Gaussian 09 GINC-KIMIK2022 CBGUSER 000187681 EM64L-G09RevD.01 11-Oct-2017 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 346.39079999999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,7,11,6,12,8,10,1,4,2,3,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s2s6;s6;s3s8;s1s9;s4s10s11;s7;s7;s13;s14;s15s16;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18322.inp" -scrdir="/scratch/" chk=000187681.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 000187681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 17 11 8 10 12 6 7 8 9 13 14 10 11 18 12 12 15 19 16 20 17 21 17 22 23 1.9043 1.6983 1.7041 1.7052 1.3761 1.4107 1.4145 1.3993 1.3974 1.3991 1.3947 1.3981 1.0935 1.409 1.399 1.3981 1.0879 1.3971 1.0886 1.3997 1.0905 1.4004 1.0905 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 5 5 13 2 2 6 6 6 11 3 3 8 1 1 9 4 4 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 9 9 13 14 14 6 10 10 11 18 18 8 12 12 9 12 12 10 11 11 15 19 19 16 20 20 17 21 21 17 22 22 16 23 23 119.2482 113.5239 125.3121 121.0939 122.089 114.353 123.303 119.9732 121.2073 118.8192 119.0884 120.2106 120.6962 119.8173 119.5213 120.6608 117.7117 121.4658 120.8225 118.06 122.427 119.513 117.6851 121.0964 121.2111 117.7372 120.3343 121.9252 120.4561 119.5681 119.9753 120.3954 119.6213 119.983 120.4214 119.8078 119.7705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 7 7 6 6 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 2 2 6 6 6 6 18 18 3 3 8 8 1 1 9 9 7 7 19 19 7 7 20 20 13 13 21 21 14 14 22 22 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 13 14 2 10 2 10 11 18 11 18 15 19 15 19 16 20 16 20 3 12 3 12 1 12 1 12 4 11 4 11 4 10 4 10 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 23 -163.3357 19.6965 51.6594 -133.9629 2.6623 -177.1324 179.773 -0.0217 177.1264 -2.0858 0.3733 -178.839 173.9043 -5.1243 0.0346 -178.994 -174.046 5.3047 0.2544 179.6052 0.082 179.8142 179.874 -0.3937 179.7909 -0.3145 -1.0008 178.8938 0.1205 -179.8141 -179.6125 0.4528 -0.1334 179.7983 179.976 -0.0923 -0.0923 -179.8402 178.9351 -0.8128 -0.4884 179.7024 -179.8281 0.3627 -0.1434 -179.966 179.6035 -0.2191 0.4438 -179.7335 -179.7477 0.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 38307 LenC2= 6777 LenP2D= 21620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.79D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01336 0.01961 0.02002 0.02015 0.02029 0.02044 0.02071 0.02082 0.02087 0.02091 0.02095 0.02102 0.02106 0.02108 0.02112 0.02114 0.02117 0.02118 0.02122 0.02757 0.15726 0.15990 0.15999 0.16000 0.16005 0.16056 0.17393 0.19605 0.21819 0.22002 0.22195 0.23686 0.24299 0.24948 0.24996 0.25000 0.25023 0.25300 0.26493 0.31863 0.34364 0.34730 0.34762 0.34787 0.34918 0.34992 0.35136 0.35398 0.36856 0.41039 0.41802 0.41837 0.42648 0.44057 0.44852 0.45251 0.45737 0.45821 0.45994 0.46491 0.49198 0.50303 0.52457 RFO step: Lambda=-3.36382636D-07. 1 2 3 0.00290944 0.00000705 0.00000000 0.00000203 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.68069 3.39677 3.40192 3.40039 2.64190 2.69953 2.68180 2.66813 2.66923 2.66273 2.66845 2.65894 2.06376 2.68228 2.67128 2.66960 2.06894 2.67052 2.06699 2.67396 2.06963 2.67294 2.06948 2.06905 2.10863 2.03610 2.15352 2.09184 2.12262 2.03095 2.12541 2.07354 2.11929 2.09036 2.09315 2.09241 2.09757 2.08634 2.09180 2.10504 2.05453 2.11688 2.11175 2.09499 2.11403 2.07417 2.07121 2.10387 2.10798 2.07446 2.08297 2.12573 2.10303 2.08310 2.09701 2.10096 2.08545 2.09678 2.09120 2.09557 2.09640 -2.81625 0.38863 0.90633 -2.33205 0.05345 -3.08715 3.13412 -0.00648 3.08742 -0.04248 0.01104 -3.11886 3.05456 -0.07066 0.01500 -3.11022 -3.05461 0.07891 -0.00998 3.12354 0.00275 3.13942 -3.13986 -0.00319 -3.14119 -0.00600 -0.01133 3.12387 0.00416 -3.13834 -3.13250 0.00818 -0.01115 3.13137 3.13707 -0.00360 -0.00810 -3.13875 3.11709 -0.01357 -0.00203 3.14029 -3.13534 0.00698 -0.00348 -3.13793 3.12709 -0.00736 0.00864 -3.14010 -3.13368 0.00076 -0.00005 0.00006 -0.00015 -0.00004 -0.00011 0.00007 -0.00005 0.00006 0.00004 -0.00005 -0.00001 -0.00003 0.00002 -0.00001 0.00008 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00004 -0.00003 0.00003 -0.00007 0.00004 0.00001 -0.00005 0.00004 0.00005 -0.00005 0.00000 -0.00005 0.00008 -0.00003 0.00005 0.00002 -0.00007 0.00003 -0.00007 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00005 -0.00005 -0.00005 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 0.00000 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 -0.00060 -0.00009 -0.00040 -0.00039 -0.00018 0.00015 -0.00005 0.00013 -0.00010 -0.00005 -0.00001 -0.00001 0.00000 -0.00024 0.00017 -0.00007 -0.00009 0.00004 -0.00009 -0.00008 -0.00004 -0.00017 -0.00004 -0.00005 -0.00021 0.00028 -0.00009 -0.00020 -0.00012 0.00007 0.00008 -0.00034 0.00011 0.00022 0.00018 -0.00027 0.00009 0.00013 0.00008 -0.00020 0.00011 0.00018 -0.00029 -0.00010 -0.00020 0.00029 -0.00005 -0.00007 0.00012 -0.00008 0.00014 -0.00006 0.00001 0.00008 -0.00009 0.00001 0.00004 -0.00004 0.00003 -0.00003 -0.00001 0.00052 0.00068 -0.00174 -0.00156 0.00021 0.00030 0.00006 0.00015 -0.00026 -0.00058 -0.00011 -0.00043 -0.00005 -0.00030 -0.00024 -0.00048 0.00006 0.00001 0.00022 0.00018 -0.00004 0.00001 -0.00013 -0.00008 0.00001 0.00000 0.00034 0.00032 -0.00004 0.00003 -0.00010 -0.00003 0.00012 0.00005 0.00014 0.00007 0.00009 -0.00001 0.00033 0.00023 -0.00006 -0.00006 -0.00001 -0.00002 0.00006 -0.00006 0.00017 0.00005 -0.00008 0.00004 -0.00008 0.00005 0.00005 0.00028 -0.00038 0.00005 -0.00018 0.00015 -0.00011 0.00012 0.00019 -0.00011 0.00004 -0.00007 0.00009 0.00004 0.00025 -0.00001 0.00010 0.00004 0.00008 0.00015 0.00006 0.00015 0.00004 0.00006 0.00006 0.00021 -0.00012 -0.00010 0.00024 -0.00040 0.00015 0.00019 -0.00025 0.00006 0.00024 -0.00020 -0.00004 -0.00019 0.00024 -0.00004 0.00015 0.00012 -0.00027 0.00002 -0.00013 0.00012 -0.00002 0.00009 -0.00006 -0.00013 0.00014 -0.00001 -0.00009 0.00005 0.00004 0.00006 -0.00014 0.00008 0.00002 -0.00006 0.00004 0.00301 0.00314 -0.00357 -0.00367 0.00032 0.00012 0.00020 0.00000 -0.00012 -0.00009 0.00001 0.00003 0.00016 0.00018 0.00029 0.00031 -0.00022 0.00004 -0.00031 -0.00005 -0.00002 -0.00019 0.00018 0.00001 -0.00005 -0.00002 -0.00008 -0.00005 -0.00009 -0.00019 0.00008 -0.00003 -0.00005 0.00006 -0.00008 0.00003 -0.00013 0.00010 -0.00015 0.00008 0.00017 0.00018 -0.00009 -0.00008 0.00001 0.00020 -0.00022 -0.00003 -0.00003 -0.00022 -0.00004 -0.00023 -0.00055 0.00019 -0.00078 -0.00034 -0.00036 0.00031 -0.00017 0.00025 0.00009 -0.00016 0.00003 -0.00008 0.00009 -0.00020 0.00042 -0.00008 0.00001 0.00008 -0.00001 0.00007 0.00001 -0.00002 0.00000 0.00001 -0.00015 0.00049 -0.00021 -0.00030 0.00012 -0.00034 0.00023 -0.00015 -0.00014 0.00028 0.00042 -0.00047 0.00006 -0.00007 0.00031 -0.00025 0.00027 0.00029 -0.00056 -0.00008 -0.00033 0.00041 -0.00007 0.00002 0.00005 -0.00020 0.00027 -0.00007 -0.00007 0.00013 -0.00006 0.00007 -0.00011 0.00004 0.00005 -0.00008 0.00003 0.00353 0.00382 -0.00531 -0.00523 0.00053 0.00043 0.00026 0.00015 -0.00037 -0.00067 -0.00010 -0.00040 0.00010 -0.00012 0.00005 -0.00016 -0.00016 0.00005 -0.00009 0.00012 -0.00007 -0.00018 0.00005 -0.00007 -0.00003 -0.00002 0.00026 0.00027 -0.00013 -0.00017 -0.00002 -0.00006 0.00007 0.00011 0.00006 0.00010 -0.00004 0.00008 0.00018 0.00030 0.00012 0.00012 -0.00010 -0.00010 0.00007 0.00014 -0.00005 0.00002 -0.00011 -0.00018 -0.00012 -0.00018 3.68014 3.39696 3.40113 3.40005 2.64154 2.69984 2.68163 2.66838 2.66931 2.66257 2.66847 2.65887 2.06385 2.68207 2.67170 2.66952 2.06895 2.67060 2.06698 2.67402 2.06964 2.67292 2.06948 2.06906 2.10848 2.03659 2.15331 2.09154 2.12274 2.03062 2.12563 2.07339 2.11915 2.09064 2.09357 2.09194 2.09763 2.08627 2.09211 2.10479 2.05480 2.11717 2.11119 2.09491 2.11370 2.07457 2.07115 2.10389 2.10804 2.07426 2.08324 2.12566 2.10296 2.08322 2.09695 2.10103 2.08534 2.09682 2.09125 2.09548 2.09643 -2.81272 0.39244 0.90102 -2.33728 0.05398 -3.08673 3.13438 -0.00634 3.08705 -0.04315 0.01094 -3.11925 3.05467 -0.07078 0.01506 -3.11039 -3.05477 0.07896 -0.01007 3.12367 0.00268 3.13924 -3.13982 -0.00325 -3.14122 -0.00602 -0.01107 3.12414 0.00403 -3.13851 -3.13252 0.00813 -0.01107 3.13148 3.13714 -0.00350 -0.00814 -3.13867 3.11726 -0.01327 -0.00191 3.14042 -3.13545 0.00688 -0.00341 -3.13779 3.12703 -0.00735 0.00853 -3.14028 -3.13380 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000034 0.009611 0.002909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.151694e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 17 11 8 10 12 6 7 8 9 13 14 10 11 18 12 12 15 19 16 20 17 21 17 22 23 1.9477 1.7975 1.8002 1.7994 1.398 1.4285 1.4191 1.4119 1.4125 1.4091 1.4121 1.4071 1.0921 1.4194 1.4136 1.4127 1.0948 1.4132 1.0938 1.415 1.0952 1.4145 1.0951 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 5 5 8 5 5 13 2 2 6 6 6 11 3 3 8 1 1 9 4 4 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 9 9 13 14 14 6 10 10 11 18 18 8 12 12 9 12 12 10 11 11 15 19 19 16 20 20 17 21 21 17 22 22 16 23 23 120.8154 116.66 123.3875 119.8538 121.6173 116.365 121.7767 118.8049 121.4264 119.7687 119.9285 119.8862 120.1818 119.5384 119.8512 120.6098 117.7162 121.2883 120.9946 120.0341 121.1249 118.841 118.6717 120.543 120.7786 118.858 119.3452 121.7951 120.4948 119.3527 120.1496 120.3762 119.4874 120.1364 119.8169 120.0672 120.1147 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 6 6 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 2 2 6 6 6 6 18 18 3 3 8 8 1 1 9 9 7 7 19 19 7 7 20 20 13 13 21 21 14 14 22 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 13 14 2 10 2 10 11 18 11 18 15 19 15 19 16 20 16 20 3 12 3 12 1 12 1 12 4 11 4 11 4 10 4 10 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 -161.3594 22.2667 51.9289 -133.6167 3.0624 -176.8808 179.5717 -0.3715 176.8962 -2.4338 0.6327 -178.6973 175.0136 -4.0485 0.8595 -178.2026 -175.0165 4.521 -0.5717 178.9658 0.1574 179.8756 -179.9008 -0.1826 -179.977 -0.3436 -0.6489 178.9844 0.2384 -179.8138 -179.4789 0.4689 -0.6387 179.4141 179.7411 -0.2061 -0.4639 -179.8374 178.5959 -0.7775 -0.116 179.9256 -179.6418 0.3998 -0.1996 -179.7903 179.1689 -0.4218 0.4951 -179.9144 -179.5467 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.39079999999984 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0.81394 0.77545 0.22607 0.79211 0.92987 0.84475 -0.10491 -0.16296 0.18072 1.17442 0.81397 0.77637 0.30913 0.79509 0.81573 0.93891 -0.04887 0.14627 -0.07688 1.17422 0.81389 0.73260 0.70269 0.93831 0.82171 0.88175 0.12926 -0.00274 0.24260 1.17426 0.81406 0.74789 0.49932 0.93073 0.90621 0.82449 0.12426 0.07258 0.23145 1.17427 0.81389 0.74097 0.60899 0.86910 0.88522 0.87058 -0.05679 -0.10015 0.22743 1.17440 0.81395 0.73513 0.69729 0.93611 0.79517 0.84103 0.04356 -0.09371 0.25623 1.17424 0.81393 0.73586 0.65637 0.83062 0.91398 0.88902 -0.02871 -0.07412 0.22103 1.17431 0.81409 0.75140 0.51355 0.93347 0.81324 0.90237 0.13327 0.22088 0.11520 1.17434 0.81408 0.75298 0.54068 0.90290 0.80406 0.93102 0.05316 0.21943 0.19891 1.17440 0.81413 0.75706 0.51448 0.89931 0.78276 0.93509 -0.02913 0.21738 0.13694 1.17440 0.81414 0.75828 0.50775 0.91907 0.77801 0.91995 0.09536 0.19192 0.03242 1.17438 0.81416 0.75503 0.52322 0.92524 0.79357 0.90470 0.13405 0.22016 0.00137 0.50667 0.19156 0.51486 0.20904 0.51277 0.21853 0.51717 0.24476 0.51740 0.24482 0.51777 0.24477 -3.3950 -1.0891 0.6344 3.6214 -121.0446 -131.2959 -122.3397 4.6651 0.1862 -1.3148 3.8488 -6.4025 2.5536 4.6651 0.1862 -1.3148 -332.9388 4.4224 24.0024 -80.8733 -9.6276 2.2848 -103.8022 2.4652 9.9470 7.9787 -6238.8716 -2255.4782 -490.6026 108.6541 190.4476 -28.8913 252.5253 158.5917 263.0524 -1511.8343 -1132.6383 -481.5777 54.3479 57.6721 10.7207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.39079999999984 AuxInfo=1/0/N:17,15,16,13,14,9,7,11,6,12,8,10,1,4,2,3,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s2s6;s6;s3s8;s1s9;s4s10s11;s7;s7;s13;s14;s15s16;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564058 0.000000 5.722433 3.236983 0.000000 3.357594 5.587751 3.216096 0.000000 5.353850 2.931631 5.173812 6.033854 0.000000 4.218358 2.775455 4.105443 4.638814 1.398034 0.000000 5.586117 4.295096 6.476710 6.933808 1.428529 2.457915 0.000000 4.767445 1.797492 2.782312 4.114098 2.397689 1.419146 3.703571 0.000000 2.884911 4.094675 4.623298 4.117966 2.473959 1.411915 2.944065 2.449966 0.000000 4.257477 2.805674 1.800218 2.794507 3.697396 2.449056 4.892015 1.412082 2.823092 0.000000 1.947738 4.617627 4.101445 2.804585 3.742391 2.440420 4.342564 2.820412 1.407052 2.438984 0.000000 2.941378 4.126722 2.792706 1.799408 4.234904 2.839452 5.162650 2.459637 2.454892 1.419400 1.413582 0.000000 5.468026 5.045348 6.923175 7.067255 2.480213 3.071099 1.412495 4.295646 3.207291 5.311055 4.474165 5.396331 0.000000 6.503698 5.159247 7.544861 8.037559 2.411206 3.578012 1.409054 4.774768 4.009117 5.997539 5.406176 6.274792 2.465113 0.000000 6.299812 6.398725 8.327232 8.285111 3.752507 4.436675 2.430144 5.700880 4.398501 6.694155 5.625331 6.673270 1.412691 2.832678 0.000000 7.215837 6.488045 8.848608 9.124438 3.708748 4.801197 2.429940 6.068947 5.012843 7.249063 6.390307 7.399818 2.835212 1.413176 2.448117 0.000000 7.125217 7.022712 9.196252 9.236523 4.233215 5.150267 2.808534 6.459798 5.175562 7.550955 6.485929 7.574476 2.454931 2.453431 1.414997 1.414459 0.000000 2.966453 4.948523 5.715257 4.976556 2.734684 2.173202 2.656409 3.439581 1.092093 3.915073 2.171989 3.442541 2.773707 3.555165 3.721501 4.335866 4.406298 0.000000 5.082783 4.815007 6.358759 6.440562 2.732551 2.908605 2.183021 3.950031 2.986089 4.805102 4.046434 4.855486 1.094838 3.454094 2.185702 3.929820 3.450499 2.792332 0.000000 6.886835 5.006061 7.482159 8.183205 2.601525 3.773790 2.166207 4.802554 4.351648 6.042880 5.689314 6.432063 3.445377 1.093802 3.926144 2.195977 3.455121 4.045390 4.341909 0.000000 6.560620 7.122455 8.855025 8.633055 4.643545 5.161334 3.422800 6.366285 4.993211 7.246921 6.075168 7.130239 2.170705 3.927842 1.095199 3.442001 2.181371 4.318519 2.509864 5.021240 0.000000 8.061056 7.265669 9.711501 10.022312 4.580767 5.710727 3.422489 6.944188 5.931189 8.139363 7.293993 8.305147 3.930319 2.172535 3.441949 1.095120 2.180680 5.235914 5.024874 2.528655 4.349395 0.000000 7.916033 8.101113 10.269346 10.202845 5.327720 6.227638 3.903427 7.544696 6.174237 8.613166 7.442129 8.580138 3.445472 3.444805 2.180234 2.180259 1.094893 5.338966 4.354516 4.363246 2.513638 2.513618 0.000000 0.3234204 0.1864796 0.1231189 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= 199 199 199 199 199 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 38307 LenC2= 6726 LenP2D= 21376. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.33D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 199 199 199 199 199 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1928.42609409203 -1928.46894825214 -0.042854160109 -1928.57833966800 -0.109391415863 -1928.30327706040 0.275062607596 -1928.61827575975 -0.314998699345 -1928.64471949486 -0.026443735115 -1928.64570985350 -0.000990358631 -1928.64579037312 -0.000080519620 -1928.64579493468 -0.000004561565 -1928.64579637210 -0.000001437421 -1928.64579641703 -0.000000044931 -1928.64579643386 -0.000000016823 -1928.64579643408 -0.000000000218 -1928.64579643415 -0.000000000073 -1928.64579643409 0.000000000054 -1928.64579643 15 1.914348528272e+03 -7.426708789305e+03 2.145943429406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387135. IVT= 149627 IEndB= 149627 NGot= 939524096 MDV= 707636314 LenX= 707636314 LenY= 707593024 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.33568120e+00 -4.28473889e-01 2.49604083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.002799322 -0.016350713 0.003476302 -0.011143336 0.048419067 -0.010714097 0.037876627 0.032909093 -0.006089877 0.045628128 -0.021119630 0.006105613 -0.007067820 0.001217346 -0.000792931 0.009807349 0.007176033 -0.000945503 0.001400857 0.006480578 -0.009997112 0.003220961 -0.038877156 0.008309580 -0.007931278 -0.002729419 -0.000374783 -0.024051390 -0.021037054 0.003874762 -0.004472571 0.003506677 -0.000777772 -0.026782835 0.008958054 -0.002884019 0.003349015 0.000855458 0.003381901 -0.001131572 0.000421721 -0.001165087 -0.001200965 -0.004365764 0.010271933 -0.009401388 -0.001430099 -0.007530700 -0.010498742 -0.004396760 0.003123211 0.001370532 0.000536917 -0.000165647 0.003169584 0.000881223 0.002681574 0.001733496 0.001608508 -0.002257276 -0.000346404 -0.000898570 0.003105582 -0.002686220 -0.000340826 -0.001956025 -0.003641350 -0.001424682 0.001320371 0.048419067 0.013394605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1928.66373236359 -1928.66375054485 -0.000018181261 -1928.66374989995 0.000000644902 -1928.66375078553 -0.000000885584 -1928.66375081165 -0.000000026119 -1928.66375082189 -0.000000010237 -1928.66375082224 -0.000000000352 -1928.66375082229 -0.000000000053 -1928.66375082232 -0.000000000032 -1928.66375082 9 1.913259770665e+03 -7.360441911139e+03 2.113471414696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387135. IVT= 149627 IEndB= 149627 NGot= 939524096 MDV= 707636314 LenX= 707636314 LenY= 707593024 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728988 -100.727719 -100.725103 -18.831729 -10.013169 -10.007075 -10.001956 -9.998361 -9.997289 -9.990027 -9.949378 -9.931511 -9.930663 -9.929708 -9.928568 -9.925639 -9.207826 -9.206569 -9.203824 -7.034383 -7.033069 -7.030394 -7.019731 -7.018747 -7.018426 -7.017602 -7.015770 -7.014710 -1.016078 -0.866992 -0.821213 -0.807139 -0.795808 -0.781957 -0.761950 -0.712475 -0.701007 -0.691551 -0.674526 -0.606050 -0.580835 -0.570099 -0.550440 -0.515808 -0.493204 -0.475066 -0.457749 -0.440271 -0.429181 -0.418055 -0.413543 -0.408702 -0.398529 -0.392100 -0.383641 -0.366758 -0.359559 -0.343294 -0.338209 -0.330396 -0.322457 -0.305303 -0.303867 -0.299268 -0.293977 -0.275898 -0.272788 -0.262268 -0.250549 -0.244849 -0.235929 -0.217715 -0.094794 -0.080438 -0.072625 -0.059511 -0.052506 -0.050747 -0.008709 0.003133 0.039433 0.042906 0.047690 0.055497 0.062035 0.077569 0.097398 0.115981 0.123316 0.132142 0.136546 0.141157 0.167012 0.178539 0.192855 0.200513 0.208898 0.218410 0.235301 0.244967 0.257282 0.265421 0.269381 0.288850 0.303892 0.315584 0.320258 0.323713 0.328351 0.334878 0.337897 0.342115 0.349116 0.349479 0.351004 0.362215 0.370386 0.371023 0.375436 0.378516 0.386414 0.392619 0.404879 0.412032 0.417467 0.426322 0.438463 0.447327 0.458960 0.467359 0.484094 0.490462 0.506223 0.508321 0.519269 0.535014 0.573199 0.581307 0.594952 0.603846 0.611390 0.613785 0.629460 0.643954 0.648935 0.660133 0.688791 0.694878 0.712366 0.718784 0.728100 0.739691 0.766699 0.776119 0.861871 0.875087 0.886555 0.895764 0.901063 0.911861 0.924841 0.935918 0.968542 0.990099 1.003102 1.024240 1.045198 1.069091 1.094026 1.149579 1.154979 1.198206 1.223938 1.270414 1.300710 1.344527 1.463352 1.779019 5.827605 5.831536 5.862510 5.866617 5.882765 5.889069 5.896258 5.908180 5.968050 7.685524 8.739173 8.881110 8.940972 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9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21579 0.78956 1.38398 0.92167 1.34431 0.51691 0.17379 0.53062 0.02371 0.00680 0.02037 0.74385 1.22399 0.97506 1.00943 1.09828 0.91522 1.80367 1.78176 1.80161 0.22676 0.22894 0.22765 0.94092 0.65683 0.90624 0.91804 0.55184 0.94185 0.74385 1.22399 0.97506 1.00955 1.09805 0.91671 1.78985 1.79486 1.80233 0.22812 0.22768 0.22756 0.76183 0.82614 0.91569 0.68623 0.77246 0.95479 0.74385 1.22399 0.97507 1.00946 1.09730 0.91885 1.78347 1.80133 1.80228 0.22868 0.22700 0.22753 0.67989 0.91056 0.91551 0.57794 0.87643 0.95225 1.13227 0.85939 0.94138 0.90592 0.96043 1.21382 1.27529 0.15849 0.39293 0.44201 1.17440 0.81399 0.77418 0.25256 0.78695 0.92136 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0.24948 0.51477 0.24941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Cl Cl Cl O C C C C C C C C C C C C H H H H H H 0.072478 0.048080 0.045249 0.048634 -0.281943 0.513338 0.346626 -0.354626 -0.320632 -0.008596 -0.173307 -0.110887 -0.356450 -0.376477 -0.199507 -0.191118 -0.242316 0.302963 0.267780 0.263589 0.235544 0.235762 0.235814 0.00000 -1.50666945e+00 -5.72577452e-01 2.83110000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8296 -1.4553 0.7196 4.1595 -121.8223 -132.0617 -122.8296 4.4521 0.2230 -0.9952 3.7489 -6.4905 2.7416 4.4521 0.2230 -0.9952 -353.5977 1.1607 24.6027 -84.0866 -13.5458 3.1611 -109.3602 1.9835 9.9622 7.5545 -6487.2402 -2380.3852 -483.8277 110.4565 189.1879 -43.3250 240.4267 154.2321 252.0648 -1577.0187 -1173.8822 -507.0468 49.7551 57.3488 8.3421 0 -1928.6637508 7.697E-9 7.059E-5 2.7872216,-4.8255423,2.0383208,3.3100561,0.1657788,-0.7399221 C01 [X(C12H6Br1Cl3O1)] -1.5066694 -0.5725775 0.28311 @ 0.000000603 0.000045155 -0.000010743 0.000007703 0.000061825 -0.000007390 -0.000139951 -0.000069094 0.000006643 -0.000047159 -0.000015688 -0.000003122 0.000115660 -0.000102465 -0.000164437 -0.000117506 0.000225202 0.000026596 -0.000108134 -0.000023598 0.000088322 -0.000016647 -0.000151237 0.000048233 0.000131650 -0.000010940 -0.000023148 0.000191442 0.000084831 -0.000016029 -0.000074956 -0.000210479 0.000034202 0.000014201 0.000129042 -0.000029181 -0.000012787 -0.000030803 0.000027592 0.000076718 0.000068699 -0.000013509 0.000046940 0.000001183 0.000018799 -0.000009142 -0.000007448 0.000023167 -0.000015407 -0.000000095 -0.000021509 -0.000031798 0.000001773 0.000004549 0.000008930 -0.000001245 0.000008962 -0.000012777 -0.000001562 -0.000008483 -0.000005377 0.000000352 0.000007387 0.000002560 0.000003997 -0.000007538 -0.000004767 0.000002592 0.000010636 346.39079999999984 AuxInfo=1/0/N:17,15,16,13,14,9,7,11,6,12,8,10,1,4,2,3,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s2s6;s6;s3s8;s1s9;s4s10s11;s7;s7;s13;s14;s15s16;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000187681 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H6BrCl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.39079999999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,7,11,6,12,8,10,1,4,2,3,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s2s6;s6;s3s8;s1s9;s4s10s11;s7;s7;s13;s14;s15s16;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18762.inp" -scrdir="/scratch/" chk=000187681-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 000187681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000078 0.083838 0.025333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.150332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.0469116116 207 463 207 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.39079999999984 AuxInfo=1/0/N:17,15,16,13,14,9,7,11,6,12,8,10,1,4,2,3,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s2s6;s6;s3s8;s1s9;s4s10s11;s7;s7;s13;s14;s15s16;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564059 0.000000 5.722434 3.236983 0.000000 3.357594 5.587751 3.216096 0.000000 5.353850 2.931632 5.173813 6.033855 0.000000 4.218358 2.775455 4.105443 4.638814 1.398034 0.000000 5.586117 4.295097 6.476711 6.933808 1.428529 2.457915 0.000000 4.767445 1.797493 2.782312 4.114098 2.397689 1.419146 3.703571 0.000000 2.884911 4.094676 4.623299 4.117967 2.473959 1.411915 2.944065 2.449966 0.000000 4.257478 2.805674 1.800218 2.794508 3.697397 2.449056 4.892015 1.412082 2.823093 0.000000 1.947739 4.617627 4.101446 2.804585 3.742390 2.440419 4.342564 2.820411 1.407052 2.438984 0.000000 2.941379 4.126722 2.792706 1.799408 4.234904 2.839452 5.162650 2.459636 2.454892 1.419400 1.413582 0.000000 5.468026 5.045348 6.923176 7.067255 2.480213 3.071099 1.412495 4.295647 3.207290 5.311056 4.474165 5.396332 0.000000 6.503698 5.159248 7.544862 8.037559 2.411206 3.578013 1.409054 4.774769 4.009117 5.997540 5.406176 6.274792 2.465113 0.000000 6.299812 6.398725 8.327233 8.285111 3.752507 4.436675 2.430144 5.700881 4.398500 6.694155 5.625331 6.673270 1.412690 2.832678 0.000000 7.215837 6.488045 8.848608 9.124438 3.708748 4.801197 2.429939 6.068947 5.012843 7.249063 6.390307 7.399818 2.835211 1.413175 2.448117 0.000000 7.125217 7.022712 9.196253 9.236524 4.233215 5.150268 2.808534 6.459799 5.175561 7.550955 6.485929 7.574476 2.454930 2.453431 1.414997 1.414459 0.000000 2.966453 4.948524 5.715258 4.976556 2.734683 2.173202 2.656409 3.439581 1.092093 3.915073 2.171989 3.442541 2.773707 3.555165 3.721501 4.335866 4.406298 0.000000 5.082783 4.815007 6.358759 6.440562 2.732551 2.908605 2.183021 3.950031 2.986089 4.805102 4.046434 4.855486 1.094839 3.454094 2.185702 3.929820 3.450499 2.792332 0.000000 6.886835 5.006061 7.482160 8.183205 2.601525 3.773790 2.166206 4.802554 4.351648 6.042880 5.689314 6.432063 3.445377 1.093802 3.926143 2.195976 3.455121 4.045390 4.341908 0.000000 6.560620 7.122456 8.855026 8.633056 4.643545 5.161334 3.422800 6.366285 4.993211 7.246922 6.075168 7.130239 2.170705 3.927842 1.095199 3.442001 2.181371 4.318519 2.509865 5.021240 0.000000 8.061056 7.265669 9.711501 10.022312 4.580767 5.710728 3.422489 6.944188 5.931188 8.139363 7.293993 8.305147 3.930319 2.172535 3.441949 1.095121 2.180681 5.235914 5.024874 2.528655 4.349395 0.000000 7.916033 8.101113 10.269346 10.202845 5.327719 6.227637 3.903427 7.544696 6.174236 8.613166 7.442128 8.580138 3.445472 3.444804 2.180234 2.180259 1.094893 5.338966 4.354516 4.363245 2.513637 2.513618 0.000000 C12H6BrCl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.39079999999984 AuxInfo=1/0/N:17,15,16,13,14,9,7,11,6,12,8,10,1,4,2,3,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s2s6;s6;s3s8;s1s9;s4s10s11;s7;s7;s13;s14;s15s16;s9;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3234204 0.1864796 0.1231189 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= 7875 NPrTT= 38307 LenC2= 6726 LenP2D= 21376. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 3.33D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 199 199 199 199 199 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1928.46548169420 -1928.49868379237 -0.033202098173 -1928.59463174559 -0.095947953227 -1928.37775232105 0.216879424542 -1928.64352564187 -0.265773320817 -1928.66248909570 -0.018963453831 -1928.66360988726 -0.001120791561 -1928.66369780590 -0.000087918636 -1928.66370341019 -0.000005604291 -1928.66370495119 -0.000001541003 -1928.66370498992 -0.000000038733 -1928.66370501546 -0.000000025534 -1928.66370501598 -0.000000000523 -1928.66370501608 -0.000000000100 -1928.66370501607 0.000000000010 -1928.66370502 15 1.913259773294e+03 -7.360441539967e+03 2.113471150045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387467. IVT= 149959 IEndB= 149959 NGot= 939524096 MDV= 707635982 LenX= 707635982 LenY= 707592692 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236244815. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.35D-14 1.39D-09 XBig12= 4.86D+02 1.31D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.35D-14 1.39D-09 XBig12= 8.88D+01 1.84D+00. 69 vectors produced by pass 2 Test12= 1.35D-14 1.39D-09 XBig12= 1.32D+00 2.74D-01. 69 vectors produced by pass 3 Test12= 1.35D-14 1.39D-09 XBig12= 3.58D-03 6.51D-03. 63 vectors produced by pass 4 Test12= 1.35D-14 1.39D-09 XBig12= 1.12D-06 9.79D-05. 20 vectors produced by pass 5 Test12= 1.35D-14 1.39D-09 XBig12= 2.12D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.39D-09 XBig12= 3.57D-14 1.49D-08. 1 vectors produced by pass 7 Test12= 1.35D-14 1.39D-09 XBig12= 1.06D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.525 11.369 197.431 11.443 -9.762 97.256 427.106 19.369 381.069 33.262 -30.969 179.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.600S 2017-10-11T22:03:51.000+02:00 -100.72899 -100.72773 -100.72511 -18.83173 -10.01317 -10.00708 -10.00196 -9.99836 -9.99729 -9.99002 -9.94938 -9.93151 -9.93066 -9.92971 -9.92857 -9.92564 -9.20782 -9.20658 -9.20383 -7.03438 -7.03308 -7.03040 -7.01973 -7.01874 -7.01843 -7.01761 -7.01577 -7.01471 -1.01608 -0.86699 -0.82122 -0.80714 -0.79580 -0.78196 -0.76195 -0.71248 -0.70101 -0.69155 -0.67453 -0.60605 -0.58083 -0.57010 -0.55044 -0.51580 -0.49320 -0.47506 -0.45775 -0.44027 -0.42918 -0.41806 -0.41354 -0.40870 -0.39853 -0.39210 -0.38364 -0.36676 -0.35956 -0.34330 -0.33821 -0.33040 -0.32246 -0.30530 -0.30387 -0.29927 -0.29398 -0.27590 -0.27279 -0.26227 -0.25055 -0.24485 -0.23593 -0.21772 -0.09480 -0.08044 -0.07262 -0.05951 -0.05250 -0.05075 -0.00871 0.00313 0.03945 0.04292 0.04767 0.05550 0.06205 0.07757 0.09740 0.11599 0.12332 0.13214 0.13655 0.14116 0.16701 0.17855 0.19287 0.20051 0.20891 0.21842 0.23532 0.24495 0.25728 0.26540 0.26932 0.28886 0.30390 0.31558 0.32026 0.32370 0.32836 0.33488 0.33793 0.34212 0.34912 0.34948 0.35100 0.36221 0.37040 0.37100 0.37543 0.37852 0.38642 0.39262 0.40487 0.41203 0.41746 0.42633 0.43846 0.44731 0.45896 0.46735 0.48408 0.49048 0.50621 0.50834 0.51927 0.53502 0.57319 0.58129 0.59496 0.60382 0.61139 0.61379 0.62946 0.64392 0.64894 0.66013 0.68878 0.69488 0.71234 0.71876 0.72811 0.73966 0.76672 0.77610 0.86186 0.87509 0.88655 0.89574 0.90106 0.91186 0.92483 0.93593 0.96854 0.99009 1.00310 1.02424 1.04516 1.06910 1.09402 1.14965 1.15500 1.19820 1.22395 1.27042 1.30075 1.34451 1.46334 1.77901 5.82758 5.83153 5.86251 5.86663 5.88275 5.88904 5.89625 5.90819 5.96802 7.68554 8.73916 8.88111 8.94095 22.20469 22.27763 22.49381 22.49540 22.52961 22.53630 22.60673 22.61576 22.63052 22.66047 22.74403 22.75204 41.54721 217.58483 217.77639 217.85257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Cl Cl Cl O C C C C C C C C C C C C H H H H H H 0.072426 0.048095 0.045246 0.048667 -0.282005 0.513397 0.346717 -0.354583 -0.320730 -0.008678 -0.173116 -0.110980 -0.356445 -0.376454 -0.199515 -0.191086 -0.242324 0.302981 0.267736 0.263574 0.235542 0.235734 0.235800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Cl Cl Cl O C C C C C C C C C C C C 0.072426 0.048095 0.045246 0.048667 -0.282005 0.513397 0.346717 -0.354583 -0.017748 -0.008678 -0.173116 -0.110980 -0.088710 -0.112880 0.036027 0.044648 -0.006523 0.00000 -1.47220085e+00 -7.09957931e-01 7.81187029e-02 2.51525323e+02 1.13694118e+01 1.97430689e+02 1.14431790e+01 -9.76223963e+00 9.72556028e+01 -4.2864 -0.0022 -0.0019 -0.0014 1.7154 5.2945 20.6766 33.0147 52.1238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6130 32.9909 52.1213 64.1102 78.2677 145.5912 152.1047 166.2390 191.0114 209.3394 233.5026 256.7687 258.4286 317.5701 332.4078 339.4877 410.0929 439.3128 493.9523 507.2245 523.2002 532.6998 599.4031 608.8800 632.7959 678.0011 692.7936 717.8542 756.8805 768.2275 795.6013 835.4434 867.6444 912.5688 918.9388 970.9327 987.9726 992.4555 1019.4308 1043.5409 1077.0007 1155.6629 1165.7060 1172.7608 1184.4271 1239.7938 1306.2250 1320.5417 1355.1255 1382.4374 1405.1332 1441.2963 1470.8143 1538.0755 1564.1933 1596.8673 1606.7605 3136.2145 3144.9590 3157.5926 3167.8330 3178.1776 3181.0448 8.0050 4.7560 7.1696 11.9475 25.6855 15.3161 9.9767 8.9906 17.4275 29.9293 8.4027 21.4325 6.5818 7.5126 22.8831 11.7776 2.8999 6.0320 9.9035 4.0516 5.0210 10.4743 10.1926 6.5213 7.6303 7.6687 2.2616 5.1437 4.4186 2.1454 7.2316 1.2683 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