Gaussian 09 GINC-KIMIK2025 CBGUSER 000271829 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.0010999999999 0 1 AuxInfo=1/0/N:9,13,12,6,10,8,11,5,7,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;s5;s3s5;s1s6;s6;s4s5;s2s7;s8s11;s10;s9;s9;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4015.inp" -scrdir="/scratch/" chk=000271829.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 11 12 13 13 13 8 11 7 21 10 6 7 10 8 9 11 12 14 15 16 13 12 17 18 19 20 1.7218 1.7059 1.3363 1.054 1.2325 1.4193 1.4231 1.4755 1.4016 1.4887 1.4235 1.4052 1.1023 1.0999 1.1054 1.4934 1.3817 1.0947 1.1035 1.1 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 6 6 7 5 5 8 3 3 5 1 1 6 6 6 6 14 14 15 4 4 5 2 2 7 8 8 11 10 10 10 18 18 19 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 7 10 10 8 9 9 5 11 11 6 12 12 14 15 16 15 16 16 5 13 13 7 12 12 11 17 17 18 19 20 19 20 20 113.2455 118.182 125.6296 116.1659 118.6314 123.7279 117.6157 124.4474 114.5793 120.9706 119.7752 117.2132 123.0115 111.2336 114.2096 111.4296 108.0164 106.1211 105.3447 119.4436 118.4902 121.9178 118.9685 120.959 120.0711 118.6315 120.4593 120.9034 110.7621 111.9136 112.0821 107.4875 106.8875 107.4467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 5 8 8 8 3 3 5 5 1 1 6 6 4 4 4 5 5 5 2 2 7 7 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 7 7 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 5 11 8 9 8 9 3 11 3 11 4 13 4 13 1 12 1 12 14 15 16 14 15 16 2 12 2 12 11 17 11 17 18 19 20 18 19 20 8 17 8 17 -4.1081 176.49 7.9819 -170.1535 -170.2189 11.6456 172.7832 -7.8511 -8.846 170.5196 -163.7887 20.7081 17.9782 -157.525 176.4283 -3.6534 -5.3218 174.5965 -108.3675 14.2148 133.4347 73.4795 -163.9382 -44.7183 2.0776 -177.491 -177.3472 3.0842 178.7139 -0.4212 -1.2063 179.6586 -6.461 -126.3882 112.818 169.0835 49.1563 -71.6375 -178.0617 1.0694 1.4982 -179.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25946 LenC2= 4787 LenP2D= 16002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.02D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00387 0.01215 0.01563 0.01801 0.01831 0.01996 0.02081 0.02086 0.02131 0.02206 0.02382 0.03230 0.07014 0.07131 0.07321 0.07465 0.12351 0.14398 0.15652 0.15696 0.15988 0.16008 0.16044 0.16098 0.18752 0.21257 0.22410 0.24578 0.24953 0.25016 0.25080 0.25506 0.26748 0.29300 0.32309 0.33041 0.33263 0.33308 0.33416 0.33532 0.33761 0.33909 0.34119 0.34332 0.34686 0.37747 0.39833 0.41012 0.42269 0.44726 0.45527 0.48580 0.63135 0.64284 0.77203 1.33979 RFO step: Lambda=-3.37520407D-08. 1 2 3 0.00226300 0.00000320 0.00000000 0.00000229 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.46502 3.40878 2.57006 1.99589 2.45349 2.74233 2.75774 2.80553 2.66241 2.86948 2.68924 2.67329 2.08946 2.07989 2.07859 2.86543 2.63274 2.06490 2.08013 2.08090 2.08832 1.85369 2.08932 2.18078 2.01280 2.04063 2.16080 2.08141 2.14460 2.05537 2.08319 2.11477 2.00602 2.16239 1.95343 1.95480 1.92274 1.88409 1.86474 1.88024 2.07880 2.00849 2.19524 2.08102 2.09018 2.11198 2.07760 2.10217 2.10334 1.87248 1.96797 1.94162 1.91364 1.88668 1.88003 -0.01633 3.13297 0.05041 -3.06262 -3.06470 0.10546 3.09668 -0.05274 -0.06892 3.06484 -3.05648 0.12603 0.11056 -2.99012 3.12407 -0.01732 -0.04473 3.09707 -1.34898 0.76976 2.86218 1.82181 -2.34263 -0.25022 0.00864 -3.12890 -3.12553 0.02013 3.12684 -0.00130 -0.01495 3.14010 -0.21459 -2.32327 1.84557 2.88753 0.77885 -1.33550 -3.12415 0.00398 0.01336 3.14149 -0.00004 0.00000 0.00000 0.00005 0.00010 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00008 -0.00010 0.00031 0.00016 0.00003 0.00006 -0.00012 -0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00006 -0.00002 -0.00007 -0.00004 0.00000 -0.00001 0.00006 -0.00004 -0.00013 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00008 -0.00003 0.00007 -0.00002 0.00016 -0.00009 -0.00004 -0.00015 0.00020 -0.00002 0.00004 -0.00002 0.00005 -0.00005 0.00000 -0.00004 -0.00015 0.00023 -0.00013 0.00013 -0.00003 0.00018 -0.00004 -0.00068 -0.00113 -0.00117 -0.00162 0.00043 0.00064 0.00087 0.00109 -0.00099 -0.00153 -0.00146 -0.00200 0.00030 0.00031 0.00072 0.00074 0.00360 0.00350 0.00341 0.00314 0.00303 0.00295 -0.00001 0.00000 -0.00022 -0.00020 0.00014 0.00008 0.00012 0.00006 0.00248 0.00277 0.00274 0.00301 0.00329 0.00327 -0.00016 -0.00010 -0.00018 -0.00012 -0.00006 0.00003 0.00000 0.00011 0.00010 0.00005 0.00004 -0.00003 0.00009 0.00006 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00011 0.00002 -0.00001 -0.00001 0.00012 -0.00009 -0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00002 -0.00001 -0.00003 -0.00011 0.00014 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00014 0.00020 -0.00005 0.00006 -0.00004 0.00009 0.00003 -0.00021 -0.00029 -0.00011 -0.00020 0.00012 0.00017 0.00003 0.00009 -0.00015 -0.00020 -0.00006 -0.00011 0.00011 0.00008 0.00019 0.00016 0.00065 0.00057 0.00060 0.00056 0.00049 0.00051 0.00014 0.00005 0.00009 0.00000 0.00006 -0.00012 0.00009 -0.00010 0.00056 0.00072 0.00074 0.00062 0.00078 0.00079 -0.00021 -0.00003 -0.00012 0.00006 -0.00011 -0.00005 -0.00009 0.00043 0.00026 0.00008 0.00010 -0.00015 0.00007 0.00003 0.00000 0.00002 -0.00007 0.00007 -0.00006 -0.00008 -0.00006 0.00001 0.00000 0.00008 -0.00008 -0.00007 0.00001 0.00001 -0.00002 0.00000 -0.00010 0.00012 -0.00001 0.00001 -0.00001 0.00020 -0.00015 -0.00004 -0.00010 -0.00003 0.00012 -0.00007 0.00018 -0.00010 -0.00007 -0.00026 0.00035 -0.00002 0.00002 0.00000 0.00008 -0.00005 -0.00003 -0.00006 -0.00029 0.00042 -0.00018 0.00019 -0.00007 0.00026 0.00000 -0.00089 -0.00142 -0.00128 -0.00182 0.00054 0.00081 0.00090 0.00117 -0.00114 -0.00173 -0.00152 -0.00211 0.00040 0.00039 0.00091 0.00090 0.00425 0.00407 0.00401 0.00371 0.00352 0.00346 0.00012 0.00005 -0.00013 -0.00020 0.00020 -0.00005 0.00021 -0.00003 0.00305 0.00349 0.00348 0.00363 0.00406 0.00406 -0.00038 -0.00013 -0.00031 -0.00006 3.46491 3.40873 2.56997 1.99632 2.45374 2.74241 2.75783 2.80539 2.66247 2.86951 2.68924 2.67331 2.08939 2.07996 2.07852 2.86536 2.63268 2.06492 2.08013 2.08098 2.08825 1.85362 2.08934 2.18079 2.01279 2.04063 2.16070 2.08152 2.14459 2.05539 2.08318 2.11497 2.00587 2.16235 1.95334 1.95477 1.92286 1.88402 1.86492 1.88015 2.07874 2.00822 2.19559 2.08100 2.09021 2.11198 2.07768 2.10212 2.10331 1.87242 1.96768 1.94204 1.91347 1.88687 1.87996 -0.01607 3.13297 0.04952 -3.06404 -3.06599 0.10363 3.09722 -0.05193 -0.06802 3.06601 -3.05762 0.12430 0.10904 -2.99223 3.12447 -0.01693 -0.04382 3.09796 -1.34473 0.77383 2.86618 1.82551 -2.33911 -0.24676 0.00876 -3.12884 -3.12566 0.01992 3.12703 -0.00135 -0.01474 3.14006 -0.21154 -2.31978 1.84905 2.89116 0.78292 -1.33144 -3.12453 0.00384 0.01305 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.009572 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.750128e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 11 12 13 13 13 8 11 7 21 10 6 7 10 8 9 11 12 14 15 16 13 12 17 18 19 20 1.8336 1.8038 1.36 1.0562 1.2983 1.4512 1.4593 1.4846 1.4089 1.5185 1.4231 1.4146 1.1057 1.1006 1.0999 1.5163 1.3932 1.0927 1.1008 1.1012 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 6 6 7 5 5 8 3 3 5 1 1 6 6 6 6 14 14 15 4 4 5 2 2 7 8 8 11 10 10 10 18 18 19 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 7 10 10 8 9 9 5 11 11 6 12 12 14 15 16 15 16 16 5 13 13 7 12 12 11 17 17 18 19 20 19 20 20 106.2085 119.7094 124.9496 115.3252 116.9197 123.8047 119.2558 122.8765 117.7642 119.3579 121.1677 114.9366 123.8957 111.9235 112.002 110.1647 107.9503 106.8415 107.7299 119.1065 115.0777 125.7782 119.2336 119.7587 121.0073 119.0376 120.4452 120.5126 107.285 112.7563 111.2465 109.6437 108.0987 107.718 -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 21 21 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 5 8 8 8 3 3 5 5 1 1 6 6 4 4 4 5 5 5 2 2 7 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 7 7 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 5 11 8 9 8 9 3 11 3 11 4 13 4 13 1 12 1 12 14 15 16 14 15 16 2 12 2 12 11 17 11 17 18 19 20 18 19 20 8 17 8 -0.9356 179.5061 2.8882 -175.475 -175.5946 6.0422 177.4268 -3.0217 -3.949 175.6025 -175.1234 7.2211 6.3344 -171.3211 178.9958 -0.9923 -2.5631 177.4488 -77.291 44.1042 163.9907 104.3818 -134.2229 -14.3365 0.4948 -179.2725 -179.0796 1.1531 179.1545 -0.0745 -0.8567 179.9143 -12.2951 -133.1134 105.7434 165.4433 44.625 -76.5182 -179.0006 0.2278 0.7655 -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 0 211.0010999999999 AuxInfo=1/0/N:9,13,12,6,10,8,11,5,7,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;s5;s3s5;s1s6;s6;s4s5;s2s7;s8s11;s10;s9;s9;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356655 0.000000 5.819049 2.819636 0.000000 6.332783 5.213069 2.508503 0.000000 4.015716 4.030826 2.441800 2.341822 0.000000 2.706621 4.536465 3.692341 3.649418 1.419309 0.000000 4.489958 2.699748 1.336276 2.741156 1.423147 2.438783 0.000000 1.721813 3.983415 4.099531 4.765932 2.425938 1.401556 2.768522 0.000000 2.954784 6.016892 4.985826 4.298109 2.564610 1.488735 3.831740 2.472869 0.000000 5.273258 5.143143 2.844517 1.232477 1.475544 2.575199 2.460607 3.816385 3.115565 0.000000 3.959498 1.705879 2.322602 4.164462 2.477246 2.831209 1.423513 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49.5394 40.6048 -5.6765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0010999999999 AuxInfo=1/0/N:9,13,12,6,10,8,11,5,7,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;s5;s3s5;s1s6;s6;s4s5;s2s7;s8s11;s10;s9;s9;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496783 0.000000 5.999606 2.960893 0.000000 6.545619 5.292059 2.433202 0.000000 4.157504 4.149292 2.476697 2.401042 0.000000 2.832148 4.680842 3.778546 3.752091 1.451181 0.000000 4.643259 2.790407 1.360018 2.749956 1.459332 2.516882 0.000000 1.833609 4.087377 4.171742 4.835755 2.437659 1.408884 2.813028 0.000000 3.110214 6.195500 5.091042 4.438011 2.619854 1.518465 3.937386 2.526207 0.000000 5.433715 5.268296 2.840962 1.298329 1.484624 2.603540 2.487423 3.840306 3.149504 0.000000 4.062068 1.803847 2.382855 4.172827 2.488200 2.877051 1.423087 2.419799 4.392486 3.801842 0.000000 2.747835 2.773007 3.666723 5.035078 2.857405 2.491822 2.451290 1.414645 3.858103 4.335670 1.393184 0.000000 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0.000000 5.893932 7.195214 4.930837 3.031080 3.112569 3.391287 4.432553 4.785656 2.885034 2.175990 5.572056 5.727685 1.105093 2.991497 2.119624 3.831312 6.775635 1.785688 1.781702 0.000000 6.434624 4.014808 1.056179 1.466505 2.456185 3.897343 1.940895 4.611407 4.990561 2.226586 3.246608 4.391709 3.648312 5.318667 4.974580 5.921955 5.363196 3.840596 4.319395 4.263165 0.000000 0.6012689 0.5807084 0.2969933 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25946 LenC2= 4761 LenP2D= 15866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.19D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1417.24023096355 -1417.27270139959 -0.032470436045 -1417.44525339594 -0.172551996352 -1417.43039235701 0.014861038932 -1417.49732749865 -0.066935141643 -1417.50222177906 -0.004894280401 -1417.50245241783 -0.000230638779 -1417.50250951354 -0.000057095710 -1417.50251233785 -0.000002824310 -1417.50248641596 0.000025921890 -1417.50248606333 0.000000352631 -1417.50248656316 -0.000000499823 -1417.50248677807 -0.000000214911 -1417.50248681023 -0.000000032161 -1417.50248681117 -0.000000000945 -1417.50248681132 -0.000000000149 -1417.50248681132 -0.000000000002 -1417.50248681133 -0.000000000011 -1417.50248681 18 1.413462963466e+03 -5.304823865263e+03 1.495234848670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.64748256e-01 -1.23458177e+00 4.51080359e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.024252189 -0.042940535 0.004854331 0.027957891 0.038968445 -0.007999876 -0.031989176 0.036594089 -0.006608020 -0.031424345 0.066963081 -0.021806216 0.002198977 -0.002704013 -0.002514784 0.002614604 -0.003502266 0.003090209 0.010750667 -0.003656354 -0.000290836 -0.014137898 0.029906278 -0.004938649 -0.011956651 -0.017853875 -0.002744536 0.024708671 -0.048620453 0.013328645 -0.024129834 -0.026409937 0.005485910 0.006246537 -0.004736368 0.002244951 -0.017668133 -0.009679134 0.009451100 -0.001201758 -0.002567258 0.002654173 0.006533534 -0.000539724 0.000181131 0.003315790 0.001039626 0.001111335 -0.000900435 0.000312633 -0.000297598 0.002349943 0.003785353 -0.002342184 0.003507677 -0.002975018 0.001078985 -0.002864283 0.002784484 0.002278969 0.021836031 -0.014169053 0.003782960 0.066963081 0.018167530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1417.52592734986 -1417.52600052407 -0.000073174204 -1417.52599538931 0.000005134759 -1417.52600114731 -0.000005758002 -1417.52611423186 -0.000113084548 -1417.52611431510 -0.000000083240 -1417.52611423478 0.000000080316 -1417.52611452033 -0.000000285548 -1417.52611454521 -0.000000024881 -1417.52611454589 -0.000000000678 -1417.52611454594 -0.000000000049 -1417.52611454595 -0.000000000017 -1417.52611454593 0.000000000019 -1417.52611455 13 1.412601981300e+03 -5.260341641320e+03 1.473393269316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -100.719568 -100.713395 -18.792364 -18.790618 -10.026356 -10.006873 -9.984911 -9.983021 -9.965302 -9.957512 -9.950476 -9.922906 -9.918199 -9.198592 -9.192180 -7.024371 -7.018459 -7.010562 -7.010322 -7.004177 -7.003338 -1.003262 -0.965946 -0.839209 -0.802739 -0.773681 -0.727559 -0.705103 -0.688399 -0.647155 -0.610396 -0.553104 -0.535354 -0.492647 -0.474544 -0.462580 -0.433235 -0.428948 -0.404829 -0.400001 -0.396761 -0.389962 -0.385711 -0.380608 -0.372244 -0.345833 -0.343161 -0.335247 -0.323894 -0.306919 -0.285456 -0.280452 -0.273713 -0.248389 -0.239085 -0.213247 -0.124152 -0.056645 -0.047290 -0.037901 -0.008990 0.056457 0.067184 0.095076 0.102466 0.103108 0.117171 0.127731 0.138278 0.146300 0.168413 0.175214 0.184693 0.192791 0.206005 0.218838 0.219513 0.237148 0.255008 0.259744 0.272476 0.283548 0.292660 0.304142 0.309247 0.316337 0.331643 0.347913 0.354272 0.367925 0.374932 0.377095 0.391233 0.396027 0.409230 0.418214 0.427270 0.454175 0.460301 0.476010 0.497603 0.509130 0.534000 0.537632 0.557445 0.586972 0.607993 0.634317 0.648849 0.664211 0.685781 0.695000 0.707061 0.718990 0.753104 0.759811 0.774359 0.811167 0.837196 0.841122 0.908391 0.936159 0.940915 0.976856 0.994706 1.015763 1.022070 1.042692 1.063935 1.081363 1.110109 1.124993 1.157588 1.163687 1.179565 1.190094 1.210220 1.324930 1.391969 1.640760 1.752772 5.863353 5.872787 5.893764 5.901964 5.906812 5.922553 8.787231 8.861077 22.229950 22.484451 22.523757 22.572605 22.582919 22.624484 22.651085 22.668615 22.760322 41.511318 41.534684 217.684456 217.773972 137.016844 137.016900 29.115202 29.116573 15.957161 15.955407 15.955287 15.954627 15.955691 15.954602 15.953569 15.954222 15.955075 21.398130 21.398427 20.479184 20.478710 20.497524 20.497408 20.497884 20.498620 2.424029 2.700990 1.842987 2.531576 2.273161 1.997003 1.876131 1.713886 1.863714 1.546785 1.916964 1.693735 1.643005 1.458059 1.765223 1.007957 1.638035 1.891406 1.094932 1.822543 1.176682 1.526157 1.347523 1.988360 1.514434 1.449887 1.633895 2.212087 2.060019 2.401829 1.988927 2.442096 1.782788 2.535367 1.931773 1.869712 1.800617 2.695985 1.796031 2.768299 1.128228 1.816667 1.859176 1.137628 1.140347 1.436795 1.634784 1.433513 1.388656 1.587965 1.555120 1.732474 1.481241 1.664036 1.158216 1.293192 1.593562 1.246682 1.327182 1.628730 1.531985 1.454643 1.550379 2.299447 2.434334 1.960673 2.063914 1.568924 1.970660 1.944087 1.724715 2.463506 2.358746 2.189837 2.178701 2.150426 1.888924 2.175916 2.075368 2.342621 2.419889 2.035234 2.487603 2.540899 2.797716 2.532064 2.755445 2.806029 3.137739 2.975338 3.027716 2.842428 2.687830 2.749632 2.501568 2.346623 2.834872 2.528390 2.980633 2.951238 2.961957 2.761702 2.998905 2.975581 2.838351 2.677237 2.907176 2.970808 2.974954 2.831783 3.029534 2.961974 2.942884 3.137759 2.699867 3.393848 3.246020 2.757079 5.280728 5.119733 16.518063 16.516270 16.561231 16.564381 16.543885 16.513172 34.846691 34.903045 57.412736 57.412501 57.408375 57.402857 57.395077 57.396779 57.388586 57.394321 57.384498 105.844496 105.845623 561.907042 562.006451 1.412601981300D+03 PT2286.200S 2018-03-15T10:32:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O C C C C C C C C C H H H H H H H H 0.007348 0.055916 -0.386870 -0.283687 0.054623 0.466004 0.251851 -0.371457 -0.807549 0.213938 -0.364221 -0.217533 -0.776566 0.252326 0.209665 0.258780 0.278494 0.264414 0.249389 0.234347 0.410788 0.00000 -10.00687 -9.98491 -9.98302 -9.96530 -9.95751 -9.95048 -9.92291 -9.91820 -9.19859 -9.19218 -7.02437 -7.01846 -7.01056 -7.01032 -7.00418 -7.00334 -1.00326 -0.96595 -0.83921 -0.80274 -0.77368 -0.72756 -0.70510 -0.68840 -0.64716 -0.61040 -0.55310 -0.53535 -0.49265 -0.47454 -0.46258 -0.43323 -0.42895 -0.40483 -0.40000 -0.39676 -0.38996 -0.38571 -0.38061 -0.37224 -0.34583 -0.34316 -0.33525 -0.32389 -0.30692 -0.28546 -0.28045 -0.27371 -0.24839 -0.23908 -0.21325 -0.12415 -0.05664 -0.04729 -0.03790 -0.00899 0.05646 0.06718 0.09508 0.10247 0.10311 0.11717 0.12773 0.13828 0.14630 0.16841 0.17521 0.18469 0.19279 0.20601 0.21884 0.21951 0.23715 0.25501 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-0.72841 -2.72265 -0.06840 -0.89101 -0.14649 1.11900 2.28288 -0.13000 -0.34702 0.28574 -0.89691 -0.73826 0.07691 0.04168 0.05858 0.00175 0.00143 0.00349 0.03288 0.12408 -0.05271 -0.13439 0.05422 -0.02763 0.00411 0.05154 -0.05047 0.00758 -0.00509 -0.02805 -0.00232 0.06314 -0.02237 -0.05137 -0.02587 0.01012 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97479 1.00992 1.08898 0.93146 1.79732 1.78755 1.80257 0.22773 0.22851 0.22776 0.85421 0.72948 0.91632 0.85402 0.67582 0.97652 0.74384 1.22401 0.97482 1.00992 1.09437 0.91968 1.79635 1.78930 1.80158 0.22762 0.22819 0.22778 0.84447 0.75416 0.90446 0.80987 0.68963 0.95010 1.13232 0.85937 0.95141 0.89674 1.15094 1.08070 1.21896 0.28260 0.30456 0.48201 1.13247 0.85925 0.96131 0.90306 1.27439 1.05930 1.05360 0.45308 0.22872 0.40681 1.17427 0.81397 0.73834 0.50683 0.87804 0.89066 0.85351 0.00529 -0.18542 0.26081 1.17441 0.81384 0.75434 0.40955 0.89889 0.90225 0.76526 -0.19493 -0.18502 0.19034 1.17444 0.81385 0.77356 0.30612 0.91819 0.82323 0.78610 -0.06775 0.04745 0.16805 1.17444 0.81388 0.73660 0.73502 0.90087 0.77972 0.86694 0.01380 0.06599 0.26109 1.17416 0.81428 0.72125 0.74605 0.93415 0.88332 0.92517 0.21362 0.17133 0.22283 1.17467 0.81376 0.79233 0.36171 0.91166 0.83950 0.68950 0.03977 0.01608 0.13944 1.17440 0.81394 0.73654 0.72355 0.87680 0.83769 0.85321 0.00344 0.03629 0.25111 1.17438 0.81399 0.75675 0.50722 0.95894 0.89277 0.76478 0.16451 -0.00881 0.19825 1.17419 0.81425 0.72775 0.72687 0.90342 0.92311 0.91679 0.19067 0.18459 0.19849 0.50730 0.25354 0.51151 0.25834 0.50682 0.22833 0.50631 0.20636 0.50450 0.22493 0.50721 0.25344 0.50403 0.25335 0.43325 0.17691 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O C C C C C C C C C H H H H H H H H -0.050790 0.009856 -0.359625 -0.331989 0.063689 0.471070 0.256753 -0.348347 -0.806157 0.221568 -0.306974 -0.222784 -0.760127 0.239153 0.230152 0.264845 0.287330 0.270568 0.239353 0.242623 0.389834 0.00000 -7.63479344e-01 -1.51447239e+00 4.10299709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9406 -3.8494 1.0429 4.4352 -86.8452 -98.8102 -89.7408 6.2030 -2.0004 0.2920 4.9535 -7.0115 2.0579 6.2030 -2.0004 0.2920 -91.0432 -45.4400 -0.3422 -43.1875 -22.7969 1.2092 -38.4834 -8.4650 3.1257 3.5346 -2104.0985 -2065.3979 -204.5750 53.3428 136.7442 3.3717 148.4314 157.3005 141.8052 -726.5835 -392.3014 -374.8753 46.7981 56.2376 2.4465 0 -1417.5261145 4.71E-9 2.845E-5 3.6828192,-5.2128418,1.5300226,4.6118047,-1.4872453,0.2170611 C01 [X(C9H8Cl2O2)] -0.7634793 -1.5144724 0.4102997 @ -0.000015216 0.000043821 -0.000012616 -0.000008336 0.000005519 0.000006848 0.000033222 -0.000007264 -0.000007892 -0.000039169 0.000085729 -0.000014005 -0.000031120 0.000010724 -0.000006128 -0.000005936 0.000010615 0.000000530 0.000014642 0.000020237 0.000014808 0.000048327 -0.000037205 0.000001404 -0.000006296 -0.000015653 0.000003823 0.000077174 -0.000128689 0.000043312 -0.000011639 -0.000003078 -0.000000636 -0.000015169 0.000010776 -0.000001111 -0.000011475 0.000001729 -0.000056233 0.000007194 0.000003023 -0.000008686 0.000005074 -0.000001623 -0.000002020 0.000002058 0.000005204 -0.000006503 0.000002383 0.000009628 -0.000001774 -0.000001658 -0.000004045 0.000005342 0.000012588 -0.000004022 0.000010680 -0.000005024 -0.000005801 0.000020526 -0.000051624 0.000000376 0.000010332 211.0010999999999 AuxInfo=1/0/N:9,13,12,6,10,8,11,5,7,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;s5;s3s5;s1s6;s6;s4s5;s2s7;s8s11;s10;s9;s9;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271829 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0010999999999 0 1 AuxInfo=1/0/N:9,13,12,6,10,8,11,5,7,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;s5;s3s5;s1s6;s6;s4s5;s2s7;s8s11;s10;s9;s9;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4992.inp" -scrdir="/scratch/" chk=000271829-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 000271829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000038 0.031635 0.011416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600849e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.8202879484 162 368 162 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0010999999999 AuxInfo=1/0/N:9,13,12,6,10,8,11,5,7,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;s5;s3s5;s1s6;s6;s4s5;s2s7;s8s11;s10;s9;s9;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496784 0.000000 5.999606 2.960893 0.000000 6.545619 5.292059 2.433202 0.000000 4.157504 4.149292 2.476697 2.401042 0.000000 2.832148 4.680842 3.778545 3.752091 1.451181 0.000000 4.643259 2.790407 1.360018 2.749955 1.459332 2.516882 0.000000 1.833609 4.087377 4.171742 4.835754 2.437658 1.408884 2.813028 0.000000 3.110213 6.195500 5.091042 4.438011 2.619854 1.518466 3.937386 2.526207 0.000000 5.433715 5.268295 2.840961 1.298329 1.484624 2.603539 2.487423 3.840306 3.149505 0.000000 4.062067 1.803848 2.382855 4.172827 2.488199 2.877050 1.423087 2.419799 4.392486 3.801841 0.000000 2.747835 2.773008 3.666723 5.035078 2.857405 2.491822 2.451290 1.414644 3.858103 4.335669 1.393184 0.000000 5.874418 6.711569 4.346153 2.377759 2.671261 3.206338 3.928591 4.600390 3.008756 1.516323 5.140382 5.420840 0.000000 3.642963 6.731198 5.500758 4.627671 3.076090 2.186786 4.421198 3.170621 1.105693 3.346548 4.948026 4.458912 2.893010 0.000000 4.010091 6.694416 5.242361 4.221831 2.868079 2.183890 4.250933 3.341087 1.100632 3.000354 4.919741 4.573328 2.614858 1.784395 0.000000 2.501858 6.599157 5.905255 5.479142 3.497262 2.160354 4.659626 2.608832 1.099941 4.206539 4.836752 4.015087 4.079932 1.771202 1.777247 0.000000 2.834544 2.911113 4.544931 6.099988 3.949938 3.470317 3.443629 2.182144 4.707843 5.427904 2.163520 1.092700 6.493240 5.295863 5.476594 4.668480 0.000000 6.948649 7.327391 4.706688 2.408733 3.515329 4.248424 4.578271 5.619559 4.097422 2.121973 5.891955 6.332787 1.100757 3.878917 3.662302 5.162045 7.415905 0.000000 5.501380 6.959673 4.879123 3.202971 2.939115 3.102112 4.270207 4.435493 2.660519 2.191695 5.314627 5.391678 1.101163 2.164992 2.558360 3.688225 6.411569 1.799772 0.000000 5.893931 7.195214 4.930836 3.031080 3.112568 3.391287 4.432553 4.785656 2.885034 2.175990 5.572055 5.727684 1.105092 2.991496 2.119624 3.831313 6.775635 1.785688 1.781702 0.000000 6.434624 4.014808 1.056179 1.466504 2.456184 3.897342 1.940894 4.611406 4.990561 2.226585 3.246608 4.391708 3.648312 5.318666 4.974580 5.921955 5.363195 3.840595 4.319394 4.263164 0.000000 C9H8Cl2O2 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 0 211.0010999999999 AuxInfo=1/0/N:9,13,12,6,10,8,11,5,7,1,2,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;s5;s3s5;s1s6;s6;s4s5;s2s7;s8s11;s10;s9;s9;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6012689 0.5807084 0.2969933 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= 5253 NPrTT= 25946 LenC2= 4761 LenP2D= 15866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.19D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1417.28027442896 -1417.26359170945 0.016682719504 -1417.43689273311 -0.173301023653 -1417.41346400033 0.023428732775 -1417.51813635192 -0.104672351588 -1417.52505559751 -0.006919245593 -1417.52586239868 -0.000806801171 -1417.52601455496 -0.000152156282 -1417.52603541704 -0.000020862074 -1417.52603597072 -0.000000553684 -1417.52613647506 -0.000100504334 -1417.52613653879 -0.000000063739 -1417.52613644152 0.000000097276 -1417.52613680675 -0.000000365233 -1417.52613682395 -0.000000017198 -1417.52613682559 -0.000000001640 -1417.52613682578 -0.000000000189 -1417.52613682577 0.000000000012 -1417.52613682578 -0.000000000010 -1417.52613683 19 1.412601820719e+03 -5.260341447099e+03 1.473393201605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337956. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 4.46D+02 1.34D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 1.34D+02 1.75D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 6.73D-01 1.15D-01. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 1.14D-03 2.67D-03. 52 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 2.02D-07 3.69D-05. 11 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 2.88D-11 9.49D-07. 2 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 7.20D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.283 1.840 162.363 -0.629 0.915 55.666 321.606 0.404 356.665 -3.466 5.137 85.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.200S 2018-03-15T10:36:32.000+01:00 -100.71958 -100.71339 -18.79237 -18.79062 -10.02636 -10.00688 -9.98491 -9.98302 -9.96530 -9.95751 -9.95047 -9.92291 -9.91820 -9.19861 -9.19217 -7.02439 -7.01845 -7.01058 -7.01034 -7.00417 -7.00333 -1.00326 -0.96595 -0.83921 -0.80274 -0.77368 -0.72756 -0.70510 -0.68840 -0.64715 -0.61040 -0.55310 -0.53536 -0.49265 -0.47455 -0.46258 -0.43323 -0.42895 -0.40483 -0.40000 -0.39676 -0.38996 -0.38571 -0.38061 -0.37225 -0.34583 -0.34316 -0.33525 -0.32390 -0.30692 -0.28546 -0.28045 -0.27371 -0.24839 -0.23908 -0.21325 -0.12415 -0.05665 -0.04729 -0.03790 -0.00899 0.05646 0.06718 0.09508 0.10247 0.10310 0.11713 0.12772 0.13827 0.14630 0.16842 0.17520 0.18469 0.19279 0.20601 0.21884 0.21951 0.23715 0.25497 0.25974 0.27248 0.28353 0.29263 0.30414 0.30925 0.31634 0.33164 0.34790 0.35430 0.36793 0.37492 0.37709 0.39123 0.39602 0.40923 0.41822 0.42729 0.45418 0.46030 0.47600 0.49758 0.50914 0.53399 0.53762 0.55743 0.58697 0.60799 0.63429 0.64883 0.66420 0.68578 0.69499 0.70705 0.71898 0.75310 0.75981 0.77436 0.81114 0.83720 0.84110 0.90838 0.93614 0.94088 0.97685 0.99470 1.01575 1.02206 1.04267 1.06389 1.08136 1.11007 1.12495 1.15757 1.16368 1.17954 1.19007 1.21023 1.32494 1.39196 1.64077 1.75277 5.86334 5.87277 5.89376 5.90196 5.90678 5.92251 8.78722 8.86106 22.22995 22.48445 22.52376 22.57260 22.58292 22.62448 22.65108 22.66861 22.76032 41.51132 41.53469 217.68445 217.77397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O C C C C C C C C C H H H H H H H H -0.050707 0.009877 -0.359612 -0.332004 0.063678 0.471120 0.256678 -0.348525 -0.806270 0.221692 -0.306998 -0.222732 -0.760290 0.239193 0.230204 0.264881 0.287319 0.270583 0.239420 0.242663 0.389829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O C C C C C C C C C -0.050707 0.009877 0.030217 -0.332004 0.063678 0.471120 0.256678 -0.348525 -0.071991 0.221692 -0.306998 0.064587 -0.007624 0.00000 1.26159203e+00 1.20430165e+00 5.36037668e-02 1.66283067e+02 1.83991074e+00 1.62362675e+02 -6.29466777e-01 9.15302932e-01 5.56658004e+01 -3.4102 -0.0031 -0.0027 -0.0020 4.4760 9.1158 37.8520 72.7940 121.0965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5326 72.7622 121.0879 128.7377 151.6742 180.6455 212.1938 264.1526 298.7676 316.8744 342.4522 350.5172 364.1638 373.8715 400.6657 442.7201 462.5589 585.7230 602.0229 613.5202 621.2583 686.7998 703.2701 751.6484 807.0295 884.4319 959.2787 987.0061 1017.2697 1026.8108 1038.4124 1047.1843 1076.1374 1190.2050 1226.3033 1275.0643 1313.7111 1353.3257 1379.5989 1396.4353 1404.1918 1417.9378 1442.6935 1458.7648 1481.2403 1496.3104 1543.1050 1564.8057 1605.7570 2505.1367 2997.6426 3003.5955 3087.8072 3096.6057 3120.6263 3129.9290 3182.1763 3.1281 4.8016 4.8972 1.2695 7.1494 17.7148 7.7987 2.6746 1.3550 3.7173 10.2876 8.6679 5.7445 3.5374 6.2562 6.5270 4.0235 4.0321 3.4193 4.5952 5.2342 5.4919 8.1857 6.5041 6.5995 1.4120 2.6327 1.7989 1.6061 1.0910 1.5754 2.3061 3.9052 1.6329 4.1985 4.0572 5.4251 4.9040 1.2324 5.1730 1.3647 2.3805 1.1348 1.0561 1.1572 1.0729 3.9347 4.4682 3.2739 1.0758 1.0427 1.0384 1.0914 1.0938 1.0990 1.1007 1.0936 0.0026 0.0150 0.0423 0.0124 0.0969 0.3406 0.2069 0.1100 0.0713 0.2199 0.7108 0.6275 0.4488 0.2913 0.5917 0.7537 0.5072 0.8150 0.7301 1.0191 1.1903 1.5263 2.3853 2.1651 2.5325 0.6507 1.4274 1.0325 0.9792 0.6777 1.0008 1.4899 2.6646 1.3628 3.7200 3.8863 5.5165 5.2918 1.3820 5.9434 1.5854 2.8198 1.3916 1.3241 1.4959 1.4154 5.5202 6.4461 4.9737 3.9779 5.5205 5.5195 6.1309 6.1795 6.3054 6.3531 6.5244 0.9685 2.1816 0.0656 0.0282 0.0087 0.2518 2.2807 2.1112 0.1017 6.6415 0.8495 0.1475 0.9458 0.0443 4.4198 3.2216 5.6613 14.5706 5.8855 12.4501 1.9157 32.0976 57.4817 4.7523 13.4253 15.5507 7.8129 9.4662 17.6024 125.6965 1.6972 12.0952 47.0810 22.7431 113.7790 59.6856 193.4697 53.3752 29.9977 6.8460 142.8071 322.3987 26.1751 6.0092 9.4767 37.6778 21.2940 1.9526 88.6502 380.2908 17.7054 4.5932 9.6944 13.4292 8.3175 5.8592 1.2277 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.12 -0.02 -0.02 0.12 0.01 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