 0.00006 0.00005 -0.00001 -0.00001 0.00014 0.00005 0.00002 0.00004 0.00010 0.00003 0.00003 0.00051 -0.00014 -0.00032 0.00002 -0.00004 0.00002 0.00012 -0.00007 -0.00005 -0.00002 -0.00005 0.00007 -0.00007 0.00006 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00005 -0.00009 0.00002 0.00007 0.00004 0.00000 -0.00004 -0.00099 -0.00051 0.00006 0.00017 0.00001 0.00020 0.00037 -0.00012 0.00031 -0.00018 0.00007 -0.00005 0.00013 0.00002 0.00015 0.00016 0.00013 0.00008 0.00009 0.00006 -0.00002 -0.00019 0.00046 0.00029 -0.00007 -0.00001 0.00004 0.00010 -0.00049 -0.00031 -0.00029 -0.00011 0.00013 -0.00006 0.00006 -0.00012 0.00011 0.00026 0.00007 0.00012 -0.00001 -0.00043 0.00007 -0.00008 -0.00023 0.00042 -0.00006 -0.00028 -0.00008 -0.00008 -0.00009 -0.00017 0.00000 -0.00005 0.00034 -0.00028 0.00021 -0.00023 0.00029 -0.00006 0.00022 -0.00033 0.00011 0.00027 -0.00037 0.00010 -0.00011 0.00022 -0.00010 0.00005 -0.00010 -0.00015 0.00002 0.00007 0.00013 0.00013 -0.00024 0.00011 0.00000 0.00000 0.00001 0.00107 0.00143 -0.00072 -0.00020 -0.00076 -0.00317 -0.00004 -0.00042 0.00008 -0.00029 0.00040 -0.00015 0.00027 -0.00028 -0.00059 -0.00060 -0.00062 -0.00046 -0.00046 -0.00048 -0.00178 0.00043 -0.00141 0.00080 -0.00017 0.00000 0.00035 0.00052 0.00199 0.00243 -0.00059 -0.00015 0.00004 -0.00042 -0.00014 -0.00060 0.00033 0.00050 0.00020 0.00012 0.00026 -0.00004 0.00016 -0.00003 -0.00018 0.00041 -0.00007 -0.00014 -0.00004 -0.00005 -0.00005 -0.00007 0.00002 -0.00002 0.00086 -0.00041 -0.00011 -0.00021 0.00025 -0.00004 0.00034 -0.00040 0.00006 0.00025 -0.00042 0.00017 -0.00018 0.00027 -0.00009 0.00003 -0.00010 -0.00012 0.00003 0.00008 0.00008 0.00004 -0.00022 0.00018 0.00004 -0.00001 -0.00003 0.00008 0.00092 -0.00065 -0.00003 -0.00075 -0.00297 0.00033 -0.00054 0.00039 -0.00047 0.00047 -0.00020 0.00040 -0.00027 -0.00044 -0.00044 -0.00049 -0.00037 -0.00037 -0.00042 -0.00180 0.00024 -0.00095 0.00109 -0.00024 -0.00001 0.00039 0.00063 0.00151 0.00212 -0.00088 -0.00027 0.00016 -0.00048 -0.00008 -0.00072 2.60936 1.91276 2.63157 1.87301 2.44361 2.67377 2.66935 2.68489 2.86284 2.72213 2.70270 2.69306 2.07978 2.09457 2.09463 2.63275 2.06566 2.06870 1.84417 1.94568 2.05956 2.02925 2.12503 2.12891 2.09446 2.07069 2.11803 2.11581 2.01384 2.15353 1.95686 2.22568 2.10065 1.91585 1.95628 1.95633 1.87039 1.87039 1.89062 2.08368 2.06274 2.13677 2.08123 2.07018 2.13178 3.14057 -0.00075 -0.00073 3.14080 3.14146 0.00072 -3.14136 -0.00005 0.00021 3.14152 3.14136 -0.00017 -0.00020 3.14145 -0.00393 2.07244 -2.08033 3.13764 -1.06918 1.06124 0.00077 3.14158 -3.14055 0.00026 -3.14137 0.00011 0.00017 -3.14154 3.14042 -0.00112 -0.00026 3.14139 0.00005 3.14159 -3.14142 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000065 0.001898 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.058086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 5 5 6 7 8 9 9 9 10 10 11 6 17 7 18 4 8 6 7 9 8 10 11 12 13 14 11 15 16 1.3806 1.0119 1.3925 0.9911 1.293 1.4149 1.4125 1.4208 1.515 1.4403 1.4302 1.4252 1.1006 1.1084 1.1085 1.3932 1.0931 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 7 3 6 6 7 1 1 5 2 2 5 4 4 6 5 5 5 12 12 13 7 7 11 8 8 10 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 17 18 8 7 9 9 5 8 8 5 10 10 6 11 11 12 13 14 13 14 14 11 15 15 10 16 16 105.6141 111.5031 118.0107 116.2796 121.7405 121.9799 119.9844 118.6647 121.3509 121.2127 115.4087 123.3786 112.1298 127.5063 120.3636 109.7684 112.092 112.096 107.1634 107.161 108.3202 119.3838 118.1986 122.4176 119.2435 118.6129 122.1436 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 17 17 18 18 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 1 1 5 5 2 2 5 5 4 4 6 6 7 7 15 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 8 5 10 6 11 1 8 1 8 2 10 2 10 12 13 14 12 13 14 4 11 4 11 11 15 11 15 10 16 10 16 8 16 8 179.937 -0.0956 -0.0048 179.9565 180.0353 0.2114 -180.0055 0.0281 -0.0106 180.023 179.9601 0.002 -0.0347 180.0071 -0.1995 118.7673 -119.1659 179.7951 -61.2381 60.8287 0.1472 179.9853 -179.8859 -0.0478 -179.9734 0.007 -0.0131 -180.0327 179.8467 -0.1854 0.0357 180.0036 -0.0062 180.027 -179.9857 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:9,11,10,5,8,7,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:18OOO1N2C3C3C3C3CC3C3HHHHHHH/rB:;;s3;;s1s5;s2s5;s4s6;s5;s7;s8s10;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.782036 0.000000 3.284367 6.129516 0.000000 2.796363 5.527135 1.239081 0.000000 2.384110 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-0.00253 0.00324 0.00508 0.00542 -0.00145 -0.02507 0.02056 -0.00035 0.00043 0.00003 0.00009 -0.00081 0.00041 -0.00054 0.00003 0.00140 0.00018 0.00051 0.01063 0.00309 -0.00181 -0.00548 -0.00970 0.01210 -0.03637 -0.00305 -0.07166 0.03315 0.03789 0.06889 0.04009 0.05549 -0.01344 -0.01824 0.01881 0.01181 0.01238 0.03815 -0.00259 0.00700 0.00074 -0.08835 0.01912 0.01040 -0.00224 0.00461 0.04012 -0.06461 -0.04574 -0.07093 -0.66219 1.05026 0.52554 0.41053 -0.22075 0.26295 0.64641 -0.09747 0.01189 -0.76523 0.04281 0.10615 -0.17825 0.08527 0.12553 0.52591 -0.17020 0.01962 -0.47428 0.25860 -0.07548 0.01954 0.23870 0.05976 0.10792 -0.01467 0.01583 0.01940 -0.16205 0.18526 -0.25117 -0.30808 -0.26966 0.01092 -0.29495 -0.24868 -0.12083 -0.26988 -0.06225 0.38034 -0.00973 -0.26107 -0.56423 0.09055 -0.05284 0.09301 -0.14899 -0.40536 -0.56451 -0.43347 0.02692 1.25714 -1.42639 -1.05561 -0.50407 -0.04974 0.25396 -0.57642 -0.05156 0.06011 0.96387 -0.28549 0.26250 0.21078 0.33898 -0.04112 -0.08611 0.27081 0.36777 0.31614 -0.01380 0.05866 -0.00294 -0.01958 0.01325 -0.04780 -0.03038 -0.00697 0.03325 -0.00357 -0.00022 0.00002 0.00000 0.00033 -0.00004 0.00003 0.00004 0.00017 0.00009 0.00007 -0.00020 0.00004 -0.00001 0.01486 0.12984 -0.02960 -0.04511 -0.03901 0.04084 0.11052 -0.03906 -0.05351 0.17536 -0.05678 -0.08378 -0.01496 0.00054 0.01979 0.00188 0.01276 0.05172 -0.04335 -0.01031 -0.00160 -0.04257 -0.08826 -0.10041 -0.00143 0.00046 0.00175 0.00177 -0.00088 0.00008 0.00034 -0.11648 -0.11181 0.06379 0.04195 0.04700 -0.00119 -0.06622 0.00207 0.01015 -0.04972 0.00239 -0.03638 0.00485 -0.01287 -0.02119 0.00418 -0.03262 -0.05827 0.05569 0.12570 0.01408 0.00538 0.03447 0.09531 0.00197 -0.03849 0.04779 -0.01978 -0.04515 0.07231 -0.03971 -0.04298 -0.02196 -0.06424 0.13645 0.07010 -0.06890 0.14110 0.12015 -0.06927 -0.06585 -0.02961 -0.00412 0.06806 -0.01721 0.03591 -0.20600 -0.27455 -0.07548 -0.10189 -0.15529 0.17313 0.20287 0.45582 -0.18787 -0.57444 -0.07625 -0.79322 -0.01324 -0.25386 -0.26964 -0.51542 -0.23532 -0.01407 -0.16081 -0.12392 0.03278 -0.10509 -0.47402 0.46551 -0.00321 -0.00703 0.00624 -0.00290 -0.00734 -0.00586 0.00110 0.00315 -0.00257 -0.01734 -0.02459 0.00003 0.00024 0.00064 0.00031 -0.00009 -0.00010 0.00009 0.00024 -0.00021 0.00111 0.00077 -0.00152 0.00103 -0.00189 -0.00493 -0.00534 -0.01948 0.00542 0.05107 -0.01605 -0.01917 0.09758 -0.02618 -0.06326 -0.00925 -0.00243 0.01662 0.00697 0.02992 0.06036 -0.02553 -0.00665 -0.00012 -0.00420 -0.04870 -0.06795 0.00073 0.00002 0.00178 0.00586 -0.01088 -0.00319 -0.00235 -0.84486 -0.76428 0.39363 0.23250 -0.17182 -0.07363 -0.62336 0.21364 0.15654 -0.25414 0.00936 -0.13241 0.22125 -0.14672 0.02447 0.36375 -0.18150 -0.22106 0.62720 1.41548 0.07979 0.03618 -0.18149 0.59234 0.10449 0.13074 0.69361 -0.02574 -0.12270 -0.17194 -0.04875 0.13751 0.27413 0.04629 0.36235 0.23846 0.01891 0.28687 0.26840 0.37478 -0.14242 0.06980 -0.08799 -0.36019 0.03933 -0.10117 0.32694 0.41546 0.10657 0.06406 0.48911 -0.64708 -0.30550 -0.17219 -0.97055 2.39053 -0.55273 0.50556 0.02917 0.18995 0.14202 0.02870 0.55047 0.40986 1.07539 0.49371 0.22957 0.07204 0.12783 -0.41375 -0.01944 0.00718 -0.03138 -0.02647 0.00972 0.03264 -0.01361 -0.02058 -0.00066 -0.02726 -0.00527 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 N 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 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 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 N 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 1.13221 0.85952 0.94457 0.88112 1.06156 1.11506 1.31447 0.24164 0.34865 0.51427 1.13221 0.85952 0.94563 0.87819 1.02670 1.15790 1.30634 0.23636 0.33587 0.51887 1.13274 0.85879 1.00002 0.90693 1.34232 0.84156 1.10460 0.41588 0.30906 0.23515 1.16011 0.82981 0.93388 0.83770 1.01923 0.69734 1.07351 0.11712 0.20610 0.15042 1.17420 0.81403 0.74592 0.34013 0.90247 0.90779 0.84514 -0.07021 -0.11109 0.26373 1.17432 0.81387 0.77023 0.30156 0.94264 0.79143 0.84718 0.06864 0.06653 0.18898 1.17435 0.81391 0.77370 0.29114 0.78076 0.97242 0.82157 0.02717 -0.01848 0.17946 1.17409 0.81388 0.76213 0.28044 0.84867 0.94456 0.90264 -0.01426 -0.05163 0.23846 1.17412 0.81433 0.71925 0.74245 0.92084 0.91645 0.92593 0.24834 0.21774 0.18770 1.17427 0.81414 0.74737 0.51863 0.91260 0.93456 0.81096 0.06236 0.14882 0.24910 1.17434 0.81409 0.75168 0.53099 0.93073 0.91816 0.78535 0.08737 0.07605 0.24118 0.50732 0.18960 0.51153 0.25427 0.51162 0.25383 0.51344 0.22497 0.51460 0.23548 0.48910 0.14085 0.49128 0.13678 1.9850 -1.1920 -0.2436 2.3281 -64.1096 -59.1350 -67.1841 -4.3214 1.7753 -0.5203 -0.6334 4.3412 -3.7078 -4.3214 1.7753 -0.5203 28.5408 23.0604 0.9118 -16.0540 -28.5909 -2.0549 0.7262 -1.1398 -1.2125 -1.8565 -1367.9792 -643.9363 -100.8213 -28.2584 11.7001 20.6941 -0.0900 -5.5522 1.9523 -309.5516 -251.2131 -137.0067 -1.3534 0.5614 3.5347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,11,10,5,8,7,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:18OOO1N2C3C3C3C3CC3C3HHHHHHH/rB:;;s3;;s1s5;s2s5;s4s6;s5;s7;s8s10;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.865233 0.000000 3.928553 6.389142 0.000000 2.637420 5.588464 1.292966 0.000000 2.418765 2.451142 4.793116 3.697170 0.000000 1.380637 3.701254 3.564644 2.368911 1.412471 0.000000 3.682549 1.392460 5.027391 4.196247 1.420798 2.406409 0.000000 2.426569 4.181382 2.322089 1.414919 2.487229 1.440272 2.791220 0.000000 2.900965 2.946299 6.117740 4.921589 1.515041 2.557727 2.567900 3.885517 0.000000 4.213892 2.386126 4.273846 3.777751 2.510032 2.833968 1.430246 2.431508 3.899766 0.000000 3.732039 3.668895 2.889884 2.547279 2.895653 2.486098 2.437644 1.425178 4.410584 1.393227 0.000000 2.411258 4.022863 6.109114 4.838873 2.152805 2.635549 3.462656 4.073563 1.100590 4.662707 4.902789 0.000000 3.656588 2.976246 6.771874 5.608898 2.187948 3.292524 2.919265 4.537204 1.108425 4.277154 4.931166 1.777610 0.000000 3.660872 2.970582 6.774008 5.611044 2.188022 3.294872 2.916691 4.539116 1.108457 4.275310 4.931183 1.777608 1.797130 0.000000 5.305803 2.561207 5.019311 4.714478 3.473618 3.925393 2.172082 3.442503 4.739970 1.093089 2.183749 5.602495 5.000073 4.997058 0.000000 4.597935 4.566083 2.639413 2.815531 3.989776 3.467750 3.448367 2.173438 5.504807 2.182296 1.094716 5.970586 6.008628 6.008784 2.561656 0.000000 1.011923 5.609707 3.232279 2.005215 3.224232 1.918912 4.324327 2.361649 3.894945 4.567170 3.782976 3.414514 4.629165 4.633076 5.648344 4.459940 0.000000 4.867369 0.991086 6.967603 6.036536 2.509195 3.903037 1.983158 4.675761 2.445083 3.242835 4.412610 3.543544 2.329070 2.321616 3.540293 5.386529 5.727164 0.000000 1.9263893 0.8522475 0.5931082 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3075 LenP2D= 11165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.59D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.364943077997 -550.377784016468 -0.012840938471 -548.507228250116 1.870555766352 -550.340282056049 -1.833053805933 -549.431646184320 0.908635871728 -550.528087651239 -1.096441466918 -550.378824330658 0.149263320581 -550.552198489459 -0.173374158801 -550.572068381371 -0.019869891912 -550.572655612440 -0.000587231070 -550.572714340428 -0.000058727987 -550.572716959597 -0.000002619169 -550.572749955680 -0.000032996083 -550.572748861256 0.000001094424 -550.572750498890 -0.000001637634 -550.572750501633 -0.000000002743 -550.572750525346 -0.000000023713 -550.572750538252 -0.000000012906 -550.572750538497 -0.000000000246 -550.572750538534 -0.000000000036 -550.572750538528 0.000000000006 -550.572750539 21 5.490497535415e+02 -2.483166055076e+03 7.861206350315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085870. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.80947625e-01 -4.68962264e-01 -9.58387586e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006854074 -0.028424083 0.001649814 0.018979428 0.021607395 0.001650312 -0.038470566 0.001101126 0.049626017 -0.034424861 -0.010077132 -0.051435071 -0.001313493 -0.021115646 -0.001006336 0.005777136 0.013257570 -0.002615322 -0.015961732 0.002491463 -0.001645692 0.048592001 0.018703711 0.003616944 0.002039043 -0.005746500 0.000757244 0.001692667 0.015929573 -0.000837863 0.004006288 0.011246942 0.000409555 -0.004599449 -0.001015450 -0.000460456 0.007799213 -0.002158108 -0.005244796 0.006785724 -0.002129059 0.006713069 0.003627010 0.003391516 0.000442445 -0.004777013 0.002077128 -0.000569586 -0.017052948 -0.004366066 -0.002311755 0.010447478 -0.014774379 0.001261476 0.051435071 0.016421143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.629146618894 -550.629160050314 -0.000013431420 -550.629155333795 0.000004716520 -550.629161316330 -0.000005982536 -550.629161542236 -0.000000225906 -550.629161713876 -0.000000171640 -550.629161715214 -0.000000001338 -550.629161716186 -0.000000000972 -550.629161716230 -0.000000000043 -550.629161716224 0.000000000006 -550.629161716220 0.000000000004 -550.629161716 11 5.481725397322e+02 -2.455858187050e+03 7.730797888092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083531. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -18.829156 -18.810727 -18.789247 -14.090131 -10.006793 -10.002229 -9.950684 -9.945622 -9.938998 -9.932066 -9.922413 -1.019340 -1.009840 -0.996433 -0.810729 -0.752042 -0.724721 -0.655475 -0.649858 -0.577535 -0.550755 -0.537654 -0.473966 -0.469596 -0.438917 -0.422621 -0.403309 -0.397303 -0.393877 -0.376882 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105.845782 105.845164 5.481725397322D+02 PT992.900S 2017-07-25T12:06:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.413070 -0.397589 -0.147051 -0.025218 0.187884 0.034621 0.183988 0.101012 -0.867157 -0.372805 -0.309928 0.303087 0.234192 0.234548 0.261585 0.249915 0.370043 0.371944 0.00000 -10.00223 -9.95068 -9.94562 -9.93900 -9.93207 -9.92241 -1.01934 -1.00984 -0.99643 -0.81073 -0.75204 -0.72472 -0.65547 -0.64986 -0.57753 -0.55075 -0.53765 -0.47397 -0.46960 -0.43892 -0.42262 -0.40331 -0.39730 -0.39388 -0.37688 -0.36994 -0.36236 -0.35195 -0.33944 -0.32903 -0.31778 -0.29650 -0.23318 -0.22333 -0.17496 -0.13807 -0.05336 -0.03193 0.00411 0.04914 0.08431 0.08840 0.10053 0.12795 0.13145 0.13807 0.14537 0.15858 0.16810 0.18240 0.18940 0.22110 0.22169 0.24845 0.26373 0.26399 0.28220 0.29564 0.32128 0.32608 0.34055 0.34264 0.34727 0.35712 0.37059 0.38354 0.38965 0.41075 0.41988 0.43116 0.44304 0.47380 0.49997 0.50305 0.52168 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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 N 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 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 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 N 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 1.13230 0.85943 0.94949 0.89907 1.07734 1.10034 1.27825 0.27199 0.33603 0.50064 1.13231 0.85942 0.95083 0.89609 1.00668 1.15874 1.28963 0.23193 0.35622 0.51524 1.13275 0.85889 0.99084 0.93875 1.17869 1.16221 0.93643 0.36454 0.33565 0.34910 1.16011 0.82990 0.92055 0.80662 0.91902 1.10501 0.75820 0.09139 0.22103 0.26293 1.17426 0.81406 0.74380 0.37914 0.89718 0.89103 0.83885 -0.08146 -0.12950 0.26448 1.17447 0.81381 0.77643 0.36853 0.94213 0.80772 0.77222 0.03580 0.05340 0.19301 1.17451 0.81387 0.77797 0.37566 0.76531 0.96517 0.77872 0.01770 -0.03595 0.18889 1.17428 0.81395 0.76089 0.36061 0.84646 0.91512 0.85457 -0.00844 -0.01160 0.25278 1.17416 0.81436 0.71793 0.74693 0.91523 0.90430 0.92183 0.24399 0.20803 0.19413 1.17433 0.81413 0.74982 0.54142 0.91626 0.92397 0.79337 0.04763 0.12816 0.24681 1.17439 0.81407 0.75580 0.54540 0.93670 0.93676 0.73280 0.05438 0.09597 0.20966 0.50393 0.19593 0.50590 0.25892 0.50595 0.25954 0.50891 0.22850 0.50702 0.21748 0.45245 0.16779 0.47940 0.14119 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.404878 -0.397089 -0.247848 -0.074756 0.208152 0.062494 0.178152 0.041383 -0.840882 -0.335898 -0.255937 0.300142 0.235173 0.234519 0.262591 0.275508 0.379767 0.379406 0.00000 1.93077425e+00 -4.14420942e-01 6.81755567e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9075 -1.0534 0.1733 5.0223 -68.7470 -61.6447 -64.7684 -2.7491 -0.1809 -0.0807 -3.6936 3.4087 0.2850 -2.7491 -0.1809 -0.0807 73.0096 21.6123 1.0185 -4.3186 -35.2800 3.3653 -4.4640 -0.3575 0.4152 -1.2389 -1524.2793 -702.3695 -71.9724 38.3159 -28.9367 52.0406 0.6477 -23.5018 0.0217 -361.7296 -243.0306 -141.2350 0.3867 -7.8460 11.7899 0 -550.6291617 4.462E-9 9.198E-5 -2.7461345,2.5342799,0.2118545,-2.043916,-0.1344602,-0.0599885 C01 [X(C7H7N1O3)] 1.9307743 -0.4144209 0.0681756 @ 0.000057224 -0.000068728 0.000029419 0.000074977 0.000167906 -0.000024963 -0.000044591 0.000073577 0.000029315 0.000030824 -0.000131381 -0.000136309 0.000122374 -0.000026886 -0.000001383 0.000256335 0.000030385 -0.000108199 -0.000120978 -0.000112539 0.000065966 -0.000102849 0.000223490 0.000205935 0.000003759 0.000020909 0.000001129 0.000000640 0.000015526 0.000011504 0.000037924 -0.000072029 -0.000113626 0.000000439 0.000004661 0.000000335 -0.000021992 0.000004713 0.000008504 -0.000014062 0.000008784 -0.000007020 0.000040376 -0.000002969 -0.000007991 0.000007534 0.000002074 0.000036165 -0.000325385 -0.000068344 -0.000002389 -0.000002548 -0.000069149 0.000013609 146.07979999999998 AuxInfo=1/0/N:9,11,10,5,8,7,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:18OOO1N2C3C3C3C3CC3C3HHHHHHH/rB:;;s3;;s1s5;s2s5;s4s6;s5;s7;s8s10;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000100616 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:9,11,10,5,8,7,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:18OOO1N2C3C3C3C3CC3C3HHHHHHH/rB:;;s3;;s1s5;s2s5;s4s6;s5;s7;s8s10;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16282.inp" -scrdir="/scratch/" chk=000100616-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 000100616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000386 0.000112 0.007079 0.002047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.486358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.9767018719 124 292 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,11,10,5,8,7,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:18OOO1N2C3C3C3C3CC3C3HHHHHHH/rB:;;s3;;s1s5;s2s5;s4s6;s5;s7;s8s10;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.865232 0.000000 3.928553 6.389141 0.000000 2.637421 5.588463 1.292966 0.000000 2.418766 2.451141 4.793116 3.697170 0.000000 1.380638 3.701253 3.564644 2.368910 1.412471 0.000000 3.682549 1.392460 5.027391 4.196247 1.420798 2.406408 0.000000 2.426569 4.181382 2.322090 1.414919 2.487228 1.440272 2.791220 0.000000 2.900965 2.946299 6.117740 4.921588 1.515041 2.557727 2.567900 3.885516 0.000000 4.213892 2.386127 4.273846 3.777750 2.510032 2.833968 1.430247 2.431508 3.899766 0.000000 3.732040 3.668896 2.889883 2.547279 2.895653 2.486098 2.437645 1.425179 4.410584 1.393227 0.000000 2.411258 4.022864 6.109114 4.838873 2.152805 2.635549 3.462656 4.073562 1.100591 4.662708 4.902790 0.000000 3.656588 2.976245 6.771874 5.608898 2.187948 3.292524 2.919265 4.537203 1.108426 4.277154 4.931167 1.777610 0.000000 3.660871 2.970581 6.774007 5.611043 2.188022 3.294871 2.916690 4.539115 1.108456 4.275310 4.931183 1.777608 1.797129 0.000000 5.305803 2.561208 5.019310 4.714477 3.473619 3.925393 2.172082 3.442502 4.739970 1.093089 2.183749 5.602496 5.000073 4.997058 0.000000 4.597935 4.566082 2.639413 2.815530 3.989775 3.467749 3.448367 2.173438 5.504806 2.182295 1.094715 5.970585 6.008628 6.008783 2.561655 0.000000 1.011923 5.609707 3.232279 2.005214 3.224232 1.918912 4.324327 2.361649 3.894946 4.567170 3.782975 3.414514 4.629166 4.633076 5.648344 4.459939 0.000000 4.867369 0.991086 6.967603 6.036536 2.509194 3.903037 1.983158 4.675761 2.445082 3.242836 4.412611 3.543544 2.329069 2.321616 3.540293 5.386529 5.727164 0.000000 C7H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,11,10,5,8,7,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1/rA:18OOO1N2C3C3C3C3CC3C3HHHHHHH/rB:;;s3;;s1s5;s2s5;s4s6;s5;s7;s8s10;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.9263892 0.8522476 0.5931082 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= 3240 NPrTT= 16905 LenC2= 3075 LenP2D= 11165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.59D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.432769940735 -550.491191133395 -0.058421192659 -550.475841855836 0.015349277559 -549.431415480892 1.044426374944 -549.431328568552 0.000086912340 -549.887187978874 -0.455859410322 -549.389699586665 0.497488392209 -548.862676118599 0.527023468067 -550.547059966507 -1.684383847909 -550.426670808864 0.120389157644 -550.497634328036 -0.070963519173 -550.616759990566 -0.119125662530 -550.628644844418 -0.011884853852 -550.628949547475 -0.000304703057 -550.629166426605 -0.000216879130 -550.629173072448 -0.000006645843 -550.629174705141 -0.000001632694 -550.629174818898 -0.000000113756 -550.629174849562 -0.000000030664 -550.629174851743 -0.000000002182 -550.629174852373 -0.000000000630 -550.629174852427 -0.000000000054 -550.629174852431 -0.000000000004 -550.629174852 23 5.481723139562e+02 -2.455857540728e+03 7.730793500473e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31083735. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31076383. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 1.01D+03 2.46D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 5.75D+02 5.39D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 3.24D+00 2.36D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 4.50D-03 9.78D-03. 43 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 9.42D-07 1.38D-04. 9 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 6.50D-11 9.74D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 3.96D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.321 0.521 103.387 0.002 0.002 42.514 474.341 -13.127 222.598 0.013 0.008 64.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT529S 2017-07-25T12:08:34.000+02:00 -18.82917 -18.81073 -18.78924 -14.09013 -10.00681 -10.00224 -9.95069 -9.94564 -9.93902 -9.93209 -9.92242 -1.01934 -1.00985 -0.99644 -0.81074 -0.75204 -0.72473 -0.65548 -0.64986 -0.57754 -0.55076 -0.53766 -0.47397 -0.46960 -0.43892 -0.42263 -0.40331 -0.39731 -0.39388 -0.37689 -0.36995 -0.36237 -0.35195 -0.33945 -0.32903 -0.31778 -0.29651 -0.23319 -0.22333 -0.17496 -0.13807 -0.05336 -0.03194 0.00409 0.04913 0.08431 0.08838 0.10052 0.12793 0.13144 0.13807 0.14535 0.15857 0.16809 0.18238 0.18939 0.22108 0.22163 0.24846 0.26371 0.26382 0.28219 0.29564 0.32131 0.32605 0.34050 0.34261 0.34720 0.35711 0.37056 0.38352 0.38965 0.41059 0.41984 0.43114 0.44303 0.47380 0.49998 0.50307 0.52165 0.54237 0.54933 0.57383 0.60405 0.65028 0.66048 0.67444 0.68265 0.68958 0.71798 0.73334 0.76617 0.80477 0.85815 0.87349 0.91422 0.92058 0.95540 0.96869 0.97522 1.01109 1.04016 1.05836 1.10279 1.13004 1.16060 1.18755 1.25760 1.36742 1.37474 1.63309 1.68667 1.73411 22.23294 22.53605 22.53835 22.59488 22.61870 22.67434 22.75115 31.44585 41.47859 41.49050 41.51333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.404924 -0.397071 -0.247829 -0.074788 0.207995 0.062666 0.178251 0.041380 -0.840868 -0.335970 -0.255979 0.300139 0.235165 0.234511 0.262610 0.275526 0.379770 0.379415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.025154 -0.017655 -0.247829 -0.074788 0.207995 0.062666 0.178251 0.041380 -0.071052 -0.073360 0.019547 0.00000 1.96679747e+00 1.91563898e-01 -8.29808615e-05 1.59321075e+02 5.20542812e-01 1.03386683e+02 2.07474766e-03 1.92543017e-03 4.25140312e+01 -7.2308 0.0003 0.0006 0.0007 1.8947 11.0985 99.4860 105.8241 137.9658 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 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 99.4839 105.7880 137.9643 186.4352 233.2325 271.9121 282.5254 310.0656 339.2668 387.5184 417.4238 473.4064 514.2993 519.6070 605.2146 621.8318 706.4075 743.3924 759.4065 784.6936 825.6316 884.9553 968.6419 970.6882 1041.3951 1065.1487 1128.5862 1162.5060 1195.6231 1240.7564 1289.1368 1304.0240 1352.2398 1400.6416 1419.9484 1426.6212 1475.1209 1487.9527 1502.0210 1582.9700 1634.8505 2962.4089 3032.3655 3108.9615 3157.4941 3182.9872 3212.3001 3558.4164 2.7813 1.2984 4.0454 7.6887 7.7093 4.6288 3.0271 5.5981 5.3786 6.5682 1.1520 7.1682 6.1248 3.5707 4.7959 4.6742 6.3759 5.5627 7.6618 1.1262 1.4588 2.6871 2.7476 1.3087 1.4611 1.6332 1.5746 1.7770 2.3699 4.3838 1.5459 2.6424 9.4973 1.2652 3.1144 3.8466 1.2656 1.0436 4.2883 7.0995 6.0664 1.0406 1.0985 1.0936 1.0883 1.0971 1.0628 1.0654 0.0162 0.0086 0.0454 0.1575 0.2471 0.2016 0.1424 0.3171 0.3648 0.5811 0.1183 0.9465 0.9545 0.5680 1.0350 1.0649 1.8746 1.8112 2.6033 0.4086 0.5859 1.2399 1.5189 0.7265 0.9336 1.0918 1.1817 1.4149 1.9960 3.9763 1.5136 2.6474 10.2319 1.4623 3.6997 4.6125 1.6226 1.3614 5.7002 10.4815 9.5529 5.3804 5.9515 6.2281 6.3930 6.5487 6.4614 7.9483 0.1083 0.0405 0.3403 8.7792 0.9189 2.6104 1.3411 19.7648 2.1883 6.9311 146.4229 16.7977 8.3922 1.1052 1.9844 1.3205 10.6424 15.2312 12.0818 79.9366 69.1728 13.7543 6.8108 0.6238 1.8922 71.9632 402.4456 3.9036 166.6929 44.9525 77.6547 186.5950 130.9615 25.0232 71.9042 19.3800 58.5693 18.7493 23.4285 137.9061 134.3367 27.5703 19.9296 0.4065 0.4985 2.7988 72.4937 72.9618 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.31 -0.37 0.22 0.40 0.37 -0.21 0.40 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.64 0.34 -0.36 -0.19 -0.33 0.36 -0.20 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 0.27 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.28 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.23 0.17 0.06 -0.40 -0.17 -0.06 -0.40 0.00 0.00 -0.11 0.00 0.00 -0.28 0.00 0.00 0.22 0.00 0.00 0.43 -0.14 -0.21 0.00 0.12 0.08 0.00 -0.19 0.46 0.00 0.12 0.08 0.00 0.01 -0.04 0.00 -0.01 -0.14 0.00 0.08 -0.02 0.00 0.01 -0.17 0.00 -0.13 0.08 0.00 0.12 -0.07 0.00 0.08 -0.16 0.00 -0.27 0.01 0.00 -0.12 0.17 0.00 -0.13 0.18 0.00 0.18 -0.05 0.00 0.16 -0.24 0.00 -0.16 -0.43 0.00 0.05 0.13 0.00 0.00 0.00 0.32 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.40 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.30 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 0.03 0.00 0.00 0.09 -0.08 -0.10 0.08 0.08 0.10 0.08 0.00 0.00 0.52 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 -0.34 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 -0.23 0.00 0.00 0.35 0.00 0.00 0.17 0.00 0.00 0.19 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