Gaussian 09 GINC-KIMIK2032 CBGUSER 000080328 EM64L-G09RevD.01 12-Jun-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 144.14999999999998 0 1 AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19910.inp" -scrdir="/scratch/" chk=000080328.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 000080328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 7 10 6 4 5 6 11 5 12 13 14 15 7 8 9 16 10 17 18 1.7125 1.7123 1.2486 1.4802 1.4804 1.5139 1.0849 1.5005 1.0838 1.0829 1.0833 1.0832 1.427 1.3776 1.4248 1.0827 1.3775 1.0823 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 5 6 3 3 5 5 12 3 3 4 4 14 2 2 3 1 1 6 7 7 9 8 8 10 1 1 9 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 6 11 6 11 11 12 13 12 13 13 14 15 14 15 15 3 7 7 6 8 8 9 16 16 10 17 17 9 18 18 91.8046 117.6679 116.7495 117.6983 117.8695 115.2258 117.8507 120.5251 117.575 117.0936 113.7923 119.096 117.9258 117.6313 117.742 114.2598 115.5808 125.9878 118.4309 119.1114 112.035 128.8536 112.0566 124.318 123.6254 112.0629 124.5831 123.354 112.0409 120.3392 127.6199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 6 6 11 11 6 6 11 11 4 4 5 5 11 11 12 12 13 13 2 2 3 3 1 1 6 6 7 7 16 16 8 8 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 8 9 18 12 13 12 13 14 15 14 15 2 7 2 7 2 7 14 15 14 15 1 8 1 8 9 16 9 16 10 17 10 17 1 18 1 18 179.9788 -0.0075 0.0077 -179.9992 144.7484 -2.522 1.3172 -145.9532 1.1752 -144.6324 146.4708 0.6632 -25.3555 154.8841 -95.1834 85.0562 118.6214 -61.1391 -143.0774 -0.0117 -1.9643 141.1014 0.2795 -179.7368 -179.9876 -0.0039 0.0054 -179.9897 -179.9792 0.0256 0.0004 179.996 179.9956 -0.0089 -0.006 -179.9984 179.9983 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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= 16164 LenC2= 3075 LenP2D= 10806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00862 0.01896 0.01979 0.02102 0.02126 0.02139 0.02206 0.02540 0.03242 0.03354 0.03423 0.03990 0.04032 0.04420 0.10112 0.10580 0.10862 0.14218 0.15683 0.15998 0.16052 0.16676 0.17120 0.19344 0.22125 0.23982 0.25337 0.26108 0.26625 0.28205 0.30018 0.32317 0.33288 0.34597 0.35487 0.35561 0.35625 0.35653 0.35696 0.35713 0.35854 0.36188 0.41007 0.42503 0.46798 0.51866 0.84344 RFO step: Lambda=-2.67735397D-07. 1 2 3 0.00200673 0.00000316 0.00000000 0.00000143 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42885 3.37137 2.41011 2.93394 2.93223 2.83024 2.06387 2.86702 2.06625 2.06617 2.06635 2.06610 2.78534 2.64205 2.71252 2.06441 2.62830 2.06438 2.05819 1.56877 2.04209 2.03943 2.04365 2.04081 2.04830 2.04154 2.01205 2.08142 2.04412 2.02474 2.01157 2.04189 2.04330 2.08121 2.02511 2.10983 2.10771 2.06564 2.06168 1.93318 2.28832 1.98750 2.14922 2.14646 1.97012 2.16097 2.15209 1.96520 2.07904 2.23895 3.14111 0.00047 -0.00094 3.14111 2.49975 0.02704 -0.06119 -2.53390 -0.02928 -2.50247 2.53670 0.06351 0.58797 -2.55130 -0.57378 2.57013 -3.13726 0.00665 -2.58967 -0.00095 0.00017 2.58889 -0.00753 3.13288 3.13175 -0.01103 0.00009 3.14089 -3.14038 0.00041 -0.00082 3.14102 3.14157 0.00023 0.00118 -3.14092 -3.14067 0.00042 0.00001 0.00000 -0.00009 -0.00008 -0.00004 0.00002 0.00000 -0.00009 -0.00002 -0.00002 -0.00003 0.00000 -0.00013 -0.00016 0.00005 0.00000 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00006 -0.00003 -0.00014 0.00003 0.00012 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00045 0.00033 -0.00008 -0.00020 0.00020 -0.00004 -0.00004 -0.00012 -0.00004 -0.00001 -0.00004 0.00001 0.00020 -0.00009 -0.00001 0.00001 -0.00007 0.00000 -0.00001 -0.00012 0.00012 0.00006 -0.00002 -0.00013 0.00000 -0.00002 -0.00007 -0.00001 -0.00019 0.00012 0.00006 -0.00016 0.00022 0.00002 -0.00007 -0.00006 -0.00001 0.00007 -0.00034 -0.00001 0.00034 0.00004 -0.00003 -0.00001 0.00009 -0.00003 -0.00006 -0.00001 -0.00021 0.00022 0.00004 -0.00004 -0.00003 -0.00004 0.00005 -0.00005 -0.00026 -0.00036 -0.00006 0.00020 -0.00033 -0.00007 -0.00261 -0.00307 -0.00258 -0.00305 -0.00227 -0.00273 -0.00002 0.00029 -0.00012 0.00019 -0.00055 -0.00046 -0.00008 0.00001 0.00010 -0.00013 0.00002 -0.00021 -0.00013 0.00005 0.00010 0.00027 0.00009 0.00010 -0.00007 -0.00007 -0.00007 0.00000 -0.00007 -0.00008 -0.00034 0.00008 0.00006 -0.00013 -0.00003 -0.00004 -0.00002 0.00000 -0.00030 -0.00025 0.00011 0.00001 -0.00008 0.00000 0.00000 0.00000 0.00003 -0.00014 0.00001 -0.00004 0.00007 -0.00011 -0.00010 -0.00008 0.00016 0.00010 0.00015 0.00002 0.00004 0.00006 -0.00019 0.00011 0.00017 -0.00027 -0.00030 0.00007 0.00023 -0.00003 0.00009 -0.00006 0.00002 -0.00002 0.00000 -0.00005 -0.00012 0.00017 0.00061 0.00008 0.00056 0.00031 0.00008 0.00020 0.00011 0.00023 0.00005 0.00014 0.00014 0.00023 -0.00001 -0.00063 -0.00006 -0.00068 -0.00011 -0.00073 0.00005 -0.00016 0.00041 0.00020 0.00186 0.00253 0.00248 0.00315 -0.00069 0.00016 -0.00132 -0.00047 0.00114 0.00042 0.00029 -0.00043 -0.00106 -0.00078 -0.00034 -0.00006 0.00038 0.00034 -0.00014 -0.00028 -0.00013 0.00004 0.00003 -0.00025 -0.00006 -0.00005 -0.00007 0.00001 -0.00010 -0.00034 0.00010 0.00003 -0.00015 0.00000 -0.00002 -0.00013 0.00016 -0.00007 -0.00002 -0.00017 0.00007 -0.00013 -0.00017 -0.00009 -0.00003 0.00022 0.00021 -0.00014 0.00026 0.00009 -0.00026 0.00005 0.00016 -0.00021 -0.00064 0.00006 0.00058 0.00001 0.00006 -0.00007 0.00011 -0.00005 -0.00006 -0.00006 -0.00033 0.00039 0.00065 0.00004 0.00053 0.00028 0.00014 0.00016 -0.00015 -0.00013 -0.00001 0.00034 -0.00020 0.00016 -0.00261 -0.00370 -0.00264 -0.00373 -0.00237 -0.00346 0.00003 0.00012 0.00030 0.00039 0.00132 0.00207 0.00240 0.00316 -0.00059 0.00003 -0.00130 -0.00068 0.00102 0.00047 0.00039 -0.00016 -0.00096 -0.00068 -0.00042 -0.00014 3.42923 3.37170 2.40997 2.93367 2.93210 2.83028 2.06390 2.86677 2.06618 2.06611 2.06629 2.06611 2.78524 2.64172 2.71261 2.06443 2.62815 2.06438 2.05817 1.56864 2.04225 2.03935 2.04364 2.04064 2.04838 2.04142 2.01189 2.08133 2.04409 2.02496 2.01178 2.04176 2.04356 2.08130 2.02485 2.10988 2.10787 2.06544 2.06104 1.93324 2.28890 1.98752 2.14928 2.14639 1.97023 2.16092 2.15203 1.96514 2.07870 2.23934 -3.14143 0.00051 -0.00041 3.14139 2.49989 0.02720 -0.06134 -2.53403 -0.02929 -2.50213 2.53651 0.06367 0.58535 -2.55501 -0.57642 2.56640 -3.13964 0.00319 -2.58964 -0.00083 0.00047 2.58928 -0.00621 3.13495 3.13415 -0.00787 -0.00050 3.14092 3.14150 -0.00027 0.00019 3.14149 -3.14122 0.00007 0.00021 3.14158 -3.14109 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000039 0.008494 0.002007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.699719e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 7 10 6 4 5 6 11 5 12 13 14 15 7 8 9 16 10 17 18 1.8145 1.7841 1.2754 1.5526 1.5517 1.4977 1.0922 1.5172 1.0934 1.0934 1.0935 1.0933 1.4739 1.3981 1.4354 1.0924 1.3908 1.0924 1.0891 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 4 4 5 5 6 3 3 5 5 12 3 3 4 4 14 2 2 3 1 1 6 7 7 9 8 8 10 1 1 9 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 6 11 6 11 11 12 13 12 13 13 14 15 14 15 15 3 7 7 6 8 8 9 16 16 10 17 17 9 18 18 89.8839 117.003 116.8506 117.0926 116.9298 117.3592 116.9718 115.2821 119.2567 117.1193 116.009 115.2546 116.9919 117.0725 119.2445 116.0303 120.8843 120.763 118.3525 118.1255 110.7633 131.1112 113.8756 123.1411 122.9832 112.8797 123.8147 123.3057 112.5974 119.12 128.2826 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 7 7 6 6 11 11 6 6 11 11 4 4 5 5 11 11 12 12 13 13 2 2 3 3 1 1 6 6 7 7 16 16 8 8 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 8 9 18 12 13 12 13 14 15 14 15 2 7 2 7 2 7 14 15 14 15 1 8 1 8 9 16 9 16 10 17 10 17 1 18 1 -180.0279 0.0268 -0.0537 179.9724 143.2252 1.5494 -3.506 -145.1818 -1.6776 -143.3811 145.3424 3.6389 33.6881 -146.179 -32.8753 147.2576 -179.752 0.3809 -148.377 -0.0546 0.01 148.3324 -0.4312 179.501 179.4361 -0.6317 0.0054 179.9595 180.0693 0.0235 -0.047 179.9674 -180.0012 0.0132 0.0673 180.0383 -179.947 -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 0 144.14999999999998 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-0.12317 -0.29247 0.70910 0.72826 0.21227 0.43457 -0.04419 -0.12508 1.03031 0.03634 -0.00095 0.00193 0.01026 -0.01342 0.02281 0.01486 -0.00232 0.00663 -0.00026 -0.00193 -0.00105 -0.01148 -0.00040 -0.00222 -0.00022 -0.00035 0.00186 0.00110 -0.00109 0.00096 0.00034 0.00001 0.00041 0.00002 -0.00279 0.00018 -0.00149 -0.00003 0.01557 -0.00197 -0.00850 0.01024 0.00102 -0.01714 0.00576 0.01418 -0.02545 -0.02817 -0.00876 0.02864 0.13139 -0.00004 0.03986 0.08806 -0.06729 0.05997 0.05514 -0.05877 -0.03180 -0.01805 0.00473 0.00023 0.00099 0.02658 0.00619 0.00717 0.00625 0.01644 -0.10087 0.29872 0.02810 0.01082 -0.33007 -0.47535 -0.63115 0.45711 -0.01593 0.37114 -0.15561 -0.50535 0.13784 0.74100 0.10499 0.01197 -0.14394 -0.29914 -0.18514 0.28540 -0.43659 0.07045 0.04036 -1.12798 0.27441 -2.79258 -0.56659 -0.10666 2.19549 -0.28861 -0.14769 0.45373 -0.52579 0.02496 0.40360 0.51677 -0.32140 -1.27985 -0.27821 -0.28142 -0.04651 -0.28261 2.22220 2.13145 0.03758 -0.12220 -0.86235 0.33290 0.02972 0.69004 -0.51578 -0.09877 0.30436 -0.25599 -1.19922 0.35940 0.23034 0.25090 -2.04217 -2.52546 -0.90311 -1.11372 -0.01734 0.38730 -3.56666 0.02611 0.00271 0.13294 -0.05475 0.23542 -0.07214 -0.03468 0.00825 0.01836 -0.00898 0.00621 -0.05405 0.08631 0.02601 0.04802 -0.00004 0.00002 -0.00011 -0.00020 0.00000 0.00014 -0.00031 -0.00009 -0.00007 -0.00005 -0.00050 0.00017 0.00009 0.00001 0.00108 0.03249 -0.00218 -0.06686 -0.00590 0.08892 0.02019 -0.02134 0.14851 -0.04422 -0.06672 0.08639 0.09042 0.14243 0.08517 -0.06606 0.09158 -0.05083 -0.02280 0.00813 -0.00843 -0.01455 0.01440 -0.00051 0.00011 0.00435 -0.00083 -0.00016 0.00676 0.00051 0.07920 0.06231 0.00640 -0.01999 0.00261 -0.02335 -0.06918 0.00765 -0.07942 -0.01027 0.05144 -0.06563 0.00155 0.07814 0.08968 -0.06637 -0.09563 -0.02541 0.00837 0.02870 0.03742 -0.07927 0.03065 -0.02074 0.02361 0.09447 0.02642 -0.07913 -0.00391 -0.01632 -0.06263 0.08157 0.06067 0.02342 0.01445 -0.02571 0.01182 -0.04009 0.02809 -0.07627 -0.01990 -0.07770 0.02802 0.04415 0.01305 -0.08667 0.00647 0.02692 0.11657 -0.05147 -0.10924 -0.09599 -0.01123 -0.04304 -0.13180 0.28289 -0.14891 -0.30966 0.69917 0.62820 -0.50881 -0.79331 0.06640 0.23239 -0.63579 -0.06234 -0.00110 -0.01349 -0.01969 0.04946 0.01315 0.01882 0.00410 -0.01132 -0.00034 0.00061 0.00757 0.00502 -0.00211 0.00923 0.00019 -0.00014 0.00127 0.00033 -0.00076 -0.00144 0.00059 0.00031 0.00025 0.00007 0.00221 -0.00235 0.00042 -0.00005 0.00393 0.00898 -0.00539 -0.00418 -0.02263 -0.00436 -0.01145 -0.01016 0.04121 0.00346 -0.01505 0.03883 0.07550 0.11231 0.07713 -0.03833 0.06538 -0.04106 -0.01393 -0.00373 -0.01787 -0.02614 0.02030 -0.00131 0.00203 0.02025 0.00420 0.00384 0.08578 0.01295 0.33673 0.33549 0.02619 -0.08447 -0.29072 -0.36773 -0.59919 0.32263 -0.50102 -0.26588 0.54447 -0.67258 0.07758 0.48008 0.78061 -0.70698 -0.68988 -0.10598 0.32565 -0.12537 0.64832 -0.98718 0.38657 -0.00157 0.21740 1.65527 0.84770 -1.01460 -0.76575 -0.50289 -0.48191 1.39204 1.38886 0.06481 -0.46318 -0.96067 0.28493 0.07854 1.11010 -0.17175 0.14518 -2.50907 -0.84304 -0.21091 0.53675 -1.48244 -0.06001 0.30664 -0.38988 0.32409 0.53687 -0.25299 0.04119 -0.13793 0.07351 -0.67128 0.45700 0.61590 -2.00552 -2.13964 1.64728 2.83331 -0.24300 -0.66726 1.96109 0.23313 0.00535 -0.05080 0.22315 -0.20421 -0.01262 -0.03557 -0.03013 0.07460 0.00559 0.00127 -0.07923 -0.00454 0.01432 -0.04179 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74104 1.22735 0.97765 1.00682 1.10055 0.82149 1.79189 1.80126 1.80467 0.21101 0.20899 0.20929 0.62683 0.75544 0.78744 0.25615 0.48820 0.76588 1.13251 0.85916 0.97641 0.85560 1.31231 1.09108 0.97401 0.42236 0.22484 0.34998 1.17412 0.81418 0.73698 0.50718 0.87273 0.92691 0.90906 0.04017 0.11060 0.13923 1.17414 0.81436 0.73292 0.58922 0.87158 0.92301 0.92245 0.12167 0.16088 0.21226 1.17416 0.81437 0.73609 0.56825 0.90790 0.90740 0.89824 0.17306 0.18420 0.15894 1.17453 0.81376 0.79238 0.28164 0.93103 0.87499 0.70171 -0.06258 0.09266 0.15248 1.17425 0.81384 0.74533 0.66525 0.90871 0.90310 0.86443 -0.05502 -0.03068 0.30745 1.17436 0.81401 0.75451 0.54646 0.92292 0.92905 0.77466 0.05567 0.09294 0.20666 1.17437 0.81417 0.75724 0.45487 0.91043 0.92535 0.79447 0.03259 0.07111 0.22771 1.17435 0.81414 0.76396 0.61901 0.94353 0.88609 0.81532 0.18321 0.05465 0.29046 0.51835 0.21496 0.51841 0.23933 0.51333 0.22032 0.51660 0.23732 0.51874 0.23273 0.51501 0.20809 0.51515 0.22774 0.51015 0.20975 1.8284 -3.6884 -0.2498 4.1243 -56.6360 -68.5542 -66.3391 3.3952 1.4247 1.8531 7.2071 -4.7111 -2.4960 3.3952 1.4247 1.8531 2.7335 -38.8033 -6.2372 -0.6536 -11.2252 -1.3871 -17.3181 -4.7730 -4.6093 -1.5879 -1618.1741 -510.2564 -124.2129 -51.5025 30.2958 -52.2255 -3.8350 -9.1967 -8.4948 -367.6053 -336.5996 -107.0440 14.8863 -5.0188 -14.9862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.023988 0.000000 4.214361 2.414673 0.000000 5.363624 2.959054 1.552576 0.000000 5.372169 2.956460 1.551671 1.517162 0.000000 2.825996 1.275376 1.497699 2.600987 2.601454 0.000000 1.814470 2.392089 2.551914 3.873313 3.878187 1.473937 0.000000 2.654371 3.727588 3.115765 4.531445 4.535200 2.614798 1.398114 0.000000 2.650317 4.741063 4.528311 5.922944 5.929063 3.816214 2.374799 1.435403 0.000000 1.784050 4.565975 5.057087 6.379760 6.388310 3.973546 2.542050 2.355252 1.390838 0.000000 4.525354 3.362650 1.092154 2.266060 2.266165 2.222464 2.719342 2.749233 4.175705 4.983435 0.000000 6.182556 4.000444 2.268467 1.093410 2.262475 3.501174 4.596797 5.011127 6.406002 7.019525 2.542481 0.000000 5.277196 2.642144 2.248533 1.093368 2.238204 2.721771 4.066294 4.957398 6.257991 6.503578 3.134143 1.854583 0.000000 5.291515 2.636932 2.247470 2.237744 1.093467 2.722369 4.074003 4.963246 6.267753 6.517548 3.134432 3.152486 2.513223 0.000000 6.195699 3.997321 2.267822 2.262277 1.093333 3.502152 4.604376 5.017644 6.416394 7.033436 2.543283 2.585672 3.152523 1.854818 0.000000 3.712326 4.219242 2.916188 4.288627 4.288898 2.970957 2.195031 1.092438 2.227356 3.382252 2.195844 4.571504 4.919980 4.920606 4.572720 0.000000 3.703533 5.791645 5.325023 6.717824 6.723317 4.797437 3.403990 2.235855 1.092421 2.190071 4.796040 7.083960 7.141301 7.150086 7.093639 2.638075 0.000000 2.502048 5.476066 6.136549 7.438556 7.448232 5.001911 3.603941 3.409525 2.235545 1.089146 6.070360 8.086137 7.509393 7.525341 8.101974 4.392766 2.666094 0.000000 2.8466958 0.6769384 0.5721098 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 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= 16164 LenC2= 3050 LenP2D= 10625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.84D-03 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -781.983617569343 -781.949624225539 0.033993343804 -782.174018104297 -0.224393878758 -782.118122461721 0.055895642576 -782.256197290739 -0.138074829018 -782.274469416002 -0.018272125262 -782.275113155841 -0.000643739840 -782.275258373984 -0.000145218143 -782.275286886674 -0.000028512689 -782.275287612085 -0.000000725411 -782.275361162900 -0.000073550815 -782.275361260812 -0.000000097913 -782.275361184479 0.000000076333 -782.275361297949 -0.000000113470 -782.275361303471 -0.000000005522 -782.275361303798 -0.000000000327 -782.275361303870 -0.000000000072 -782.275361303887 -0.000000000017 -782.275361303875 0.000000000011 -782.275361304 19 7.802322910962e+02 -2.986331079277e+03 8.511208272338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080147. 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. 7.19361788e-01 -1.45111370e+00 -9.82640299e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012734963 0.058305983 0.011400708 0.008491444 0.038316017 0.010490062 0.034009479 0.009813260 -0.022959807 -0.031390112 0.009873784 0.001757644 -0.008016781 -0.030991290 0.025030904 -0.037080461 -0.018780268 -0.014641488 -0.016787938 -0.011600960 -0.004078613 0.007592169 -0.017622569 -0.002511780 -0.000626955 -0.013672790 -0.002718161 0.024846102 -0.009952956 0.001305089 0.003360303 -0.004889069 -0.005851350 -0.005326744 -0.001285033 -0.004173642 0.002405557 0.008034096 -0.000555342 0.003392879 0.000943766 0.006441120 -0.000708694 -0.008443060 0.001403927 -0.004763907 -0.003779563 -0.000585729 0.003058501 -0.005645327 -0.000634954 0.004810194 0.001375978 0.000881410 0.058305983 0.016067932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.298092250145 -782.298107371854 -0.000015121709 -782.298106731271 0.000000640583 -782.298107694664 -0.000000963392 -782.298107710325 -0.000000015662 -782.298107730891 -0.000000020565 -782.298107731921 -0.000000001030 -782.298107732016 -0.000000000095 -782.298107732018 -0.000000000002 -782.298107732021 -0.000000000003 -782.298107732 10 7.793430837422e+02 -2.953502322497e+03 8.353254013719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. 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 -88.129195 -18.747604 -9.993535 -9.947802 -9.945972 -9.932648 -9.927546 -9.923920 -9.912397 -9.912195 -7.730291 -5.751984 -5.747173 -5.742336 -0.943459 -0.818921 -0.790904 -0.692839 -0.686500 -0.609514 -0.544829 -0.538730 -0.517270 -0.484808 -0.476123 -0.435604 -0.409895 -0.381878 -0.373151 -0.369025 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105.844209 495.271830 7.793430837422D+02 PT796.700S 2017-06-12T00:28:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.418048 -0.198257 -0.231158 -0.522487 -0.522619 0.247401 -0.296672 -0.271234 -0.162320 -0.544718 0.266691 0.242262 0.266350 0.246078 0.248531 0.276893 0.257110 0.280101 0.00000 -9.93265 -9.92755 -9.92392 -9.91240 -9.91219 -7.73029 -5.75198 -5.74717 -5.74234 -0.94346 -0.81892 -0.79090 -0.69284 -0.68650 -0.60951 -0.54483 -0.53873 -0.51727 -0.48481 -0.47612 -0.43560 -0.40990 -0.38188 -0.37315 -0.36903 -0.36361 -0.33636 -0.33632 -0.32090 -0.31602 -0.27561 -0.25927 -0.24096 -0.22554 -0.20641 -0.10213 -0.02386 -0.00365 0.02268 0.04250 0.07817 0.08847 0.09559 0.10793 0.11389 0.12927 0.13280 0.14354 0.18513 0.21299 0.21919 0.22313 0.23528 0.24774 0.25934 0.26188 0.27438 0.27908 0.28544 0.28672 0.29732 0.32202 0.34080 0.34168 0.36006 0.36931 0.37011 0.37722 0.39263 0.40563 0.41917 0.42151 0.43193 0.45584 0.47602 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0.07587 -0.00010 -0.01855 -0.07417 0.02136 0.00861 -0.03996 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74109 1.22727 0.97869 1.00654 1.10263 0.85574 1.79040 1.80010 1.80404 0.21148 0.20984 0.20966 0.60359 0.73062 0.77464 0.29973 0.57558 0.75029 1.13254 0.85915 0.97555 0.86632 1.31309 1.05181 0.99836 0.44250 0.26416 0.33627 1.17422 0.81417 0.73346 0.57304 0.83011 0.91917 0.91187 0.00914 0.18059 0.16639 1.17427 0.81436 0.73792 0.59737 0.83644 0.94273 0.88657 0.13257 0.21435 0.13737 1.17427 0.81436 0.73788 0.59716 0.84531 0.94256 0.87840 0.14044 0.21997 0.12334 1.17460 0.81384 0.79266 0.30562 0.91374 0.83490 0.72846 -0.07225 0.07562 0.13431 1.17445 0.81387 0.74385 0.68715 0.87948 0.85066 0.84745 -0.04798 0.05440 0.24371 1.17440 0.81407 0.75578 0.53278 0.91389 0.89479 0.79785 0.06277 0.11511 0.18962 1.17441 0.81420 0.75760 0.46211 0.90477 0.88959 0.81766 0.03902 0.07574 0.20590 1.17446 0.81415 0.76035 0.64556 0.91835 0.86390 0.80554 0.17865 0.11054 0.24413 0.51868 0.24595 0.51337 0.24288 0.50884 0.22310 0.50872 0.22297 0.51340 0.24293 0.51225 0.23877 0.51066 0.23912 0.50693 0.22378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.328075 -0.239740 -0.312155 -0.473940 -0.473686 0.298492 -0.247030 -0.251054 -0.140996 -0.515616 0.235365 0.243744 0.268063 0.268305 0.243667 0.248985 0.250225 0.269295 0.00000 4.53687723e-01 -1.32033942e+00 -7.35042991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1532 -3.3560 -1.8683 4.0103 -54.4573 -66.1061 -68.6445 3.3752 0.7265 0.0098 8.6120 -3.0368 -5.5752 3.3752 0.7265 0.0098 -0.2644 -17.7057 -37.7649 -9.9473 -6.5812 -18.8363 -18.2273 -5.8425 -22.3452 8.2572 -1838.8568 -409.0289 -229.1432 -54.7143 39.1564 -78.8169 -63.1526 36.1607 -67.3146 -378.3529 -375.1584 -109.0294 -7.5019 9.5713 -25.8196 0 -782.2981077 5.297E-9 7.323E-5 6.4028031,-2.2577549,-4.1450482,2.5093985,0.540106,0.0072619 C01 [X(C8H8O1S1)] 0.4536877 -1.3203394 -0.735043 @ -0.000022662 0.000046459 0.000027087 -0.000009166 -0.000082682 -0.000038601 -0.000031471 -0.000021477 0.000020566 0.000041030 -0.000068272 0.000075182 0.000010844 0.000093445 -0.000089966 0.000141930 0.000243552 -0.000000226 -0.000068385 -0.000288711 -0.000066166 -0.000122682 0.000138956 0.000100658 0.000055617 0.000087491 -0.000024922 0.000013585 -0.000098250 -0.000022406 -0.000042606 -0.000009992 -0.000013349 0.000016503 -0.000000170 0.000023707 0.000012577 -0.000019304 0.000026561 0.000001020 -0.000041426 -0.000010428 0.000010330 -0.000004989 -0.000003516 0.000022097 -0.000009528 -0.000015917 -0.000009481 0.000009198 -0.000012024 -0.000019080 0.000025702 0.000023758 144.14999999999998 AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000080328 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.14999999999998 0 1 AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9579.inp" -scrdir="/scratch/" chk=000080328-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 000080328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000240 0.000075 0.024846 0.008449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.985104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.5357381763 124 284 124 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 0 144.14999999999998 AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.023989 0.000000 4.214361 2.414673 0.000000 5.363624 2.959054 1.552576 0.000000 5.372170 2.956461 1.551672 1.517162 0.000000 2.825996 1.275376 1.497698 2.600987 2.601455 0.000000 1.814470 2.392089 2.551914 3.873313 3.878188 1.473937 0.000000 2.654371 3.727588 3.115764 4.531444 4.535200 2.614797 1.398114 0.000000 2.650318 4.741063 4.528311 5.922944 5.929063 3.816214 2.374799 1.435403 0.000000 1.784049 4.565975 5.057087 6.379759 6.388310 3.973546 2.542049 2.355252 1.390838 0.000000 4.525354 3.362650 1.092154 2.266059 2.266165 2.222464 2.719342 2.749233 4.175705 4.983435 0.000000 6.182556 4.000443 2.268467 1.093410 2.262474 3.501174 4.596797 5.011127 6.406002 7.019525 2.542481 0.000000 5.277197 2.642145 2.248532 1.093367 2.238204 2.721771 4.066295 4.957398 6.257992 6.503578 3.134143 1.854583 0.000000 5.291516 2.636932 2.247470 2.237745 1.093468 2.722369 4.074003 4.963246 6.267754 6.517548 3.134432 3.152486 2.513224 0.000000 6.195699 3.997320 2.267822 2.262277 1.093332 3.502151 4.604376 5.017644 6.416394 7.033435 2.543283 2.585671 3.152522 1.854818 0.000000 3.712326 4.219242 2.916188 4.288627 4.288899 2.970957 2.195031 1.092437 2.227356 3.382251 2.195845 4.571505 4.919980 4.920607 4.572720 0.000000 3.703533 5.791646 5.325022 6.717824 6.723317 4.797437 3.403990 2.235856 1.092421 2.190072 4.796041 7.083961 7.141301 7.150086 7.093639 2.638075 0.000000 2.502048 5.476066 6.136548 7.438555 7.448232 5.001911 3.603940 3.409525 2.235544 1.089146 6.070360 8.086137 7.509393 7.525341 8.101974 4.392765 2.666094 0.000000 C8H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3,8.3,9.1/rA:18SO1CCCC3C3C3C3C3HHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.8466958 0.6769384 0.5721098 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= 16164 LenC2= 3050 LenP2D= 10625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.84D-03 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -782.029303696940 -781.927634426665 0.101669270275 -782.159649770843 -0.232015344178 -782.053671404596 0.105978366247 -782.277604229575 -0.223932824978 -782.295846235508 -0.018242005933 -782.297776905341 -0.001930669833 -782.297970926130 -0.000194020789 -782.298002904805 -0.000031978675 -782.298007847021 -0.000004942216 -782.298128240240 -0.000120393219 -782.298128235732 0.000000004508 -782.298128236632 -0.000000000901 -782.298128372772 -0.000000136140 -782.298128390759 -0.000000017988 -782.298128391751 -0.000000000991 -782.298128391795 -0.000000000044 -782.298128391822 -0.000000000028 -782.298128391809 0.000000000013 -782.298128392 19 7.793430013670e+02 -2.953502216371e+03 8.353253484363e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. 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=31067815. 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= 3.59D+02 1.52D+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= 9.05D+01 2.85D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 5.04D-01 9.38D-02. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 3.83D-04 2.09D-03. 41 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 8.82D-08 4.12D-05. 6 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 1.17D-11 7.31D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 8.95D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.735 4.979 103.203 0.089 -0.074 55.363 281.739 27.267 254.124 0.398 -0.135 85.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT451.500S 2017-06-12T00:30:47.000+02:00 -88.12920 -18.74760 -9.99353 -9.94781 -9.94598 -9.93265 -9.92755 -9.92392 -9.91240 -9.91220 -7.73030 -5.75199 -5.74718 -5.74234 -0.94345 -0.81892 -0.79090 -0.69284 -0.68650 -0.60951 -0.54483 -0.53873 -0.51727 -0.48481 -0.47612 -0.43560 -0.40989 -0.38188 -0.37315 -0.36903 -0.36361 -0.33636 -0.33632 -0.32090 -0.31602 -0.27561 -0.25927 -0.24096 -0.22554 -0.20641 -0.10213 -0.02386 -0.00365 0.02269 0.04249 0.07817 0.08846 0.09559 0.10793 0.11388 0.12927 0.13281 0.14355 0.18514 0.21300 0.21919 0.22313 0.23529 0.24772 0.25934 0.26187 0.27437 0.27909 0.28543 0.28673 0.29733 0.32202 0.34080 0.34170 0.36005 0.36931 0.37009 0.37723 0.39265 0.40562 0.41917 0.42149 0.43194 0.45586 0.47606 0.49071 0.50271 0.51404 0.54098 0.58885 0.59047 0.60627 0.63436 0.67922 0.72554 0.76856 0.80031 0.85512 0.86789 0.89357 0.90661 0.90685 0.94930 0.97626 1.02335 1.09326 1.10273 1.11871 1.14334 1.15802 1.20324 1.23676 1.30246 1.38788 1.67832 5.07915 5.10978 5.21847 7.42015 22.30350 22.44154 22.52124 22.55310 22.60247 22.62335 22.64815 22.71389 41.55374 191.67909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.328134 -0.239742 -0.312263 -0.473930 -0.473714 0.298560 -0.247177 -0.250948 -0.140982 -0.515655 0.235435 0.243757 0.268057 0.268322 0.243670 0.248969 0.250219 0.269287 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O C C C C C C C C 0.328134 -0.239742 -0.076827 0.037884 0.038278 0.298560 -0.247177 -0.001979 0.109236 -0.246368 0.00000 3.53368731e-01 1.53766446e+00 8.30440075e-03 1.54735246e+02 4.97857013e+00 1.03203234e+02 8.88747050e-02 -7.41435222e-02 5.53628836e+01 -10.4209 0.0009 0.0018 0.0021 4.5324 8.8791 41.0739 57.6438 137.6697 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 40.4599 57.6132 137.6661 169.7732 261.3496 266.2678 288.2253 441.2582 447.3770 562.0364 624.3059 680.6067 706.2181 718.0624 722.9740 787.6497 792.7499 809.4952 839.6029 845.5829 878.6606 918.4104 948.7518 1044.4260 1063.3046 1079.5752 1084.4719 1087.7567 1095.2843 1178.3885 1199.8127 1208.2773 1243.9009 1340.2688 1383.7791 1423.2960 1442.9865 1454.8016 1524.7880 1555.3747 3100.6346 3107.0651 3159.1969 3174.4571 3191.5932 3207.5896 3226.0877 3232.6631 2.8439 5.4757 4.7548 5.0857 5.9174 2.9156 5.6842 8.6230 5.5065 2.9638 6.8794 5.3517 3.6312 2.8153 1.3925 1.3739 2.6063 2.4495 1.3047 4.5612 1.7433 1.3896 4.6253 1.2297 1.5155 1.1750 1.3694 1.2263 1.2180 1.3712 1.7396 3.3548 1.6486 2.3495 2.2349 1.0876 1.3714 6.2368 5.7798 7.3520 1.0500 1.0611 1.0914 1.0893 1.0974 1.1182 1.1160 1.1002 0.0027 0.0107 0.0531 0.0864 0.2381 0.1218 0.2782 0.9892 0.6493 0.5516 1.5798 1.4606 1.0670 0.8553 0.4288 0.5022 0.9650 0.9457 0.5419 1.9215 0.7930 0.6906 2.4530 0.7903 1.0096 0.8068 0.9489 0.8549 0.8609 1.1218 1.4755 2.8857 1.5029 2.4866 2.5214 1.2980 1.6824 7.7771 7.9173 10.4792 5.9476 6.0356 6.4178 6.4676 6.5863 6.7785 6.8433 6.7738 0.5321 1.8080 1.7592 0.0350 8.2299 0.4426 2.8026 2.7772 2.4403 0.5044 3.8638 1.3128 12.3429 55.9233 60.0251 0.6432 2.1634 17.4552 11.7742 4.3162 6.9207 0.0130 120.6495 5.8186 42.5157 14.8925 5.7522 0.0951 8.5484 0.2498 14.7591 10.9050 136.0443 3.7594 118.5440 12.1467 11.9715 99.4396 35.1335 117.4314 15.9227 11.3932 7.9118 5.5852 4.3722 0.4065 10.7108 0.7707 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.17 -0.11 -0.16 -0.11 0.11 0.16 -0.11 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.42 -0.19 -0.27 -0.01 -0.18 -0.26 -0.31 0.17 0.26 -0.31 0.19 0.27 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 -0.31 0.00 0.00 0.06 0.07 -0.12 0.13 -0.06 0.11 0.13 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 0.22 0.12 -0.20 0.29 0.11 -0.19 -0.02 -0.11 0.19 -0.02 -0.11 0.19 0.30 0.00 0.00 -0.41 0.00 0.00 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