Gaussian 09 GINC-KIMIK2021 CBGUSER 000169999 EM64L-G09RevD.01 7-Sep-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 207.54689999999994 0 1 AuxInfo=1/0/N:12,14,9,6,10,7,11,8,13,1,4,2,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClOOOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s4s9;s1s8s10;s6;s3s5s7;s3;s9;s12;s12;s12;s2;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26260.inp" -scrdir="/scratch/" chk=000169999.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 000169999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 12 12 12 14 14 14 11 8 19 13 14 10 20 13 7 9 12 8 13 11 10 15 11 16 17 18 21 22 23 1.7303 1.3656 0.9728 1.3664 1.4318 1.3634 0.9726 1.2354 1.3949 1.3948 1.4943 1.3949 1.4592 1.3948 1.395 1.0874 1.3948 1.095 1.0955 1.095 1.094 1.0931 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|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 8 13 10 7 7 9 6 6 8 2 2 7 6 6 10 4 4 9 1 1 8 6 6 6 16 16 17 3 3 5 3 3 3 21 21 22 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 19 14 20 9 12 12 8 13 13 7 11 11 10 15 15 9 11 11 8 10 10 16 17 18 17 18 18 5 7 7 21 22 23 22 23 23 108.3925 116.6737 109.2439 120.0062 121.2141 118.7797 119.9972 120.0965 119.9063 119.6046 120.3949 120.0005 119.9922 120.1355 119.8723 118.6127 121.3871 120.0002 120.1125 119.8837 120.0037 110.5425 111.8878 110.5137 107.1705 109.3409 107.2589 124.3656 111.3843 124.2501 110.1633 108.1459 110.1408 108.8217 110.6984 108.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 13 13 13 20 20 9 9 12 12 7 7 12 12 7 7 7 9 9 9 6 6 13 13 6 6 8 8 2 2 7 7 6 6 15 15 4 4 9 9 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 13 13 14 14 14 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 7 11 5 7 21 22 23 9 11 8 13 8 13 10 15 10 15 16 17 18 16 17 18 2 11 2 11 3 5 3 5 1 10 1 10 4 11 4 11 1 8 1 8 -179.9999 -0.0094 -0.0011 -179.9483 -61.1316 -179.9491 61.2613 -0.0054 -179.9912 -0.0091 179.9869 -179.9942 0.0018 0.0189 179.9932 -179.9956 -0.0213 59.5896 178.9501 -61.5973 -120.3956 -1.0352 118.4175 179.9901 -0.0005 -0.006 -179.9965 89.9369 -90.0104 -90.067 89.9857 0.005 -179.9902 179.9955 0.0003 179.995 -0.0191 0.0206 -179.9935 -0.0002 179.995 -179.9857 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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= 5671 NPrTT= 28761 LenC2= 5185 LenP2D= 17496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.37D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00853 0.01268 0.01637 0.01877 0.02072 0.02125 0.02153 0.02157 0.02157 0.02158 0.02161 0.02172 0.02190 0.02195 0.05753 0.07221 0.07280 0.10045 0.10749 0.12352 0.15659 0.15976 0.16001 0.16003 0.16049 0.16092 0.16143 0.16640 0.20542 0.23096 0.23598 0.24898 0.24964 0.25001 0.25082 0.25505 0.25875 0.26387 0.28951 0.29491 0.32849 0.33404 0.34193 0.34245 0.34284 0.34352 0.34444 0.34995 0.35166 0.37206 0.42611 0.43982 0.45805 0.46512 0.47215 0.48360 0.51176 0.52091 0.52197 0.52789 0.53599 0.87212 RFO step: Lambda=-3.24856528D-07. 1 2 0.00071095 0.00000029 0.00000064 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.44367 2.62383 1.88227 2.63099 2.80115 2.63562 1.86984 2.37633 2.69819 2.66825 2.86860 2.69332 2.82627 2.67647 2.67565 2.07278 2.65874 2.08476 2.08385 2.08876 2.08441 2.07637 2.08476 1.91518 2.01499 1.93392 2.08591 2.12132 2.07587 2.08339 2.08990 2.10945 2.08012 2.11130 2.09077 2.11721 2.08191 2.08407 2.15136 2.05678 2.07502 2.06987 2.09966 2.11359 1.93436 1.93484 1.94765 1.90299 1.85355 1.88785 2.13763 1.95556 2.18914 1.92186 1.82523 1.92763 1.94016 1.90485 1.94328 -3.12202 -0.02852 -0.09470 3.08907 -1.06432 3.13310 1.04070 0.00561 -3.12785 0.03413 -3.13930 -3.12213 -0.01237 -0.01809 3.12187 3.13778 -0.00544 1.09748 -3.06997 -0.96444 -2.05869 0.05704 2.16257 3.06738 -0.02670 -0.04201 -3.13609 2.32848 -0.76944 -0.84543 2.33983 0.03931 -3.09039 3.13252 0.00283 -3.13914 -0.00576 0.00408 3.13746 0.01781 -3.13589 -3.11602 0.01347 0.00005 0.00004 0.00000 0.00003 -0.00004 0.00004 -0.00002 -0.00016 0.00009 -0.00005 -0.00004 -0.00003 -0.00006 -0.00015 -0.00010 -0.00002 -0.00009 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00005 0.00006 -0.00005 -0.00001 0.00012 -0.00011 -0.00003 0.00010 -0.00007 0.00008 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00003 0.00000 0.00005 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 0.00008 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00008 -0.00006 -0.00004 0.00000 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00005 0.00000 -0.00004 -0.00006 0.00001 0.00003 -0.00002 0.00001 0.00003 0.00002 0.00006 0.00006 -0.00005 -0.00004 -0.00005 -0.00010 0.00011 0.00039 0.00007 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00005 0.00012 -0.00001 0.00016 0.00005 0.00005 0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00000 0.00002 0.00021 0.00000 0.00004 -0.00017 -0.00122 -0.00155 -0.00105 -0.00138 -0.00013 -0.00017 0.00008 0.00004 -0.00004 -0.00001 -0.00005 -0.00002 -0.00005 0.00000 -0.00008 -0.00003 0.00027 0.00012 0.00002 0.00007 -0.00008 0.00013 -0.00002 -0.00019 0.00018 -0.00008 -0.00010 -0.00009 -0.00020 -0.00032 -0.00021 -0.00005 -0.00020 -0.00012 -0.00009 -0.00006 -0.00004 -0.00010 -0.00002 -0.00034 0.00017 -0.00032 -0.00001 0.00037 -0.00037 -0.00002 0.00024 -0.00023 0.00024 -0.00011 -0.00011 -0.00005 -0.00001 0.00006 -0.00016 0.00017 0.00000 -0.00016 -0.00005 0.00021 -0.00009 0.00000 -0.00001 0.00010 0.00021 -0.00019 -0.00014 0.00006 0.00008 -0.00001 0.00026 0.00005 -0.00005 -0.00016 -0.00007 0.00015 0.00050 -0.00035 -0.00029 0.00094 0.00086 0.00077 -0.00056 -0.00067 -0.00004 -0.00037 -0.00067 -0.00100 -0.00020 -0.00034 0.00042 0.00028 0.00053 0.00059 0.00034 -0.00010 -0.00004 -0.00029 0.00051 0.00016 0.00083 0.00049 0.00063 0.00069 0.00030 0.00036 -0.00030 -0.00042 0.00007 -0.00006 0.00019 0.00030 0.00033 0.00044 -0.00019 -0.00007 -0.00029 -0.00017 0.00018 0.00013 0.00001 0.00007 -0.00014 0.00012 -0.00002 -0.00019 0.00016 -0.00007 -0.00011 -0.00011 -0.00015 -0.00030 -0.00021 -0.00005 -0.00018 -0.00010 -0.00008 -0.00006 -0.00003 -0.00009 -0.00002 -0.00028 0.00025 -0.00030 -0.00002 0.00036 -0.00034 -0.00003 0.00032 -0.00029 0.00019 -0.00011 -0.00007 -0.00004 0.00000 0.00004 -0.00016 0.00016 0.00001 -0.00015 -0.00001 0.00016 -0.00004 0.00000 -0.00005 0.00004 0.00022 -0.00016 -0.00016 0.00007 0.00010 0.00001 0.00032 0.00011 -0.00010 -0.00020 -0.00012 0.00005 0.00061 0.00004 -0.00022 0.00092 0.00084 0.00075 -0.00054 -0.00068 -0.00008 -0.00025 -0.00068 -0.00085 -0.00015 -0.00028 0.00043 0.00030 0.00053 0.00056 0.00032 -0.00006 -0.00004 -0.00028 0.00072 0.00017 0.00087 0.00032 -0.00059 -0.00086 -0.00075 -0.00102 -0.00042 -0.00059 0.00015 -0.00002 0.00015 0.00029 0.00028 0.00043 -0.00024 -0.00007 -0.00038 -0.00020 3.44385 2.62396 1.88228 2.63106 2.80101 2.63574 1.86981 2.37615 2.69835 2.66818 2.86849 2.69322 2.82613 2.67617 2.67544 2.07273 2.65856 2.08466 2.08377 2.08871 2.08438 2.07628 2.08475 1.91490 2.01523 1.93362 2.08589 2.12168 2.07552 2.08336 2.09022 2.10916 2.08031 2.11120 2.09070 2.11717 2.08191 2.08411 2.15119 2.05694 2.07503 2.06973 2.09965 2.11375 1.93432 1.93484 1.94760 1.90303 1.85377 1.88768 2.13747 1.95563 2.18924 1.92187 1.82555 1.92774 1.94006 1.90465 1.94316 -3.12197 -0.02791 -0.09465 3.08885 -1.06340 3.13394 1.04145 0.00507 -3.12853 0.03404 -3.13955 -3.12281 -0.01322 -0.01824 3.12159 3.13821 -0.00514 1.09802 -3.06941 -0.96412 -2.05875 0.05701 2.16229 3.06810 -0.02653 -0.04114 -3.13577 2.32789 -0.77031 -0.84619 2.33881 0.03888 -3.09098 3.13267 0.00281 -3.13900 -0.00547 0.00436 3.13789 0.01757 -3.13595 -3.11640 0.01327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000043 0.002626 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.484961e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 12 12 12 14 14 14 11 8 19 13 14 10 20 13 7 9 12 8 13 11 10 15 11 16 17 18 21 22 23 1.8223 1.3885 0.9961 1.3923 1.4823 1.3947 0.9895 1.2575 1.4278 1.412 1.518 1.4252 1.4956 1.4163 1.4159 1.0969 1.4069 1.1032 1.1027 1.1053 1.103 1.0988 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 13 10 7 7 9 6 6 8 2 2 7 6 6 10 4 4 9 1 1 8 6 6 6 16 16 17 3 3 5 3 3 3 21 21 22 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 19 14 20 9 12 12 8 13 13 7 11 11 10 15 15 9 11 11 8 10 10 16 17 18 17 18 18 5 7 7 21 22 23 22 23 23 109.7316 115.4503 110.8054 119.5136 121.5427 118.9384 119.3696 119.7425 120.8623 119.1819 120.9687 119.7922 121.3073 119.2844 119.4082 123.2638 117.8449 118.8897 118.595 120.3017 121.0998 110.8307 110.8584 111.5922 109.0332 106.2005 108.1656 122.477 112.0455 125.4286 110.1144 104.578 110.4449 111.1631 109.1398 111.3419 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 19 19 14 14 13 13 13 20 20 9 9 12 12 7 7 12 12 7 7 7 9 9 9 6 6 13 13 6 6 8 8 2 2 7 7 6 6 15 15 4 4 9 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 13 13 14 14 14 10 10 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 7 11 5 7 21 22 23 9 11 8 13 8 13 10 15 10 15 16 17 18 16 17 18 2 11 2 11 3 5 3 5 1 10 1 10 4 11 4 11 1 8 1 -178.8788 -1.634 -5.4257 176.991 -60.9809 179.5134 59.6277 0.3215 -179.2126 1.9554 -179.8685 -178.8848 -0.7088 -1.0367 178.8701 179.7815 -0.3116 62.8812 -175.8961 -55.2584 -117.9543 3.2684 123.9061 175.7479 -1.5299 -2.4072 -179.685 133.412 -44.0859 -48.4397 134.0623 2.2521 -177.0662 179.4802 0.162 -179.8595 -0.33 0.2337 179.7632 1.0203 -179.673 -178.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.54689999999994 AuxInfo=1/0/N:12,14,9,6,10,7,11,8,13,1,4,2,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClOOOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s4s9;s1s8s10;s6;s3s5s7;s3;s9;s12;s12;s12;s2;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971014 0.000000 5.754166 3.340712 0.000000 2.985980 4.800142 6.241413 0.000000 5.873634 3.374445 2.301907 6.389450 0.000000 4.519956 3.659662 3.182913 3.649638 3.262645 0.000000 4.009920 2.385893 2.334600 4.152874 2.384271 1.394859 0.000000 2.713151 1.365601 3.181539 3.671330 3.259828 2.415927 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5.657942 6.944781 0.989475 6.893575 3.939571 4.714133 4.430804 2.536037 1.976015 3.237326 4.950357 6.189770 8.396979 2.366150 5.637284 4.681928 5.702548 5.665605 0.000000 7.053425 4.042183 2.130361 8.213045 2.746898 5.256427 4.092667 4.593075 6.518806 6.851952 6.009335 5.495049 2.727843 1.103024 7.423849 5.256242 6.594139 5.163401 4.896733 8.781699 0.000000 7.089012 4.250931 2.055334 8.322769 3.785331 5.601088 4.449814 4.814193 6.767498 7.015525 6.148780 5.922034 3.307719 1.098767 7.673624 6.000437 6.964308 5.364110 5.009026 8.913387 1.816329 0.000000 7.635726 4.838731 2.134650 8.284990 2.666174 4.969504 4.124046 4.986733 6.311616 6.908523 6.331981 4.849087 2.723195 1.103208 7.067677 4.761383 5.875237 4.198081 5.770141 8.712806 1.797690 1.818421 0.000000 0.9545092 0.4192381 0.3026742 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28761 LenC2= 5164 LenP2D= 17320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.69D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1108.11204459230 -1108.06699961009 0.045044982215 -1108.28794485212 -0.220945242031 -1108.13536866787 0.152576184249 -1108.38327702378 -0.247908355906 -1108.40894478188 -0.025667758106 -1108.41079737489 -0.001852593010 -1108.41104185684 -0.000244481944 -1108.41105918177 -0.000017324936 -1108.41106358399 -0.000004402217 -1108.41113063797 -0.000067053977 -1108.41113081931 -0.000000181345 -1108.41113074071 0.000000078600 -1108.41113089113 -0.000000150415 -1108.41113090694 -0.000000015809 -1108.41113090757 -0.000000000633 -1108.41113090757 -0.000000000002 -1108.41113090757 0.000000000006 -1108.41113091 18 1.105256023907e+03 -4.626850009183e+03 1.405427442442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10137648e-02 -1.05371947e+00 -7.63356527e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.026867011 0.033163533 -0.001430079 0.022672779 0.004633936 0.001806704 -0.013313833 -0.003169963 -0.019774491 -0.025716332 0.017990098 -0.001928652 0.018513989 0.000989096 0.021053525 -0.003561643 -0.014011401 -0.000375556 -0.007170455 0.000215025 -0.004985407 -0.001306705 -0.003975558 0.000034513 0.006452253 -0.001030401 0.000936994 0.009024870 -0.007355412 0.000579381 0.001644623 -0.025657976 -0.000284578 0.003277361 -0.006026528 0.000452003 -0.002019952 0.004757881 0.002451346 0.021851871 0.004363834 -0.002601367 -0.001693897 -0.006150621 -0.000286829 0.006666366 -0.000357849 0.003932211 -0.003108921 -0.003528644 -0.000528744 0.007379236 -0.000254579 -0.003024804 -0.011612658 0.018169921 -0.000384606 -0.006413734 -0.013374857 -0.001064515 0.003365463 0.003523368 0.005695070 -0.003024366 -0.000345766 -0.006102196 0.004960696 -0.002567135 0.005830076 0.033163533 0.010414888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.42838599152 -1108.42853668136 -0.000150689839 -1108.42853374669 0.000002934672 -1108.42853855025 -0.000004803561 -1108.42852057154 0.000017978706 -1108.42851861291 0.000001958633 -1108.42852106022 -0.000002447311 -1108.42852103541 0.000000024806 -1108.42852108606 -0.000000050649 -1108.42852108697 -0.000000000909 -1108.42852108703 -0.000000000062 -1108.42852108704 -0.000000000009 -1108.42852109 12 1.104204701685e+03 -4.590028054249e+03 1.387862996706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -100.725512 -18.816662 -18.805235 -18.802611 -18.757500 -10.029268 -9.997945 -9.997684 -9.973377 -9.946171 -9.942389 -9.931498 -9.922042 -9.895797 -9.204136 -7.029932 -7.016334 -7.015641 -1.006077 -0.998016 -0.990402 -0.925604 -0.818834 -0.785390 -0.712175 -0.705960 -0.658514 -0.630041 -0.601103 -0.568814 -0.529885 -0.505082 -0.482879 -0.475909 -0.456698 -0.418694 -0.410074 -0.406272 -0.397664 -0.386402 -0.372104 -0.367164 -0.365254 -0.353049 -0.343977 -0.337987 -0.328592 -0.320075 -0.305380 -0.297279 -0.291552 -0.276273 -0.251255 -0.229843 -0.215189 -0.209246 -0.074481 -0.045656 -0.039353 -0.014647 0.016711 0.046147 0.052676 0.091930 0.093529 0.098166 0.105735 0.139128 0.150933 0.162220 0.168014 0.169302 0.175067 0.176537 0.193072 0.220844 0.225018 0.228508 0.242749 0.247380 0.263338 0.267900 0.272160 0.277276 0.288137 0.298594 0.319682 0.333210 0.347524 0.351128 0.363677 0.365744 0.384669 0.387731 0.397253 0.401969 0.405526 0.425133 0.433977 0.455196 0.460612 0.471317 0.495522 0.516194 0.536789 0.547634 0.563046 0.578760 0.624640 0.631200 0.660264 0.673142 0.686715 0.705811 0.712567 0.725179 0.733295 0.750646 0.778480 0.786031 0.827039 0.833910 0.852104 0.866444 0.874746 0.889100 0.922615 0.940840 0.967310 0.992588 1.032867 1.044869 1.047752 1.080121 1.084146 1.098285 1.122383 1.128692 1.134671 1.173574 1.203361 1.241453 1.314124 1.328739 1.667118 1.686667 1.721604 1.741104 5.860514 5.893585 5.909519 8.825396 22.234593 22.499851 22.505545 22.567243 22.574333 22.629013 22.672293 22.674911 22.781598 41.488314 41.500635 41.516227 41.558689 217.731413 137.016927 29.116623 29.116287 29.115794 29.116939 15.956033 15.956121 15.955678 15.954138 15.958527 15.955837 15.952761 15.953609 15.955388 21.398692 20.479720 20.497321 20.498807 2.474065 2.575854 2.574566 2.820249 2.139075 2.138960 1.900385 1.776110 1.738110 1.679721 1.733335 1.717120 1.836869 1.758294 1.708440 1.720544 1.546624 1.378801 1.893843 1.669184 1.520146 1.608587 1.197237 1.758854 1.422236 1.665539 1.405330 1.639605 2.201624 1.993120 2.213645 2.243923 2.450098 1.674053 2.343563 2.331101 1.831195 1.867142 2.046257 1.765005 2.624403 2.129915 1.515349 1.839171 2.035369 1.807725 1.445776 1.673772 1.163433 2.003959 2.002510 1.926997 1.304616 1.029963 1.740533 1.238716 1.833010 1.408034 1.303164 1.887874 1.569552 1.462734 1.269517 1.617876 1.493852 1.640442 1.185041 2.249950 1.631654 2.069201 1.989415 1.588922 1.799697 2.373243 2.008453 2.252269 2.273648 1.827437 2.120011 1.710805 1.745931 2.325389 2.225463 1.880617 2.065205 2.840271 2.685919 1.796602 2.961213 2.774685 3.048969 2.788749 2.744363 2.703157 2.527237 2.372294 2.682061 2.644280 2.518393 2.701307 2.643827 2.587017 3.016881 2.874888 2.727693 2.686080 2.915103 2.633220 2.996179 2.845982 2.936854 2.960680 2.669200 2.818815 2.614894 2.804916 2.692136 2.869998 2.763199 2.948020 2.947882 3.278413 3.189632 3.107972 2.781102 2.858346 5.076733 5.057941 5.321877 5.141382 16.514999 16.576854 16.512651 34.880134 57.409452 57.406038 57.391453 57.408749 57.403455 57.396746 57.396481 57.393330 57.385641 105.846690 105.850263 105.845518 105.840710 561.968830 1.104204701685D+03 PT1717.300S Thu Sep 7 06:39:08 2017 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 O O O O C C C C C C C C C H H H H H H H H H 0.028292 -0.395927 -0.220987 -0.406470 -0.213894 0.490852 0.142490 0.318891 -0.762710 0.563237 -0.697425 -0.839900 0.099931 -0.516598 0.235175 0.255913 0.231982 0.244715 0.355003 0.366777 0.247915 0.236559 0.236179 0.00000 -10.02927 -9.99795 -9.99768 -9.97338 -9.94617 -9.94239 -9.93150 -9.92204 -9.89580 -9.20414 -7.02993 -7.01633 -7.01564 -1.00608 -0.99802 -0.99040 -0.92560 -0.81883 -0.78539 -0.71217 -0.70596 -0.65851 -0.63004 -0.60110 -0.56881 -0.52988 -0.50508 -0.48288 -0.47591 -0.45670 -0.41869 -0.41007 -0.40627 -0.39766 -0.38640 -0.37210 -0.36716 -0.36525 -0.35305 -0.34398 -0.33799 -0.32859 -0.32007 -0.30538 -0.29728 -0.29155 -0.27627 -0.25125 -0.22984 -0.21519 -0.20925 -0.07448 -0.04566 -0.03935 -0.01465 0.01671 0.04615 0.05268 0.09193 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0.19582 -0.11301 -0.10284 -0.15324 -0.09217 -0.04763 -0.21695 -0.14885 0.03094 0.13863 -0.19698 0.02278 0.03451 -0.05337 -0.19588 0.25245 -0.02897 -0.18332 0.17485 -0.09851 0.12284 0.04523 -0.12079 -0.04481 -0.05230 -0.04357 0.14498 0.21198 -0.13139 -0.21431 -0.24051 0.01185 0.15175 0.37924 -0.02986 -0.04516 -0.26913 -0.01986 -1.39857 0.23815 -0.05097 0.01819 0.39394 -0.01956 -0.44391 -0.14350 -0.34716 1.03784 -0.66073 1.42918 0.55432 0.54310 0.67158 0.02275 -0.50348 -0.23318 0.18314 -0.35860 -0.48788 -0.04019 -0.05958 0.44286 0.22364 0.07510 0.13505 -0.00391 -0.00384 -0.00178 -0.01073 -0.00273 0.06029 -0.17074 0.01321 0.01637 -0.01115 -0.01178 -0.01283 0.00071 -0.01009 0.05618 0.00653 -0.00076 -0.00217 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97490 1.00981 1.09104 0.92931 1.79572 1.78843 1.80300 0.22775 0.22832 0.22774 0.83449 0.74211 0.92197 0.81977 0.67904 0.97541 1.13231 0.85941 0.95115 0.89747 1.17756 0.97642 1.30129 0.38340 0.20650 0.51020 1.13243 0.85924 0.95607 0.89204 1.04113 1.19510 1.17212 0.23812 0.37910 0.37516 1.13231 0.85942 0.95118 0.89468 1.03109 1.11307 1.31045 0.28831 0.30756 0.52049 1.13253 0.85915 0.97425 0.86975 1.21664 1.07830 1.07959 0.35146 0.36266 0.32416 1.17444 0.81387 0.75954 0.40468 0.91375 0.90699 0.73969 -0.13934 -0.22946 0.18545 1.17422 0.81391 0.74154 0.48013 0.87384 0.90300 0.86737 -0.03756 -0.11482 0.24504 1.17442 0.81384 0.77152 0.30111 0.91096 0.81426 0.81030 -0.08696 -0.02870 0.18454 1.17427 0.81410 0.73954 0.55441 0.90764 0.90407 0.84127 0.22650 0.21726 0.29098 1.17443 0.81395 0.77635 0.26187 0.77314 0.95086 0.81365 -0.00109 -0.19614 0.17704 1.17430 0.81399 0.72281 0.75375 0.86241 0.80314 0.92456 0.12334 0.09526 0.29441 1.17417 0.81429 0.72256 0.74031 0.92494 0.87367 0.94113 0.21065 0.17523 0.24062 1.17459 0.81381 0.79856 0.29686 0.91047 0.76224 0.77695 0.07969 0.13733 0.10511 1.17437 0.81434 0.75240 0.66911 0.68326 0.96542 0.98130 0.06027 0.19267 0.20582 0.51266 0.25287 0.50343 0.22353 0.51333 0.26638 0.50685 0.25739 0.47293 0.16898 0.48191 0.14999 0.50981 0.24668 0.51320 0.25288 0.50985 0.25161 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 O O O O C C C C C C C C C H H H H H H H H H -0.016664 -0.395699 -0.240510 -0.408558 -0.248490 0.470384 0.053332 0.334708 -0.670043 0.455952 -0.567959 -0.817573 0.144385 -0.498956 0.234465 0.273033 0.220287 0.235753 0.358093 0.368096 0.243511 0.233918 0.238535 0.00000 -2.97833707e-01 -6.84831719e-01 -3.98976172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7570 -1.7407 -1.0141 2.1521 -81.5851 -74.9259 -92.4323 12.1755 -6.4038 0.8925 1.3960 8.0552 -9.4512 12.1755 -6.4038 0.8925 68.9183 -22.1813 25.0005 -11.4890 -24.1198 -13.1176 12.1948 -3.1495 6.7775 2.2035 -2604.5381 -1204.5243 -202.5713 344.9184 -106.8849 116.5293 80.3544 -11.6948 90.3364 -596.1916 -518.2625 -260.0417 36.3022 -4.9765 38.7321 0 -1108.4285211 9.719E-9 5.259E-5 1.0379085,5.9888449,-7.0267533,9.0521701,-4.7610796,0.6635789 C01 [X(C9H9Cl1O4)] -0.2978337 -0.6848317 -0.3989762 @ -0.000017188 0.000045811 -0.000004497 0.000012761 0.000072853 -0.000036083 0.000102391 -0.000026516 0.000019249 -0.000071953 -0.000027624 0.000024485 -0.000070822 0.000086323 -0.000122373 -0.000000692 -0.000029106 0.000043078 0.000050354 0.000023169 -0.000028958 -0.000082778 -0.000038793 0.000039561 -0.000049974 0.000006650 0.000000401 0.000121732 0.000060592 -0.000000687 0.000174741 -0.000145455 0.000007458 -0.000034856 -0.000029455 0.000016019 -0.000059174 -0.000026309 0.000141792 -0.000079357 0.000021216 -0.000050776 0.000009456 0.000018520 -0.000010347 -0.000040707 0.000003001 -0.000029938 0.000013697 0.000018152 -0.000018192 -0.000038190 -0.000009079 -0.000000657 -0.000016624 -0.000019707 0.000008492 0.000032644 0.000015150 -0.000012773 0.000004917 -0.000017746 -0.000013535 0.000029439 -0.000016899 0.000033071 0.000010184 0.000015252 -0.000004790 207.54689999999994 AuxInfo=1/0/N:12,14,9,6,10,7,11,8,13,1,4,2,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClOOOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s4s9;s1s8s10;s6;s3s5s7;s3;s9;s12;s12;s12;s2;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000169999 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.54689999999994 0 1 AuxInfo=1/0/N:12,14,9,6,10,7,11,8,13,1,4,2,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClOOOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s4s9;s1s8s10;s6;s3s5s7;s3;s9;s12;s12;s12;s2;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30914.inp" -scrdir="/scratch/" chk=000169999-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 000169999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000059 0.024889 0.007652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.311577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.5318611283 166 384 166 56 56 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 0 207.54689999999994 AuxInfo=1/0/N:12,14,9,6,10,7,11,8,13,1,4,2,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClOOOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s4s9;s1s8s10;s6;s3s5s7;s3;s9;s12;s12;s12;s2;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031255 0.000000 5.509363 2.779985 0.000000 2.997303 4.839818 6.392924 0.000000 6.365808 3.929652 2.323765 6.551926 0.000000 4.651413 3.725634 3.582603 3.758182 3.060044 0.000000 4.126479 2.426713 2.395480 4.245101 2.449201 1.427822 0.000000 2.792383 1.388469 2.936991 3.710344 3.609204 2.462944 1.425245 0.000000 4.120039 4.210038 4.743308 2.473105 4.431502 1.411980 2.453304 2.822752 0.000000 2.808479 3.728131 5.044413 1.394708 5.172966 2.464982 2.851382 2.458466 1.415894 0.000000 1.822311 2.440833 4.290906 2.399539 4.826061 2.829454 2.458298 1.416328 2.430865 1.406945 0.000000 6.168914 4.996423 4.098162 4.997158 2.958818 1.517999 2.571131 3.868004 2.524331 3.840527 4.346919 0.000000 5.327748 2.870819 1.392259 5.740660 1.257502 2.528693 1.495599 2.540680 3.820705 4.346936 3.834409 2.963956 0.000000 6.865777 3.961819 1.482304 7.861469 2.721025 4.857825 3.759012 4.348132 6.118394 6.501653 5.734474 5.069565 2.430907 0.000000 4.983695 5.306818 5.673387 2.727627 5.149190 2.170701 3.445104 3.919620 1.096870 2.175561 3.423995 2.708663 4.697232 6.995242 0.000000 6.641916 5.217913 4.255317 5.655241 2.531435 2.170817 2.908783 4.235020 3.242060 4.477334 4.856064 1.103210 2.968024 5.026511 3.454449 0.000000 6.623511 5.872216 5.150091 4.946196 4.036549 2.170800 3.479474 4.633405 2.602751 4.017803 4.830943 1.102727 4.051597 6.141954 2.316496 1.796258 0.000000 6.673956 5.217050 3.759575 5.708489 2.896813 2.181967 2.872211 4.226440 3.286577 4.517171 4.877069 1.105325 2.886198 4.578099 3.515195 1.766137 1.788226 0.000000 2.400211 0.996052 3.712075 4.756768 4.909387 4.424179 3.258089 1.963109 4.646316 3.870384 2.469309 5.798095 3.859597 4.846073 5.725226 6.065468 6.594853 6.077967 0.000000 3.986564 5.657942 6.944781 0.989475 6.893575 3.939571 4.714132 4.430804 2.536037 1.976015 3.237326 4.950357 6.189770 8.396979 2.366150 5.637284 4.681928 5.702547 5.665605 0.000000 7.053425 4.042182 2.130361 8.213045 2.746898 5.256427 4.092667 4.593075 6.518806 6.851952 6.009335 5.495049 2.727842 1.103024 7.423849 5.256242 6.594139 5.163401 4.896733 8.781699 0.000000 7.089012 4.250931 2.055334 8.322769 3.785331 5.601088 4.449814 4.814193 6.767498 7.015524 6.148780 5.922034 3.307719 1.098768 7.673624 6.000437 6.964308 5.364110 5.009025 8.913387 1.816329 0.000000 7.635726 4.838730 2.134650 8.284990 2.666174 4.969503 4.124046 4.986733 6.311617 6.908523 6.331981 4.849087 2.723195 1.103208 7.067677 4.761382 5.875237 4.198081 5.770141 8.712806 1.797689 1.818421 0.000000 C9H9ClO4 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 0 207.54689999999994 AuxInfo=1/0/N:12,14,9,6,10,7,11,8,13,1,4,2,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23ClOOOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s6;s2s7;s6;s4s9;s1s8s10;s6;s3s5s7;s3;s9;s12;s12;s12;s2;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9545093 0.4192381 0.3026742 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= 5671 NPrTT= 28761 LenC2= 5164 LenP2D= 17320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.69D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1108.14358089156 -1107.56897723329 0.574603658273 -1108.10939906041 -0.540421827121 -1108.41022111551 -0.300822055098 -1108.41296501579 -0.002743900282 -1108.42783610834 -0.014871092551 -1108.42838354734 -0.000547439005 -1108.42846118087 -0.000077633525 -1108.42848253061 -0.000021349743 -1108.42848710282 -0.000004572205 -1108.42848788203 -0.000000779216 -1108.42855172513 -0.000063843095 -1108.42855180274 -0.000000077608 -1108.42855172819 0.000000074548 -1108.42855187375 -0.000000145566 -1108.42855188649 -0.000000012740 -1108.42855188729 -0.000000000794 -1108.42855188732 -0.000000000030 -1108.42855188730 0.000000000011 -1108.42855189 19 1.104204556402e+03 -4.590027683978e+03 1.387862714560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 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= 8.56D-15 1.39D-09 XBig12= 3.57D+02 1.17D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 1.15D+02 2.13D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 5.47D-01 9.00D-02. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 5.28D-04 2.07D-03. 55 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 8.88D-08 2.64D-05. 14 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 8.26D-12 3.75D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 2.29D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.341 -0.066 142.112 -3.461 -0.398 63.077 315.414 -6.368 276.553 -21.469 5.922 108.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1000.500S Thu Sep 7 06:43:33 2017 -100.72553 -18.81666 -18.80524 -18.80262 -18.75750 -10.02927 -9.99794 -9.99769 -9.97338 -9.94617 -9.94239 -9.93150 -9.92204 -9.89580 -9.20415 -7.02994 -7.01635 -7.01565 -1.00608 -0.99801 -0.99041 -0.92561 -0.81884 -0.78539 -0.71218 -0.70596 -0.65852 -0.63004 -0.60110 -0.56882 -0.52989 -0.50508 -0.48288 -0.47591 -0.45670 -0.41870 -0.41008 -0.40628 -0.39767 -0.38640 -0.37211 -0.36716 -0.36525 -0.35305 -0.34398 -0.33799 -0.32859 -0.32007 -0.30538 -0.29728 -0.29157 -0.27627 -0.25126 -0.22984 -0.21519 -0.20924 -0.07448 -0.04566 -0.03935 -0.01465 0.01671 0.04614 0.05267 0.09193 0.09352 0.09816 0.10573 0.13913 0.15093 0.16222 0.16801 0.16931 0.17507 0.17653 0.19307 0.22084 0.22501 0.22849 0.24274 0.24738 0.26333 0.26789 0.27214 0.27730 0.28813 0.29859 0.31970 0.33320 0.34752 0.35107 0.36368 0.36574 0.38463 0.38773 0.39725 0.40196 0.40554 0.42510 0.43395 0.45520 0.46059 0.47131 0.49549 0.51620 0.53679 0.54763 0.56305 0.57876 0.62465 0.63120 0.66027 0.67314 0.68671 0.70581 0.71256 0.72518 0.73330 0.75064 0.77848 0.78605 0.82703 0.83390 0.85211 0.86644 0.87473 0.88910 0.92262 0.94086 0.96732 0.99259 1.03286 1.04487 1.04774 1.08011 1.08414 1.09826 1.12241 1.12870 1.13467 1.17356 1.20335 1.24143 1.31413 1.32874 1.66711 1.68665 1.72161 1.74106 5.86052 5.89358 5.90954 8.82540 22.23459 22.49985 22.50554 22.56724 22.57433 22.62901 22.67229 22.67491 22.78160 41.48832 41.50063 41.51622 41.55869 217.73140 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 O O O O C C C C C C C C C H H H H H H H H H -0.016694 -0.395671 -0.240506 -0.408554 -0.248457 0.470329 0.053441 0.334705 -0.670163 0.456045 -0.567935 -0.817583 0.144274 -0.498960 0.234457 0.273033 0.220298 0.235761 0.358105 0.368092 0.243521 0.233911 0.238550 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 Cl O O O O C C C C C C C C C -0.016694 -0.037567 -0.240506 -0.040462 -0.248457 0.470329 0.053441 0.334705 -0.435706 0.456045 -0.567935 -0.088489 0.144274 0.217022 0.00000 2.18461161e-01 6.46108911e-01 -5.01774156e-01 1.71340900e+02 -6.59359179e-02 1.42111614e+02 -3.46082619e+00 -3.98288665e-01 6.30772319e+01 -4.0226 -0.0022 -0.0004 0.0010 2.2972 6.5599 47.9719 63.8339 91.2244 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 47.9558 63.8310 91.2230 96.7374 106.2367 131.0559 178.1448 197.5831 218.7670 250.6546 279.1525 284.5670 304.5845 311.7033 341.8460 372.4881 389.2522 421.9997 464.3573 551.4208 568.2138 576.4333 592.5736 618.4106 661.3109 709.6478 767.2475 783.9443 817.1078 908.7869 983.1792 1009.1769 1045.5724 1048.5826 1066.6996 1109.9138 1148.6073 1172.1575 1186.2209 1235.5391 1255.8656 1339.1515 1384.7651 1407.6095 1418.9317 1424.1314 1451.9861 1457.1919 1461.6174 1471.3773 1494.2999 1586.5569 1612.2413 1616.8772 2992.7956 3002.9558 3076.5099 3098.8089 3104.0279 3125.0217 3149.7533 3470.1374 3583.9817 5.3403 5.6538 1.9621 4.4214 1.5455 1.1539 5.0102 5.4900 7.9283 5.5094 4.5914 4.1574 6.5691 4.6970 4.8537 1.2133 6.3550 3.6398 1.2894 6.6321 4.6339 4.6764 5.7271 5.6430 5.9837 5.1948 6.2701 6.1683 1.6539 7.5704 2.5717 7.2708 1.5590 2.1086 7.3871 1.2660 1.4801 1.8003 1.6069 1.5204 2.5471 8.6397 4.7808 1.2712 1.4248 2.8466 1.0511 1.0669 1.0528 1.3298 2.4374 7.3975 9.0986 6.6093 1.0373 1.0295 1.0963 1.1005 1.1044 1.0914 1.1046 1.0646 1.0662 0.0072 0.0136 0.0096 0.0244 0.0103 0.0117 0.0937 0.1263 0.2236 0.2039 0.2108 0.1984 0.3591 0.2689 0.3342 0.0992 0.5673 0.3819 0.1638 1.1881 0.8815 0.9155 1.1849 1.2715 1.5418 1.5414 2.1747 2.2335 0.6506 3.6838 1.4647 4.3628 1.0042 1.3660 4.9523 0.9189 1.1505 1.4574 1.3322 1.3675 2.3669 9.1287 5.4014 1.4840 1.6901 3.4016 1.3056 1.3347 1.3251 1.6963 3.2067 10.9710 13.9343 10.1803 5.4742 5.4701 6.1137 6.2263 6.2693 6.2796 6.4564 7.5533 8.0687 3.9929 0.7530 1.5041 1.2658 0.2435 0.5363 6.4958 1.4250 2.0116 3.4545 7.7187 5.0532 10.4133 13.0795 3.7009 109.2423 17.7261 35.7998 112.2996 10.1428 4.3898 9.6325 9.2811 5.7510 31.7455 14.3965 1.3653 11.1856 33.7491 11.5837 60.4642 14.5430 7.8077 146.2316 99.2694 0.4837 33.9799 416.8780 87.2073 56.1413 92.7018 61.3852 37.0779 19.7801 31.6977 25.6509 12.8344 36.9846 11.1181 83.9947 12.0446 14.2166 259.9128 174.9908 18.6955 39.5193 14.4739 14.4654 25.1450 12.5450 15.6832 60.8604 60.6169 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.01 0.07 -0.01 0.01 0.12 -0.02 0.17 -0.16 -0.01 0.00 -0.12 0.07 -0.22 0.27 -0.01 -0.01 -0.03 0.01 -0.01 0.03 0.01 0.00 0.06 -0.01 -0.01 -0.08 -0.01 0.00 -0.07 0.01 0.00 0.02 -0.04 -0.04 -0.05 0.02 -0.04 0.07 -0.02 0.14 -0.20 -0.02 -0.01 -0.14 -0.09 -0.09 -0.07 -0.07 -0.02 0.00 0.01 -0.05 -0.10 -0.02 0.00 0.12 -0.02 0.00 -0.17 0.06 -0.21 -0.31 -0.08 0.39 -0.47 -0.03 0.22 0.14 0.02 0.01 0.05 0.00 -0.03 -0.26 -0.12 0.05 -0.01 0.02 0.03 0.24 0.13 -0.06 0.17 0.00 -0.01 -0.12 0.00 -0.02 -0.14 0.00 -0.01 -0.14 0.00 0.00 -0.03 0.01 0.01 0.07 0.01 0.00 -0.02 -0.02 -0.03 -0.19 0.01 -0.01 0.00 -0.10 0.03 0.21 0.00 0.01 0.00 -0.06 -0.01 -0.22 -0.03 -0.03 -0.20 0.02 -0.07 -0.22 0.00 -0.02 -0.21 0.02 0.04 0.29 0.10 -0.10 0.21 -0.24 0.12 0.14 -0.15 0.05 0.45 -0.06 -0.03 -0.04 -0.04 0.05 0.05 0.04 0.03 -0.04 0.01 -0.02 0.03 -0.02 -0.02 0.00 0.02 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