Gaussian 09 GINC-KIMIK2073 CBGUSER 000291818 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.1674 0 1 AuxInfo=1/0/N:11,12,9,7,8,5,10,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s6;s7s8;s2s3;s10;s1;s5;s7;s8;s3;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20191.inp" -scrdir="/scratch/" chk=000291818.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 6 12 10 4 10 16 5 7 6 13 8 9 14 9 15 17 11 18 19 20 21 22 23 1.7596 1.8034 1.2127 1.431 1.4163 1.0216 1.4147 1.4037 1.3907 1.0851 1.401 1.3971 1.0951 1.3964 1.089 1.0911 1.5041 1.0978 1.1041 1.0978 1.0955 1.0955 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 4 4 10 3 3 5 4 4 6 1 1 5 4 4 9 6 6 9 7 7 8 2 2 3 10 10 10 18 18 19 1 1 1 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 10 16 16 5 7 7 6 13 13 5 8 8 9 14 14 9 15 15 8 17 17 3 11 11 18 19 20 19 20 20 21 22 23 22 23 23 106.5192 126.2106 115.5127 118.2767 116.9501 122.507 120.5429 118.5826 120.2143 121.2031 123.7725 114.5352 121.6923 119.2745 120.5964 120.129 118.8554 121.1139 120.0307 121.0523 119.263 119.6846 122.692 123.8209 113.4871 112.6458 109.5873 112.6422 106.708 108.2137 106.7073 112.2458 112.2433 107.0091 109.3259 107.9045 107.9035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 6 6 6 10 10 16 16 4 4 16 16 3 3 7 7 3 3 5 5 4 4 13 13 1 1 5 5 4 4 14 14 6 6 15 15 2 2 2 3 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 12 12 12 4 4 4 4 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 8 21 22 23 5 7 5 7 2 11 2 11 6 13 6 13 9 14 9 14 1 8 1 8 9 15 9 15 8 17 8 17 7 17 7 17 18 19 20 18 19 20 0.0332 -179.971 61.7845 -61.8286 179.9792 179.9973 -0.0028 -0.0025 179.9974 -0.0019 179.9998 179.9979 -0.0004 180.0 -0.0016 0.0 179.9985 179.9996 -0.0013 -0.0004 179.9987 179.9961 0.0006 -0.0023 -179.9979 -179.9967 0.0029 -0.0008 179.9988 0.0002 179.9992 -179.9989 0.0001 0.0003 -179.9986 -179.9992 0.0018 118.6466 0.0202 -118.6031 -61.3551 -179.9815 61.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24155 LenC2= 4449 LenP2D= 14969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.46D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00452 0.00641 0.00884 0.01281 0.01375 0.01475 0.01769 0.01901 0.01988 0.02044 0.02065 0.02089 0.02104 0.02131 0.02132 0.02676 0.07097 0.07478 0.09688 0.10550 0.11961 0.14406 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16044 0.16152 0.16176 0.21145 0.21958 0.23188 0.23347 0.23594 0.24762 0.25020 0.25183 0.25298 0.27028 0.31697 0.33199 0.33720 0.33922 0.33932 0.34050 0.34186 0.34203 0.34687 0.34925 0.35437 0.36866 0.40769 0.41292 0.41639 0.44070 0.44544 0.45346 0.45822 0.47353 0.53863 0.89270 RFO step: Lambda=-8.28855374D-08. 1 2 3 0.00142361 0.00000224 0.00000000 0.00000197 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.46941 3.54286 2.38984 2.69420 2.64417 1.93322 2.68953 2.67955 2.66332 2.07244 2.68200 2.66980 2.06065 2.66323 2.06954 2.07036 2.89245 2.08990 2.07716 2.08989 2.08174 2.08173 2.08037 1.79380 2.25081 2.01164 2.02073 2.03789 2.14715 2.09814 2.09899 2.07797 2.10622 2.16223 2.02805 2.09290 2.06955 2.08924 2.12439 2.08069 2.09946 2.10303 2.12609 2.07736 2.07974 2.16138 2.14131 1.98050 1.94291 1.89343 1.94386 1.89720 1.88807 1.89740 1.93582 1.93359 1.83808 1.93665 1.90806 1.90887 -0.02138 3.12117 1.09213 -1.06668 -3.12877 -3.13849 0.00194 0.00027 3.14070 -0.00418 3.13796 3.14026 -0.00078 3.14046 0.00006 0.00000 -3.14041 -3.13981 0.00159 0.00059 -3.14121 -3.14125 -0.00065 -0.00087 3.13974 3.14138 -0.00137 0.00071 3.14114 -0.00053 -3.14125 3.14127 0.00055 -0.00011 3.14060 -3.14055 0.00017 2.08242 -0.00438 -2.09200 -1.05972 3.13668 1.04905 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00022 -0.00013 0.00007 -0.00008 -0.00002 0.00001 -0.00006 0.00000 -0.00009 -0.00005 -0.00009 -0.00004 -0.00002 -0.00013 -0.00001 -0.00002 0.00003 -0.00004 -0.00009 -0.00004 -0.00005 -0.00005 -0.00005 0.00008 -0.00002 0.00010 -0.00007 0.00006 0.00000 -0.00006 0.00004 -0.00011 0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00000 -0.00003 0.00004 -0.00010 0.00006 -0.00013 0.00000 -0.00020 0.00012 0.00011 0.00010 -0.00003 -0.00001 0.00009 0.00000 0.00000 -0.00005 0.00026 0.00031 -0.00096 -0.00093 -0.00092 0.00001 -0.00002 -0.00004 -0.00008 0.00024 -0.00017 0.00030 -0.00011 -0.00007 -0.00002 -0.00004 0.00001 0.00013 0.00009 0.00009 0.00005 -0.00001 -0.00006 -0.00006 -0.00011 0.00005 0.00010 0.00010 0.00015 -0.00005 -0.00006 -0.00001 -0.00001 -0.00004 -0.00004 -0.00009 -0.00009 0.00029 0.00021 0.00020 0.00069 0.00062 0.00061 -0.00039 0.00031 -0.00012 0.00014 0.00006 -0.00002 0.00007 -0.00003 0.00023 0.00008 0.00019 0.00007 0.00003 0.00020 0.00004 0.00003 -0.00006 0.00009 0.00016 0.00007 0.00010 0.00010 0.00009 -0.00006 0.00004 -0.00016 0.00012 -0.00010 -0.00002 0.00012 -0.00001 0.00018 -0.00017 0.00003 0.00010 -0.00013 0.00000 -0.00002 0.00003 0.00009 0.00003 -0.00012 -0.00006 0.00002 0.00003 -0.00007 0.00022 -0.00014 0.00021 0.00007 0.00032 -0.00024 -0.00022 -0.00016 0.00005 -0.00004 -0.00014 0.00000 0.00008 0.00005 -0.00215 -0.00201 -0.00110 -0.00110 -0.00106 0.00025 0.00024 0.00007 0.00006 0.00078 -0.00110 0.00096 -0.00092 0.00010 0.00015 0.00011 0.00015 -0.00010 -0.00010 -0.00011 -0.00010 0.00012 -0.00002 0.00007 -0.00007 -0.00019 -0.00034 -0.00006 -0.00021 0.00003 0.00006 0.00003 0.00005 0.00005 0.00003 0.00021 0.00018 -0.00248 -0.00235 -0.00239 -0.00062 -0.00050 -0.00054 -0.00017 0.00018 -0.00005 0.00005 0.00004 -0.00001 0.00001 -0.00003 0.00013 0.00003 0.00010 0.00004 0.00001 0.00007 0.00002 0.00001 -0.00003 0.00005 0.00007 0.00004 0.00005 0.00005 0.00004 0.00002 0.00001 -0.00006 0.00005 -0.00004 -0.00001 0.00006 0.00003 0.00007 -0.00010 0.00005 0.00007 -0.00012 -0.00001 -0.00001 0.00002 0.00007 0.00000 -0.00007 -0.00002 0.00002 0.00000 -0.00003 0.00012 -0.00009 0.00008 0.00007 0.00012 -0.00012 -0.00011 -0.00006 0.00001 -0.00005 -0.00005 0.00000 0.00008 0.00001 -0.00190 -0.00171 -0.00205 -0.00203 -0.00198 0.00026 0.00022 0.00003 -0.00002 0.00102 -0.00127 0.00126 -0.00104 0.00002 0.00012 0.00007 0.00017 0.00003 -0.00001 -0.00002 -0.00005 0.00011 -0.00008 0.00001 -0.00018 -0.00014 -0.00024 0.00005 -0.00006 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00011 0.00009 -0.00219 -0.00214 -0.00219 0.00007 0.00012 0.00007 3.46923 3.54304 2.38979 2.69425 2.64421 1.93321 2.68954 2.67952 2.66345 2.07248 2.68211 2.66984 2.06065 2.66331 2.06956 2.07038 2.89242 2.08995 2.07723 2.08993 2.08179 2.08178 2.08041 1.79382 2.25082 2.01158 2.02078 2.03784 2.14714 2.09820 2.09902 2.07804 2.10613 2.16228 2.02812 2.09279 2.06953 2.08923 2.12442 2.08076 2.09946 2.10296 2.12607 2.07738 2.07974 2.16135 2.14143 1.98041 1.94299 1.89350 1.94398 1.89708 1.88797 1.89735 1.93584 1.93354 1.83803 1.93665 1.90814 1.90888 -0.02328 3.11946 1.09008 -1.06870 -3.13075 -3.13823 0.00216 0.00029 3.14068 -0.00316 3.13669 3.14152 -0.00182 3.14048 0.00018 0.00006 -3.14024 -3.13978 0.00158 0.00057 -3.14126 -3.14114 -0.00073 -0.00085 3.13955 3.14125 -0.00161 0.00075 3.14108 -0.00055 -3.14125 3.14129 0.00059 -0.00011 3.14059 -3.14043 0.00027 2.08022 -0.00652 -2.09419 -1.05965 3.13680 1.04913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000015 0.005985 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.773973e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 6 12 10 4 10 16 5 7 6 13 8 9 14 9 15 17 11 18 19 20 21 22 23 1.8359 1.8748 1.2647 1.4257 1.3992 1.023 1.4232 1.418 1.4094 1.0967 1.4193 1.4128 1.0904 1.4093 1.0952 1.0956 1.5306 1.1059 1.0992 1.1059 1.1016 1.1016 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 4 4 10 3 3 5 4 4 6 1 1 5 4 4 9 6 6 9 7 7 8 2 2 3 10 10 10 18 18 19 1 1 1 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 10 16 16 5 7 7 6 13 13 5 8 8 9 14 14 9 15 15 8 17 17 3 11 11 18 19 20 19 20 20 21 22 23 22 23 23 102.7771 128.9617 115.2586 115.7795 116.7622 123.0229 120.2148 120.2633 119.0589 120.6777 123.8866 116.1988 119.9146 118.5764 119.7047 121.7189 119.2147 120.2904 120.4949 121.816 119.0239 119.1601 123.8379 122.688 113.4741 111.3207 108.4856 111.3749 108.7014 108.1786 108.7132 110.9145 110.7868 105.3141 110.9618 109.3238 109.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 12 12 6 6 6 10 10 16 16 4 4 16 16 3 3 7 7 3 3 5 5 4 4 13 13 1 1 5 5 4 4 14 14 6 6 15 15 2 2 2 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 6 6 12 12 12 4 4 4 4 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 5 8 21 22 23 5 7 5 7 2 11 2 11 6 13 6 13 9 14 9 14 1 8 1 8 9 15 9 15 8 17 8 17 7 17 7 17 18 19 20 18 19 -1.2251 178.8298 62.5746 -61.1161 -179.2655 -179.8222 0.1112 0.0152 179.9486 -0.2395 179.7919 179.9238 -0.0448 179.9351 0.0032 -0.0002 -179.9322 -179.8976 0.0908 0.0336 -179.978 -179.9805 -0.0373 -0.0496 179.8936 179.988 -0.0784 0.0406 179.9741 -0.0304 -179.9802 179.9814 0.0316 -0.0066 179.9432 -179.94 0.0098 119.3137 -0.2507 -119.8626 -60.7173 179.7183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:11,12,9,7,8,5,10,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s6;s7s8;s2s3;s10;s1;s5;s7;s8;s3;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.976987 0.000000 5.208971 2.309117 0.000000 4.073448 2.919769 1.431001 0.000000 2.784067 4.313938 2.425697 1.414666 0.000000 1.759644 5.262870 3.698512 2.411999 1.390683 0.000000 4.548991 2.806039 2.485356 1.403677 2.447411 2.793356 0.000000 2.665786 5.218875 4.233933 2.803952 2.437994 1.400967 2.432002 0.000000 3.980596 4.148566 3.746872 2.416645 2.805768 2.408522 1.397116 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74100 1.22741 0.97696 1.00819 1.07630 0.83038 1.79546 1.79116 1.81122 0.21127 0.21149 0.20898 0.66455 0.61592 0.86272 0.46729 0.31596 0.92865 1.13242 0.85927 0.97094 0.83697 1.30515 1.09987 1.01470 0.41325 0.21312 0.37043 1.15917 0.83111 0.82277 0.75695 0.96890 0.97473 1.16749 0.11433 0.18606 0.49363 1.17440 0.81401 0.76718 0.29654 0.85390 0.91390 0.80424 -0.10926 -0.20121 0.19107 1.17423 0.81403 0.73850 0.55043 0.90296 0.92979 0.83533 -0.02203 0.21667 0.27227 1.17435 0.81394 0.75005 0.61356 0.87925 0.93989 0.80385 -0.07473 0.02069 0.25620 1.17430 0.81410 0.74854 0.54396 0.96853 0.89621 0.78449 0.12387 0.07263 0.24014 1.17431 0.81412 0.74929 0.51786 0.94056 0.90360 0.79900 0.14436 -0.00192 0.23236 1.17440 0.81407 0.75645 0.52164 0.92074 0.94645 0.74857 -0.06914 0.15372 0.24138 1.17451 0.81416 0.79527 0.21672 0.86063 0.90044 0.74099 0.08396 0.03453 0.14957 1.17415 0.81428 0.72510 0.71937 0.91901 0.90780 0.93040 0.22193 0.20088 0.20766 1.17417 0.81437 0.72346 0.81308 0.95784 0.82755 0.95729 0.25967 0.12691 0.24866 0.52099 0.24375 0.50323 0.18564 0.51677 0.23503 0.49905 0.19908 0.51787 0.25035 0.50782 0.25053 0.50354 0.23119 0.50781 0.25052 0.50972 0.22766 0.50972 0.22769 0.50497 0.22396 0.2158 -4.7815 0.3941 4.8026 -81.7159 -65.6631 -82.3509 4.9277 -0.3138 -1.4153 -5.1393 10.9135 -5.7743 4.9277 -0.3138 -1.4153 -87.1065 9.1651 -31.2917 -12.5106 -49.8689 -4.9926 -35.4758 -2.7421 -8.2846 -5.0092 -3346.0110 -810.0226 -134.5645 25.9359 -128.5255 1.2158 24.4302 -136.7061 31.4075 -619.1729 -597.1943 -174.7683 -0.7509 -35.1944 -2.5441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:11,12,9,7,8,5,10,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s6;s7s8;s2s3;s10;s1;s5;s7;s8;s3;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177021 0.000000 5.293803 2.351151 0.000000 4.183919 3.000501 1.425709 0.000000 2.870938 4.397731 2.426032 1.423237 0.000000 1.835930 5.401653 3.728935 2.456366 1.409368 0.000000 4.680608 2.922205 2.499337 1.417957 2.463207 2.847113 0.000000 2.772300 5.362600 4.258394 2.834438 2.448609 1.419254 2.466084 0.000000 4.097807 4.289075 3.765037 2.433736 2.809998 2.439875 1.412799 1.409322 0.000000 6.642809 1.264651 1.399233 2.549370 3.774281 4.992715 3.079953 5.287129 4.486852 0.000000 7.665384 2.456202 2.450889 3.841123 4.832382 6.173614 4.581764 6.664396 5.975285 1.530617 0.000000 1.874800 7.418575 5.200431 4.519238 3.107073 2.899650 5.476164 4.230638 5.333184 6.597867 7.285746 0.000000 3.048388 4.883164 2.616838 2.178202 1.096689 2.183173 3.449033 3.447940 3.906581 4.012168 4.758680 2.587080 0.000000 5.770967 2.208978 2.746523 2.175330 3.448572 3.937506 1.090447 3.458923 2.192032 2.791869 4.315003 6.519491 4.343286 0.000000 2.869291 6.376805 5.353461 3.929576 3.442362 2.186680 3.455578 1.095153 2.179909 6.366595 7.757005 4.613279 4.356782 4.362584 0.000000 5.241441 3.222037 1.023015 2.079404 2.526844 3.933594 3.378245 4.751481 4.513138 2.061432 2.500883 4.788165 2.265046 3.750532 5.826355 0.000000 4.937554 4.726809 4.659138 3.425236 3.905581 3.430425 2.167548 2.165912 1.095589 5.170927 6.696286 6.326624 5.002171 2.517838 2.498931 5.488087 0.000000 7.686087 3.179608 2.759642 4.132431 4.948398 6.312532 5.011145 6.924082 6.355676 2.190157 1.105927 7.160010 4.732207 4.862058 8.010956 2.558591 7.135637 0.000000 8.652530 2.562222 3.368428 4.673878 5.791966 7.084740 5.183179 7.436040 6.595975 2.148926 1.099186 8.357528 5.808370 4.702256 8.514920 3.569920 7.191610 1.791879 0.000000 7.684275 3.183093 2.756022 4.131222 4.945834 6.311587 5.013035 6.925519 6.358396 2.190836 1.105924 7.145810 4.727591 4.865066 8.012764 2.551084 7.139543 1.791449 1.792009 0.000000 2.490569 7.131054 4.879409 4.356648 3.030876 3.117392 5.418093 4.475397 5.439869 6.248070 6.839703 1.101608 2.360425 6.412031 4.979461 4.389273 6.466215 6.565661 7.915710 6.792169 0.000000 2.488838 7.116582 4.873290 4.342949 3.023005 3.102168 5.396055 4.451768 5.413976 6.240476 6.840596 1.101606 2.370656 6.389081 4.954336 4.392596 6.437214 6.814600 7.913042 6.554623 1.815310 0.000000 2.411853 8.519371 6.292803 5.613504 4.196310 3.840332 6.526499 5.073464 6.275923 7.688287 8.329605 1.100884 3.676435 7.583610 5.280408 5.842073 7.219945 8.166624 9.410346 8.150321 1.796690 1.797205 0.000000 1.6268995 0.3956816 0.3195990 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 24155 LenC2= 4440 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.05D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -876.582351116889 -876.556551060682 0.025800056206 -876.778876430917 -0.222325370234 -876.750010276751 0.028866154165 -876.869138241806 -0.119127965054 -876.888898629207 -0.019760387401 -876.889585819879 -0.000687190673 -876.889795965129 -0.000210145250 -876.889804406347 -0.000008441218 -876.889847095661 -0.000042689314 -876.889847120430 -0.000000024770 -876.889847344035 -0.000000223605 -876.889847393717 -0.000000049682 -876.889847405478 -0.000000011761 -876.889847406493 -0.000000001015 -876.889847406549 -0.000000000055 -876.889847406551 -0.000000000003 -876.889847407 17 8.740988028028e+02 -3.542500244573e+03 1.051053885781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49055240e-02 -1.88120600e+00 1.55035694e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.038438024 0.014742059 0.001724597 -0.025964023 0.068172072 -0.007351036 -0.000814505 0.006338996 -0.000545157 -0.010549129 -0.014373184 0.000379024 -0.010306726 0.002473090 -0.000967829 -0.002594400 -0.002679695 0.000029492 -0.015553562 0.010584511 -0.002003654 -0.000705429 0.012346280 -0.001053003 0.003450444 0.006885988 -0.000288566 0.033744485 -0.061039515 0.007366307 -0.017374839 -0.007480382 -0.000724402 -0.002681596 -0.022051980 0.001523358 0.000099365 -0.007386268 0.000574300 0.003647969 -0.003451870 0.000526988 0.004357211 0.000957874 0.000241964 -0.002366987 -0.000721329 -0.000124893 -0.000110593 0.002800609 -0.000217227 0.003486224 -0.003340085 -0.003354643 0.002718906 0.001903433 0.000054112 0.002883405 -0.002736425 0.004315013 -0.002229905 -0.002070879 -0.004460893 -0.002879096 -0.001394415 0.004383381 0.001304756 0.001521115 -0.000027232 0.068172072 0.014325973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.900933934303 -876.900967896520 -0.000033962217 -876.900967191294 0.000000705227 -876.901041713563 -0.000074522269 -876.901041774154 -0.000000060591 -876.901041739943 0.000000034211 -876.901041935790 -0.000000195846 -876.901041942598 -0.000000006808 -876.901041942965 -0.000000000367 -876.901041943026 -0.000000000061 -876.901041943026 0.000000000000 -876.901041943 11 8.734392877905e+02 -3.519917755444e+03 1.040106932813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093878 -18.743038 -14.048561 -10.013927 -9.960529 -9.944161 -9.931526 -9.915836 -9.910600 -9.908835 -9.906397 -9.897764 -7.694956 -5.718517 -5.713120 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0.59308 0.86094 0.49509 0.34106 0.94957 1.13252 0.85920 0.97393 0.86183 1.28384 1.07924 1.01431 0.41729 0.24572 0.38525 1.15915 0.83111 0.82439 0.74667 0.97398 0.97938 1.16441 0.09679 0.18773 0.48485 1.17441 0.81405 0.76628 0.30528 0.85031 0.90971 0.80535 -0.11736 -0.20014 0.19353 1.17427 0.81404 0.73891 0.57097 0.89610 0.92377 0.82697 -0.03222 0.20941 0.27577 1.17445 0.81398 0.74553 0.64205 0.85278 0.92200 0.79099 -0.05566 0.00802 0.25678 1.17433 0.81411 0.74992 0.55388 0.96364 0.88966 0.77791 0.13178 0.07735 0.24024 1.17435 0.81414 0.75026 0.53316 0.93406 0.89772 0.79024 0.13319 0.00049 0.23763 1.17443 0.81411 0.75676 0.52764 0.91107 0.94234 0.74736 -0.06691 0.14721 0.24483 1.17458 0.81420 0.79357 0.24646 0.84681 0.88994 0.73098 0.09675 0.03303 0.16297 1.17419 0.81430 0.72480 0.72595 0.92226 0.89173 0.92454 0.23076 0.18998 0.20219 1.17426 0.81437 0.72349 0.81732 0.95146 0.79596 0.95077 0.25027 0.14760 0.24365 0.51663 0.25813 0.50525 0.18358 0.51400 0.24287 0.49876 0.19477 0.51527 0.25610 0.50519 0.25840 0.50489 0.22512 0.50524 0.25880 0.50734 0.23123 0.50714 0.23031 0.50537 0.22870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N C C C C C C C C C H H H H H H H H H H H 0.201049 -0.253138 -0.448476 0.498587 -0.397990 -0.150942 -0.372813 -0.265252 -0.198824 0.210718 -0.800708 -0.869148 0.225237 0.311172 0.243128 0.306470 0.228632 0.236418 0.269998 0.235965 0.261434 0.262553 0.265931 0.00000 2.62729459e-01 -1.88538216e+00 1.70861166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6678 -4.7922 0.4343 4.8579 -84.9835 -65.1961 -82.8119 5.8385 -0.3600 -1.4265 -7.3197 12.4677 -5.1481 5.8385 -0.3600 -1.4265 -79.3670 8.5147 -30.4297 -11.9690 -49.4301 -4.1719 -36.4759 -3.7652 -7.9983 -5.0838 -3461.7394 -857.6186 -134.7531 42.4378 -128.2190 -2.9910 25.6512 -135.0361 32.7027 -632.4349 -610.2049 -183.9961 -0.4763 -33.7983 -3.0422 0 -876.9010419 6.364E-9 3.034E-5 -5.441988,9.2694435,-3.8274556,4.3407927,-0.2676202,-1.0605869 C01 [X(C9H11N1O1S1)] 0.2627295 -1.8853822 0.1708612 @ -0.000015631 0.000029778 -0.000009162 0.000018524 -0.000007714 -0.000066415 0.000028402 -0.000011726 -0.000013893 0.000010096 0.000004560 -0.000004435 -0.000088281 0.000016301 -0.000012587 0.000126519 -0.000038936 0.000024159 -0.000027245 -0.000020658 -0.000001159 -0.000052573 0.000028053 -0.000013400 0.000018636 0.000013085 -0.000007779 -0.000055189 0.000027119 0.000127992 0.000019371 0.000014923 -0.000028527 0.000015247 -0.000017189 0.000006043 0.000010396 -0.000010287 -0.000002114 0.000001015 -0.000002080 -0.000004223 0.000005676 0.000008993 0.000000614 -0.000000798 -0.000001364 -0.000003392 0.000000984 0.000003215 -0.000006630 -0.000003159 -0.000013917 -0.000012922 -0.000013739 -0.000009592 0.000002403 0.000012316 -0.000011552 0.000004140 -0.000015709 -0.000003803 -0.000005366 -0.000006298 0.000002630 0.000018085 0.000011442 0.000000162 0.000008568 170.1674 AuxInfo=1/0/N:11,12,9,7,8,5,10,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s6;s7s8;s2s3;s10;s1;s5;s7;s8;s3;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000291818 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.1674 0 1 AuxInfo=1/0/N:11,12,9,7,8,5,10,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s6;s7s8;s2s3;s10;s1;s5;s7;s8;s3;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20695.inp" -scrdir="/scratch/" chk=000291818-Freq.chk nprocshared=4 mem=3GB #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 000291818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000049 0.047220 0.013626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.943778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.4704796327 150 344 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:11,12,9,7,8,5,10,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s6;s7s8;s2s3;s10;s1;s5;s7;s8;s3;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177021 0.000000 5.293804 2.351150 0.000000 4.183920 3.000501 1.425709 0.000000 2.870938 4.397731 2.426033 1.423237 0.000000 1.835931 5.401652 3.728936 2.456366 1.409368 0.000000 4.680609 2.922205 2.499337 1.417957 2.463207 2.847113 0.000000 2.772301 5.362600 4.258395 2.834439 2.448610 1.419254 2.466084 0.000000 4.097808 4.289075 3.765037 2.433736 2.809999 2.439875 1.412798 1.409323 0.000000 6.642809 1.264650 1.399233 2.549371 3.774281 4.992715 3.079953 5.287130 4.486852 0.000000 7.665384 2.456201 2.450889 3.841122 4.832382 6.173614 4.581763 6.664397 5.975284 1.530616 0.000000 1.874800 7.418574 5.200431 4.519238 3.107072 2.899650 5.476164 4.230638 5.333184 6.597867 7.285745 0.000000 3.048388 4.883163 2.616839 2.178202 1.096689 2.183173 3.449033 3.447941 3.906582 4.012169 4.758679 2.587080 0.000000 5.770967 2.208979 2.746523 2.175330 3.448573 3.937505 1.090447 3.458923 2.192031 2.791870 4.315003 6.519490 4.343286 0.000000 2.869292 6.376805 5.353461 3.929576 3.442362 2.186680 3.455578 1.095153 2.179909 6.366595 7.757004 4.613279 4.356782 4.362583 0.000000 5.241442 3.222037 1.023016 2.079404 2.526845 3.933594 3.378246 4.751482 4.513138 2.061432 2.500883 4.788165 2.265047 3.750532 5.826356 0.000000 4.937555 4.726808 4.659138 3.425236 3.905582 3.430424 2.167548 2.165912 1.095589 5.170927 6.696285 6.326624 5.002171 2.517837 2.498931 5.488087 0.000000 7.686088 3.179607 2.759642 4.132431 4.948399 6.312532 5.011145 6.924082 6.355677 2.190157 1.105928 7.160010 4.732207 4.862059 8.010956 2.558590 7.135636 0.000000 8.652530 2.562222 3.368428 4.673878 5.791966 7.084740 5.183179 7.436040 6.595975 2.148926 1.099186 8.357527 5.808370 4.702257 8.514920 3.569920 7.191610 1.791879 0.000000 7.684276 3.183092 2.756023 4.131222 4.945835 6.311587 5.013035 6.925520 6.358396 2.190836 1.105924 7.145810 4.727592 4.865066 8.012764 2.551084 7.139542 1.791450 1.792008 0.000000 2.490569 7.131053 4.879410 4.356648 3.030876 3.117393 5.418094 4.475398 5.439870 6.248070 6.839703 1.101608 2.360425 6.412031 4.979462 4.389273 6.466215 6.565661 7.915710 6.792169 0.000000 2.488838 7.116581 4.873290 4.342949 3.023005 3.102167 5.396054 4.451768 5.413976 6.240476 6.840596 1.101606 2.370656 6.389081 4.954336 4.392596 6.437214 6.814600 7.913041 6.554623 1.815310 0.000000 2.411853 8.519371 6.292804 5.613505 4.196310 3.840333 6.526499 5.073465 6.275924 7.688287 8.329605 1.100885 3.676435 7.583610 5.280409 5.842073 7.219946 8.166624 9.410346 8.150322 1.796690 1.797205 0.000000 C9H11NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:11,12,9,7,8,5,10,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23SO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s1s5;s4;s6;s7s8;s2s3;s10;s1;s5;s7;s8;s3;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6268994 0.3956816 0.3195990 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= 4851 NPrTT= 24155 LenC2= 4440 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.05D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -876.598237169444 -876.514118971504 0.084118197940 -876.775357797730 -0.261238826226 -876.736108584236 0.039249213494 -876.867074880918 -0.130966296682 -876.899739443803 -0.032664562885 -876.900711065773 -0.000971621970 -876.900957206262 -0.000246140489 -876.900983495819 -0.000026289557 -876.900985193796 -0.000001697976 -876.901010113148 -0.000024919353 -876.901010317123 -0.000000203975 -876.901010158272 0.000000158852 -876.901010382219 -0.000000223948 -876.901010391196 -0.000000008976 -876.901010391697 -0.000000000501 -876.901010391741 -0.000000000044 -876.901010391745 -0.000000000004 -876.901010392 18 8.734395026217e+02 -3.519918196325e+03 1.040107203679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 3.98D+02 1.24D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.03D+02 2.65D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 4.85D-01 7.43D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 2.46D-04 1.89D-03. 49 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 4.91D-08 3.78D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 3.71D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 8.61D-16 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.844 -4.261 140.615 -0.138 0.013 58.539 335.015 -19.107 279.083 -0.689 0.159 87.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT743.900S 2018-04-10T18:04:35.000+02:00 -88.09386 -18.74304 -14.04856 -10.01392 -9.96053 -9.94414 -9.93153 -9.91583 -9.91060 -9.90883 -9.90639 -9.89776 -7.69494 -5.71851 -5.71311 -5.70388 -0.95631 -0.86891 -0.78471 -0.73153 -0.70018 -0.67376 -0.66180 -0.60215 -0.57647 -0.55582 -0.50698 -0.48450 -0.44966 -0.43095 -0.41298 -0.40812 -0.39995 -0.39517 -0.38993 -0.36632 -0.35946 -0.35904 -0.35087 -0.32963 -0.32405 -0.31155 -0.28879 -0.27971 -0.24702 -0.20839 -0.20555 -0.18439 -0.05454 -0.03709 -0.00670 -0.00210 0.02121 0.04135 0.08296 0.09739 0.10070 0.11557 0.12674 0.13760 0.14266 0.15191 0.15370 0.16743 0.17337 0.17391 0.18483 0.21257 0.22637 0.23717 0.23887 0.24602 0.24715 0.26242 0.27172 0.28467 0.29366 0.29635 0.30738 0.31513 0.33693 0.33947 0.35415 0.36549 0.36811 0.38855 0.39490 0.40445 0.40833 0.41686 0.41925 0.43828 0.44145 0.47113 0.47743 0.49900 0.52108 0.53563 0.56597 0.57353 0.61176 0.61466 0.62065 0.64098 0.66290 0.68100 0.69547 0.76266 0.77133 0.79034 0.81794 0.83163 0.87611 0.88687 0.90738 0.94474 0.96308 0.99808 1.00976 1.02250 1.04309 1.05399 1.05581 1.06747 1.07926 1.13356 1.18632 1.20588 1.24837 1.30072 1.33500 1.39764 1.46764 1.66499 5.12110 5.13943 5.23109 7.43538 22.28398 22.40507 22.52879 22.55733 22.57672 22.60399 22.65125 22.70213 22.77666 31.48656 41.53795 191.68866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N C C C C C C C C C H H H H H H H H H H H 0.200899 -0.253144 -0.448405 0.498421 -0.398170 -0.150621 -0.372719 -0.265211 -0.198874 0.210751 -0.800704 -0.869161 0.225276 0.311125 0.243129 0.306466 0.228648 0.236414 0.269996 0.235965 0.261428 0.262549 0.265944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.200899 -0.253144 -0.141939 0.498421 -0.172894 -0.150621 -0.061594 -0.022082 0.029773 0.210751 -0.058329 -0.079240 0.00000 2.83439690e-01 -1.89008608e+00 4.15667667e-03 1.87843787e+02 -4.26118851e+00 1.40615319e+02 -1.38389405e-01 1.32574975e-02 5.85390952e+01 -69.1778 -15.0195 -0.0025 -0.0025 -0.0016 1.9195 6.0774 28.0140 55.0473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -69.1670 26.3449 55.0310 88.1516 114.5795 168.7484 189.4612 226.5626 252.9386 281.2657 319.9937 352.1203 426.6176 436.9591 521.2281 556.1037 590.4307 642.5055 643.1598 673.4451 690.9206 705.5636 796.4688 841.5825 850.5656 912.3602 941.4489 964.9552 978.2475 986.1713 990.4602 995.5466 1030.8401 1082.8850 1102.6669 1183.6730 1218.1270 1256.2435 1308.4492 1346.1988 1375.4953 1380.5412 1397.4615 1450.1054 1452.7326 1459.3439 1468.9460 1474.7251 1511.7413 1592.4436 1602.8766 1636.4437 2987.2519 3003.3368 3072.5755 3118.2798 3123.5317 3132.7227 3135.6686 3136.8041 3157.6161 3202.1914 3522.1249 1.0654 3.5040 7.6332 3.2650 3.9972 2.5903 4.3866 1.4014 3.0658 5.4632 4.1246 5.2447 6.6565 2.9880 4.2385 3.4897 2.9380 5.3630 1.3717 6.9888 2.1346 6.5462 1.3610 4.4459 1.6235 1.3779 5.2983 1.1794 4.4801 1.4495 1.3141 1.6855 1.6576 2.0005 1.6306 1.0932 3.3448 1.7615 1.4484 1.1679 1.2651 3.7898 3.4670 1.1218 1.0529 1.2109 1.0469 1.9213 2.0104 5.4065 6.0429 5.1779 1.0384 1.0293 1.0984 1.1062 1.0908 1.1008 1.0872 1.0978 1.0965 1.0950 1.0762 0.0030 0.0014 0.0136 0.0149 0.0309 0.0435 0.0928 0.0424 0.1156 0.2546 0.2488 0.3831 0.7138 0.3361 0.6785 0.6358 0.6035 1.3044 0.3343 1.8675 0.6004 1.9200 0.5087 1.8553 0.6920 0.6758 2.7668 0.6470 2.5260 0.8305 0.7595 0.9843 1.0378 1.3821 1.1681 0.9024 2.9242 1.6379 1.4610 1.2470 1.4102 4.2557 3.9892 1.3899 1.3092 1.5194 1.3309 2.4618 2.7070 8.0778 9.1474 8.1697 5.4594 5.4701 6.1097 6.3374 6.2702 6.3648 6.2982 6.3644 6.4415 6.6156 7.8662 0.0134 0.2464 9.1068 3.8111 1.3574 0.3905 7.0130 0.0589 1.8938 1.6796 1.4046 1.8438 1.2857 6.2730 19.6852 4.7026 1.9970 4.8866 59.8667 0.4707 28.2971 7.5792 52.8007 10.8346 35.9637 7.9920 3.9357 9.6958 4.2786 34.1384 4.7502 13.4337 7.9546 19.9453 19.8344 6.6569 67.0023 23.0919 46.2055 13.1019 27.6639 168.9690 25.0721 56.9746 15.3044 87.8197 20.1273 90.1866 221.3418 86.7965 168.7198 129.1593 8.8046 24.4114 16.0133 20.5540 10.4908 10.6872 6.8437 7.6957 14.1670 7.3683 9.6800 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.03 0.37 -0.34 0.33 0.00 0.00 -0.51 -0.36 0.34 0.34 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 -0.33 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 -0.16 0.01 -0.07 0.14 0.00 0.00 0.06 -0.01 0.06 0.14 -0.03 0.24 -0.40 0.03 -0.26 -0.39 0.00 -0.01 -0.48 0.00 0.00 0.19 0.00 0.00 0.47 0.00 0.00 -0.26 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 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