Gaussian 09 GINC-KIMIK2024 CBGUSER 000093478 EM64L-G09RevD.01 30-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 408.29879999999986 0 1 AuxInfo=1/0/N:17,19,16,12,20,18,15,13,14,11,10,9,7,6,5,3,4,2,1,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s9;s2s9;s8;s3s11;s4s10;s5s13s14;s12;s12;s6s16;s17;s7s18s19;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5855.inp" -scrdir="/scratch/" chk=000093478.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 13 14 16 16 17 17 18 19 19 10 11 13 14 15 18 20 9 12 10 11 14 13 16 17 15 15 18 21 19 22 20 20 23 1.7377 1.7374 1.742 1.7421 1.743 1.7288 1.7287 1.3849 1.361 1.3856 1.3858 1.3948 1.3948 1.3949 1.3948 1.3948 1.395 1.3949 1.0853 1.3948 1.0865 1.3948 1.3948 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 8 8 10 1 1 9 2 2 9 8 8 16 3 3 11 4 4 10 5 5 13 12 12 18 12 12 19 6 6 16 17 17 20 7 7 18 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 10 11 11 9 14 14 9 13 13 16 17 17 11 15 15 10 15 15 13 14 14 18 21 21 19 22 22 16 20 20 20 23 23 18 19 19 117.6928 119.3541 119.3301 121.3157 119.1082 121.545 119.3468 119.1094 121.549 119.3416 120.0214 119.9745 120.0041 119.6757 120.3196 120.0047 119.6742 120.3269 119.9989 119.9989 120.0088 119.9923 119.9954 123.1973 116.8073 119.9927 120.3115 119.6958 117.8295 122.1701 120.0004 120.0113 119.0034 120.9853 122.1819 117.8222 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 12 12 9 9 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 8 8 17 17 8 8 16 16 3 3 11 11 4 4 10 10 12 12 21 21 12 12 22 22 6 6 16 16 17 17 23 23 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 16 17 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 18 21 18 21 19 22 19 22 5 14 5 14 5 13 5 13 6 20 6 20 20 23 20 23 7 19 7 19 7 18 7 18 89.9917 -89.906 0.0276 -179.9938 0.1229 -179.9068 -179.9816 -0.0112 -0.1344 179.9068 179.97 0.0112 -0.013 179.9832 -179.9826 0.0136 0.0356 -179.9713 179.9933 -0.0136 179.9691 -0.0284 -0.0095 179.9931 -179.9738 0.017 0.0047 179.9956 0.0121 -179.9908 -179.981 0.0161 -0.023 179.98 179.9809 -0.0161 179.9997 0.0142 -0.0027 -179.9881 -0.0047 -179.9932 -179.9956 0.0159 -0.0092 -179.999 179.9756 -0.0142 -179.9808 0.0095 0.0075 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 56367 LenC2= 9300 LenP2D= 27565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.60D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01891 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02166 0.02182 0.02182 0.02207 0.02222 0.02236 0.02257 0.03079 0.14860 0.15380 0.16013 0.16964 0.22547 0.22743 0.24203 0.24664 0.24843 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25032 0.25172 0.25193 0.25246 0.27985 0.31201 0.31270 0.31301 0.31728 0.32202 0.32678 0.35140 0.35247 0.35616 0.39844 0.42466 0.42918 0.43277 0.43673 0.46477 0.46482 0.46493 0.46672 0.47124 0.47262 0.47872 0.51280 0.55705 RFO step: Lambda=-2.18215289D-07. 1 2 0.00043837 0.00000013 0.00000027 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.39187 3.39187 3.39276 3.39275 3.39299 3.41937 3.41830 2.64685 2.68773 2.67465 2.67465 2.66988 2.66987 2.66280 2.66493 2.67677 2.67677 2.66500 2.06571 2.65957 2.06471 2.66441 2.66933 2.06625 2.09406 2.09488 2.09486 2.08808 2.06691 2.11596 2.10030 2.06690 2.11596 2.10031 2.14772 2.01245 2.12301 2.09412 2.09840 2.09066 2.09412 2.09839 2.09067 2.09344 2.09341 2.09633 2.06916 2.12516 2.08886 2.07594 2.08870 2.11854 2.05794 2.11742 2.10782 2.10180 2.09978 2.08160 2.12106 2.07349 2.08863 1.62645 -1.62664 0.00009 -3.14154 -0.10459 3.03171 -3.13513 0.00117 0.10460 -3.03166 3.13513 -0.00113 -0.00508 3.13549 -3.14123 -0.00066 0.00501 -3.13554 3.14112 0.00057 3.14150 -0.00014 -0.00005 3.14150 -3.14151 0.00006 0.00004 -3.14158 -0.00078 -3.14059 3.13976 -0.00005 0.00086 3.14067 -3.13972 0.00009 3.14156 0.00001 0.00000 -3.14155 0.00001 -3.14159 -3.14155 0.00003 0.00008 -3.14151 -3.14156 0.00004 3.14155 -0.00005 -0.00003 3.14155 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00012 -0.00007 -0.00003 0.00014 0.00006 0.00006 0.00008 0.00008 -0.00003 0.00002 0.00008 0.00008 0.00009 0.00002 0.00000 0.00001 0.00008 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00027 -0.00027 -0.00029 -0.00033 -0.00030 -0.00021 0.00003 0.00004 0.00004 0.00013 0.00013 0.00002 -0.00008 0.00015 0.00015 0.00015 0.00006 0.00004 0.00006 0.00011 0.00012 -0.00002 -0.00022 -0.00004 -0.00005 0.00011 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00006 0.00002 0.00005 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00015 -0.00016 0.00001 0.00003 -0.00004 -0.00005 0.00010 -0.00005 0.00000 -0.00013 0.00013 0.00012 -0.00011 -0.00001 -0.00011 0.00011 0.00000 0.00001 0.00062 0.00014 0.00042 -0.00006 -0.00062 -0.00015 -0.00042 0.00006 -0.00010 -0.00038 0.00039 0.00011 0.00009 0.00038 -0.00039 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00044 -0.00044 0.00016 0.00016 -0.00044 0.00044 -0.00016 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 0.00004 0.00004 -0.00004 -0.00004 -0.00002 -0.00019 -0.00008 0.00005 0.00040 0.00007 0.00007 0.00003 0.00003 -0.00016 0.00006 0.00004 0.00004 0.00009 -0.00001 -0.00004 -0.00004 0.00004 0.00000 0.00005 0.00014 0.00003 0.00002 -0.00011 0.00005 -0.00013 0.00008 0.00005 -0.00013 0.00007 0.00007 -0.00011 0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00012 -0.00006 0.00006 -0.00001 0.00016 -0.00015 -0.00001 0.00008 0.00001 -0.00009 -0.00012 0.00018 -0.00006 0.00031 -0.00036 0.00002 0.00001 -0.00020 -0.00035 0.00046 0.00031 0.00020 0.00035 -0.00046 -0.00031 -0.00003 -0.00036 0.00012 -0.00021 0.00004 0.00036 -0.00012 0.00021 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00030 0.00022 -0.00003 -0.00011 -0.00030 -0.00022 0.00003 0.00011 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 -0.00010 -0.00010 -0.00031 -0.00031 -0.00031 -0.00052 -0.00038 -0.00016 0.00043 0.00011 0.00011 0.00015 0.00015 -0.00014 -0.00002 0.00019 0.00019 0.00023 0.00006 0.00000 0.00003 0.00014 0.00012 0.00003 -0.00008 -0.00002 -0.00002 0.00000 0.00005 -0.00009 0.00003 0.00005 -0.00009 0.00003 0.00001 -0.00010 0.00009 0.00007 -0.00003 -0.00004 0.00006 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00027 -0.00028 -0.00004 0.00009 -0.00005 0.00011 -0.00005 -0.00006 0.00008 -0.00012 0.00004 0.00000 0.00007 -0.00008 0.00021 -0.00025 0.00003 0.00002 0.00042 -0.00020 0.00087 0.00025 -0.00042 0.00020 -0.00087 -0.00025 -0.00013 -0.00074 0.00051 -0.00010 0.00013 0.00074 -0.00051 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00066 -0.00047 0.00005 -0.00014 -0.00067 0.00047 -0.00005 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 3.39178 3.39177 3.39245 3.39244 3.39268 3.41885 3.41792 2.64670 2.68816 2.67476 2.67476 2.67003 2.67003 2.66266 2.66491 2.67695 2.67696 2.66523 2.06577 2.65957 2.06474 2.66455 2.66946 2.06628 2.09398 2.09486 2.09484 2.08808 2.06697 2.11587 2.10033 2.06695 2.11588 2.10035 2.14773 2.01235 2.12310 2.09419 2.09837 2.09063 2.09419 2.09836 2.09064 2.09342 2.09341 2.09635 2.06917 2.12543 2.08859 2.07590 2.08879 2.11849 2.05805 2.11738 2.10776 2.10188 2.09967 2.08164 2.12106 2.07357 2.08856 1.62666 -1.62688 0.00012 -3.14152 -0.10417 3.03151 -3.13426 0.00142 0.10418 -3.03146 3.13426 -0.00138 -0.00521 3.13475 -3.14072 -0.00076 0.00514 -3.13480 3.14061 0.00067 3.14149 -0.00014 -0.00005 3.14151 -3.14150 0.00006 0.00004 -3.14158 -0.00064 -3.13993 3.13929 0.00000 0.00071 3.14000 -3.13925 0.00004 3.14156 0.00000 0.00001 -3.14155 0.00001 -3.14159 -3.14155 0.00003 0.00007 -3.14151 -3.14156 0.00004 3.14155 -0.00005 -0.00003 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000032 0.001352 0.000438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.514263e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 13 14 16 16 17 17 18 19 19 10 11 13 14 15 18 20 9 12 10 11 14 13 16 17 15 15 18 21 19 22 20 20 23 1.7949 1.7949 1.7954 1.7954 1.7955 1.8095 1.8089 1.4007 1.4223 1.4154 1.4154 1.4128 1.4128 1.4091 1.4102 1.4165 1.4165 1.4103 1.0931 1.4074 1.0926 1.4099 1.4126 1.0934 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 A37 9 8 8 10 1 1 9 2 2 9 8 8 16 3 3 11 4 4 10 5 5 13 12 12 18 12 12 19 6 6 16 17 17 20 7 7 18 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 10 11 11 9 14 14 9 13 13 16 17 17 11 15 15 10 15 15 13 14 14 18 21 21 19 22 22 16 20 20 20 23 23 18 19 19 119.9808 120.0276 120.0267 119.6384 118.4254 121.2355 120.3383 118.4245 121.2357 120.3391 123.0555 115.3049 121.6396 119.9841 120.2297 119.7862 119.9844 120.2288 119.7868 119.9451 119.9437 120.1111 118.5542 121.7628 119.683 118.9428 119.6738 121.3834 117.9115 121.3195 120.769 120.4245 120.3086 119.2669 121.5276 118.8025 119.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 12 9 9 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 8 8 17 17 8 8 16 16 3 3 11 11 4 4 10 10 12 12 21 21 12 12 22 22 6 6 16 16 17 17 23 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 16 17 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 18 21 18 21 19 22 19 22 5 14 5 14 5 13 5 13 6 20 6 20 20 23 20 23 7 19 7 19 7 18 7 93.1886 -93.1993 0.0054 -179.9972 -5.9928 173.7041 -179.6297 0.0671 5.9929 -173.7016 179.6299 -0.0646 -0.2913 179.6506 -179.9795 -0.0376 0.287 -179.6532 179.9727 0.0325 179.9945 -0.0078 -0.0028 179.9949 -179.9951 0.0033 0.0023 -179.9993 -0.0449 -179.9427 179.8951 -0.0027 0.0492 179.9469 -179.8926 0.0052 179.998 0.0003 0.0003 -179.9975 0.0007 -179.9999 -179.9977 0.0017 0.0044 -179.9951 -179.998 0.0026 179.9974 -0.0031 -0.002 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.29879999999986 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219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97512 1.00871 1.09917 0.91434 1.79928 1.78738 1.80117 0.22708 0.22805 0.22714 0.88534 0.73403 0.90682 0.83574 0.60138 0.89506 0.74384 1.22400 0.97512 1.00871 1.09917 0.91433 1.79926 1.78747 1.80111 0.22709 0.22804 0.22715 0.88505 0.73523 0.90601 0.83520 0.60278 0.89389 0.74384 1.22400 0.97495 1.00922 1.09773 0.91444 1.79981 1.78673 1.80134 0.22711 0.22815 0.22726 0.89153 0.72532 0.90761 0.84533 0.59473 0.90615 0.74384 1.22400 0.97495 1.00923 1.09774 0.91444 1.79979 1.78681 1.80128 0.22711 0.22814 0.22726 0.89118 0.72633 0.90690 0.84487 0.59620 0.90522 0.74384 1.22400 0.97495 1.00926 1.09801 0.91233 1.78691 1.80458 1.79636 0.22833 0.22647 0.22774 0.72521 0.95523 0.84342 0.61744 0.90440 0.81864 0.74382 1.22403 0.97461 1.00951 1.09202 0.91998 1.80387 1.80235 1.78235 0.22671 0.22747 0.22842 0.94381 0.91713 0.67015 0.93477 0.95459 0.51270 0.74382 1.22404 0.97448 1.00978 1.09028 0.91913 1.78671 1.80246 1.79951 0.22815 0.22753 0.22703 0.72510 0.91784 0.88854 0.59894 0.95955 0.84770 1.13215 0.85950 0.93454 0.89334 0.97143 1.34183 1.18334 0.12204 0.45369 0.35691 1.17425 0.81387 0.76549 0.20123 0.81643 0.94476 0.83692 0.07407 -0.48132 0.12269 1.17427 0.81388 0.73514 0.67772 0.89856 0.84583 0.88087 0.11564 0.02401 0.21331 1.17427 0.81388 0.73515 0.67749 0.89841 0.84635 0.88055 0.11551 0.02471 0.21301 1.17436 0.81403 0.78031 0.22228 0.82459 0.83609 0.91554 -0.11434 0.19583 -0.04407 1.17429 0.81389 0.73400 0.66396 0.89456 0.83896 0.87994 0.03092 -0.07698 0.16115 1.17429 0.81389 0.73398 0.66415 0.89437 0.83933 0.87960 0.03118 -0.07693 0.16131 1.17428 0.81389 0.73138 0.70184 0.82538 0.93441 0.85393 0.02868 -0.05532 0.15350 1.17424 0.81403 0.75069 0.46549 0.93473 0.82145 0.91448 0.09579 0.24193 0.05216 1.17429 0.81411 0.74911 0.53328 0.90356 0.79589 0.95473 0.03273 0.23514 0.19373 1.17433 0.81388 0.74201 0.66617 0.95376 0.84942 0.80252 -0.05114 0.24383 -0.06395 1.17436 0.81407 0.75556 0.50161 0.95209 0.77004 0.90758 0.11539 0.22267 -0.05609 1.17430 0.81393 0.74217 0.64756 0.82653 0.86952 0.92110 -0.08681 0.24606 0.01925 0.51314 0.20044 0.51343 0.21913 0.51336 0.22138 0.6300 0.0046 1.4536 1.5843 -162.7455 -162.5375 -161.2297 -0.0330 -8.7046 0.0051 -0.5746 -0.3666 0.9412 -0.0330 -8.7046 0.0051 -78.7781 0.3432 100.3028 -23.4023 0.2537 69.0335 -33.0550 0.1443 30.8805 -0.0388 -8908.2696 -2440.8199 -1624.8853 -1.1243 -270.7380 -0.4929 0.2185 -133.4554 0.5771 -1914.3262 -1720.8146 -697.2405 0.3516 -40.0314 -0.2866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.29879999999986 AuxInfo=1/0/N:17,19,16,12,20,18,15,13,14,11,10,9,7,6,5,3,4,2,1,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s9;s2s9;s8;s3s11;s4s10;s5s13s14;s12;s12;s6s16;s17;s7s18s19;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511237 0.000000 6.418784 3.240926 0.000000 3.240929 6.418759 5.569895 0.000000 5.578475 5.578494 3.216656 3.216593 0.000000 6.044701 6.044843 7.625987 7.625700 8.301327 0.000000 7.285583 7.285581 9.787361 9.787243 10.817697 3.296400 0.000000 2.996611 2.996565 5.218788 5.218807 6.022635 5.253913 6.032784 0.000000 2.764689 2.764672 4.106133 4.106125 4.626921 5.445580 6.903576 1.400655 0.000000 1.794902 4.087499 4.624336 2.784746 4.102085 5.865459 7.552388 2.439095 1.415365 0.000000 4.087512 1.794899 2.784746 4.624314 4.102090 5.865533 7.552399 2.439085 1.415365 2.447006 0.000000 3.556349 3.556475 6.019251 6.019123 6.922740 4.078758 4.613812 1.422284 2.444525 3.337330 3.337404 0.000000 4.623511 2.801391 1.795373 4.110505 2.787343 6.622687 8.699891 3.728976 2.453468 2.828967 1.412835 4.628634 0.000000 2.801394 4.623492 4.110520 1.795366 2.787326 6.622577 8.699852 3.728980 2.453460 1.412838 2.828951 4.628565 2.454796 0.000000 4.114098 4.114089 2.791155 2.791138 1.795492 6.969874 9.220017 4.227825 2.831430 2.447630 2.447620 5.153562 1.416485 1.416486 0.000000 3.909819 3.909953 5.958293 5.958096 6.747879 2.766218 4.129416 2.488926 2.890978 3.575786 3.575863 1.409094 4.648942 4.648852 5.100673 0.000000 4.434273 4.434417 7.228332 7.228208 8.271029 4.632320 4.100391 2.392960 3.690039 4.555615 4.555691 1.410221 5.912955 5.912888 6.485448 2.461518 0.000000 5.002813 5.002905 7.147956 7.147764 8.002665 1.809452 2.815545 3.752662 4.299079 4.919380 4.919433 2.423648 5.965278 5.965201 6.424084 1.410255 2.823204 0.000000 5.419231 5.419348 8.227186 8.227044 9.311598 4.122032 2.780190 3.690975 4.867880 5.665449 5.665511 2.427019 6.986640 6.986574 7.560785 2.830661 1.407386 2.440279 0.000000 5.666853 5.666917 8.197782 8.197634 9.199645 2.813249 1.808885 4.225231 5.117968 5.821719 5.821759 2.805208 7.014968 7.014908 7.540721 2.451774 2.447344 1.409946 1.412551 0.000000 3.770021 3.770241 5.239575 5.239283 5.832935 2.872920 4.985922 2.772777 2.607650 3.114110 3.114238 2.191377 3.935077 3.934936 4.285765 1.093127 3.458143 2.170378 3.923717 3.437275 0.000000 4.659187 4.659324 7.528564 7.528478 8.603181 5.724509 4.965574 2.581088 3.980647 4.847846 4.847917 2.169813 6.224467 6.224412 6.808740 3.443221 1.092599 3.915633 2.185422 3.445446 4.352295 0.000000 6.258385 6.258510 9.192012 9.191874 10.343625 4.981275 2.888427 4.566305 5.829406 6.627261 6.627326 3.423767 7.980610 7.980543 8.577328 3.924010 2.174734 3.426934 1.093411 2.168177 5.017014 2.528192 0.000000 0.2926989 0.1019045 0.0914897 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= 246 246 246 246 246 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 11935 NPrTT= 56367 LenC2= 9101 LenP2D= 26863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.10D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3753.13164779675 -3753.16667752674 -0.035029729996 -3753.26182244308 -0.095144916340 -3753.29778102098 -0.035958577892 -3753.35811027668 -0.060329255702 -3753.36109001147 -0.002979734792 -3753.36175325359 -0.000663242122 -3753.36177768881 -0.000024435216 -3753.36178575984 -0.000008071036 -3753.36178641120 -0.000000651358 -3753.36245206784 -0.000665656641 -3753.36245320128 -0.000001133435 -3753.36245314989 0.000000051386 -3753.36245323794 -0.000000088054 -3753.36245325018 -0.000000012237 -3753.36245325096 -0.000000000784 -3753.36245325104 -0.000000000075 -3753.36245325102 0.000000000024 -3753.36245325109 -0.000000000077 -3753.36245325 19 3.743378830866e+03 -1.395533601122e+04 3.927430017880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845095. IVT= 227672 IEndB= 227672 NGot= 939524096 MDV= 345774594 LenX= 345774594 LenY= 345705509 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47863282e-01 1.80590645e-03 5.71893730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.012015106 0.023097353 0.007280184 -0.012093246 -0.023147581 0.007437221 0.011446862 -0.022957945 -0.006930270 0.011466119 0.022818265 -0.007049746 0.022138731 -0.000026854 -0.013654147 -0.000333391 -0.000141106 -0.038102686 -0.034217330 -0.000076192 -0.021360829 0.019409326 0.000164411 0.035263412 -0.010523375 -0.000132293 0.006624157 0.008461911 -0.001505110 -0.002974183 0.008493176 0.001696773 -0.002976887 -0.019727897 -0.000084979 -0.021265912 -0.002307343 0.000346031 0.002586920 -0.002196563 -0.000422347 0.002536535 -0.002950273 0.000163819 0.001540908 -0.000595231 -0.000041856 -0.011100120 -0.001161924 0.000046681 0.016273064 0.001470395 0.000109735 0.022750388 0.003071644 0.000051444 0.009013205 0.009437006 0.000025463 0.009529185 0.005526621 0.000000738 -0.000052770 0.001939790 0.000018364 0.004861875 -0.004739900 -0.000002814 -0.000229504 0.038102686 0.012458573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3753.38507858322 -3753.38509258035 -0.000013997131 -3753.38509211425 0.000000466103 -3753.38509278111 -0.000000666863 -3753.38509279829 -0.000000017177 -3753.38509280855 -0.000000010263 -3753.38509280887 -0.000000000318 -3753.38509280889 -0.000000000022 -3753.38509280900 -0.000000000103 -3753.38509281 9 3.741871990881e+03 -1.379374868813e+04 3.847599222064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845095. IVT= 227672 IEndB= 227672 NGot= 939524096 MDV= 345774594 LenX= 345774594 LenY= 345705509 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745901 -100.745898 -100.745436 -100.745316 -100.745316 -100.723489 -100.720564 -18.845024 -10.031844 -10.025450 -10.024505 -10.024446 -10.021602 -10.021583 -10.007529 -9.997966 -9.990631 -9.948299 -9.947556 -9.940408 -9.224586 -9.224580 -9.224231 -9.224106 -9.224081 -9.202385 -9.199454 -7.051198 -7.051196 -7.050878 -7.050746 -7.050746 -7.036461 -7.036459 -7.036079 -7.035951 -7.035950 -7.035477 -7.035474 -7.035092 -7.034971 -7.034971 -7.028579 -7.025658 -7.014319 -7.013683 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-0.06392 1.17439 0.81411 0.75631 0.51392 0.94586 0.76511 0.90135 0.09970 0.22717 -0.03744 1.17442 0.81399 0.73932 0.67897 0.78788 0.85604 0.91206 -0.07528 0.24659 -0.00103 0.50747 0.20938 0.50907 0.22011 0.50980 0.22563 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.070536 0.070532 0.069556 0.069558 0.075332 -0.004262 -0.001403 -0.276585 0.627847 -0.308714 -0.308711 0.413100 -0.085898 -0.085886 -0.128162 -0.282881 -0.381809 -0.057257 -0.160487 -0.132949 0.283150 0.270824 0.264572 0.00000 2.31177362e-01 1.99903857e-03 6.34911211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5876 0.0051 1.6138 1.7174 -165.5396 -163.7923 -161.3553 -0.0311 -9.9712 0.0105 -1.9772 -0.2299 2.2071 -0.0311 -9.9712 0.0105 -73.4812 0.2688 95.2956 -24.7236 0.2252 70.8013 -36.5235 0.1305 27.9068 -0.0502 -10273.3527 -2552.0065 -1499.6399 -0.2324 -410.7129 0.3419 1.4964 -247.8228 2.0108 -2152.1131 -1925.0873 -702.2180 0.7960 -78.8499 0.0574 0 -3753.3850928 9.558E-9 6.486E-5 -1.4700227,-0.1709352,1.640958,-0.0231549,-7.4133146,0.0078164 C01 [X(C12H3Cl7O1)] 0.2311774 0.001999 0.6349112 @ 0.000019298 -0.000005611 0.000012669 0.000018809 0.000006103 0.000011634 -0.000010081 0.000047675 0.000021607 -0.000010953 -0.000045926 0.000023572 -0.000038009 -0.000000688 0.000033653 -0.000003861 0.000000912 0.000114766 0.000071733 0.000000287 0.000018308 0.000149921 -0.000001880 0.000068093 -0.000072923 0.000000729 0.000019311 -0.000070011 0.000046064 0.000022649 -0.000071165 -0.000046376 0.000023539 -0.000123344 0.000000080 -0.000145513 0.000047330 -0.000132968 -0.000035549 0.000046056 0.000133030 -0.000035553 0.000110094 -0.000000643 -0.000062014 0.000069368 0.000000218 0.000147470 0.000004291 -0.000000028 0.000027977 0.000013043 -0.000000215 -0.000232063 0.000047415 -0.000000155 0.000016917 -0.000179970 0.000000000 -0.000034599 0.000002081 0.000000185 -0.000039753 -0.000011287 -0.000000502 0.000010972 -0.000007835 -0.000000290 0.000011908 408.29879999999986 AuxInfo=1/0/N:17,19,16,12,20,18,15,13,14,11,10,9,7,6,5,3,4,2,1,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s9;s2s9;s8;s3s11;s4s10;s5s13s14;s12;s12;s6s16;s17;s7s18s19;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000093478 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H3Cl7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.29879999999986 0 1 AuxInfo=1/0/N:17,19,16,12,20,18,15,13,14,11,10,9,7,6,5,3,4,2,1,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s9;s2s9;s8;s3s11;s4s10;s5s13s14;s12;s12;s6s16;s17;s7s18s19;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6300.inp" -scrdir="/scratch/" chk=000093478-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000072 0.006061 0.001495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.095870e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2450.8923126254 262 576 262 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.29879999999986 AuxInfo=1/0/N:17,19,16,12,20,18,15,13,14,11,10,9,7,6,5,3,4,2,1,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s9;s2s9;s8;s3s11;s4s10;s5s13s14;s12;s12;s6s16;s17;s7s18s19;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511237 0.000000 6.418784 3.240927 0.000000 3.240929 6.418759 5.569895 0.000000 5.578475 5.578495 3.216656 3.216593 0.000000 6.044701 6.044843 7.625987 7.625700 8.301327 0.000000 7.285582 7.285580 9.787361 9.787242 10.817697 3.296399 0.000000 2.996610 2.996565 5.218789 5.218807 6.022635 5.253913 6.032784 0.000000 2.764689 2.764673 4.106134 4.106125 4.626922 5.445581 6.903577 1.400655 0.000000 1.794902 4.087499 4.624336 2.784746 4.102085 5.865458 7.552388 2.439095 1.415365 0.000000 4.087511 1.794899 2.784747 4.624314 4.102090 5.865532 7.552398 2.439084 1.415365 2.447006 0.000000 3.556349 3.556475 6.019252 6.019123 6.922740 4.078758 4.613812 1.422284 2.444525 3.337330 3.337403 0.000000 4.623511 2.801392 1.795373 4.110504 2.787344 6.622687 8.699891 3.728976 2.453468 2.828967 1.412836 4.628633 0.000000 2.801394 4.623492 4.110520 1.795366 2.787326 6.622577 8.699852 3.728980 2.453460 1.412838 2.828951 4.628565 2.454796 0.000000 4.114098 4.114090 2.791155 2.791138 1.795492 6.969874 9.220017 4.227825 2.831430 2.447631 2.447620 5.153562 1.416484 1.416486 0.000000 3.909820 3.909953 5.958293 5.958096 6.747879 2.766217 4.129416 2.488926 2.890978 3.575786 3.575863 1.409095 4.648942 4.648852 5.100674 0.000000 4.434273 4.434417 7.228333 7.228208 8.271030 4.632319 4.100391 2.392961 3.690040 4.555615 4.555691 1.410222 5.912955 5.912888 6.485448 2.461518 0.000000 5.002812 5.002905 7.147956 7.147764 8.002665 1.809452 2.815545 3.752662 4.299079 4.919380 4.919433 2.423648 5.965278 5.965201 6.424084 1.410255 2.823204 0.000000 5.419232 5.419349 8.227187 8.227045 9.311599 4.122032 2.780190 3.690975 4.867881 5.665449 5.665511 2.427020 6.986641 6.986574 7.560786 2.830662 1.407386 2.440280 0.000000 5.666853 5.666917 8.197782 8.197634 9.199645 2.813249 1.808885 4.225231 5.117968 5.821718 5.821758 2.805208 7.014968 7.014908 7.540722 2.451774 2.447344 1.409946 1.412551 0.000000 3.770021 3.770241 5.239575 5.239283 5.832936 2.872919 4.985921 2.772777 2.607651 3.114110 3.114239 2.191377 3.935078 3.934936 4.285766 1.093127 3.458143 2.170377 3.923718 3.437274 0.000000 4.659187 4.659323 7.528564 7.528478 8.603181 5.724508 4.965574 2.581088 3.980647 4.847845 4.847917 2.169813 6.224467 6.224412 6.808740 3.443221 1.092599 3.915633 2.185422 3.445446 4.352295 0.000000 6.258385 6.258510 9.192012 9.191874 10.343626 4.981275 2.888427 4.566305 5.829406 6.627261 6.627326 3.423767 7.980610 7.980544 8.577328 3.924010 2.174733 3.426934 1.093410 2.168177 5.017014 2.528192 0.000000 C12H3Cl7O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.29879999999986 AuxInfo=1/0/N:17,19,16,12,20,18,15,13,14,11,10,9,7,6,5,3,4,2,1,8/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s9;s2s9;s8;s3s11;s4s10;s5s13s14;s12;s12;s6s16;s17;s7s18s19;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.2926989 0.1019045 0.0914897 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= 11935 NPrTT= 56367 LenC2= 9101 LenP2D= 26863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.10D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3753.18411048603 -3753.20729240361 -0.023181917587 -3753.26367854607 -0.056386142458 -3753.21678605888 0.046892487192 -3753.36830714082 -0.151521081940 -3753.38171317348 -0.013406032660 -3753.38413882979 -0.002425656313 -3753.38432713003 -0.000188300234 -3753.38435159729 -0.000024467261 -3753.38435398047 -0.000002383182 -3753.38505172345 -0.000697742978 -3753.38505270740 -0.000000983958 -3753.38505252597 0.000000181432 -3753.38505280151 -0.000000275535 -3753.38505282248 -0.000000020969 -3753.38505282440 -0.000000001921 -3753.38505282439 0.000000000010 -3753.38505282449 -0.000000000103 -3753.38505282442 0.000000000072 -3753.38505282 19 3.741872210098e+03 -1.379374887565e+04 3.847599300099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845511. IVT= 228088 IEndB= 228088 NGot= 939524096 MDV= 345774178 LenX= 345774178 LenY= 345705093 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602624880. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.26D-14 1.39D-09 XBig12= 4.88D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.26D-14 1.39D-09 XBig12= 8.48D+01 1.70D+00. 69 vectors produced by pass 2 Test12= 2.26D-14 1.39D-09 XBig12= 1.16D+00 2.42D-01. 69 vectors produced by pass 3 Test12= 2.26D-14 1.39D-09 XBig12= 3.15D-03 6.85D-03. 69 vectors produced by pass 4 Test12= 2.26D-14 1.39D-09 XBig12= 1.56D-06 1.64D-04. 35 vectors produced by pass 5 Test12= 2.26D-14 1.39D-09 XBig12= 4.32D-10 1.89D-06. 3 vectors produced by pass 6 Test12= 2.26D-14 1.39D-09 XBig12= 6.61D-14 2.48D-08. 3 vectors produced by pass 7 Test12= 2.26D-14 1.39D-09 XBig12= 3.90D-16 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.105 -0.001 185.758 27.643 -0.001 155.589 454.379 -0.004 356.436 66.503 -0.004 315.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2037.800S 2017-06-30T09:35:45.000+02:00 -100.74590 -100.74589 -100.74543 -100.74532 -100.74532 -100.72349 -100.72056 -18.84502 -10.03184 -10.02545 -10.02451 -10.02445 -10.02160 -10.02158 -10.00752 -9.99796 -9.99063 -9.94829 -9.94755 -9.94041 -9.22458 -9.22458 -9.22423 -9.22411 -9.22408 -9.20239 -9.19945 -7.05119 -7.05119 -7.05088 -7.05075 -7.05075 -7.03646 -7.03646 -7.03608 -7.03595 -7.03595 -7.03547 -7.03547 -7.03509 -7.03497 -7.03497 -7.02858 -7.02565 -7.01432 -7.01368 -7.01132 -7.01080 -1.03233 -0.89394 -0.85439 -0.84963 -0.83838 -0.81342 -0.80221 -0.79331 -0.78820 -0.77885 -0.71957 -0.70758 -0.69695 -0.68118 -0.61718 -0.59286 -0.58751 -0.56538 -0.52933 -0.52459 -0.48667 -0.47741 -0.45948 -0.44714 -0.43894 -0.43756 -0.42722 -0.41558 -0.41401 -0.41154 -0.39262 -0.38858 -0.37421 -0.37277 -0.35849 -0.35405 -0.34019 -0.32496 -0.32187 -0.32018 -0.31627 -0.31298 -0.30713 -0.29790 -0.29519 -0.29308 -0.28864 -0.27950 -0.27600 -0.25386 -0.25148 -0.25076 -0.22603 -0.11394 -0.09833 -0.09722 -0.07415 -0.06332 -0.05655 -0.05632 -0.04255 -0.01571 0.00004 0.00883 0.03372 0.05225 0.06598 0.10289 0.11494 0.13530 0.15081 0.16751 0.17993 0.18758 0.19528 0.19795 0.20504 0.22020 0.23945 0.25273 0.26009 0.28362 0.28897 0.30462 0.30779 0.30975 0.31585 0.31615 0.31883 0.32068 0.32879 0.33818 0.34881 0.35003 0.35460 0.35598 0.36716 0.37109 0.37666 0.38862 0.39226 0.39348 0.41479 0.42471 0.43945 0.43949 0.46704 0.46792 0.48012 0.48403 0.49154 0.49979 0.50494 0.51684 0.54254 0.54689 0.58151 0.58157 0.59230 0.60386 0.61182 0.63629 0.64022 0.64414 0.64803 0.65111 0.65321 0.67032 0.67334 0.67732 0.69872 0.70403 0.70709 0.72386 0.72609 0.73169 0.73660 0.76628 0.77610 0.80604 0.82794 0.84368 0.87037 0.88170 0.90130 0.91041 0.92478 0.93117 0.94120 0.94586 0.97459 0.98602 0.99301 1.01964 1.05083 1.11255 1.11988 1.13716 1.16214 1.18391 1.20721 1.21120 1.27789 1.30127 1.42706 1.76750 5.79847 5.80813 5.82861 5.83069 5.83778 5.84075 5.84248 5.85122 5.85538 5.86195 5.87174 5.87343 5.87706 5.87925 5.88331 5.88814 5.89133 5.90410 5.92610 5.94290 5.98000 8.60757 8.73677 8.78520 8.86248 8.89421 8.90573 8.94304 22.17625 22.23233 22.47655 22.48838 22.49132 22.53996 22.59545 22.60338 22.60879 22.65475 22.73806 22.74302 41.53646 217.48863 217.63244 217.69044 217.77993 217.80749 217.82746 217.85865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.070500 0.070499 0.069562 0.069565 0.075347 -0.004320 -0.001393 -0.276725 0.628056 -0.308804 -0.308812 0.413549 -0.085902 -0.085888 -0.128191 -0.283111 -0.381733 -0.057296 -0.160468 -0.132940 0.283119 0.270826 0.264562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.070500 0.070499 0.069562 0.069565 0.075347 -0.004320 -0.001393 -0.276725 0.628056 -0.308804 -0.308812 0.413549 -0.085902 -0.085888 -0.128191 0.000007 -0.110907 -0.057296 0.104093 -0.132940 0.00000 2.63975705e-01 -2.93318108e-05 -6.21932866e-01 2.75104787e+02 -1.39774202e-03 1.85757573e+02 2.76432586e+01 -1.37870381e-03 1.55589153e+02 -1.1359 -0.0037 -0.0030 -0.0020 1.8250 5.2049 11.0747 19.4964 27.9023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0096 19.4824 27.8954 66.5085 68.2918 88.5613 90.8249 165.0043 168.3453 171.1254 185.6762 199.8290 200.9043 213.6726 222.4248 266.9349 305.8408 310.7885 316.0093 328.4498 334.8505 352.4060 365.3420 413.7648 433.1205 438.1027 521.3355 557.6194 592.3891 593.1854 612.3544 659.1317 659.4444 665.0909 680.9856 729.4118 776.8122 813.4145 824.5985 841.1186 854.7498 938.7039 948.1519 999.2480 1071.8408 1109.1713 1130.7870 1182.9285 1235.0183 1250.7979 1321.5590 1335.3735 1348.4280 1371.9432 1389.8686 1449.9183 1526.2466 1538.0692 1580.6751 1598.4857 3168.7306 3171.5462 3188.4748 26.8682 11.5381 24.8766 34.0102 26.2512 29.6338 9.3607 13.7423 5.8580 17.1228 26.3451 33.2296 30.2701 34.7064 20.2433 10.5629 19.4048 13.7971 12.6725 23.7881 11.5016 17.3895 12.8041 10.3041 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