Gaussian 09 GINC-KIMIK2067 CBGUSER 000292114 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 175.54809999999998 0 1 AuxInfo=1/0/N:9,5,12,10,8,11,4,6,7,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s7;s1s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15261.inp" -scrdir="/scratch/" chk=000292114.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 000292114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 7 8 8 9 9 9 10 10 11 12 11 7 21 6 6 7 8 6 9 13 14 10 11 15 16 17 18 12 19 12 20 1.7219 1.3425 1.0499 1.2297 1.4751 1.4161 1.4125 1.5084 1.5236 1.1119 1.1119 1.4237 1.3836 1.092 1.0989 1.0951 1.0989 1.3777 1.0903 1.4149 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 6 6 6 9 9 13 3 3 4 2 2 4 4 4 11 5 5 5 16 16 17 7 7 12 1 1 8 10 10 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 7 8 8 9 13 14 13 14 14 4 5 5 4 10 10 11 15 15 16 17 18 17 18 18 12 19 19 8 12 12 11 20 20 112.6965 119.2056 122.893 117.9014 112.1378 109.4731 109.4743 109.8706 109.8704 105.817 119.3392 121.4909 119.1699 123.6309 114.7763 121.5929 119.8818 120.1816 119.9366 111.3881 111.4829 111.3879 108.0456 106.2634 108.0452 119.2839 118.4815 122.2346 119.4907 118.395 122.1142 119.2258 121.0693 119.7048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 21 21 7 7 8 8 6 6 8 8 6 6 7 7 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 2 2 4 4 4 4 15 15 7 7 19 19 1 1 8 8 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 10 3 5 3 5 2 10 2 10 11 15 11 15 3 4 3 4 3 4 16 17 18 16 17 18 16 17 18 12 19 12 19 1 12 1 12 11 20 11 20 10 20 10 20 -0.0132 179.9907 0.0169 -179.9817 -179.98 0.0215 0.0035 179.9993 -179.9995 -0.0037 179.9995 0.0006 0.0026 -179.9963 -0.0133 179.9853 122.1994 -57.8021 -122.2265 57.7721 59.2277 -179.9974 -59.2232 -62.7583 58.0166 178.7908 -178.7849 -58.01 62.7643 179.9981 -0.0004 0.0019 -179.9966 -179.9991 0.0003 -0.0003 179.9991 0.001 -179.9996 179.9994 -0.0012 179.9973 -0.0021 -0.0021 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4133 LenP2D= 14216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.98D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00654 0.00941 0.01420 0.01658 0.01935 0.01985 0.02029 0.02099 0.02111 0.02120 0.02197 0.02234 0.04002 0.05293 0.05613 0.05631 0.09596 0.09803 0.12976 0.14699 0.15945 0.16000 0.16002 0.16012 0.16054 0.17045 0.21772 0.21967 0.22648 0.24122 0.24687 0.25013 0.25022 0.25757 0.28927 0.30235 0.31569 0.32398 0.32404 0.33802 0.33866 0.34194 0.34420 0.34519 0.34634 0.34842 0.36133 0.39205 0.40109 0.43313 0.43938 0.47194 0.50993 0.62381 0.79084 0.90650 RFO step: Lambda=-2.95189747D-07. 1 2 0.00043185 0.00000016 0.00000014 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 D44 D45 3.44864 2.59347 1.95680 2.43902 2.78911 2.72816 2.69705 2.87882 2.90711 2.09615 2.09617 2.68447 2.63776 2.06558 2.08421 2.08667 2.08420 2.65124 2.06578 2.68006 2.06722 1.86580 2.07774 2.13187 2.07357 1.98060 1.89091 1.89158 1.92658 1.92667 1.84180 2.08453 2.08903 2.10963 2.12722 2.06180 2.09416 2.09029 2.10163 2.09126 1.93837 1.92398 1.93852 1.89563 1.87008 1.89565 2.09966 2.06683 2.11670 2.08464 2.07411 2.12444 2.08424 2.10228 2.09666 0.00066 -3.14094 -0.00129 3.13952 3.14008 -0.00229 -0.00028 3.14132 3.14153 -0.00006 -3.14115 0.00021 0.00022 3.14158 -0.00239 3.13998 2.14373 -0.99708 -2.14913 0.99325 1.04062 -3.14072 -1.03874 -1.08575 1.01610 3.11808 -3.11526 -1.01341 1.08857 3.14148 -0.00014 -0.00012 3.14144 3.14126 -0.00022 -0.00010 -3.14158 0.00013 -3.14158 -3.14143 0.00005 -3.14144 0.00027 0.00004 -3.14144 -0.00006 -0.00014 0.00014 0.00019 0.00002 0.00006 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00008 0.00001 0.00010 0.00002 -0.00012 -0.00009 0.00006 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00006 0.00012 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00007 0.00000 -0.00006 0.00006 -0.00001 -0.00005 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00012 0.00024 -0.00002 -0.00008 -0.00003 0.00006 -0.00004 0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00011 -0.00006 0.00005 0.00001 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00006 -0.00004 0.00001 0.00003 -0.00005 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00004 0.00003 0.00005 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00003 0.00007 0.00007 0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00026 0.00050 0.00026 0.00000 0.00025 0.00000 -0.00006 0.00005 -0.00002 -0.00003 0.00019 0.00001 0.00004 0.00005 0.00006 0.00006 -0.00018 0.00004 0.00021 0.00007 -0.00055 -0.00026 0.00010 0.00016 0.00004 -0.00015 -0.00008 0.00006 0.00007 0.00005 0.00006 -0.00016 0.00009 -0.00015 0.00042 -0.00027 0.00007 -0.00010 0.00003 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00017 0.00011 0.00025 -0.00001 -0.00024 0.00022 0.00001 -0.00023 0.00007 0.00008 -0.00010 0.00032 -0.00007 0.00035 0.00007 0.00007 0.00005 0.00004 -0.00006 -0.00002 -0.00004 0.00000 0.00004 -0.00038 0.00003 -0.00039 -0.00002 -0.00044 0.00004 0.00003 0.00002 0.00016 0.00015 0.00013 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00016 -0.00037 0.00074 0.00024 -0.00009 0.00022 0.00006 -0.00010 0.00006 -0.00001 -0.00002 0.00023 -0.00002 0.00002 0.00005 0.00005 0.00005 -0.00016 0.00003 0.00021 0.00005 -0.00045 -0.00032 0.00015 0.00017 0.00007 -0.00010 -0.00003 0.00002 0.00003 -0.00001 0.00003 -0.00015 0.00013 -0.00020 0.00047 -0.00027 0.00004 -0.00007 0.00003 0.00004 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00005 -0.00017 0.00012 0.00021 -0.00002 -0.00020 0.00020 0.00002 -0.00022 0.00010 0.00013 -0.00006 0.00035 -0.00003 0.00038 0.00011 0.00009 0.00007 0.00005 -0.00008 -0.00004 -0.00005 0.00000 0.00001 -0.00040 0.00001 -0.00040 -0.00006 -0.00047 0.00005 0.00004 0.00003 0.00012 0.00011 0.00010 0.00009 0.00009 0.00008 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 3.44848 2.59310 1.95754 2.43926 2.78902 2.72838 2.69711 2.87872 2.90717 2.09614 2.09615 2.68470 2.63774 2.06561 2.08426 2.08672 2.08425 2.65108 2.06580 2.68026 2.06727 1.86535 2.07742 2.13202 2.07374 1.98067 1.89081 1.89156 1.92660 1.92671 1.84179 2.08455 2.08887 2.10976 2.12702 2.06227 2.09389 2.09033 2.10156 2.09129 1.93841 1.92396 1.93856 1.89561 1.87005 1.89563 2.09971 2.06665 2.11682 2.08485 2.07409 2.12424 2.08444 2.10230 2.09644 0.00077 -3.14081 -0.00136 3.13987 3.14005 -0.00191 -0.00017 3.14140 -3.14159 -0.00001 -3.14123 0.00018 0.00018 3.14158 -0.00238 3.13958 2.14374 -0.99748 -2.14919 0.99277 1.04066 -3.14068 -1.03871 -1.08564 1.01621 3.11818 -3.11517 -1.01333 1.08864 3.14143 -0.00018 -0.00014 3.14143 3.14129 -0.00020 -0.00012 3.14158 0.00013 -3.14157 -3.14145 0.00004 -3.14144 0.00026 0.00005 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000042 0.002694 0.000432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.681034e-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 1 2 2 3 4 4 4 5 5 5 5 7 8 8 9 9 9 10 10 11 12 11 7 21 6 6 7 8 6 9 13 14 10 11 15 16 17 18 12 19 12 20 1.8249 1.3724 1.0355 1.2907 1.4759 1.4437 1.4272 1.5234 1.5384 1.1092 1.1092 1.4206 1.3958 1.0931 1.1029 1.1042 1.1029 1.403 1.0932 1.4182 1.0939 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 6 6 7 6 6 6 9 9 13 3 3 4 2 2 4 4 4 11 5 5 5 16 16 17 7 7 12 1 1 8 10 10 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 7 8 8 9 13 14 13 14 14 4 5 5 4 10 10 11 15 15 16 17 18 17 18 18 12 19 19 8 12 12 11 20 20 106.9024 119.0459 122.1471 118.807 113.48 108.3414 108.3797 110.3849 110.3903 105.5272 119.4346 119.6925 120.8729 121.8805 118.1327 119.9868 119.765 120.4143 119.8206 111.0602 110.2357 111.0692 108.6115 107.1476 108.6128 120.3017 118.4205 121.2779 119.441 118.8376 121.7214 119.4181 120.4519 120.13 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D43 D44 21 21 7 7 8 8 6 6 8 8 6 6 7 7 9 9 13 13 14 14 6 6 6 13 13 13 14 14 14 2 2 4 4 4 4 15 15 7 7 19 19 1 1 8 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 10 3 5 3 5 2 10 2 10 11 15 11 15 3 4 3 4 3 4 16 17 18 16 17 18 16 17 18 12 19 12 19 1 12 1 12 11 20 11 20 10 20 10 0.0379 -179.9624 -0.0742 179.8812 179.9132 -0.1314 -0.016 179.9843 -180.0038 -0.0035 -179.9745 0.0122 0.0128 179.9995 -0.1372 179.9075 122.8265 -57.1288 -123.1359 56.9088 59.6229 -179.9501 -59.5155 -62.209 58.218 178.6526 -178.4914 -58.0644 62.3702 179.9936 -0.0082 -0.0067 179.9915 179.9809 -0.0124 -0.0059 180.0008 0.0075 -179.9991 -179.9907 0.0028 -179.9912 0.0154 0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.54809999999998 AuxInfo=1/0/N:9,5,12,10,8,11,4,6,7,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s7;s1s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.825539 0.000000 6.306409 2.548100 0.000000 4.003946 2.431823 2.337865 0.000000 5.429734 4.391128 2.392807 2.572976 0.000000 5.222649 2.884442 1.229720 1.475070 1.508439 0.000000 4.486823 1.342520 2.773471 1.416148 3.864787 2.493965 0.000000 2.687919 3.681656 3.631937 1.412486 2.980249 2.536521 2.423359 0.000000 6.946193 5.208235 2.748956 3.890299 1.523559 2.515692 5.007934 4.489805 0.000000 3.978685 2.330551 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0.00245 -0.00825 0.01349 -0.02794 0.00883 -0.00819 -0.00294 1 Cl 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 O 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 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 1 Cl 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 O 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 0.74381 1.22405 0.97431 1.00989 1.08601 0.92613 1.79594 1.79066 1.80254 0.22742 0.22777 0.22763 0.84200 0.77558 0.91785 0.79059 0.68438 0.96811 1.13224 0.85950 0.94308 0.89100 1.08721 1.13769 1.24921 0.26205 0.34491 0.49674 1.13239 0.85931 0.96123 0.86826 1.26933 1.14630 1.00472 0.39183 0.26557 0.37971 1.17421 0.81389 0.74433 0.44803 0.90636 0.90925 0.84470 -0.06575 -0.21675 0.26593 1.17421 0.81419 0.72481 0.63692 0.89382 0.88502 0.92093 0.08886 0.15074 0.19864 1.17456 0.81373 0.79451 0.29801 0.91898 0.90303 0.67201 0.02306 0.01868 0.15993 1.17442 0.81386 0.77797 0.31234 0.91860 0.84742 0.77894 0.03502 0.02905 0.17846 1.17432 0.81393 0.74801 0.55407 0.91695 0.94824 0.77122 -0.05829 0.17926 0.22405 1.17420 0.81434 0.72339 0.69241 0.85506 0.93371 0.93642 0.12276 0.20304 0.23848 1.17433 0.81407 0.75282 0.53200 0.90248 0.95455 0.78257 0.04393 0.13970 0.24071 1.17431 0.81395 0.74429 0.64465 0.90340 0.84988 0.86172 -0.00207 -0.02933 0.25622 1.17439 0.81403 0.75741 0.50813 0.95752 0.90814 0.75243 0.15719 -0.06040 0.21913 0.50588 0.25417 0.50588 0.25415 0.51493 0.21735 0.51063 0.25756 0.51404 0.26556 0.51063 0.25757 0.51068 0.22162 0.51219 0.22853 0.42728 0.17176 0.4149 1.6099 -0.0298 1.6628 -76.1181 -79.0151 -78.2864 9.1051 -0.2069 -0.6644 1.6885 -1.2086 -0.4799 9.1051 -0.2069 -0.6644 31.0432 -39.1433 22.6462 23.2414 -26.2176 9.3039 22.3222 -15.9175 7.5367 -0.4655 -2440.2028 -1142.2469 -104.4532 167.3495 57.1344 100.8930 1.4498 56.7769 3.5956 -580.4578 -434.2494 -208.5971 -2.5360 17.2445 26.6829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:9,5,12,10,8,11,4,6,7,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s7;s1s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.012740 0.000000 6.476728 2.527188 0.000000 4.123956 2.461821 2.390923 0.000000 5.551708 4.411137 2.436088 2.608957 0.000000 5.327701 2.887796 1.290674 1.475932 1.523407 0.000000 4.641179 1.372406 2.814515 1.443678 3.918706 2.516267 0.000000 2.789794 3.740994 3.697997 1.427220 3.018692 2.541068 2.471207 0.000000 7.080724 5.227318 2.790757 3.942597 1.538376 2.560247 5.072736 4.543722 0.000000 4.108753 2.395832 4.234572 2.480365 5.089071 3.819992 1.420561 2.841468 6.371781 0.000000 1.824940 4.188186 4.832918 2.441997 4.414500 3.807913 2.816336 1.395845 5.937427 2.436046 0.000000 2.799727 3.683427 5.066663 2.850254 5.293314 4.325743 2.448976 2.457941 6.739083 1.402973 1.418224 0.000000 5.202492 4.870391 3.155098 2.860320 1.109237 2.148180 4.217385 2.930272 2.187645 5.241408 4.261784 5.265241 0.000000 5.196891 4.872980 3.157237 2.859440 1.109247 2.148686 4.218161 2.926165 2.187722 5.241284 4.258024 5.263266 1.766236 0.000000 2.907931 4.645382 4.062594 2.193461 2.660011 2.782903 3.469292 1.093059 4.178015 3.934355 2.158848 3.442734 2.390963 2.384014 0.000000 7.595113 5.193293 2.749065 4.239417 2.191446 2.831488 5.213631 4.994846 1.102916 6.553829 6.356402 7.043597 2.555378 3.109319 4.747059 0.000000 7.436954 6.280204 3.884773 4.775874 2.181972 3.508306 6.015384 5.130660 1.104218 7.249281 6.517140 7.467662 2.518046 2.517159 4.551937 1.792506 0.000000 7.591703 5.193967 2.749436 4.238087 2.191558 2.830804 5.213062 4.992390 1.102913 6.552753 6.353807 7.041619 3.109362 2.556639 4.744018 1.774860 1.792519 0.000000 4.980493 2.599886 4.869138 3.461293 6.044897 4.680775 2.165910 3.934468 7.238568 1.093161 3.438156 2.180796 6.240707 6.241372 5.027427 7.346754 8.170894 7.346122 0.000000 2.921360 4.566253 6.138836 3.944074 6.358408 5.419654 3.443515 3.442150 7.820287 2.172712 2.183017 1.093927 6.282523 6.280379 4.334801 8.127311 8.523929 8.125206 2.524964 0.000000 6.419586 1.035493 1.591875 2.447269 3.774297 2.297825 1.944762 3.864370 4.371501 3.244109 4.618215 4.393318 4.345226 4.348219 4.590713 4.282805 5.455486 4.283854 3.603923 5.367051 0.000000 1.2050306 0.5002921 0.3550906 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4123 LenP2D= 14137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.47D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.903728642667 -957.932907359115 -0.029178716448 -958.084352612748 -0.151445253633 -958.044968554091 0.039384058658 -958.140365262829 -0.095396708738 -958.142994283454 -0.002629020626 -958.143204123976 -0.000209840521 -958.143261626628 -0.000057502653 -958.143270818627 -0.000009191999 -958.143369506133 -0.000098687506 -958.143369569550 -0.000000063417 -958.143369525927 0.000000043623 -958.143369757455 -0.000000231528 -958.143369767595 -0.000000010139 -958.143369768073 -0.000000000478 -958.143369768126 -0.000000000053 -958.143369768119 0.000000000007 -958.143369768121 -0.000000000002 -958.143369768 18 9.551005461912e+02 -3.755996696750e+03 1.092533107282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63225655e-01 6.33382347e-01 -1.17147630e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.029933348 0.039114635 0.001423261 0.036392687 -0.029358093 -0.001820391 0.047984629 -0.060974366 -0.002276476 0.002966404 0.005589336 -0.000199912 0.002561800 0.011211142 -0.000239899 -0.046477363 0.049399126 0.002289907 -0.014109116 -0.003244272 0.000755132 0.005785826 0.005742010 -0.000340996 0.007279208 -0.002211697 -0.000370325 0.009054501 -0.006994923 -0.000432811 0.012629351 -0.022947956 -0.000567920 -0.009812682 0.007190197 0.000504150 -0.000930057 -0.001621306 0.002011548 -0.001151187 -0.001603666 -0.001877904 -0.000554374 0.001080122 0.000024983 0.000347180 -0.001382375 -0.002908661 0.001244356 0.005907305 -0.000091483 0.000660530 -0.001362961 0.002853120 0.000252814 -0.001723259 -0.000009302 -0.000999331 0.000068293 0.000047876 -0.023191828 0.008122708 0.001226104 0.060974366 0.016621354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.156952343252 -958.156960523645 -0.000008180393 -958.156956544120 0.000003979525 -958.156962073502 -0.000005529382 -958.156962219022 -0.000000145520 -958.156962229326 -0.000000010305 -958.156962231792 -0.000000002466 -958.156962231961 -0.000000000169 -958.156962231995 -0.000000000034 -958.156962231994 0.000000000001 -958.156962232 10 9.544581771055e+02 -3.731337498756e+03 1.080512747990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 -100.712558 -18.790180 -18.784612 -10.014058 -9.995356 -9.979091 -9.944453 -9.943300 -9.943236 -9.929789 -9.926266 -9.895851 -9.191538 -7.017392 -7.003432 -7.003268 -0.992237 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1.978317 2.354268 1.490091 1.552548 2.578216 2.481023 1.543915 2.150295 2.361469 2.695803 2.439572 2.933308 2.381499 2.061730 3.156855 3.204911 2.858285 2.562827 2.304684 2.704226 2.574946 2.766296 2.418308 2.911478 2.874809 2.949288 2.827823 2.963243 2.806661 3.024914 2.897544 2.881664 2.461980 2.633825 2.923535 2.953936 2.912657 2.838143 2.773329 3.262963 2.725028 2.852507 2.904082 5.236200 5.129734 16.518767 16.517783 16.577800 34.867816 57.410809 57.409729 57.411155 57.405781 57.400260 57.381277 57.399515 57.391120 57.381951 105.843834 105.846145 561.940119 9.544581771055D+02 PT829.600S 2018-04-10T09:55:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.014674 -0.403627 -0.278669 0.175805 -0.488127 0.223496 0.133922 -0.271760 -0.693809 -0.337142 -0.217012 -0.187976 0.239949 0.239967 0.267718 0.231803 0.220403 0.231793 0.267703 0.259281 0.400954 0.00000 -9.97909 -9.94445 -9.94330 -9.94324 -9.92979 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-0.17779 -0.44871 -0.06631 0.55197 -0.25044 0.11688 0.15401 -0.11717 -0.24565 0.20325 -0.17899 -0.00246 -0.58936 0.02129 0.95579 -0.00564 0.21646 -0.30910 0.53547 0.39790 -0.06150 1.22266 -0.15434 0.26238 -0.42790 1.00536 -3.18578 -0.63032 0.01773 -0.01373 1.21712 -0.75307 1.68884 0.13314 -0.39525 0.47032 -0.49239 0.99739 -0.33385 0.01064 0.09808 0.00003 0.02017 -0.01090 -0.02102 -0.02066 0.01050 -0.00408 -0.06403 -0.02128 0.00605 -0.01549 0.00093 -0.03278 -0.00947 -0.04490 -0.00373 1 Cl 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 O 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 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 1 Cl 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 O 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 0.74383 1.22402 0.97466 1.01021 1.08808 0.92962 1.79532 1.78951 1.80268 0.22787 0.22834 0.22788 0.82888 0.75471 0.91635 0.81869 0.71415 0.98353 1.13230 0.85942 0.94868 0.89847 1.08469 1.12874 1.24194 0.24246 0.35581 0.49758 1.13249 0.85923 0.96377 0.89995 1.24587 1.12248 1.01044 0.40725 0.27434 0.39861 1.17425 0.81393 0.74352 0.47158 0.89658 0.90090 0.84010 -0.07010 -0.20806 0.26899 1.17424 0.81419 0.72485 0.64559 0.89032 0.87511 0.92241 0.09339 0.15066 0.19027 1.17466 0.81375 0.79258 0.34591 0.90622 0.88504 0.65750 0.01311 0.00659 0.17480 1.17448 0.81389 0.77623 0.33497 0.91358 0.83677 0.76971 0.02307 0.03818 0.18278 1.17435 0.81395 0.75003 0.56559 0.91059 0.94635 0.76351 -0.05250 0.17607 0.22574 1.17423 0.81436 0.72341 0.69808 0.84463 0.93000 0.93612 0.12085 0.19664 0.23888 1.17435 0.81410 0.75222 0.54058 0.89965 0.94729 0.78127 0.04079 0.13912 0.24474 1.17444 0.81397 0.74070 0.68235 0.87969 0.81892 0.84949 -0.02303 -0.03533 0.25347 1.17442 0.81406 0.75871 0.52398 0.95789 0.89869 0.74487 0.15685 -0.05876 0.22120 0.50674 0.25297 0.50678 0.25317 0.51307 0.21768 0.50866 0.25890 0.51032 0.27484 0.50865 0.25894 0.50911 0.22531 0.51058 0.22736 0.43874 0.17724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.058332 -0.390078 -0.314435 0.168310 -0.481033 0.229852 0.136338 -0.273675 -0.677175 -0.334129 -0.154667 -0.191906 0.240288 0.240045 0.269258 0.232448 0.214834 0.232403 0.265577 0.262053 0.384022 0.00000 7.71710608e-02 7.56691454e-01 -9.43331507e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1961 1.9233 -0.0240 1.9334 -76.6276 -80.7025 -78.7320 11.1572 -0.1963 -0.8057 2.0597 -2.0151 -0.0446 11.1572 -0.1963 -0.8057 34.6727 -35.5360 22.4748 22.0823 -26.8131 9.2161 23.5614 -16.1863 7.7333 -0.6583 -2513.5124 -1204.7901 -105.4597 201.6093 58.5437 134.6073 -0.9261 58.7716 2.1958 -605.1140 -448.0871 -217.5494 -3.5024 18.2410 34.5512 0 -958.1569622 4.537E-9 7.951E-5 1.5313588,-1.4981883,-0.0331705,8.2951348,-0.1459611,-0.5989942 C01 [X(C9H9Cl1O2)] 0.0771711 0.7566915 -0.0094333 @ 0.000019661 -0.000059046 -0.000001961 -0.000169902 0.000028002 0.000009372 0.000124984 -0.000146720 -0.000008026 -0.000020648 0.000135915 0.000005450 0.000011401 0.000012370 0.000010518 -0.000122464 0.000114921 -0.000007946 0.000162709 -0.000277034 -0.000005160 -0.000006649 -0.000070370 0.000001398 -0.000007357 -0.000005320 -0.000003220 -0.000169458 0.000136956 0.000011276 -0.000063530 0.000224250 0.000002532 0.000110286 -0.000177121 -0.000003048 -0.000005788 -0.000016678 -0.000001313 -0.000004034 -0.000010560 -0.000008734 0.000011061 0.000006682 -0.000002680 0.000007530 -0.000008358 -0.000015383 0.000006803 0.000020924 -0.000003885 0.000009903 -0.000007077 0.000010666 0.000018059 -0.000019645 0.000003422 -0.000024011 0.000016955 0.000003936 0.000111448 0.000100956 0.000002788 175.54809999999998 AuxInfo=1/0/N:9,5,12,10,8,11,4,6,7,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s7;s1s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292114 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:9,5,12,10,8,11,4,6,7,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s7;s1s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15770.inp" -scrdir="/scratch/" chk=000292114-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 000292114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000302 0.000092 0.007765 0.002424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.2095951620 146 336 146 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 21 21 21 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 0 175.54809999999998 AuxInfo=1/0/N:9,5,12,10,8,11,4,6,7,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s7;s1s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.012740 0.000000 6.476729 2.527187 0.000000 4.123957 2.461821 2.390923 0.000000 5.551708 4.411137 2.436089 2.608957 0.000000 5.327701 2.887796 1.290675 1.475931 1.523407 0.000000 4.641179 1.372406 2.814515 1.443678 3.918707 2.516267 0.000000 2.789794 3.740994 3.697998 1.427220 3.018692 2.541068 2.471207 0.000000 7.080723 5.227318 2.790757 3.942597 1.538376 2.560246 5.072736 4.543722 0.000000 4.108753 2.395832 4.234572 2.480365 5.089072 3.819992 1.420560 2.841468 6.371781 0.000000 1.824940 4.188187 4.832919 2.441997 4.414500 3.807913 2.816337 1.395845 5.937426 2.436046 0.000000 2.799727 3.683427 5.066663 2.850254 5.293315 4.325743 2.448975 2.457940 6.739083 1.402973 1.418225 0.000000 5.202492 4.870391 3.155098 2.860320 1.109237 2.148180 4.217385 2.930273 2.187644 5.241408 4.261784 5.265241 0.000000 5.196891 4.872979 3.157237 2.859439 1.109247 2.148686 4.218161 2.926165 2.187721 5.241284 4.258024 5.263266 1.766236 0.000000 2.907931 4.645382 4.062595 2.193461 2.660011 2.782903 3.469292 1.093060 4.178014 3.934355 2.158848 3.442734 2.390962 2.384013 0.000000 7.595112 5.193293 2.749065 4.239416 2.191446 2.831487 5.213631 4.994846 1.102916 6.553828 6.356402 7.043596 2.555377 3.109319 4.747059 0.000000 7.436954 6.280204 3.884773 4.775874 2.181971 3.508306 6.015384 5.130661 1.104217 7.249281 6.517140 7.467662 2.518046 2.517160 4.551937 1.792506 0.000000 7.591703 5.193967 2.749437 4.238086 2.191558 2.830804 5.213063 4.992390 1.102914 6.552754 6.353807 7.041619 3.109362 2.556639 4.744018 1.774861 1.792519 0.000000 4.980493 2.599886 4.869138 3.461294 6.044897 4.680776 2.165910 3.934468 7.238568 1.093161 3.438157 2.180796 6.240707 6.241372 5.027427 7.346753 8.170894 7.346123 0.000000 2.921360 4.566253 6.138835 3.944075 6.358409 5.419654 3.443514 3.442150 7.820286 2.172712 2.183017 1.093927 6.282523 6.280379 4.334801 8.127310 8.523929 8.125206 2.524964 0.000000 6.419586 1.035493 1.591875 2.447269 3.774298 2.297826 1.944763 3.864370 4.371501 3.244109 4.618216 4.393318 4.345226 4.348219 4.590714 4.282804 5.455486 4.283854 3.603923 5.367051 0.000000 C9H9ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:9,5,12,10,8,11,4,6,7,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s2s4;s4;s5;s7;s1s8;s10s11;s5;s5;s8;s9;s9;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2050304 0.5002921 0.3550906 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= 4465 NPrTT= 22433 LenC2= 4123 LenP2D= 14137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.47D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.926821251359 -957.914274472801 0.012546778557 -958.076247035292 -0.161972562491 -958.023449474157 0.052797561135 -958.144012247871 -0.120562773714 -958.155650639663 -0.011638391792 -958.156650201230 -0.000999561567 -958.156849124756 -0.000198923526 -958.156874862198 -0.000025737442 -958.156933089908 -0.000058227710 -958.156932995425 0.000000094483 -958.156933118710 -0.000000123285 -958.156933255367 -0.000000136657 -958.156933276043 -0.000000020675 -958.156933277112 -0.000000001070 -958.156933277428 -0.000000000315 -958.156933277438 -0.000000000011 -958.156933277443 -0.000000000004 -958.156933277 18 9.544579027394e+02 -3.731336556648e+03 1.080512125469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 4.11D+02 1.23D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.28D+02 2.71D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 5.69D-01 1.82D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 6.44D-04 4.96D-03. 50 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 1.71D-07 3.97D-05. 9 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 1.02D-11 4.09D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.80D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.147 2.297 128.816 -0.005 -0.003 53.373 323.562 27.054 271.339 -0.043 -0.010 81.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.200S 2018-04-10T09:58:47.000+02:00 -100.71259 -18.79018 -18.78462 -10.01406 -9.99536 -9.97910 -9.94446 -9.94331 -9.94325 -9.92980 -9.92627 -9.89585 -9.19156 -7.01741 -7.00346 -7.00330 -0.99224 -0.96121 -0.82409 -0.77416 -0.73488 -0.70924 -0.67936 -0.62267 -0.59209 -0.55824 -0.52475 -0.48365 -0.47377 -0.44861 -0.43337 -0.42502 -0.41515 -0.39472 -0.38856 -0.36605 -0.36119 -0.34856 -0.34265 -0.33627 -0.33083 -0.31560 -0.31531 -0.27941 -0.27878 -0.25940 -0.23318 -0.21230 -0.11698 -0.05336 -0.02767 -0.02630 0.06581 0.07519 0.08776 0.09845 0.12138 0.12640 0.13834 0.15024 0.15214 0.16121 0.17347 0.18072 0.18274 0.18902 0.20754 0.22443 0.23344 0.24814 0.25958 0.26081 0.26749 0.28631 0.29218 0.31491 0.32083 0.33524 0.33652 0.34470 0.36192 0.36645 0.36831 0.37622 0.39118 0.39402 0.40140 0.41880 0.45462 0.45512 0.46020 0.48617 0.48645 0.51387 0.51748 0.55512 0.59745 0.59951 0.61481 0.63618 0.67642 0.68523 0.71922 0.72335 0.74394 0.75048 0.78315 0.81579 0.88300 0.88540 0.90661 0.92213 0.96200 0.96503 0.99423 1.04238 1.05093 1.06038 1.07730 1.08189 1.09906 1.11723 1.16108 1.16571 1.20968 1.29313 1.38554 1.40830 1.62954 1.74265 5.86627 5.89784 5.90225 8.81412 22.25239 22.46977 22.52883 22.55989 22.58371 22.64028 22.66255 22.67173 22.75146 41.51380 41.53387 217.71785 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 Cl O O C C C C C C C C C H H H H H H H H H -0.058372 -0.390100 -0.314451 0.168134 -0.481035 0.229859 0.136367 -0.273553 -0.677158 -0.334085 -0.154657 -0.191884 0.240298 0.240051 0.269267 0.232439 0.214833 0.232394 0.265579 0.262058 0.384015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.058372 -0.006084 -0.314451 0.168134 -0.000686 0.229859 0.136367 -0.004286 0.002508 -0.068506 -0.154657 0.070173 0.00000 -5.86413268e-02 -7.58257913e-01 1.92827416e-03 1.64146933e+02 2.29737503e+00 1.28816271e+02 -4.95585871e-03 -3.28104110e-03 5.33732830e+01 -7.2961 -1.0963 -0.0023 -0.0019 0.0003 8.5044 59.6590 83.7188 126.4605 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 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 59.6542 83.7147 126.4605 131.2870 152.3863 194.9511 233.3188 319.6146 319.9607 346.7342 360.5211 422.2761 436.9919 500.0899 504.0359 580.9884 628.1402 656.6835 724.1362 749.7467 805.3653 824.9747 828.3874 880.3976 944.2284 958.3779 960.6816 1019.6698 1072.9867 1076.1048 1089.2897 1129.4150 1216.8647 1248.7803 1252.2534 1269.4152 1310.7975 1372.9411 1390.6437 1399.3281 1404.1899 1439.8994 1462.3055 1469.0177 1478.0750 1552.4496 1571.3239 1630.1385 2786.4590 2973.2116 3002.1130 3017.8186 3099.0636 3106.0574 3163.1024 3172.5138 3184.5164 2.8893 2.3581 4.8657 3.5080 7.2641 1.3090 4.9013 6.7144 4.6883 9.2076 7.1146 3.3618 10.0102 4.2404 2.9154 2.7088 8.1300 4.8201 3.1080 4.9323 1.4101 6.2210 1.5765 1.4475 1.0780 4.0572 1.3337 1.6408 1.6231 2.0584 3.0274 1.4780 1.7339 1.1757 1.9733 2.6608 1.7793 2.2522 2.5572 2.6647 2.2154 1.2177 2.2156 1.0390 1.0573 4.7843 3.8553 4.9917 1.0703 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