Gaussian 09 GINC-KIMIK2124 CBGUSER 000073827 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.54279999999994 0 1 AuxInfo=1/0/N:13,8,11,9,10,12,1,6,7,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:20ClOO1N2N2NNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s4s6s8;s4s7;s1s5s10;s2s3s8;s2;s6;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25599.inp" -scrdir="/scratch/" chk=000073827.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 10 13 13 13 11 12 13 12 9 10 8 11 9 14 15 10 16 17 9 12 11 18 19 20 1.717 1.3681 1.4316 1.2379 1.3479 1.3478 1.3477 1.3479 1.4131 1.0163 1.0163 1.4127 1.0124 1.0124 1.3776 1.4548 1.3775 1.0932 1.0939 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 8 9 9 14 10 10 16 5 5 9 4 4 6 4 4 7 1 1 5 2 2 3 2 2 2 18 18 19 2 4 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 13 13 13 13 10 11 14 15 15 16 17 17 9 12 12 6 8 8 7 11 11 5 10 10 3 8 8 18 19 20 19 20 20 116.8456 116.065 116.067 113.8857 113.8852 111.3656 118.4046 117.2898 118.4315 121.9671 115.1813 122.8516 118.728 121.9659 119.3062 118.3965 121.967 119.6365 114.1493 123.8827 121.9679 124.0159 111.5533 124.4308 108.1568 110.1561 110.1523 108.8158 108.8098 110.6891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 10 10 9 9 11 11 8 8 14 14 15 15 16 16 17 17 5 5 12 12 5 5 9 9 4 4 7 7 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 13 13 13 9 9 10 10 8 8 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 3 8 18 19 20 6 8 7 11 9 12 1 10 4 8 4 8 4 11 4 11 4 6 4 6 2 3 2 3 1 5 1 5 0.0019 -179.9392 179.9995 61.1868 -61.1973 179.9877 0.0058 179.9641 -0.0009 0.02 179.9635 179.9464 -0.0151 115.4274 -64.5901 -115.3848 64.5977 -153.1365 26.8292 -0.5053 179.4605 -0.0161 -179.998 -179.9553 0.0628 -0.0027 -179.9436 179.9403 -0.0005 -179.9518 0.0059 0.0837 -179.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 120 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 20 20 20 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= 23729 LenC2= 4233 LenP2D= 14463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.83D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01078 0.01186 0.01275 0.01414 0.01539 0.01730 0.02002 0.02117 0.02213 0.02287 0.02384 0.02414 0.03207 0.04046 0.05119 0.10173 0.10770 0.13334 0.14786 0.15835 0.15951 0.16000 0.16039 0.16144 0.19574 0.23200 0.24666 0.24771 0.24982 0.25026 0.25181 0.25727 0.26403 0.28065 0.34351 0.34357 0.34431 0.37446 0.39656 0.40785 0.42267 0.43375 0.45027 0.45556 0.45632 0.46491 0.46754 0.50488 0.52953 0.53827 0.54821 0.59310 0.75650 0.87332 RFO step: Lambda=-3.71584572D-07. 1 2 3 0.00152486 0.00000142 0.00000000 0.00000091 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.49942 2.61513 2.80019 2.40992 2.59777 2.56786 2.59016 2.47464 2.57907 1.94358 1.92413 2.58562 1.92430 1.92386 2.74582 2.77761 2.73274 2.07603 2.08457 2.08461 2.01238 2.07521 2.09463 2.05301 2.07060 2.15957 2.09629 2.07330 2.11359 2.06978 2.10513 2.10828 2.04317 2.10865 2.13137 2.07302 2.07670 2.13346 2.08274 2.05905 2.14140 2.13167 1.99273 2.15879 1.82194 1.92730 1.92684 1.94171 1.94155 1.90374 0.00095 -3.14146 3.13831 1.04984 -1.05683 -3.13932 0.00069 -3.14006 0.00194 0.00134 3.14118 -3.14148 0.00136 3.14088 0.00090 -0.00122 -3.14120 -3.13873 0.00244 0.00061 -3.14141 -0.00243 3.13750 3.14092 -0.00234 0.00388 -3.13855 -3.13951 0.00124 3.13971 -0.00312 -0.00146 3.13890 0.00003 -0.00008 -0.00001 0.00005 0.00009 -0.00003 -0.00001 -0.00013 -0.00010 0.00003 -0.00006 0.00001 0.00000 -0.00002 0.00008 -0.00010 -0.00006 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00004 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00015 0.00009 0.00002 -0.00009 0.00007 0.00001 0.00004 -0.00005 -0.00004 -0.00001 0.00005 0.00005 -0.00007 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00002 -0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00008 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00004 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00006 -0.00002 0.00003 0.00000 -0.00002 -0.00006 -0.00008 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00009 0.00016 -0.00003 -0.00013 -0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00005 0.00005 -0.00005 0.00000 0.00008 -0.00002 -0.00005 0.00006 -0.00003 -0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00005 -0.00005 -0.00003 -0.00018 0.00039 -0.00014 -0.00014 -0.00004 0.00019 0.00042 0.00030 0.00063 0.00006 0.00055 -0.00002 -0.00009 -0.00009 0.00008 0.00008 -0.00030 0.00029 -0.00054 0.00006 0.00047 0.00047 0.00070 0.00071 -0.00034 -0.00021 -0.00033 -0.00021 0.00024 -0.00002 0.00003 -0.00004 0.00013 -0.00001 0.00010 -0.00005 -0.00030 0.00017 -0.00011 0.00004 -0.00001 -0.00002 -0.00011 -0.00007 -0.00017 0.00005 -0.00002 0.00001 -0.00015 -0.00017 -0.00035 -0.00006 -0.00009 0.00015 -0.00002 -0.00001 0.00003 0.00029 -0.00037 0.00009 0.00003 -0.00008 0.00005 -0.00007 0.00015 -0.00008 -0.00025 0.00009 0.00017 0.00025 -0.00012 -0.00014 -0.00016 -0.00008 -0.00001 0.00003 0.00003 0.00017 -0.00096 0.00022 0.00031 0.00041 0.00025 -0.00159 -0.00063 -0.00019 -0.00125 -0.00063 0.00053 -0.00056 -0.00132 0.00014 -0.00083 -0.00067 -0.00165 -0.00143 -0.00033 -0.00090 0.00020 0.00165 0.00265 0.00049 0.00149 -0.00296 -0.00175 -0.00177 -0.00057 0.00159 0.00234 0.00049 0.00124 0.00023 -0.00008 0.00001 -0.00001 0.00013 -0.00003 0.00005 -0.00013 -0.00026 0.00012 -0.00011 0.00004 -0.00001 -0.00004 -0.00005 -0.00021 -0.00018 0.00004 -0.00002 -0.00001 -0.00014 -0.00012 -0.00026 0.00010 -0.00012 0.00002 -0.00007 0.00002 0.00005 0.00025 -0.00038 0.00013 0.00009 -0.00013 0.00005 0.00001 0.00013 -0.00014 -0.00019 0.00006 0.00014 0.00024 -0.00015 -0.00010 -0.00015 -0.00011 0.00000 0.00004 0.00005 0.00016 -0.00092 0.00027 0.00026 0.00036 0.00023 -0.00177 -0.00025 -0.00033 -0.00139 -0.00067 0.00072 -0.00014 -0.00102 0.00077 -0.00078 -0.00012 -0.00167 -0.00152 -0.00042 -0.00082 0.00028 0.00134 0.00295 -0.00005 0.00155 -0.00249 -0.00127 -0.00107 0.00015 0.00126 0.00213 0.00016 0.00103 3.49964 2.61505 2.80020 2.40991 2.59790 2.56783 2.59021 2.47451 2.57881 1.94370 1.92401 2.58566 1.92429 1.92382 2.74578 2.77740 2.73256 2.07606 2.08455 2.08461 2.01223 2.07509 2.09437 2.05311 2.07049 2.15958 2.09622 2.07332 2.11364 2.07003 2.10475 2.10841 2.04326 2.10851 2.13141 2.07303 2.07683 2.13333 2.08255 2.05910 2.14154 2.13192 1.99258 2.15869 1.82179 1.92719 1.92684 1.94174 1.94160 1.90391 0.00003 -3.14119 3.13856 1.05020 -1.05660 -3.14109 0.00045 -3.14039 0.00055 0.00067 -3.14129 3.14156 0.00034 -3.14153 0.00012 -0.00134 3.14032 -3.14025 0.00202 -0.00021 -3.14113 -0.00109 3.14044 3.14087 -0.00078 0.00138 -3.13983 -3.14059 0.00139 3.14096 -0.00099 -0.00131 3.13993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000046 0.007720 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.426633e-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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 10 13 13 13 11 12 13 12 9 10 8 11 9 14 15 10 16 17 9 12 11 18 19 20 1.8518 1.3839 1.4818 1.2753 1.3747 1.3589 1.3707 1.3095 1.3648 1.0285 1.0182 1.3683 1.0183 1.0181 1.453 1.4698 1.4461 1.0986 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 12 9 8 9 9 14 10 10 16 5 5 9 4 4 6 4 4 7 1 1 5 2 2 3 2 2 2 18 18 19 2 4 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 13 13 13 13 10 11 14 15 15 16 17 17 9 12 12 6 8 8 7 11 11 5 10 10 3 8 8 18 19 20 19 20 20 115.3006 118.901 120.0134 117.6291 118.6368 123.7341 120.1084 118.7914 121.1 118.5897 120.615 120.7953 117.065 120.8165 122.1184 118.7756 118.986 122.2384 119.3322 117.9747 122.6931 122.1359 114.1747 123.6893 104.3893 110.4261 110.4001 111.2516 111.2424 109.0765 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 10 10 9 9 11 11 8 8 14 14 15 15 16 16 17 17 5 5 12 12 5 5 9 9 4 4 7 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 12 12 13 13 13 9 9 10 10 8 8 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 3 8 18 19 20 6 8 7 11 9 12 1 10 4 8 4 8 4 11 4 11 4 6 4 6 2 3 2 3 1 5 1 0.0545 -179.9925 179.8117 60.1515 -60.5521 -179.8696 0.0397 -179.9124 0.111 0.0769 -180.0238 180.0062 0.0778 -180.0406 0.0514 -0.0696 180.0224 -179.8359 0.1399 0.0348 -179.9894 -0.1393 179.7653 179.9616 -0.1338 0.222 -179.8258 -179.8809 0.0713 179.8919 -0.1788 -0.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.54279999999994 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|19 H 1S|2S|20 H 1S|2S 0.74383 1.22401 0.97483 1.00896 1.09567 0.90639 1.80037 1.78638 1.80190 0.22683 0.22797 0.22744 0.90037 0.72260 0.91202 0.85581 0.59467 0.94677 1.13232 0.85932 0.95070 0.87559 1.07063 1.12288 1.25563 0.21854 0.27385 0.45967 1.13248 0.85919 0.97133 0.85039 1.23303 1.14673 1.01704 0.34823 0.30817 0.38533 1.15976 0.83023 0.89370 0.74049 0.99865 1.08420 0.85437 -0.06433 0.14555 0.26893 1.15978 0.83018 0.89500 0.74002 0.99117 1.12489 0.80563 -0.11333 0.14795 0.24946 1.15913 0.83121 0.82806 0.72954 1.11009 1.06926 0.95782 0.32784 0.35865 0.18873 1.15913 0.83126 0.82351 0.76527 0.94256 1.01611 1.17340 0.19249 0.20112 0.51684 1.17419 0.81391 0.76805 0.35378 0.91763 0.89368 0.85059 -0.03535 0.12252 0.23184 1.17434 0.81409 0.77375 0.31217 0.88839 0.90780 0.77796 0.05684 0.11450 0.20502 1.17436 0.81418 0.77914 0.20202 0.86239 0.91414 0.80247 -0.07602 0.08925 0.17926 1.17421 0.81413 0.75789 0.56135 0.90274 0.85630 0.87603 0.18836 0.06183 0.24402 1.17450 0.81384 0.80423 0.19610 0.93081 0.81210 0.75428 0.09388 0.06393 0.17005 1.17428 0.81434 0.75142 0.65650 0.69994 0.98307 0.98458 0.05210 0.20225 0.19639 0.49611 0.19996 0.49595 0.19947 0.49262 0.18910 0.49128 0.17785 0.51540 0.24166 0.51439 0.24883 0.51431 0.24853 -0.9222 -0.9543 0.7461 1.5224 -60.5565 -91.0681 -78.8438 -2.7806 -3.3596 -0.5322 16.2664 -14.2453 -2.0210 -2.7806 -3.3596 -0.5322 -3.8831 31.5261 -0.4919 29.8913 -11.2558 14.1744 21.0269 22.1588 -0.2544 2.1105 -1999.1562 -1262.5735 -87.1431 -255.0119 -58.7184 -63.4879 0.2762 1.5129 0.1456 -569.8857 -429.1818 -203.6240 -8.5797 0.2873 -24.6188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.54279999999994 AuxInfo=1/0/N:13,8,11,9,10,12,1,6,7,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:20ClOO1N2N2NNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s4s6s8;s4s7;s1s5s10;s2s3s8;s2;s6;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.191971 0.000000 6.386049 2.327858 0.000000 4.100686 4.855028 4.299912 0.000000 2.742252 2.735860 3.645246 2.813260 0.000000 5.940055 4.306129 2.693454 2.336595 3.688029 0.000000 3.081953 6.321068 6.399581 2.347042 3.663099 4.683469 0.000000 4.033646 2.396151 2.422038 2.459182 1.370653 2.466293 4.144480 0.000000 4.575624 3.746260 2.927122 1.374680 2.428182 1.364784 3.600797 1.453027 0.000000 2.834210 4.990557 5.053289 1.358853 2.419051 3.580351 1.368251 2.776393 2.354106 0.000000 1.851813 4.045210 4.740369 2.417065 1.309525 4.089443 2.464611 2.321461 2.724703 1.446104 0.000000 5.200824 1.383868 1.275274 3.799479 2.468023 2.933107 5.614204 1.469849 2.541379 4.246022 3.667564 0.000000 6.617026 1.481795 2.707983 6.182641 4.217598 5.229984 7.780870 3.747688 4.961349 6.437186 5.526994 2.421473 0.000000 6.497844 3.902846 1.899880 3.262967 3.989260 1.028498 5.595655 2.633720 2.054834 4.402398 4.661473 2.536466 4.582078 0.000000 6.473526 5.322136 3.645325 2.500185 4.484211 1.018204 4.732727 3.377101 2.057025 3.854589 4.658884 3.951086 6.235643 1.804903 0.000000 2.606723 6.708470 7.087612 3.272620 3.975637 5.596540 1.018294 4.728162 4.424579 2.075303 2.672489 6.181130 8.188933 6.462988 5.716359 0.000000 4.096517 7.028029 6.810078 2.530406 4.476417 4.754705 1.018061 4.729715 3.899075 2.061632 3.375150 6.176362 8.454425 5.741962 4.583435 1.773228 0.000000 6.714175 2.052241 3.774574 6.906946 4.621677 6.198775 8.276940 4.448337 5.779427 6.978964 5.899908 3.296229 1.098587 5.618711 7.214133 8.567496 9.033263 0.000000 7.181567 2.133890 2.688172 6.428488 4.713121 5.257732 8.151335 4.090454 5.160304 6.801311 5.999382 2.718319 1.103105 4.523501 6.227130 8.616841 8.767395 1.817207 0.000000 7.182791 2.133582 2.692605 6.429576 4.714618 5.260935 8.151190 4.091986 5.162032 6.801904 6.000617 2.720822 1.103129 4.527811 6.230176 8.616965 8.766978 1.817127 1.796984 0.000000 1.0972573 0.4578868 0.3237436 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= 149 149 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 23729 LenC2= 4199 LenP2D= 14299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.08D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1061.24249254050 -1060.81100806510 0.431484475395 -1061.30398377587 -0.492975710768 -1061.43694046985 -0.132956693982 -1061.46454184571 -0.027601375861 -1061.48852387200 -0.023982026291 -1061.49096040322 -0.002436531221 -1061.49113660297 -0.000176199745 -1061.49119064528 -0.000054042307 -1061.49119649880 -0.000005853527 -1061.49127540558 -0.000078906779 -1061.49127536081 0.000000044777 -1061.49127557512 -0.000000214317 -1061.49127574652 -0.000000171394 -1061.49127577785 -0.000000031337 -1061.49127577978 -0.000000001930 -1061.49127577995 -0.000000000163 -1061.49127578000 -0.000000000058 -1061.49127577997 0.000000000033 -1061.49127578 19 1.058581362145e+03 -4.279882322609e+03 1.270033790349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62824892e-01 -3.75461546e-01 2.93529248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.029524452 -0.039638944 0.000499644 -0.014396707 -0.013806583 -0.000035626 0.031399308 0.020234778 -0.000019016 -0.003379637 0.009300269 -0.001487442 -0.028423504 -0.011554447 0.000115607 -0.014715004 0.018541353 0.000303923 0.025841198 0.004007350 0.002614542 0.010151641 -0.032045795 0.000773846 -0.000886785 0.039624016 -0.002239495 -0.069162619 0.019250259 0.002363624 0.063900559 -0.011768131 -0.000242512 0.000096464 -0.008314876 0.000119484 0.018889684 -0.003311007 -0.000118223 0.004781688 0.002258702 0.003071101 0.004662494 0.002393922 -0.003190039 -0.004423681 -0.006782294 -0.002797617 -0.001487096 0.006863067 0.000191097 -0.004561163 -0.005327313 -0.000010655 0.005622557 0.005063072 0.003343422 0.005615054 0.005012602 -0.003255664 0.069162619 0.017998413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.55734037438 -1061.55738744362 -0.000047069242 -1061.55738500837 0.000002435253 -1061.55738798751 -0.000002979139 -1061.55738801741 -0.000000029904 -1061.55738804127 -0.000000023861 -1061.55738804191 -0.000000000643 -1061.55738804193 -0.000000000013 -1061.55738804198 -0.000000000051 -1061.55738804 9 1.057642903269e+03 -4.238611960385e+03 1.250193675026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 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 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 -100.706724 -18.805150 -18.760983 -14.041153 -14.031493 -14.021713 -14.016256 -10.031144 -10.016439 -10.006054 -9.994832 -9.958428 -9.947884 -9.185513 -7.010931 -6.997666 -6.997605 -1.008796 -0.939437 -0.927644 -0.879404 -0.872176 -0.813947 -0.772993 -0.704670 -0.659951 -0.627097 -0.599613 -0.541674 -0.532226 -0.518135 -0.478112 -0.472120 -0.454737 -0.443368 -0.429464 -0.411704 -0.401515 -0.400102 -0.373880 -0.362219 -0.341279 -0.323771 -0.301796 -0.284887 -0.278416 -0.256274 -0.255500 -0.239917 -0.232954 -0.221382 -0.199329 -0.095110 -0.055373 -0.026241 -0.003156 0.044543 0.054927 0.079343 0.094285 0.094836 0.096493 0.134620 0.149892 0.169562 0.176167 0.186970 0.188345 0.196467 0.214264 0.227808 0.238456 0.243159 0.251130 0.262131 0.275888 0.298264 0.304031 0.322383 0.337124 0.337811 0.353535 0.358882 0.375532 0.378383 0.388349 0.403220 0.422075 0.428227 0.436657 0.437024 0.470169 0.489905 0.491872 0.514687 0.533844 0.547753 0.549531 0.556279 0.585610 0.629954 0.669286 0.681656 0.685875 0.699571 0.700897 0.733059 0.739085 0.747295 0.784664 0.803456 0.815314 0.832352 0.839227 0.854858 0.899735 0.933572 0.946043 0.977616 1.011257 1.041566 1.046612 1.047890 1.071001 1.089979 1.128861 1.147906 1.212003 1.289549 1.316551 1.412273 1.447630 1.520921 1.654698 1.744542 5.875402 5.909139 5.912873 8.837277 22.271185 22.372312 22.510997 22.547695 22.586342 22.658481 31.436784 31.482095 31.505655 31.559304 41.513829 41.549851 217.742194 137.016868 29.115696 29.117537 22.045630 22.044826 22.045098 22.045734 15.956615 15.957607 15.957181 15.955774 15.954162 15.958399 21.398437 20.479875 20.497219 20.497791 2.467097 1.858795 2.742616 2.031404 1.979717 2.082110 2.674647 2.089622 1.797115 1.744000 1.864115 1.447363 1.905082 1.612814 1.538019 1.725343 1.704217 1.793541 1.223769 1.212396 2.001152 2.255753 1.611982 1.296771 1.449570 1.565170 2.206148 2.254371 2.183340 2.092400 2.308825 2.328512 1.783679 2.174598 1.770949 2.043162 1.982904 2.894264 2.156989 2.058403 1.491253 1.486402 2.360364 1.390193 1.221257 1.722877 1.795704 2.139209 1.132820 1.863203 1.884061 1.969674 1.903147 1.158524 1.285099 1.758003 1.257584 1.427274 2.128882 2.116407 1.351841 1.813470 2.115676 1.333597 2.565582 2.565035 2.093636 1.477260 1.971355 1.929897 2.721784 1.952177 2.571036 1.754772 2.553764 1.917870 2.903684 2.023693 3.098836 1.980599 3.215243 2.068564 2.577465 2.662127 2.141123 2.978350 2.725489 2.830372 2.544278 2.518237 2.673396 2.671798 2.706373 2.645198 2.764081 2.849414 2.655812 2.802621 2.921204 2.998406 2.504391 2.894766 2.911775 3.005337 2.511976 2.826945 2.911735 2.707897 3.185257 2.876008 2.582474 3.543167 3.458029 3.968920 3.613003 4.199179 5.106726 5.407190 16.518103 16.577197 16.516800 34.875035 57.412610 57.415103 57.390397 57.400803 57.389977 57.386361 80.069772 80.073271 80.070340 80.067995 105.848770 105.840682 561.960126 1.057642903269D+03 PT1567.400S Tue Jun 6 22:44:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N N C C C C C C H H H H H H H 0.043187 -0.219129 -0.251924 0.088450 0.169257 -0.560345 -0.621696 -0.090852 -0.024859 0.258806 -0.436852 0.186279 -0.514857 0.303936 0.304581 0.318273 0.330876 0.242939 0.236776 0.237156 0.00000 -14.02171 -14.01626 -10.03114 -10.01644 -10.00605 -9.99483 -9.95843 -9.94788 -9.18551 -7.01093 -6.99767 -6.99760 -1.00880 -0.93944 -0.92764 -0.87940 -0.87218 -0.81395 -0.77299 -0.70467 -0.65995 -0.62710 -0.59961 -0.54167 -0.53223 -0.51814 -0.47811 -0.47212 -0.45474 -0.44337 -0.42946 -0.41170 -0.40152 -0.40010 -0.37388 -0.36222 -0.34128 -0.32377 -0.30180 -0.28489 -0.27842 -0.25627 -0.25550 -0.23992 -0.23295 -0.22138 -0.19933 -0.09511 -0.05537 -0.02624 -0.00316 0.04454 0.05493 0.07934 0.09428 0.09484 0.09649 0.13462 0.14989 0.16956 0.17617 0.18697 0.18835 0.19647 0.21426 0.22781 0.23846 0.24316 0.25113 0.26213 0.27589 0.29826 0.30403 0.32238 0.33712 0.33781 0.35353 0.35888 0.37553 0.37838 0.38835 0.40322 0.42207 0.42823 0.43666 0.43702 0.47017 0.48990 0.49187 0.51469 0.53384 0.54775 0.54953 0.55628 0.58561 0.62995 0.66929 0.68166 0.68588 0.69957 0.70090 0.73306 0.73909 0.74729 0.78466 0.80346 0.81531 0.83235 0.83923 0.85486 0.89973 0.93357 0.94604 0.97762 1.01126 1.04157 1.04661 1.04789 1.07100 1.08998 1.12886 1.14791 1.21200 1.28955 1.31655 1.41227 1.44763 1.52092 1.65470 1.74454 5.87540 5.90914 5.91287 8.83728 22.27119 22.37231 22.51100 22.54769 22.58634 22.65848 31.43678 31.48210 31.50565 31.55930 41.51383 41.54985 217.74219 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 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 -100.70672 -18.80515 -18.76098 -14.04115 -14.03149 -14.02171 -14.01626 -10.03114 -10.01644 -10.00605 -9.99483 -9.95843 -9.94788 -9.18551 -7.01093 -6.99767 -6.99760 -1.00880 -0.93944 -0.92764 -0.87940 -0.87218 -0.81395 -0.77299 -0.70467 -0.65995 -0.62710 -0.59961 -0.54167 -0.53223 -0.51814 -0.47811 -0.47212 -0.45474 -0.44337 -0.42946 -0.41170 -0.40152 -0.40010 -0.37388 -0.36222 -0.34128 -0.32377 -0.30180 -0.28489 -0.27842 -0.25627 -0.25550 -0.23992 -0.23295 -0.22138 -0.19933 -0.09511 -0.05537 -0.02624 -0.00316 0.04454 0.05493 0.07934 0.09428 0.09484 0.09649 0.13462 0.14989 0.16956 0.17617 0.18697 0.18835 0.19647 0.21426 0.22781 0.23846 0.24316 0.25113 0.26213 0.27589 0.29826 0.30403 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-0.17442 -0.05905 -0.00911 -0.01857 -0.00218 -0.00205 -0.00007 0.00049 0.05648 -0.01700 -0.00215 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 19 H 1S 2S 20 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 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0.70753 0.98203 1.13241 0.85925 0.95514 0.89293 1.03562 1.11802 1.26001 0.22360 0.29881 0.46434 1.13250 0.85923 0.96687 0.87247 1.21351 1.11797 1.05332 0.37795 0.30964 0.41667 1.15963 0.83047 0.87578 0.73174 0.95482 1.07844 0.92846 -0.03223 0.22730 0.31902 1.15965 0.83041 0.88244 0.71991 1.00076 1.12853 0.82407 -0.15473 0.17674 0.25650 1.15909 0.83127 0.82336 0.75531 1.02584 0.95859 1.16517 0.21301 0.18624 0.50905 1.15906 0.83132 0.82134 0.74330 0.95773 1.00977 1.18664 0.17593 0.20233 0.52155 1.17418 0.81417 0.75072 0.39101 0.88224 0.84566 0.90700 -0.05178 0.13209 0.26014 1.17444 0.81412 0.77910 0.27185 0.87366 0.89572 0.77031 0.02267 0.07441 0.18209 1.17443 0.81425 0.78205 0.22109 0.86433 0.89974 0.78243 -0.05793 0.05852 0.17498 1.17428 0.81427 0.74111 0.63235 0.88085 0.79341 0.89558 0.12745 0.08481 0.24760 1.17458 0.81391 0.80184 0.23428 0.91489 0.79630 0.74825 0.06767 0.03974 0.17142 1.17437 0.81431 0.75204 0.67364 0.67089 0.98012 0.97815 0.05521 0.20064 0.20090 0.46493 0.15299 0.48849 0.18944 0.48367 0.18098 0.48633 0.17954 0.51285 0.24834 0.50989 0.25019 0.50991 0.25025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N N C C C C C C H H H H H H H -0.065740 -0.240130 -0.320142 -0.073439 0.175740 -0.626925 -0.608983 -0.105423 0.141624 0.286110 -0.391699 0.237107 -0.500286 0.382077 0.322066 0.335355 0.334126 0.238806 0.239922 0.239835 0.00000 -6.13583069e-01 9.83349314e-01 -3.12256104e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5596 2.4994 -0.0794 2.9471 -59.2827 -81.2304 -83.3373 -8.0040 0.1638 0.0300 15.3341 -6.6136 -8.7205 -8.0040 0.1638 0.0300 -0.6003 104.0363 -8.2336 26.1452 -3.1761 -1.4023 21.1621 18.2912 -4.2686 -0.2699 -2116.3555 -1104.9699 -89.8243 -280.5312 11.5247 -120.9168 16.5931 9.0716 21.4653 -619.6842 -476.4774 -231.8196 5.1417 3.6050 -35.2694 0 -1061.557388 9.179E-9 6.561E-5 11.4005455,-4.9170614,-6.4834841,-5.9508051,0.1217953,0.0222776 C01[X(C6H7Cl1N4O2)] -0.6135831 0.9833493 -0.0312256 @ -0.000008504 -0.000029754 -0.000001141 -0.000072660 0.000030114 0.000048777 0.000023791 0.000049750 0.000029687 -0.000116894 -0.000048059 -0.000085107 -0.000042454 -0.000090447 -0.000023998 -0.000116082 -0.000074471 -0.000063102 -0.000026477 -0.000005868 0.000041035 0.000017462 0.000005509 0.000084693 0.000138261 0.000214617 0.000152062 0.000082218 -0.000007604 0.000067725 0.000093457 0.000126594 -0.000090944 -0.000045014 -0.000152211 -0.000093799 0.000028611 0.000031405 -0.000021470 0.000035618 0.000033810 -0.000017903 0.000039658 -0.000049445 -0.000005421 0.000002051 -0.000001450 -0.000029801 0.000012149 -0.000010583 0.000004641 -0.000015638 -0.000020030 -0.000000418 -0.000020380 -0.000002848 0.000005622 -0.000009174 0.000000972 -0.000001137 195.54279999999994 AuxInfo=1/0/N:13,8,11,9,10,12,1,6,7,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:20ClOO1N2N2NNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s4s6s8;s4s7;s1s5s10;s2s3s8;s2;s6;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073827 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.54279999999994 0 1 AuxInfo=1/0/N:13,8,11,9,10,12,1,6,7,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:20ClOO1N2N2NNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s4s6s8;s4s7;s1s5s10;s2s3s8;s2;s6;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25394.inp" -scrdir="/scratch/" chk=000073827-Freq.chk nprocshared=8 mem=31GB #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 000073827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000076 0.011759 0.003460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.422730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.2179751994 152 352 152 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.54279999999994 AuxInfo=1/0/N:13,8,11,9,10,12,1,6,7,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:20ClOO1N2N2NNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s4s6s8;s4s7;s1s5s10;s2s3s8;s2;s6;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.191970 0.000000 6.386048 2.327859 0.000000 4.100686 4.855028 4.299912 0.000000 2.742252 2.735859 3.645246 2.813260 0.000000 5.940055 4.306129 2.693453 2.336595 3.688029 0.000000 3.081953 6.321068 6.399581 2.347042 3.663099 4.683469 0.000000 4.033645 2.396151 2.422038 2.459182 1.370653 2.466293 4.144480 0.000000 4.575623 3.746260 2.927122 1.374680 2.428181 1.364785 3.600797 1.453027 0.000000 2.834209 4.990557 5.053290 1.358854 2.419051 3.580352 1.368251 2.776393 2.354106 0.000000 1.851812 4.045210 4.740369 2.417066 1.309526 4.089444 2.464611 2.321462 2.724704 1.446104 0.000000 5.200823 1.383868 1.275275 3.799479 2.468022 2.933107 5.614204 1.469848 2.541379 4.246022 3.667564 0.000000 6.617026 1.481795 2.707983 6.182642 4.217598 5.229983 7.780870 3.747688 4.961349 6.437186 5.526995 2.421473 0.000000 6.497844 3.902846 1.899880 3.262968 3.989259 1.028498 5.595655 2.633720 2.054835 4.402399 4.661473 2.536466 4.582077 0.000000 6.473526 5.322137 3.645325 2.500185 4.484210 1.018204 4.732727 3.377101 2.057025 3.854590 4.658884 3.951086 6.235643 1.804903 0.000000 2.606723 6.708470 7.087612 3.272620 3.975638 5.596540 1.018294 4.728162 4.424578 2.075302 2.672489 6.181130 8.188934 6.462988 5.716359 0.000000 4.096518 7.028029 6.810078 2.530406 4.476417 4.754706 1.018061 4.729716 3.899075 2.061632 3.375151 6.176362 8.454426 5.741963 4.583435 1.773228 0.000000 6.714174 2.052241 3.774574 6.906946 4.621676 6.198775 8.276939 4.448337 5.779427 6.978964 5.899908 3.296229 1.098587 5.618711 7.214133 8.567496 9.033263 0.000000 7.181567 2.133891 2.688173 6.428489 4.713121 5.257732 8.151335 4.090454 5.160304 6.801312 5.999383 2.718320 1.103105 4.523501 6.227131 8.616842 8.767396 1.817207 0.000000 7.182791 2.133583 2.692606 6.429577 4.714618 5.260935 8.151191 4.091986 5.162032 6.801905 6.000618 2.720823 1.103128 4.527811 6.230177 8.616965 8.766978 1.817126 1.796984 0.000000 C6H7ClN4O2 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 0 195.54279999999994 AuxInfo=1/0/N:13,8,11,9,10,12,1,6,7,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1/rA:20ClOO1N2N2NNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s4s6s8;s4s7;s1s5s10;s2s3s8;s2;s6;s6;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.0972573 0.4578869 0.3237436 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= 23729 LenC2= 4199 LenP2D= 14299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.08D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1061.32804349316 -1060.50918198371 0.818861509457 -1061.15627786327 -0.647095879561 -1061.51831003399 -0.362032170717 -1061.54473513350 -0.026425099514 -1061.55386920786 -0.009134074358 -1061.55632652578 -0.002457317924 -1061.55726766455 -0.000941138773 -1061.55740551519 -0.000137850640 -1061.55743229531 -0.000026780114 -1061.55743465805 -0.000002362743 -1061.55743051055 0.000004147503 -1061.55743053068 -0.000000020135 -1061.55743059552 -0.000000064840 -1061.55743069471 -0.000000099188 -1061.55743070549 -0.000000010780 -1061.55743070593 -0.000000000434 -1061.55743070598 -0.000000000053 -1061.55743070597 0.000000000007 -1061.55743070596 0.000000000015 -1061.55743071 20 1.057642892967e+03 -4.238611904020e+03 1.250193605148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491996. IVT= 90278 IEndB= 90278 NGot= 4160749568 MDV= 4093048285 LenX= 4093048285 LenY= 4093024740 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407886. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 6.51D+02 2.01D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 1.95D+02 2.84D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 9.24D-01 1.23D-01. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 9.55D-04 4.13D-03. 51 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 4.71D-07 9.67D-05. 12 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 2.91D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 3.08D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.002 -4.954 130.474 0.054 -0.010 48.013 411.507 -40.760 268.345 0.199 -0.064 69.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496S Tue Jun 6 22:45:48 2017 -100.70671 -18.80515 -18.76099 -14.04116 -14.03150 -14.02172 -14.01627 -10.03114 -10.01645 -10.00605 -9.99483 -9.95843 -9.94789 -9.18550 -7.01092 -6.99766 -6.99759 -1.00879 -0.93944 -0.92764 -0.87941 -0.87218 -0.81395 -0.77299 -0.70467 -0.65995 -0.62710 -0.59961 -0.54168 -0.53223 -0.51814 -0.47811 -0.47212 -0.45474 -0.44337 -0.42946 -0.41171 -0.40152 -0.40010 -0.37388 -0.36222 -0.34128 -0.32377 -0.30179 -0.28489 -0.27842 -0.25628 -0.25550 -0.23992 -0.23296 -0.22139 -0.19933 -0.09512 -0.05538 -0.02625 -0.00316 0.04455 0.05493 0.07934 0.09428 0.09484 0.09650 0.13462 0.14986 0.16955 0.17617 0.18698 0.18833 0.19645 0.21424 0.22779 0.23847 0.24315 0.25107 0.26212 0.27589 0.29826 0.30398 0.32240 0.33712 0.33780 0.35351 0.35887 0.37552 0.37837 0.38833 0.40323 0.42205 0.42823 0.43667 0.43703 0.47017 0.48993 0.49186 0.51470 0.53383 0.54776 0.54952 0.55627 0.58560 0.62992 0.66927 0.68166 0.68587 0.69950 0.70091 0.73306 0.73906 0.74730 0.78466 0.80345 0.81530 0.83234 0.83920 0.85485 0.89971 0.93354 0.94600 0.97760 1.01124 1.04148 1.04661 1.04788 1.07101 1.08997 1.12884 1.14792 1.21198 1.28958 1.31653 1.41221 1.44761 1.52091 1.65471 1.74457 5.87544 5.90913 5.91284 8.83731 22.27118 22.37231 22.51100 22.54770 22.58634 22.65848 31.43678 31.48209 31.50565 31.55930 41.51383 41.54985 217.74221 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 Cl O O N N N N C C C C C C H H H H H H H -0.065752 -0.240121 -0.320146 -0.073408 0.175748 -0.626932 -0.608969 -0.105548 0.141654 0.285989 -0.391586 0.237170 -0.500330 0.382087 0.322069 0.335373 0.334138 0.238797 0.239925 0.239842 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 O O N N N N C C C C C C -0.065752 -0.240121 -0.320146 -0.073408 0.175748 0.077223 0.060542 -0.105548 0.141654 0.285989 -0.391586 0.237170 0.218235 0.00000 4.80583765e-01 1.05526168e+00 1.11289582e-03 1.91002174e+02 -4.95378567e+00 1.30473546e+02 5.37178920e-02 -1.00756007e-02 4.80128832e+01 -0.0023 -0.0016 -0.0015 1.7988 5.8429 7.2877 52.0378 83.2533 105.0343 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 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 52.0311 83.2451 105.0317 113.2439 124.0367 176.0459 231.1896 245.3164 293.4575 316.3509 343.0912 351.8827 359.7397 412.2215 471.7439 529.4339 541.5810 557.1424 571.4919 587.7012 658.6587 664.8483 704.5002 709.8892 751.6466 782.9140 788.4426 901.4163 973.1009 1028.0165 1084.5604 1112.5774 1148.4585 1160.9715 1245.6672 1306.8150 1382.5435 1427.1602 1435.9888 1452.2093 1460.2738 1465.5800 1482.2075 1552.4086 1577.7697 1595.2002 1624.4109 3003.3675 3103.8725 3151.3059 3390.2803 3531.9377 3637.2762 3686.2139 5.0436 1.4779 4.3630 2.8077 5.4047 5.3103 6.0911 8.3222 4.3588 5.9624 9.8476 6.6476 3.6627 6.9476 3.7956 1.1817 1.1284 3.5345 1.3898 9.8440 8.3575 9.4683 7.9060 11.2563 1.4339 6.9872 3.0833 7.2035 2.3861 3.4562 3.8662 1.2600 1.4885 2.3496 5.6199 6.0081 3.9925 2.5170 1.9186 1.0501 1.3978 2.1031 3.1979 2.9559 7.2120 1.6684 1.9609 1.0297 1.1044 1.1045 1.0554 1.0446 1.0960 1.1054 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