Gaussian 09 GINC-KIMIK2074 CBGUSER 000255882 EM64L-G09RevD.01 12-Feb-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 212.99709999999988 0 1 AuxInfo=1/0/N:8,10,11,13,9,6,12,7,2,1,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:18ClClO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s6;s7;s8;s6;s2s9s10;s5s11;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7432.inp" -scrdir="/scratch/" chk=000255882.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 000255882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 7 12 5 5 13 7 8 11 9 10 14 12 15 12 16 13 17 18 1.7178 1.7182 1.2186 1.2206 1.4735 1.4073 1.4076 1.4669 1.3959 1.3954 1.0926 1.3973 1.0928 1.399 1.0917 1.3413 1.1051 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 8 1 1 6 6 6 10 7 7 12 8 8 12 6 6 13 2 2 9 5 5 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 13 13 8 11 11 6 9 9 10 14 14 12 15 15 12 16 16 13 17 17 9 10 10 11 18 18 125.256 116.4447 118.299 118.3939 120.3945 121.2045 119.4825 118.5783 121.9346 120.7657 119.6352 119.5959 117.94 120.9757 121.0842 119.0721 120.5248 120.4031 123.0658 116.2059 120.7284 118.9482 119.1595 121.8923 121.3171 113.5033 125.1737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 16 6 6 17 17 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 11 18 11 18 1 9 1 9 10 14 10 14 13 17 13 17 12 15 12 15 12 16 12 16 2 10 2 10 2 9 2 9 5 18 5 18 178.958 -0.2037 -1.2303 179.608 179.4011 0.1886 -1.5577 179.2298 0.1588 179.5023 -178.8743 0.4692 139.4014 -40.641 -41.5847 138.3729 -179.5918 0.4504 -0.3725 179.6697 -0.3059 179.722 -179.6497 0.3782 -179.7817 0.2192 0.176 -179.8231 -179.8851 0.114 0.087 -179.9139 179.2266 -1.7138 -0.7291 178.3304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23291 LenC2= 4073 LenP2D= 13630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00719 0.01714 0.01904 0.01986 0.02030 0.02069 0.02102 0.02114 0.02122 0.02126 0.02136 0.02405 0.02671 0.09562 0.13754 0.15728 0.15951 0.16004 0.16055 0.18573 0.19511 0.22083 0.22376 0.23772 0.24693 0.24990 0.25013 0.25471 0.26203 0.27514 0.32811 0.33277 0.34316 0.34487 0.34595 0.34611 0.36250 0.36662 0.41670 0.41980 0.45049 0.45191 0.46033 0.49006 0.57447 0.74836 0.92896 RFO step: Lambda=-8.66896776D-08. 1 2 0.00043210 0.00000011 0.00000039 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.43928 3.42162 2.45202 2.44332 2.76317 2.69706 2.70103 2.76405 2.65842 2.65290 2.06797 2.65964 2.06397 2.66845 2.06565 2.57482 2.07382 2.06127 2.17160 2.02148 2.09010 2.03176 2.11261 2.13882 2.10737 2.03370 2.14212 2.13417 2.08045 2.06856 2.06307 2.10693 2.11318 2.07054 2.11043 2.10222 2.20010 2.05233 2.03076 2.07497 2.08350 2.12471 2.10069 1.95193 2.23057 -3.13974 0.00019 0.00182 -3.14144 -3.14044 0.00021 0.00250 -3.14003 0.00001 -3.14013 3.14023 0.00009 -3.12969 0.01203 0.01334 -3.12813 3.14063 -0.00062 -0.00006 -3.14131 -0.00036 3.14156 3.13978 -0.00148 3.14145 -0.00031 -0.00049 3.14093 -3.14125 0.00052 0.00002 -3.14140 -3.14032 0.00323 0.00115 -3.13849 0.00000 0.00007 -0.00014 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00019 -0.00005 0.00005 -0.00001 -0.00008 -0.00004 0.00011 -0.00007 0.00006 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 -0.00004 -0.00003 0.00000 0.00008 -0.00002 -0.00005 0.00006 0.00002 -0.00008 -0.00018 0.00013 0.00006 -0.00008 0.00004 0.00004 -0.00013 0.00009 0.00004 -0.00005 -0.00002 0.00006 -0.00031 0.00012 0.00019 -0.00011 -0.00003 0.00014 -0.00005 -0.00010 0.00015 -0.00010 0.00011 -0.00007 0.00014 -0.00005 0.00006 -0.00019 -0.00008 -0.00004 -0.00030 0.00011 -0.00016 -0.00093 -0.00081 -0.00108 -0.00096 0.00007 0.00007 -0.00004 -0.00004 -0.00001 -0.00010 0.00025 0.00016 0.00006 -0.00001 0.00006 -0.00001 -0.00004 0.00004 0.00005 0.00013 -0.00002 -0.00026 -0.00014 -0.00038 0.00000 0.00018 -0.00015 -0.00002 0.00008 0.00009 -0.00006 0.00002 -0.00002 0.00005 0.00000 -0.00001 -0.00004 -0.00011 -0.00002 -0.00001 -0.00003 0.00000 -0.00012 0.00009 0.00002 -0.00002 0.00011 -0.00009 0.00006 -0.00013 0.00007 -0.00002 0.00007 -0.00005 -0.00015 0.00014 0.00001 -0.00003 -0.00002 0.00006 -0.00004 -0.00003 0.00007 -0.00011 -0.00004 0.00015 0.00010 -0.00005 -0.00005 0.00005 -0.00011 0.00011 -0.00006 0.00000 -0.00010 0.00024 0.00014 -0.00007 0.00038 -0.00031 0.00014 0.00059 0.00007 0.00085 0.00032 0.00005 -0.00006 0.00015 0.00004 0.00019 0.00031 -0.00026 -0.00014 -0.00023 -0.00003 -0.00012 0.00008 0.00007 -0.00014 -0.00006 -0.00026 -0.00030 -0.00010 0.00023 0.00042 0.00005 0.00037 -0.00020 0.00003 0.00006 0.00001 -0.00010 0.00013 -0.00009 0.00011 -0.00002 -0.00001 -0.00005 -0.00022 -0.00004 -0.00005 -0.00006 0.00000 -0.00004 0.00007 -0.00003 0.00004 0.00013 -0.00017 -0.00013 0.00000 0.00013 -0.00010 0.00011 -0.00001 -0.00028 0.00023 0.00006 -0.00008 -0.00004 0.00012 -0.00035 0.00009 0.00026 -0.00022 -0.00007 0.00029 0.00005 -0.00015 0.00011 -0.00004 0.00000 0.00005 0.00008 -0.00005 -0.00004 0.00005 0.00006 -0.00011 0.00008 -0.00020 -0.00002 -0.00033 -0.00074 -0.00023 -0.00064 0.00012 0.00000 0.00011 0.00000 0.00017 0.00021 -0.00001 0.00003 -0.00017 -0.00004 -0.00005 0.00007 0.00003 -0.00010 0.00000 -0.00013 -0.00031 -0.00035 0.00009 0.00005 3.43933 3.42199 2.45182 2.44335 2.76323 2.69707 2.70094 2.76418 2.65832 2.65300 2.06796 2.65964 2.06392 2.66824 2.06561 2.57477 2.07376 2.06127 2.17156 2.02155 2.09007 2.03180 2.11274 2.13865 2.10724 2.03370 2.14225 2.13407 2.08056 2.06855 2.06279 2.10716 2.11324 2.07046 2.11039 2.10234 2.19975 2.05241 2.03102 2.07475 2.08343 2.12500 2.10073 1.95178 2.23067 -3.13979 0.00018 0.00186 -3.14135 -3.14049 0.00017 0.00255 -3.13997 -0.00010 -3.14005 3.14002 0.00007 -3.13002 0.01129 0.01310 -3.12877 3.14075 -0.00061 0.00005 -3.14131 -0.00018 -3.14142 3.13977 -0.00146 3.14129 -0.00035 -0.00054 3.14100 -3.14122 0.00042 0.00001 -3.14153 -3.14063 0.00287 0.00124 -3.13844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000024 0.001253 0.000432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.434690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 7 12 5 5 13 7 8 11 9 10 14 12 15 12 16 13 17 18 1.82 1.8106 1.2976 1.2929 1.4622 1.4272 1.4293 1.4627 1.4068 1.4039 1.0943 1.4074 1.0922 1.4121 1.0931 1.3625 1.0974 1.0908 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 4 7 7 8 1 1 6 6 6 10 7 7 12 8 8 12 6 6 13 2 2 9 5 5 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 13 13 8 11 11 6 9 9 10 14 14 12 15 15 12 16 16 13 17 17 9 10 10 11 18 18 124.4238 115.8224 119.7538 116.411 121.0436 122.5454 120.7434 116.5223 122.7344 122.2791 119.2013 118.5196 118.2054 120.7184 121.0762 118.633 120.9189 120.4481 126.0566 117.5896 116.3538 118.8871 119.3758 121.7371 120.3605 111.8374 127.802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 16 6 6 17 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 11 18 11 18 1 9 1 9 10 14 10 14 13 17 13 17 12 15 12 15 12 16 12 16 2 10 2 10 2 9 2 9 5 18 5 -179.894 0.0107 0.1042 -179.9911 -179.934 0.0121 0.1433 -179.9106 0.0003 -179.9161 179.9217 0.0053 -179.3181 0.6891 0.7641 -179.2288 179.9446 -0.0353 -0.0036 -179.9835 -0.0205 -180.0018 179.8964 -0.0849 179.992 -0.0179 -0.0281 179.962 -179.9803 0.0297 0.0011 -179.9889 -179.9269 0.185 0.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.99709999999988 AuxInfo=1/0/N:8,10,11,13,9,6,12,7,2,1,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:18ClClO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s6;s7;s8;s6;s2s9s10;s5s11;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.362880 0.000000 6.116510 9.040700 0.000000 4.896680 8.729775 2.166162 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-0.00633 0.00234 0.05034 0.08764 0.05954 0.04082 -0.04670 -0.00051 -0.06849 0.02890 0.04773 0.05988 -0.02990 0.11726 -0.05705 -0.07123 0.06518 0.01705 0.07622 0.02317 -0.02797 -0.01436 -0.02455 0.00747 -0.05447 -0.00664 0.01391 0.00602 -0.03119 -0.00838 -0.02710 0.04742 -0.00522 -0.02255 -0.04567 0.06377 -0.03600 -0.00115 0.00509 0.16069 0.25680 0.05683 -0.05105 0.15271 0.07651 0.00054 0.40553 -0.08358 -0.91865 -0.20798 -0.18020 0.03881 0.08834 1.08853 0.33060 0.08937 -0.00501 0.00364 0.00302 0.00341 -0.00055 0.00123 0.00081 0.01301 0.00347 0.02730 0.01436 -0.00162 -0.00036 0.00424 0.00024 0.00413 0.00232 0.02547 0.00600 -0.00295 0.00253 0.00069 -0.00004 0.00002 0.00106 -0.00012 0.00304 0.00111 0.00046 0.00125 0.00170 0.00091 0.00047 0.00096 0.00037 -0.00103 0.00063 0.00039 -0.00009 -0.00003 -0.00037 0.00000 -0.00015 -0.01023 0.02707 -0.00941 0.00208 0.00806 -0.00567 -0.00438 -0.00264 -0.00205 0.00496 0.00435 0.07166 0.00674 -0.03285 0.02454 -0.04300 -0.01292 0.02688 0.04511 0.00244 0.06799 -0.08314 0.02739 -0.03638 -0.04252 0.00785 -0.01966 0.01002 -0.01578 0.00597 -0.05906 -0.01051 -0.03573 0.01081 -0.01372 -0.01980 -0.00292 0.04692 0.00871 0.01700 0.17808 -0.01351 -0.50408 0.17750 -0.39798 -0.11265 -0.50331 -0.61978 0.80769 -0.09762 0.43654 -0.93018 0.40328 -0.33267 -0.05258 0.06029 1.13501 -0.22451 0.79671 0.51133 1.23665 0.23120 0.05939 -0.95600 -0.90827 -1.90789 0.25332 -0.07554 -0.05662 -0.04276 0.02326 0.19619 -1.48972 1.95407 0.25214 0.69932 1.51377 -0.22427 -0.55808 -0.37264 0.53980 -0.03022 0.08975 -0.74802 0.12506 -0.15992 0.44013 -1.30824 0.23054 -1.25786 -0.22586 -0.68255 -0.08227 -0.70673 0.78804 -0.14413 -1.23555 -0.94037 0.24680 0.34234 -0.93232 0.27438 0.11115 -1.66916 0.45504 2.02513 0.17068 0.02362 -0.45989 -1.17245 -3.64840 -1.49507 -0.11638 -0.63497 -0.00489 -0.00638 -0.04270 0.01561 0.01328 0.03695 0.00659 0.08750 -0.11903 -0.05625 -0.02071 -0.00584 -0.01655 0.00270 0.01960 -0.00575 -0.17223 -0.01951 0.09119 0.00152 0.01866 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97463 1.00934 1.09192 0.92499 1.80079 1.78598 1.80204 0.22680 0.22800 0.22733 0.90600 0.71789 0.91482 0.87106 0.57061 0.94354 0.74382 1.22404 0.97444 1.00984 1.09026 0.92457 1.78332 1.80359 1.80194 0.22818 0.22670 0.22750 0.68448 0.94038 0.91201 0.51512 0.93889 0.94838 1.13261 0.85893 0.98282 0.91328 1.22097 1.06172 1.06413 0.33525 0.30386 0.31383 1.13260 0.85894 0.98176 0.91050 1.33744 1.00463 1.00805 0.41593 0.26724 0.27718 1.15951 0.83062 0.90825 0.52690 1.03052 0.97716 0.97806 0.17291 0.13942 0.15962 1.17429 0.81392 0.75433 0.37817 0.90585 0.91564 0.81066 -0.13644 -0.32412 0.19577 1.17435 0.81382 0.74786 0.68189 0.94146 0.82500 0.83566 0.10580 -0.04252 0.25751 1.17438 0.81399 0.75611 0.54403 0.93285 0.93082 0.75585 0.10514 0.10629 0.22972 1.17432 0.81402 0.75013 0.50522 0.91327 0.93335 0.79244 0.03453 0.07711 0.20617 1.17434 0.81408 0.75275 0.50514 0.91887 0.93568 0.77921 0.00789 0.11096 0.22098 1.17441 0.81396 0.76177 0.52114 0.92001 0.86489 0.82227 0.02211 0.16164 0.16224 1.17438 0.81398 0.75792 0.60192 0.80763 0.96426 0.82509 -0.06081 0.00723 0.24532 1.17442 0.81408 0.76949 0.48373 0.78776 0.90668 0.89429 0.01874 0.17936 0.19285 0.51435 0.22408 0.50724 0.20960 0.51135 0.22399 0.49899 0.20798 0.50653 0.20891 -4.4393 1.0922 -0.0289 4.5717 -112.2749 -83.0553 -89.5935 -0.3315 0.0207 0.9405 -17.3003 11.9192 5.3811 -0.3315 0.0207 0.9405 -0.2809 49.2780 -3.7663 22.0107 -2.5087 0.3831 38.2212 11.7904 -0.4798 6.9725 -4877.8322 -914.7338 -149.7126 -47.2148 -6.5618 -36.5577 49.4577 -23.2039 48.1261 -861.7554 -765.3570 -189.6478 55.5394 -0.1432 -6.0819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 AuxInfo=1/0/N:8,10,11,13,9,6,12,7,2,1,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:18ClClO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s6;s7;s8;s6;s2s9s10;s5s11;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.513498 0.000000 6.493494 9.301197 0.000000 4.875047 8.901957 2.291758 0.000000 5.218832 8.437072 1.297551 1.292949 0.000000 2.829313 4.654652 4.857569 4.252618 3.840612 0.000000 1.819989 4.082394 6.095123 5.081800 4.959985 1.427224 0.000000 4.129238 4.090821 5.237625 5.215238 4.495444 1.429325 2.427905 0.000000 2.752809 2.778741 7.337621 6.472985 6.268337 2.487443 1.406773 2.825362 0.000000 4.634326 2.789410 6.627346 6.575187 5.897372 2.481321 2.815367 1.403852 2.462855 0.000000 3.127383 6.117174 3.587459 2.793048 2.451231 1.462672 2.515838 2.536092 3.820123 3.827852 0.000000 4.068308 1.810644 7.541845 7.092649 6.639127 2.844010 2.414831 2.421707 1.407422 1.412085 4.306565 0.000000 4.473263 7.018182 2.339773 2.384581 1.462205 2.518323 3.795551 3.035369 5.001698 4.438495 1.362538 5.235220 0.000000 5.009477 4.942369 4.650168 5.094590 4.151552 2.183287 3.426147 1.094325 3.919603 2.152988 2.764081 3.408779 2.732679 0.000000 2.861705 2.919152 8.265575 7.200763 7.137200 3.473574 2.177532 3.917565 1.092204 3.453963 4.692764 2.181898 5.949747 5.011803 0.000000 5.727129 2.924096 7.137147 7.372609 6.564815 3.471696 3.908431 2.177757 3.449787 1.093094 4.712106 2.180193 5.108776 2.488119 4.353324 0.000000 2.616733 6.685332 3.886203 2.395677 2.603668 2.197849 2.718496 3.499726 4.123434 4.677932 1.097416 4.903284 2.094844 3.847707 4.807549 5.641703 0.000000 5.304021 6.979722 2.438101 3.294894 2.124709 2.909738 4.318177 2.889152 5.337758 4.242203 2.206404 5.282066 1.090776 2.212621 6.368186 4.700317 3.121940 0.000000 1.1786280 0.2649088 0.2162962 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 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= 4656 NPrTT= 23291 LenC2= 4048 LenP2D= 13469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.04D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 148 148 148 148 148 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1431.89762816744 -1431.89842569195 -0.000797524515 -1432.19979148242 -0.301365790467 -1432.14767243832 0.052119044094 -1432.20621666032 -0.058544221994 -1432.22995943822 -0.023742777907 -1432.23076548932 -0.000806051100 -1432.23085540792 -0.000089918601 -1432.23087535505 -0.000019947129 -1432.23097154383 -0.000096188777 -1432.23097128654 0.000000257290 -1432.23097163205 -0.000000345513 -1432.23097185817 -0.000000226118 -1432.23097187757 -0.000000019399 -1432.23097188304 -0.000000005466 -1432.23097188336 -0.000000000325 -1432.23097188337 -0.000000000009 -1432.23097188340 -0.000000000026 -1432.23097188 18 1.428382088790e+03 -5.166652581194e+03 1.413692400247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74653825e+00 4.29689850e-01 -1.13876531e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.017092492 -0.044599904 0.001412442 -0.045604304 0.004928588 -0.004332927 0.058906435 0.060581775 -0.055908243 0.027034890 -0.068227277 0.063494043 -0.075500192 0.006078018 -0.004741961 0.010492663 0.002558913 0.000247674 -0.014416526 0.025625650 0.001539661 0.001748912 0.007544531 -0.002429162 -0.002397875 -0.004595577 0.000151336 -0.000263159 0.010198918 -0.000668559 -0.008222446 -0.012408224 0.011648790 0.024337547 -0.002659725 0.002242071 0.000817121 0.012260108 -0.008099617 0.000992230 0.000629179 0.001135884 0.000081245 -0.000051355 -0.000164878 -0.001115903 0.000869641 0.000162152 0.003798568 0.002919770 -0.005915129 0.002218303 -0.001653029 0.000226422 0.075500192 0.024448948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1432.25633216087 -1432.25635219225 -0.000020031385 -1432.25635159797 0.000000594287 -1432.25635217425 -0.000000576282 -1432.25635242073 -0.000000246477 -1432.25635244195 -0.000000021221 -1432.25635244259 -0.000000000639 -1432.25635244259 -0.000000000002 -1432.25635244260 -0.000000000014 -1432.25635244 9 1.427376164570e+03 -5.123489792555e+03 1.392745226599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.738562 -100.737550 -18.802204 -18.801590 -14.213355 -10.012355 -10.010717 -9.981749 -9.977247 -9.966109 -9.963453 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-0.38736 2.11207 0.06382 0.37263 0.06421 -0.02093 1.17215 -1.00699 -0.39206 -0.67831 0.47360 0.78574 -0.11968 -0.00167 -0.50637 -1.59633 -0.01841 0.00241 -0.59597 0.01927 0.55069 -0.29006 -0.45828 -0.20971 1.16032 -0.88042 -0.74421 1.08281 -0.90706 -0.18790 0.85659 1.20120 -0.02491 -1.20219 -1.06064 -1.18580 -1.61019 -1.73665 -1.33999 1.93782 2.42653 -0.72430 -0.46511 0.00049 0.00114 0.01449 -0.02797 -0.00812 0.01844 0.02869 -0.01014 -0.10647 -0.04623 -0.01832 0.01345 -0.04957 0.00076 -0.00022 -0.02424 -0.12107 -0.02242 0.07821 0.00594 -0.00220 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97496 1.00973 1.09341 0.93051 1.80122 1.78419 1.80181 0.22709 0.22868 0.22765 0.90710 0.68803 0.90838 0.90728 0.60135 0.95181 0.74384 1.22400 0.97480 1.01009 1.09283 0.92742 1.78174 1.80331 1.80223 0.22878 0.22702 0.22770 0.65789 0.93331 0.91273 0.54697 0.95187 0.96411 1.13278 0.85882 0.99212 0.93798 1.18688 1.05819 1.03305 0.35152 0.28935 0.37230 1.13277 0.85883 0.99083 0.93567 1.33266 0.90560 1.04689 0.43926 0.20744 0.36957 1.15967 0.83055 0.90052 0.61014 1.00271 0.94499 0.96425 0.15965 0.02473 0.30489 1.17433 0.81393 0.75464 0.41116 0.90701 0.90028 0.80692 -0.13770 -0.42339 0.19264 1.17451 0.81382 0.74526 0.72889 0.93097 0.78193 0.81344 0.11026 -0.04562 0.24647 1.17439 0.81399 0.75498 0.56680 0.92956 0.92238 0.75511 0.10812 0.10081 0.22445 1.17435 0.81404 0.75207 0.52280 0.91199 0.92885 0.78833 0.02571 0.08269 0.20527 1.17437 0.81409 0.75397 0.52170 0.91270 0.93297 0.77573 0.00105 0.11079 0.21954 1.17441 0.81396 0.76270 0.53207 0.91509 0.97484 0.71419 0.00354 0.14995 0.20595 1.17452 0.81398 0.75458 0.64337 0.76906 0.94727 0.81328 -0.04503 -0.00548 0.23891 1.17440 0.81410 0.76589 0.49113 0.78845 0.96636 0.82835 -0.00456 0.12924 0.22833 0.51430 0.24745 0.50589 0.20471 0.50946 0.22284 0.50025 0.20331 0.50916 0.22019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O N C C C C C C C C H H H H H -0.011033 -0.010663 -0.213002 -0.219510 0.097895 0.600199 -0.299929 -0.350586 -0.206097 -0.216893 -0.246706 -0.104439 -0.181673 0.238249 0.289396 0.267701 0.296440 0.270653 0.00000 -2.02464621e+00 5.96588222e-01 -1.13821987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1461 1.5164 -0.2893 5.3727 -115.2984 -84.3017 -89.5166 -0.3344 -0.3647 -0.8781 -18.9262 12.0705 6.8557 -0.3344 -0.3647 -0.8781 -9.5975 54.0057 -21.1056 17.5409 -2.6685 -6.4578 45.8050 14.0572 -9.1389 4.7363 -5164.8754 -1013.1577 -125.6158 -68.3684 -6.5491 -55.7433 74.3526 -1.7555 88.6228 -946.0422 -765.2015 -201.9132 30.5716 3.2720 -8.1142 0 -1432.2563524 6.331E-9 4.79E-5 -14.0711438,8.9741257,5.0970181,-0.2486416,-0.2711215,-0.6528727 C01[X(C8H5Cl2N1O2)] -2.0246462 0.5965882 -0.113822 @ 0.000005966 -0.000003580 0.000008644 -0.000070872 -0.000004636 -0.000004306 -0.000085964 -0.000104422 0.000013199 -0.000002370 0.000004125 0.000001031 0.000084861 0.000131777 -0.000011531 -0.000018878 0.000014682 0.000012060 -0.000043902 0.000053058 -0.000015387 0.000068825 -0.000022452 0.000017584 -0.000030621 -0.000076741 0.000016827 -0.000107635 -0.000029589 -0.000001808 0.000055724 -0.000009716 -0.000034863 0.000188238 0.000041072 -0.000004179 -0.000043476 -0.000009894 0.000006709 -0.000005450 0.000000663 -0.000009302 0.000003475 0.000012460 0.000001336 0.000008541 -0.000011180 -0.000009520 -0.000010123 0.000006454 0.000017220 0.000003661 0.000007920 -0.000003715 212.99709999999988 AuxInfo=1/0/N:8,10,11,13,9,6,12,7,2,1,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:18ClClO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s6;s7;s8;s6;s2s9s10;s5s11;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000255882 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.99709999999988 0 1 AuxInfo=1/0/N:8,10,11,13,9,6,12,7,2,1,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:18ClClO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s6;s7;s8;s6;s2s9s10;s5s11;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8012.inp" -scrdir="/scratch/" chk=000255882-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 000255882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 0 0 2 0 0 0 0 0 0 0 0 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| 0.000163 0.000050 0.034801 0.009102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.080944e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.1120804657 156 356 156 55 55 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 0 212.99709999999988 AuxInfo=1/0/N:8,10,11,13,9,6,12,7,2,1,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:18ClClO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s6;s7;s8;s6;s2s9s10;s5s11;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.513497 0.000000 6.493494 9.301196 0.000000 4.875047 8.901957 2.291759 0.000000 5.218832 8.437071 1.297551 1.292949 0.000000 2.829313 4.654652 4.857569 4.252618 3.840612 0.000000 1.819989 4.082394 6.095123 5.081800 4.959985 1.427224 0.000000 4.129238 4.090820 5.237625 5.215238 4.495444 1.429325 2.427905 0.000000 2.752809 2.778740 7.337621 6.472984 6.268337 2.487442 1.406773 2.825361 0.000000 4.634326 2.789410 6.627346 6.575187 5.897372 2.481322 2.815368 1.403852 2.462855 0.000000 3.127383 6.117174 3.587459 2.793048 2.451231 1.462671 2.515838 2.536092 3.820123 3.827852 0.000000 4.068308 1.810643 7.541845 7.092649 6.639127 2.844011 2.414831 2.421707 1.407423 1.412085 4.306565 0.000000 4.473262 7.018181 2.339773 2.384581 1.462205 2.518323 3.795551 3.035369 5.001698 4.438495 1.362538 5.235220 0.000000 5.009478 4.942369 4.650168 5.094591 4.151552 2.183288 3.426147 1.094325 3.919603 2.152988 2.764082 3.408779 2.732679 0.000000 2.861704 2.919152 8.265575 7.200762 7.137199 3.473574 2.177533 3.917565 1.092204 3.453963 4.692764 2.181898 5.949747 5.011803 0.000000 5.727129 2.924096 7.137147 7.372609 6.564815 3.471696 3.908431 2.177757 3.449786 1.093094 4.712106 2.180193 5.108776 2.488119 4.353323 0.000000 2.616734 6.685332 3.886203 2.395676 2.603668 2.197849 2.718496 3.499727 4.123434 4.677932 1.097416 4.903285 2.094844 3.847708 4.807549 5.641703 0.000000 5.304021 6.979721 2.438100 3.294894 2.124709 2.909738 4.318177 2.889152 5.337757 4.242203 2.206404 5.282066 1.090776 2.212621 6.368186 4.700317 3.121940 0.000000 C8H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 AuxInfo=1/0/N:8,10,11,13,9,6,12,7,2,1,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:18ClClO1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;s1s6;s6;s7;s8;s6;s2s9s10;s5s11;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 1.1786281 0.2649088 0.2162962 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= 4656 NPrTT= 23291 LenC2= 4048 LenP2D= 13469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.04D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 147 147 147 148 148 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1431.92516318651 -1431.87160089840 0.053562288113 -1432.22492387019 -0.353322971790 -1432.22021847055 0.004705399639 -1432.22362329546 -0.003404824904 -1432.24733159732 -0.023708301866 -1432.25595057738 -0.008618980056 -1432.25623501103 -0.000284433647 -1432.25627509790 -0.000040086871 -1432.25627682589 -0.000001727998 -1432.25634484219 -0.000068016299 -1432.25634451072 0.000000331469 -1432.25634457878 -0.000000068052 -1432.25634441432 0.000000164456 -1432.25634514109 -0.000000726768 -1432.25634515206 -0.000000010971 -1432.25634515251 -0.000000000447 -1432.25634515253 -0.000000000028 -1432.25634515256 -0.000000000021 -1432.25634515 19 1.427376174154e+03 -5.123489777807e+03 1.392745178035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 402653184 MDV= 327571086 LenX= 327571086 LenY= 327546309 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= 12246 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928906. 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= 12246 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= 9.75D-15 1.75D-09 XBig12= 1.05D+03 2.89D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.75D-15 1.75D-09 XBig12= 5.17D+02 5.89D+00. 54 vectors produced by pass 2 Test12= 9.75D-15 1.75D-09 XBig12= 1.87D+00 2.23D-01. 54 vectors produced by pass 3 Test12= 9.75D-15 1.75D-09 XBig12= 3.53D-03 1.13D-02. 53 vectors produced by pass 4 Test12= 9.75D-15 1.75D-09 XBig12= 9.72D-07 1.34D-04. 16 vectors produced by pass 5 Test12= 9.75D-15 1.75D-09 XBig12= 1.01D-10 1.24D-06. 2 vectors produced by pass 6 Test12= 9.75D-15 1.75D-09 XBig12= 2.78D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.201 -4.057 134.176 -0.067 0.188 43.443 532.986 -36.042 337.313 -0.459 1.254 61.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT572S 2018-02-12T21:55:23.000+01:00 -100.73856 -100.73755 -18.80221 -18.80159 -14.21336 -10.01236 -10.01071 -9.98175 -9.97725 -9.96612 -9.96345 -9.96323 -9.95942 -9.21752 -9.21650 -7.04342 -7.04240 -7.02951 -7.02905 -7.02862 -7.02790 -1.10971 -0.95454 -0.86273 -0.82720 -0.79897 -0.77956 -0.72935 -0.71602 -0.65324 -0.60658 -0.57439 -0.53663 -0.50949 -0.49351 -0.47027 -0.46814 -0.45788 -0.44450 -0.42917 -0.42629 -0.40468 -0.39629 -0.37679 -0.35966 -0.35178 -0.32651 -0.30426 -0.29874 -0.29631 -0.26919 -0.26625 -0.25876 -0.24659 -0.24024 -0.15371 -0.09477 -0.08653 -0.06391 -0.02783 -0.02455 0.05449 0.06247 0.06849 0.08968 0.11718 0.11757 0.11974 0.15167 0.15916 0.18168 0.19245 0.20730 0.22277 0.23929 0.25700 0.26110 0.26926 0.28683 0.29025 0.29588 0.31285 0.31582 0.32723 0.34263 0.34446 0.34771 0.36447 0.37959 0.38664 0.38726 0.39875 0.40291 0.44419 0.46835 0.47245 0.47947 0.51168 0.51757 0.52189 0.54580 0.55862 0.57486 0.59806 0.60839 0.64523 0.65099 0.66083 0.66698 0.68543 0.69580 0.71469 0.72525 0.73256 0.76764 0.78019 0.80356 0.83350 0.88293 0.89873 0.91950 0.94281 0.96785 1.01179 1.06681 1.07105 1.10193 1.14988 1.23877 1.26714 1.32662 1.34892 1.40227 1.53597 1.71980 5.83800 5.84908 5.86976 5.87440 5.88099 5.90465 8.75179 8.83146 22.20242 22.43187 22.49074 22.52541 22.59635 22.65131 22.67632 22.73019 31.29358 41.44394 41.53910 217.64825 217.74290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O N C C C C C C C C H H H H H -0.011012 -0.010685 -0.212996 -0.219504 0.097885 0.600234 -0.300007 -0.350546 -0.206142 -0.216809 -0.246718 -0.104430 -0.181707 0.238205 0.289406 0.267671 0.296463 0.270693 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O N C C C C C C C C -0.011012 -0.010685 -0.212996 -0.219504 0.097885 0.600234 -0.300007 -0.112341 0.083264 0.050861 0.049745 -0.104430 0.088986 0.00000 -2.02043012e+00 -6.20791853e-01 -1.38600985e-03 2.52201261e+02 -4.05651457e+00 1.34175735e+02 -6.71457251e-02 1.87796981e-01 4.34432432e+01 -6.1853 -2.4290 -0.0031 -0.0022 -0.0014 3.7570 27.9862 53.2737 78.2483 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 27.9555 53.2669 78.2483 131.4234 160.4001 176.7561 177.8376 225.3219 249.1613 347.6847 369.3233 398.6092 447.7404 458.8452 544.8403 550.9892 640.3365 652.4526 665.5628 726.7184 738.3132 822.5413 847.9413 855.8680 873.8073 935.0972 958.8185 1008.3819 1026.5249 1087.1334 1136.2584 1200.7231 1224.6162 1239.7213 1280.8951 1294.2592 1358.2721 1384.6933 1393.0727 1457.6701 1551.1267 1590.1826 1633.6873 3135.6219 3155.3635 3181.0400 3187.3872 3199.2017 8.1192 9.6252 13.2904 3.7919 5.7893 16.8323 4.3625 13.3339 10.4535 4.0967 8.8883 10.3809 3.0349 8.5256 5.1587 4.6337 8.3484 5.0424 8.9555 3.9526 8.6328 1.4387 5.2875 1.8122 1.4147 5.7888 1.3666 1.2312 3.7160 2.5942 1.5959 2.6881 2.0230 1.7420 1.7781 1.5152 3.8611 4.5558 5.3168 2.7205 7.5820 6.9186 5.7940 1.0891 1.0889 1.0968 1.0940 1.0952 0.0037 0.0161 0.0479 0.0386 0.0878 0.3098 0.0813 0.3989 0.3824 0.2918 0.7143 0.9718 0.3585 1.0576 0.9022 0.8288 2.0168 1.2647 2.3373 1.2299 2.7726 0.5735 2.2399 0.7821 0.6364 2.9823 0.7402 0.7376 2.3071 1.8064 1.2140 2.2834 1.7875 1.5774 1.7188 1.4954 4.1969 5.1466 6.0793 3.4057 10.7480 10.3077 9.1110 6.3089 6.3876 6.5392 6.5484 6.6043 0.0041 2.6711 2.6121 2.2857 0.0117 0.2642 0.0316 1.3096 0.6980 0.2929 8.1950 7.0720 12.8336 12.2398 1.7576 7.5617 0.5381 0.4063 3.3402 0.9638 65.5719 45.0342 14.0606 20.3034 18.1143 40.2865 0.7806 46.2768 37.5792 76.4911 57.1396 334.7374 119.6029 23.5511 4.6655 12.5854 34.1480 69.8367 69.5196 80.3002 23.1902 171.0192 130.4873 4.5045 3.0983 0.8018 1.5103 10.7282 17 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.41 0.00 0.01 -0.46 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.41 0.00 -0.01 0.48 0.00 0.00 -0.07 0.00 0.00 0.28 0.00 0.00 0.15 0.00 0.00 0.34 0.00 0.00 0.13 0.00 0.00 -0.26 0.00 0.00 -0.12 0.00 0.00 -0.37 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.51 0.00 0.00 0.15 0.00 0.00 -0.32 0.00 0.00 -0.05 0.00 0.00 -0.22 0.20 -0.21 0.00 -0.09 0.21 0.00 0.23 0.37 -0.01 -0.27 0.25 0.00 0.01 0.17 0.00 -0.04 -0.22 0.00 0.05 -0.15 0.00 -0.13 -0.18 0.00 0.04 -0.03 0.00 -0.15 -0.06 0.00 -0.04 -0.23 0.00 -0.06 0.01 0.00 0.06 -0.12 0.01 -0.18 -0.22 0.00 0.11 0.02 0.00 -0.23 -0.03 0.00 -0.08 -0.21 0.00 0.24 -0.15 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.40 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 0.31 0.00 0.01 -0.79 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 -0.43 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.31 0.00 0.00 -0.58 0.00 0.00 0.42 0.00 0.00 -0.15 0.00 0.00 0.03 0.43 0.01 -0.01 0.06 -0.35 0.04 -0.20 0.04 0.01 -0.29 0.03 -0.06 -0.23 0.01 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