Gaussian 09 GINC-KIMIK2032 CBGUSER 000294224 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.0150999999999 0 1 AuxInfo=1/0/N:11,13,7,6,10,9,14,12,8,2,1,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:22ClClONN2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;s1s10;s11;s2s12s13;s6;s6;s7;s7;s4;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2896.inp" -scrdir="/scratch/" chk=000294224.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 000294224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 2 2 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 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 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 12 14 6 8 8 9 19 7 8 7 15 16 17 18 10 11 12 20 13 21 14 14 22 1.7167 1.7119 1.4699 1.4174 1.392 1.4214 1.0251 1.4843 1.3099 1.5513 1.0994 1.0994 1.1096 1.1096 1.4134 1.4088 1.3929 1.0892 1.3929 1.0968 1.3992 1.3999 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 8 8 9 7 3 3 3 7 7 15 5 5 5 6 6 17 3 3 4 4 4 10 9 9 12 9 9 13 1 1 10 11 11 14 2 2 12 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 19 19 8 7 15 16 15 16 16 6 17 18 17 18 18 4 5 5 10 11 11 12 20 20 13 21 21 10 14 14 14 22 22 12 13 13 105.9993 125.7503 115.7933 118.4564 107.9269 104.8341 105.3581 105.3603 114.3601 114.3575 111.4709 105.1286 109.5068 109.5086 112.6895 112.6903 107.2789 110.0867 116.1112 133.8021 116.3672 123.1268 120.506 118.6759 121.4386 119.8855 119.7094 120.9565 119.3341 119.1556 119.7841 121.0603 120.1061 120.0502 119.8437 120.222 119.8357 119.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 8 6 6 9 9 19 19 8 8 19 19 8 8 8 7 7 3 3 3 15 15 15 16 16 16 4 4 11 11 4 4 10 10 9 9 20 20 9 9 21 21 1 1 10 10 11 11 22 22 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 15 16 4 5 3 5 3 5 10 11 10 11 6 17 18 3 4 5 17 18 5 17 18 5 17 18 12 20 12 20 13 21 13 21 1 14 1 14 14 22 14 22 2 13 2 13 2 12 2 12 0.0034 -121.0098 121.0147 179.9973 -0.0015 -179.9934 0.0051 0.0229 -179.9786 -179.9839 0.0209 -0.0007 -179.9958 0.0033 -121.3084 121.3168 -0.0012 -179.9996 -0.004 119.2024 -119.2131 114.8733 -125.9203 -4.3358 -114.8827 4.3237 125.9083 179.9946 -0.0112 -0.0101 179.9841 -179.9937 0.0067 0.0113 -179.9883 179.9999 0.001 0.0055 -179.9934 -0.0032 -179.9997 179.9964 -0.0001 0.0081 -179.9918 -179.993 0.0071 179.9942 -0.0059 -0.0093 179.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5114 LenP2D= 16849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.36D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.01408 0.01509 0.01597 0.01789 0.01798 0.01965 0.02040 0.02074 0.02095 0.02114 0.02122 0.02135 0.02142 0.02147 0.04422 0.04876 0.05309 0.05779 0.10274 0.10900 0.11167 0.11813 0.15369 0.15969 0.16003 0.16038 0.18078 0.22425 0.23001 0.23506 0.24204 0.24627 0.24898 0.25000 0.25646 0.26596 0.26870 0.32641 0.32643 0.33066 0.33688 0.33753 0.33903 0.34173 0.34394 0.34712 0.35131 0.36280 0.39264 0.41075 0.42583 0.43554 0.44207 0.45344 0.45777 0.45886 0.49250 0.55284 0.62688 RFO step: Lambda=-1.08456407D-06. 1 2 0.00096259 0.00000032 0.00000017 0.00000003 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 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.42717 3.42488 2.83177 2.69330 2.60832 2.67278 1.92972 2.82828 2.47044 2.96935 2.08255 2.08251 2.08694 2.08692 2.68374 2.68537 2.65639 2.06989 2.66110 2.06482 2.66612 2.66458 2.06758 1.82894 2.22491 2.00050 2.05777 1.86226 1.81859 1.87375 1.87393 1.98220 1.98243 1.92345 1.84790 1.91171 1.91193 1.95342 1.95349 1.88503 1.94642 2.06708 2.26969 2.05402 2.13949 2.08968 2.09318 2.11088 2.07912 2.08361 2.08169 2.11788 2.06113 2.11656 2.10550 2.11309 2.09202 2.07808 2.12111 2.08076 2.08131 0.00240 -2.10504 2.11019 3.14095 -0.00117 -3.14093 0.00128 0.00089 -3.14009 -3.13985 0.00198 0.00152 -3.13984 0.00224 -2.10696 2.11164 -0.00074 3.14021 -0.00285 2.07909 -2.08509 2.03039 -2.17085 -0.05185 -2.03642 0.04552 2.16452 -3.14130 0.00030 0.00007 -3.14152 3.14111 -0.00048 -0.00025 3.14134 -3.14127 0.00017 0.00032 -3.14143 0.00020 -3.14123 -3.14139 0.00036 -0.00063 3.14121 3.14113 -0.00022 -3.14132 0.00003 0.00012 3.14147 -0.00023 -0.00022 0.00016 -0.00040 -0.00010 0.00003 -0.00003 -0.00006 0.00017 -0.00010 -0.00003 -0.00004 0.00001 0.00001 0.00005 -0.00016 0.00016 -0.00004 0.00001 0.00006 -0.00013 0.00019 -0.00004 -0.00009 -0.00022 0.00006 0.00015 -0.00007 0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00005 0.00005 -0.00005 -0.00004 0.00014 -0.00010 0.00007 -0.00015 0.00008 -0.00010 0.00003 0.00007 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00007 0.00001 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00005 -0.00007 0.00004 0.00003 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00006 0.00007 0.00006 -0.00003 -0.00002 -0.00003 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 -0.00084 -0.00078 0.00045 -0.00107 -0.00003 0.00033 -0.00010 -0.00013 0.00034 -0.00054 -0.00011 -0.00013 0.00005 0.00004 0.00013 -0.00036 0.00037 -0.00018 0.00000 0.00016 -0.00033 0.00041 -0.00015 -0.00021 -0.00051 -0.00005 0.00056 -0.00010 0.00016 -0.00017 -0.00020 0.00001 0.00008 0.00008 -0.00011 -0.00015 -0.00014 0.00041 0.00037 -0.00039 -0.00025 0.00026 0.00000 0.00005 -0.00027 0.00022 -0.00042 0.00005 0.00038 0.00025 -0.00010 -0.00016 -0.00019 -0.00001 0.00021 -0.00037 0.00003 0.00034 0.00010 -0.00022 0.00012 0.00060 0.00059 0.00069 -0.00038 -0.00027 -0.00006 -0.00018 -0.00008 -0.00020 0.00007 0.00008 0.00009 0.00010 0.00058 0.00024 0.00089 -0.00021 -0.00009 -0.00073 -0.00075 -0.00070 -0.00083 -0.00085 -0.00080 -0.00063 -0.00066 -0.00061 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00086 -0.00081 0.00043 -0.00102 -0.00006 0.00029 -0.00010 -0.00014 0.00032 -0.00050 -0.00011 -0.00013 0.00005 0.00004 0.00012 -0.00036 0.00036 -0.00016 0.00000 0.00016 -0.00030 0.00041 -0.00014 -0.00026 -0.00058 -0.00001 0.00059 -0.00012 0.00020 -0.00014 -0.00017 -0.00001 0.00006 0.00004 -0.00012 -0.00014 -0.00012 0.00041 0.00037 -0.00040 -0.00024 0.00030 -0.00006 0.00008 -0.00031 0.00023 -0.00040 0.00005 0.00035 0.00021 -0.00006 -0.00015 -0.00015 -0.00003 0.00018 -0.00033 0.00002 0.00031 0.00007 -0.00018 0.00010 0.00058 0.00056 0.00067 -0.00038 -0.00026 -0.00005 -0.00018 -0.00007 -0.00021 0.00006 0.00007 0.00009 0.00010 0.00057 0.00024 0.00088 -0.00022 -0.00008 -0.00071 -0.00073 -0.00069 -0.00076 -0.00078 -0.00074 -0.00066 -0.00068 -0.00064 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 3.42632 3.42407 2.83220 2.69227 2.60825 2.67307 1.92962 2.82814 2.47076 2.96885 2.08244 2.08238 2.08700 2.08696 2.68386 2.68501 2.65676 2.06973 2.66110 2.06498 2.66582 2.66499 2.06744 1.82868 2.22434 2.00049 2.05836 1.86214 1.81879 1.87361 1.87376 1.98219 1.98249 1.92350 1.84778 1.91157 1.91180 1.95382 1.95386 1.88463 1.94618 2.06738 2.26963 2.05410 2.13918 2.08991 2.09279 2.11093 2.07947 2.08383 2.08163 2.11773 2.06098 2.11653 2.10568 2.11276 2.09204 2.07839 2.12119 2.08058 2.08141 0.00298 -2.10448 2.11087 3.14058 -0.00143 -3.14098 0.00109 0.00082 -3.14030 -3.13978 0.00205 0.00161 -3.13975 0.00281 -2.10673 2.11252 -0.00095 3.14013 -0.00356 2.07836 -2.08578 2.02963 -2.17164 -0.05259 -2.03708 0.04484 2.16388 -3.14130 0.00030 0.00006 -3.14152 3.14110 -0.00045 -0.00025 3.14139 -3.14129 0.00017 0.00029 -3.14143 0.00021 -3.14120 -3.14143 0.00035 -0.00062 3.14125 3.14110 -0.00022 -3.14130 0.00002 0.00011 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000076 0.003332 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.488797e-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 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 12 14 6 8 8 9 19 7 8 7 15 16 17 18 10 11 12 20 13 21 14 14 22 1.8136 1.8124 1.4985 1.4252 1.3803 1.4144 1.0212 1.4967 1.3073 1.5713 1.102 1.102 1.1044 1.1044 1.4202 1.421 1.4057 1.0953 1.4082 1.0927 1.4109 1.41 1.0941 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 8 8 9 7 3 3 3 7 7 15 5 5 5 6 6 17 3 3 4 4 4 10 9 9 12 9 9 13 1 1 10 11 11 14 2 2 12 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 19 19 8 7 15 16 15 16 16 6 17 18 17 18 18 4 5 5 10 11 11 12 20 20 13 21 21 10 14 14 14 22 22 12 13 13 104.7906 127.4781 114.6202 117.9017 106.6996 104.1977 107.3579 107.3683 113.5716 113.5848 110.2058 105.8769 109.5331 109.5454 111.9225 111.9266 108.0042 111.5217 118.4348 130.0435 117.6868 122.5835 119.7297 119.9304 120.9446 119.125 119.3823 119.272 121.3457 118.094 121.27 120.636 121.0712 119.8639 119.065 121.5309 119.2187 119.2504 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 8 8 8 6 6 9 9 19 19 8 8 19 19 8 8 8 7 7 3 3 3 15 15 15 16 16 16 4 4 11 11 4 4 10 10 9 9 20 20 9 9 21 21 1 1 10 10 11 11 22 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 15 16 4 5 3 5 3 5 10 11 10 11 6 17 18 3 4 5 17 18 5 17 18 5 17 18 12 20 12 20 13 21 13 21 1 14 1 14 14 22 14 22 2 13 2 13 2 12 2 0.1373 -120.6102 120.9051 179.9632 -0.0672 -179.9618 0.0732 0.051 -179.914 -179.8999 0.1133 0.0869 -179.8998 0.1282 -120.7201 120.9881 -0.0423 179.9207 -0.1632 119.1231 -119.4667 116.3329 -124.3808 -2.9706 -116.6784 2.6079 124.0181 -179.9834 0.017 0.0038 -179.9959 179.9723 -0.0278 -0.0142 179.9858 -179.9813 0.0097 0.0184 -179.9907 0.0115 -179.9794 -179.9885 0.0207 -0.036 179.9782 179.9733 -0.0125 -179.9843 0.0018 0.0066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0150999999999 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74382 1.22404 0.97444 1.00970 1.09002 0.91858 1.79147 1.79523 1.80226 0.22758 0.22747 0.22751 0.78725 0.83346 0.91571 0.68623 0.76195 0.95655 0.74381 1.22405 0.97438 1.00975 1.08928 0.91693 1.78568 1.80103 1.80235 0.22805 0.22699 0.22753 0.71389 0.90730 0.91668 0.56734 0.87385 0.95793 1.13239 0.85931 0.95102 0.89115 0.95399 1.14987 1.31758 0.16988 0.38700 0.48830 1.15903 0.83127 0.81442 0.74610 0.95170 0.98389 1.20675 0.10140 0.18616 0.47783 1.15974 0.83041 0.87795 0.75498 0.94630 1.01800 0.95887 0.09475 0.18963 0.31346 1.17442 0.81413 0.75091 0.60827 0.77628 0.83224 0.98367 0.07038 0.08685 0.21739 1.17434 0.81422 0.73857 0.64182 0.78230 0.89464 0.96266 0.08635 0.11700 0.25203 1.17448 0.81427 0.79408 0.19608 0.80905 0.86100 0.83646 0.00578 0.10272 0.17976 1.17438 0.81410 0.76716 0.29059 0.82526 0.94055 0.81270 -0.09940 -0.25648 0.19626 1.17427 0.81408 0.74392 0.53382 0.89878 0.93561 0.82016 0.10194 0.19963 0.24609 1.17430 0.81409 0.75022 0.54560 0.95412 0.91299 0.78075 0.08834 0.10426 0.23321 1.17432 0.81392 0.74717 0.61007 0.87313 0.88474 0.85505 -0.01495 -0.11962 0.24364 1.17436 0.81404 0.75290 0.51891 0.91299 0.94531 0.76735 -0.06649 0.14054 0.22783 1.17429 0.81396 0.74367 0.62184 0.82882 0.92153 0.87340 0.00091 -0.06516 0.25070 0.51691 0.24942 0.51691 0.24940 0.51174 0.25438 0.51174 0.25439 0.48678 0.17554 0.51381 0.23009 0.50178 0.17671 0.51202 0.23253 4.5506 -0.7517 -0.1783 4.6157 -89.6789 -90.7666 -96.5661 0.7932 -0.1939 -0.1641 2.6583 1.5706 -4.2289 0.7932 -0.1939 -0.1641 297.5932 5.4263 -14.8951 45.6064 21.3905 -9.9788 61.2098 2.6506 -4.1308 -0.4827 -5382.0270 -849.7738 -124.4320 6.7972 113.2997 -62.0422 8.8691 121.3199 9.9863 -1120.7984 -956.2346 -176.9472 2.0287 41.5658 -15.8173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0150999999999 AuxInfo=1/0/N:11,13,7,6,10,9,14,12,8,2,1,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:22ClClONN2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;s1s10;s11;s2s12s13;s6;s6;s7;s7;s4;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300027 0.000000 7.436217 8.312866 0.000000 5.186618 6.059044 2.319430 0.000000 7.180861 7.085748 2.348336 2.436386 0.000000 8.767453 9.287999 1.498509 3.581046 2.448622 0.000000 8.612693 8.569910 2.422723 3.618537 1.496661 1.571313 0.000000 6.513729 7.011675 1.425232 1.380263 1.307301 2.316735 2.252442 0.000000 4.101679 4.645401 3.692175 1.414372 3.084325 4.821143 4.513020 2.506241 0.000000 2.768785 4.128135 4.711898 2.425683 4.483016 6.005287 5.874646 3.745404 1.420175 0.000000 4.639491 4.111204 4.417481 2.486875 2.978325 5.216688 4.469608 3.021197 1.421038 2.457205 0.000000 1.813582 2.819498 6.035707 3.718254 5.464955 7.251565 6.930444 4.944632 2.446435 1.405704 2.826297 0.000000 4.120610 2.787074 5.810640 3.756112 4.328345 6.619674 5.799213 4.425532 2.442534 2.816231 1.408193 2.433681 0.000000 2.817068 1.812367 6.508242 4.246704 5.413706 7.525579 6.909862 5.229655 2.833291 2.446988 2.453723 1.410852 1.410035 0.000000 9.342227 9.942793 2.108406 4.220456 3.200951 1.102036 2.251324 3.046714 5.477914 6.609202 5.908808 7.871930 7.299730 8.182482 0.000000 9.344043 9.947261 2.108528 4.222629 3.203510 1.102017 2.251472 3.048906 5.480965 6.611318 5.913418 7.874704 7.304578 8.186494 1.807722 0.000000 9.162045 8.937347 3.183828 4.306099 2.136558 2.232576 1.104364 3.001222 5.098421 6.467997 4.915683 7.456707 6.172211 7.341272 3.019267 2.425038 0.000000 9.165499 8.937468 3.186301 4.308590 2.136708 2.232620 1.104353 3.003080 5.100187 6.470967 4.915090 7.459033 6.171405 7.341958 2.425012 3.017626 1.786937 0.000000 5.168116 6.575382 2.362223 1.021163 3.275196 3.823157 4.237077 2.030339 2.096417 2.576686 3.386975 3.977924 4.538417 4.785761 4.361278 4.362334 4.949960 4.953346 0.000000 2.865951 4.981573 4.710023 2.659063 5.008479 6.130342 6.274835 4.038053 2.194638 1.095338 3.456838 2.162079 3.911427 3.431615 6.671040 6.671908 6.915575 6.919710 2.364962 0.000000 5.731896 4.972721 4.139394 2.727438 2.231599 4.643591 3.651577 2.721329 2.175238 3.442906 1.092658 3.918882 2.185805 3.449178 5.347609 5.353004 4.027255 4.024697 3.737961 4.356590 0.000000 4.981133 2.894631 6.530047 4.651656 4.751847 7.158976 6.139900 5.109678 3.436118 3.910305 2.171287 3.421417 1.094119 2.164308 7.838800 7.844432 6.408038 6.405739 5.509286 5.005437 2.521449 0.000000 1.4086866 0.2174385 0.1888220 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5093 LenP2D= 16743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.88D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1451.48412961253 -1451.47065552665 0.013474085881 -1451.64282668095 -0.172171154292 -1451.58753819472 0.055288486225 -1451.71507278798 -0.127534593262 -1451.71818384401 -0.003111056023 -1451.71859996208 -0.000416118070 -1451.71869378322 -0.000093821142 -1451.71869932488 -0.000005541659 -1451.71876593058 -0.000066605708 -1451.71876596429 -0.000000033706 -1451.71876596837 -0.000000004081 -1451.71876624259 -0.000000274221 -1451.71876625593 -0.000000013335 -1451.71876625721 -0.000000001283 -1451.71876625734 -0.000000000125 -1451.71876625734 -0.000000000007 -1451.71876625733 0.000000000014 -1451.71876626 18 1.447236535497e+03 -5.463186622405e+03 1.545649313005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79035461e+00 -2.95730812e-01 -7.01421872e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034618429 -0.033155793 0.002098509 -0.045960777 0.021375727 0.001528827 -0.009694584 -0.014287208 0.000681987 0.003798988 0.016618654 -0.000462891 -0.019154307 0.001437590 0.000758231 0.009406488 -0.006743125 -0.000269411 0.001646696 0.009027869 -0.000219196 0.002914547 -0.005822194 -0.000015992 0.010968824 -0.013495368 -0.000207639 0.005903385 0.004287492 -0.000334504 0.014120170 0.010216933 -0.000785505 0.022186903 0.014222593 -0.001214098 -0.002216203 0.003353241 0.000030688 0.028527560 -0.004603272 -0.001114897 0.005488981 0.002491121 -0.000099533 0.005509951 0.002479063 -0.000465279 -0.000677098 -0.002095999 -0.001995946 -0.000502975 -0.002010488 0.002125406 0.001706131 0.004819380 -0.000163219 0.000690510 -0.003622710 0.000036565 0.000675619 -0.004939842 0.000066180 -0.000720379 0.000446336 0.000021717 0.045960777 0.011320473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1451.73102482672 -1451.73109594073 -0.000071114010 -1451.73108437036 0.000011570366 -1451.73109922430 -0.000014853936 -1451.73119606937 -0.000096845074 -1451.73119582973 0.000000239637 -1451.73119611573 -0.000000285995 -1451.73119638897 -0.000000273239 -1451.73119641603 -0.000000027057 -1451.73119641657 -0.000000000548 -1451.73119641666 -0.000000000088 -1451.73119641666 -0.000000000002 -1451.73119641665 0.000000000010 -1451.73119642 13 1.446665091835e+03 -5.431795147499e+03 1.530290044220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711329 -100.707160 -18.810573 -14.060798 -13.995908 -10.029921 -9.982201 -9.976778 -9.974059 -9.970850 -9.944739 -9.932769 -9.928645 -9.915301 -9.190271 -9.186073 -7.016386 -7.012187 -7.002206 -7.001660 -6.997977 -6.997504 -1.007010 -0.897500 -0.838309 -0.830289 -0.779223 -0.765899 -0.709618 -0.685698 -0.668834 -0.599523 -0.589023 -0.574860 -0.525986 -0.504315 -0.470148 -0.459449 -0.447489 -0.434113 -0.414786 -0.406474 -0.397897 -0.394474 -0.394002 -0.365301 -0.364519 -0.356342 -0.335927 -0.323002 -0.312861 -0.299673 -0.282828 -0.263991 -0.263197 -0.235400 -0.235249 -0.221936 -0.196940 -0.058170 -0.052170 -0.045024 0.004748 0.010609 0.019872 0.048324 0.086178 0.087659 0.093073 0.098590 0.114933 0.131350 0.137006 0.145471 0.159482 0.181502 0.185093 0.197825 0.219589 0.221472 0.228431 0.239608 0.249110 0.261677 0.262658 0.276077 0.295750 0.310027 0.312561 0.318860 0.327567 0.329318 0.345603 0.352084 0.356358 0.363858 0.364514 0.374002 0.379340 0.387982 0.392826 0.399897 0.409930 0.434031 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74384 1.22401 0.97478 1.01000 1.09203 0.92268 1.79103 1.79383 1.80251 0.22807 0.22795 0.22776 0.77576 0.81084 0.91564 0.72800 0.77795 0.97321 0.74384 1.22401 0.97473 1.01005 1.09144 0.92156 1.78469 1.80009 1.80261 0.22865 0.22740 0.22779 0.69431 0.89127 0.91660 0.61400 0.88866 0.97487 1.13244 0.85927 0.95411 0.89958 0.94701 1.13755 1.31696 0.18256 0.38547 0.48845 1.15901 0.83128 0.81535 0.73561 0.95653 0.99201 1.20510 0.09148 0.18558 0.47302 1.15978 0.83036 0.88103 0.76518 0.94728 1.00628 0.95922 0.11548 0.17425 0.31521 1.17446 0.81414 0.74950 0.62167 0.77856 0.81239 0.98075 0.07585 0.08605 0.21101 1.17435 0.81421 0.73848 0.64550 0.77792 0.88983 0.96474 0.08649 0.11878 0.25236 1.17448 0.81426 0.79505 0.18788 0.81080 0.86380 0.83711 0.01048 0.09550 0.17917 1.17439 0.81413 0.76651 0.29789 0.82506 0.93737 0.81006 -0.09174 -0.23428 0.19786 1.17429 0.81410 0.74447 0.54260 0.89031 0.93443 0.81763 0.08470 0.20176 0.24979 1.17433 0.81409 0.75163 0.55530 0.95068 0.90809 0.77399 0.09051 0.10029 0.23538 1.17445 0.81396 0.74296 0.65738 0.84380 0.85902 0.84297 -0.01522 -0.13570 0.24277 1.17439 0.81406 0.75396 0.53033 0.90371 0.94553 0.76396 -0.06955 0.14273 0.23262 1.17442 0.81399 0.73881 0.67218 0.79317 0.90124 0.86130 0.00731 -0.09541 0.24977 0.51533 0.25142 0.51532 0.25140 0.51372 0.25009 0.51372 0.25010 0.48959 0.17398 0.51048 0.23464 0.50188 0.16894 0.51049 0.23392 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 Cl Cl O N N C C C C C C C C C H H H H H H H H -0.019867 -0.016565 -0.303411 -0.444972 -0.154070 -0.304377 -0.462672 0.231481 0.502761 -0.454069 -0.354288 -0.026386 -0.191759 -0.116788 0.233251 0.233280 0.236183 0.236178 0.336431 0.254885 0.329181 0.255591 0.00000 2.12470747e+00 -2.33020596e-01 -8.64744553e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4005 -0.5923 -0.2198 5.4373 -91.1939 -91.1103 -97.0029 1.1407 -0.1301 -0.1886 1.9085 1.9920 -3.9005 1.1407 -0.1301 -0.1886 324.0283 7.1048 -15.4036 48.8980 23.2328 -10.9103 64.4181 2.9879 -4.3323 -0.5466 -5511.9465 -896.0857 -125.4601 20.3265 116.2686 -48.3639 9.0098 124.7155 10.4064 -1155.3012 -981.7187 -185.4416 2.0721 42.7210 -11.7443 0 -1451.7311964 3.821E-9 1.391E-4 1.4189342,1.4810276,-2.8999617,0.8480502,-0.0967407,-0.1402392 C01 [X(C9H8Cl2N2O1)] 2.1247075 -0.2330206 -0.0864745 @ 0.000177002 0.000143296 -0.000015982 0.000208168 -0.000074547 -0.000007568 -0.000460086 0.000035739 0.000029089 0.000087808 -0.000126501 -0.000005572 -0.000032122 0.000219639 -0.000014391 0.000056556 0.000226071 -0.000001804 0.000051071 -0.000203183 0.000001306 0.000333602 -0.000346836 0.000003015 -0.000096596 0.000276144 -0.000000675 0.000102591 -0.000243107 -0.000002497 0.000035651 -0.000233701 0.000005003 -0.000304275 0.000115180 0.000009119 0.000095034 0.000254962 -0.000007457 -0.000308062 -0.000230859 0.000017823 -0.000025136 0.000006108 0.000023254 -0.000026253 -0.000004419 -0.000031925 -0.000014418 0.000051475 -0.000007706 -0.000007125 0.000053961 0.000022004 0.000044979 0.000035802 -0.000009963 0.000013387 0.000042468 -0.000005483 0.000042013 0.000039947 -0.000001432 0.000026210 -0.000037641 0.000001842 223.0150999999999 AuxInfo=1/0/N:11,13,7,6,10,9,14,12,8,2,1,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:22ClClONN2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;s1s10;s11;s2s12s13;s6;s6;s7;s7;s4;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000294224 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.0150999999999 0 1 AuxInfo=1/0/N:11,13,7,6,10,9,14,12,8,2,1,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:22ClClONN2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;s1s10;s11;s2s12s13;s6;s6;s7;s7;s4;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3302.inp" -scrdir="/scratch/" chk=000294224-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 000294224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000446 0.000140 0.010423 0.004043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.1088019664 172 392 172 59 59 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 22 22 22 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 0 223.0150999999999 AuxInfo=1/0/N:11,13,7,6,10,9,14,12,8,2,1,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:22ClClONN2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;s1s10;s11;s2s12s13;s6;s6;s7;s7;s4;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300027 0.000000 7.436217 8.312866 0.000000 5.186618 6.059044 2.319429 0.000000 7.180861 7.085748 2.348336 2.436386 0.000000 8.767453 9.287999 1.498509 3.581046 2.448622 0.000000 8.612693 8.569910 2.422723 3.618536 1.496661 1.571313 0.000000 6.513730 7.011675 1.425231 1.380263 1.307301 2.316735 2.252442 0.000000 4.101679 4.645401 3.692174 1.414372 3.084325 4.821143 4.513019 2.506241 0.000000 2.768785 4.128134 4.711898 2.425684 4.483017 6.005287 5.874646 3.745405 1.420175 0.000000 4.639492 4.111204 4.417481 2.486876 2.978326 5.216689 4.469608 3.021198 1.421038 2.457205 0.000000 1.813582 2.819498 6.035707 3.718254 5.464955 7.251564 6.930444 4.944632 2.446435 1.405703 2.826297 0.000000 4.120610 2.787074 5.810641 3.756113 4.328346 6.619675 5.799213 4.425533 2.442534 2.816231 1.408194 2.433682 0.000000 2.817068 1.812367 6.508242 4.246704 5.413706 7.525579 6.909862 5.229655 2.833291 2.446988 2.453723 1.410852 1.410035 0.000000 9.342227 9.942794 2.108406 4.220456 3.200951 1.102036 2.251323 3.046714 5.477915 6.609203 5.908808 7.871930 7.299731 8.182483 0.000000 9.344043 9.947262 2.108528 4.222629 3.203509 1.102018 2.251471 3.048906 5.480965 6.611318 5.913419 7.874704 7.304579 8.186495 1.807722 0.000000 9.162045 8.937347 3.183828 4.306099 2.136558 2.232577 1.104364 3.001222 5.098421 6.467997 4.915683 7.456707 6.172211 7.341272 3.019267 2.425038 0.000000 9.165499 8.937468 3.186301 4.308590 2.136708 2.232620 1.104354 3.003080 5.100187 6.470967 4.915090 7.459033 6.171406 7.341958 2.425013 3.017626 1.786937 0.000000 5.168116 6.575382 2.362223 1.021163 3.275196 3.823158 4.237077 2.030339 2.096417 2.576686 3.386975 3.977924 4.538417 4.785761 4.361278 4.362335 4.949960 4.953347 0.000000 2.865951 4.981574 4.710023 2.659063 5.008480 6.130342 6.274835 4.038053 2.194639 1.095338 3.456839 2.162079 3.911427 3.431615 6.671041 6.671908 6.915575 6.919710 2.364962 0.000000 5.731897 4.972721 4.139393 2.727439 2.231599 4.643591 3.651576 2.721329 2.175239 3.442906 1.092658 3.918883 2.185806 3.449178 5.347609 5.353004 4.027254 4.024697 3.737961 4.356591 0.000000 4.981133 2.894630 6.530048 4.651657 4.751848 7.158977 6.139901 5.109678 3.436119 3.910305 2.171287 3.421418 1.094118 2.164308 7.838801 7.844432 6.408038 6.405740 5.509286 5.005437 2.521450 0.000000 C9H8Cl2N2O 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 0 223.0150999999999 AuxInfo=1/0/N:11,13,7,6,10,9,14,12,8,2,1,5,4,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:22ClClONN2CCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;s1s10;s11;s2s12s13;s6;s6;s7;s7;s4;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4086865 0.2174385 0.1888219 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= 5886 NPrTT= 29236 LenC2= 5093 LenP2D= 16743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.88D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1451.51424774455 -1451.48879791627 0.025449828277 -1451.65622302295 -0.167425106678 -1451.61129012217 0.044932900779 -1451.72792150141 -0.116631379239 -1451.73060027985 -0.002678778442 -1451.73097894945 -0.000378669596 -1451.73109247178 -0.000113522337 -1451.73109831809 -0.000005846311 -1451.73119607930 -0.000097761204 -1451.73119597484 0.000000104455 -1451.73119618000 -0.000000205158 -1451.73119643056 -0.000000250555 -1451.73119646168 -0.000000031126 -1451.73119646380 -0.000000002116 -1451.73119646404 -0.000000000239 -1451.73119646404 0.000000000003 -1451.73119646407 -0.000000000038 -1451.73119646 18 1.446665092713e+03 -5.431795146476e+03 1.530290055332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.66D-15 1.45D-09 XBig12= 4.09D+02 1.11D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.66D-15 1.45D-09 XBig12= 1.06D+02 2.51D+00. 66 vectors produced by pass 2 Test12= 9.66D-15 1.45D-09 XBig12= 6.73D-01 1.51D-01. 66 vectors produced by pass 3 Test12= 9.66D-15 1.45D-09 XBig12= 1.24D-03 4.47D-03. 58 vectors produced by pass 4 Test12= 9.66D-15 1.45D-09 XBig12= 2.98D-07 8.91D-05. 13 vectors produced by pass 5 Test12= 9.66D-15 1.45D-09 XBig12= 2.45D-11 7.34D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.45D-09 XBig12= 3.64D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.087 4.032 130.167 0.000 -0.010 58.648 364.329 9.679 276.002 0.011 -0.057 87.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.500S 2018-04-23T07:54:21.000+02:00 -100.71133 -100.70716 -18.81057 -14.06080 -13.99591 -10.02992 -9.98220 -9.97678 -9.97406 -9.97085 -9.94474 -9.93277 -9.92865 -9.91530 -9.19027 -9.18607 -7.01638 -7.01219 -7.00220 -7.00166 -6.99798 -6.99751 -1.00701 -0.89750 -0.83831 -0.83029 -0.77922 -0.76590 -0.70962 -0.68570 -0.66883 -0.59952 -0.58902 -0.57486 -0.52599 -0.50432 -0.47015 -0.45945 -0.44749 -0.43411 -0.41479 -0.40647 -0.39790 -0.39447 -0.39400 -0.36530 -0.36452 -0.35634 -0.33593 -0.32300 -0.31286 -0.29967 -0.28283 -0.26399 -0.26320 -0.23540 -0.23525 -0.22193 -0.19694 -0.05817 -0.05217 -0.04502 0.00475 0.01061 0.01987 0.04833 0.08618 0.08766 0.09307 0.09859 0.11493 0.13136 0.13701 0.14547 0.15948 0.18150 0.18509 0.19783 0.21959 0.22147 0.22847 0.23961 0.24911 0.26169 0.26265 0.27608 0.29575 0.31002 0.31256 0.31885 0.32757 0.32932 0.34560 0.35207 0.35636 0.36386 0.36451 0.37400 0.37936 0.38799 0.39282 0.39990 0.40994 0.43402 0.44584 0.47129 0.48298 0.50227 0.51359 0.52280 0.56109 0.58891 0.59799 0.60072 0.63132 0.65119 0.65142 0.67242 0.67928 0.69041 0.71714 0.72986 0.76336 0.76716 0.78670 0.81262 0.83807 0.84108 0.89497 0.89784 0.91230 0.91523 0.93777 0.96168 0.99012 1.01870 1.03593 1.03711 1.07509 1.11324 1.14902 1.14985 1.17401 1.24614 1.28209 1.34647 1.41210 1.45674 1.48590 1.71646 5.85216 5.85497 5.88917 5.89442 5.91731 5.95429 8.74169 8.90237 22.24200 22.39939 22.48903 22.51724 22.55750 22.57736 22.62170 22.67343 22.76283 31.48198 31.51877 41.50524 217.63718 217.81527 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 Cl Cl O N N C C C C C C C C C H H H H H H H H -0.019866 -0.016565 -0.303429 -0.444941 -0.154091 -0.304394 -0.462697 0.231533 0.502754 -0.454064 -0.354318 -0.026372 -0.191754 -0.116809 0.233267 0.233280 0.236191 0.236184 0.336428 0.254884 0.329187 0.255592 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 Cl O N N C C C C C C C C C -0.019866 -0.016565 -0.303429 -0.108513 -0.154091 0.162154 0.009677 0.231533 0.502754 -0.199180 -0.025131 -0.026372 0.063838 -0.116809 0.00000 -2.12313718e+00 2.61671786e-01 -1.30393687e-03 2.28087156e+02 4.03184927e+00 1.30167079e+02 2.48460784e-04 -9.98801276e-03 5.86482721e+01 -0.0030 -0.0029 -0.0023 3.3871 4.2972 7.2491 45.0013 56.5048 66.5897 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 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 45.0008 56.4357 66.5315 97.4753 117.5246 176.6773 178.1213 218.8032 252.4442 266.2810 329.0882 360.4021 430.5689 438.6726 493.8651 547.3135 583.6367 640.9005 646.1658 684.5736 688.5559 707.9233 757.0213 819.5456 836.5945 856.8642 857.2924 882.4906 923.6226 959.6373 981.8586 991.8729 996.3964 1083.2974 1121.0966 1150.2729 1159.9374 1189.9954 1201.4632 1240.1386 1288.8346 1301.4379 1312.1587 1366.6294 1400.8385 1467.2211 1478.1670 1490.4441 1522.3179 1583.6237 1610.2181 1672.5406 3008.6629 3034.5458 3057.5365 3106.7220 3147.0196 3158.3301 3173.3574 3561.3514 5.5080 3.6693 2.8107 6.3777 6.5153 5.2304 25.5617 9.8377 4.8258 10.5736 5.3596 8.2487 7.3228 3.1040 8.8362 1.3989 3.6199 6.2542 7.1249 7.6797 3.2010 7.5807 7.1164 1.1631 1.3187 7.4794 1.6154 7.1384 3.6548 7.2823 1.2956 5.9055 5.3739 1.5760 2.1853 1.3627 1.0972 3.8942 1.1011 1.4235 2.1300 1.3037 1.3330 4.2846 3.9863 2.7599 1.0941 1.0909 2.6014 4.0734 6.3717 9.2948 1.0585 1.0579 1.1077 1.1116 1.0923 1.0897 1.0974 1.0761 0.0066 0.0069 0.0073 0.0357 0.0530 0.0962 0.4778 0.2775 0.1812 0.4417 0.3420 0.6313 0.7999 0.3519 1.2698 0.2469 0.7265 1.5136 1.7527 2.1205 0.8942 2.2384 2.4029 0.4603 0.5438 3.2355 0.6995 3.2754 1.8370 3.9512 0.7359 3.4231 3.1435 1.0897 1.6182 1.0623 0.8697 3.2491 0.9365 1.2899 2.0846 1.3010 1.3522 4.7147 4.6089 3.5005 1.4085 1.4277 3.5519 6.0189 9.7336 15.3194 5.6454 5.7395 6.1014 6.3211 6.3736 6.4043 6.5110 8.0413 0.2597 1.1481 0.2791 0.8780 1.0418 0.9132 0.0033 0.3055 12.3987 2.2448 0.6390 7.1644 7.8702 9.2042 27.0587 78.5949 2.5481 34.7287 10.1906 2.9325 2.6326 19.0947 12.3622 0.4631 15.6861 6.4740 65.1768 65.4896 38.0737 57.5475 3.4159 128.8323 12.5870 0.0198 55.4859 0.7524 0.5990 46.6226 0.1229 8.5933 12.7647 11.5850 6.7543 87.9250 15.7225 142.9979 0.3418 2.8412 331.3661 72.8079 227.2929 527.6405 54.9079 75.2711 11.0898 36.7514 3.9513 8.5726 12.7292 50.0677 17 17 8 7 7 6 6 6 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