Gaussian 09 GINC-KIMIK2070 CBGUSER 000226047 EM64L-G09RevD.01 9-Dec-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 213.57619999999991 0 1 AuxInfo=1/0/N:12,14,11,9,10,13,15,7,5,6,8,1,4,2,3/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s10s11;s8;s9s13;s1s7;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10500.inp" -scrdir="/scratch/" chk=000226047.chk nprocshared=4 mem=3GB #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 000226047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 4 4 8 6 7 9 8 10 11 15 13 14 16 12 17 12 18 19 14 20 21 22 23 1.7931 1.2225 1.2198 1.4815 1.4259 1.4411 1.4295 1.4372 1.4307 1.3772 1.4971 1.3843 1.3748 1.0934 1.3707 1.0973 1.4221 1.0905 1.0915 1.4148 1.0978 1.0909 1.1092 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 2 2 3 6 6 7 5 5 8 5 5 11 4 4 6 5 5 14 6 6 12 7 7 12 10 10 11 8 8 14 9 9 13 1 1 1 7 7 22 4 4 4 5 5 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 15 15 15 3 8 8 7 9 9 8 10 10 11 15 15 6 13 13 14 16 16 12 17 17 12 18 18 11 19 19 14 20 20 13 21 21 7 22 23 22 23 23 123.96 116.6672 119.366 119.0256 119.4265 121.5455 117.7598 118.9607 123.2734 120.1857 120.6975 119.1163 122.2328 116.3262 121.4405 121.2039 119.2175 119.5745 120.7502 119.313 119.9356 120.4581 121.0928 118.4488 120.6043 120.6697 118.726 120.0768 120.427 119.4958 120.0844 120.9519 118.9628 109.3056 107.1092 107.7748 112.549 112.535 107.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 5 11 11 11 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 20 20 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 14 14 14 14 6 13 6 13 8 10 8 10 11 15 11 15 14 16 14 16 4 13 4 13 12 17 12 17 12 18 12 18 1 22 23 1 22 23 14 20 14 20 13 21 13 21 11 19 11 19 10 19 10 19 9 21 9 21 -159.2134 20.5344 21.6912 -158.561 179.7904 -1.0779 -0.7517 178.3801 1.5031 -178.2384 -177.9429 2.3156 0.138 -179.1254 179.5818 0.3185 -179.1539 1.1111 1.7547 -177.9803 0.0966 179.7115 179.1776 -1.2074 -0.931 178.8773 178.8146 -1.3772 -74.3453 166.7746 45.3612 105.9105 -12.9696 -134.383 179.4171 -0.8081 -0.8329 178.9419 0.1667 -179.5008 179.4275 -0.2401 0.4984 -179.5767 -179.1142 0.8107 -0.0766 179.9971 -179.8898 0.1838 0.1783 179.8525 -179.5986 0.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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= 6105 NPrTT= 31214 LenC2= 5581 LenP2D= 19121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.92D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00572 0.00822 0.01509 0.01542 0.01675 0.01691 0.01756 0.01908 0.01974 0.02008 0.02025 0.02097 0.02109 0.02139 0.02184 0.02237 0.02280 0.05015 0.07408 0.09426 0.13697 0.15505 0.15998 0.16000 0.16006 0.16013 0.16031 0.16092 0.18008 0.22077 0.22160 0.22486 0.23075 0.23611 0.24783 0.25009 0.25023 0.25362 0.28566 0.32509 0.32696 0.32744 0.33579 0.33882 0.34423 0.34642 0.34710 0.34757 0.35149 0.35592 0.38389 0.38750 0.39875 0.41598 0.41753 0.43237 0.47772 0.47979 0.48632 0.49444 0.67639 0.74244 0.94963 RFO step: Lambda=-3.70798950D-07. 1 2 0.00077811 0.00000083 0.00000076 0.00000012 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 A38 A39 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 D53 D54 3.63729 2.44426 2.44481 2.81184 2.75367 2.73628 2.70725 2.73386 2.71445 2.64635 2.83379 2.64673 2.63901 2.06616 2.63779 2.05908 2.69054 2.07091 2.06884 2.68019 2.06513 2.06739 2.07498 2.07732 2.14428 2.05335 2.08535 2.08606 2.08952 2.10755 2.03585 2.07041 2.17630 2.08632 2.12472 2.07197 2.14314 2.00545 2.13458 2.11774 2.08315 2.08190 2.10334 2.08285 2.09691 2.10895 2.08701 2.08722 2.11069 2.08603 2.08642 2.09389 2.07357 2.11572 2.09475 2.10216 2.08627 1.95932 1.81179 1.80758 1.95339 1.99437 1.92375 -2.80054 0.34660 0.36227 -2.77378 -3.13614 -0.03062 -0.00583 3.09970 0.03555 -3.08585 -3.09464 0.06714 0.00115 -3.10996 3.13133 0.02021 -3.12548 0.01017 0.05463 -3.09291 0.00462 3.13243 3.10700 -0.04838 -0.01438 3.12698 3.10763 -0.03419 -1.32295 2.93082 0.72876 1.83868 -0.19074 -2.39280 3.12646 -0.01849 -0.00962 3.12862 -0.00027 -3.13635 3.11087 -0.02521 0.01696 -3.13475 -3.11073 0.02074 -0.01219 3.13952 3.12963 -0.00184 0.00440 3.14053 -3.13376 0.00237 -0.00001 -0.00015 -0.00021 0.00026 -0.00006 -0.00001 0.00000 -0.00014 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00009 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00009 0.00004 0.00006 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00013 -0.00024 -0.00025 0.00008 -0.00021 -0.00004 0.00001 -0.00004 -0.00002 -0.00007 -0.00016 -0.00008 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00008 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00005 0.00007 0.00000 -0.00008 0.00006 -0.00016 0.00010 0.00010 0.00003 -0.00012 -0.00008 0.00001 0.00007 0.00000 -0.00007 0.00007 -0.00008 0.00009 -0.00001 0.00000 0.00006 -0.00006 0.00010 0.00005 -0.00015 -0.00002 0.00012 -0.00010 -0.00022 -0.00003 -0.00029 0.00021 0.00018 0.00008 -0.00056 -0.00076 -0.00084 -0.00104 -0.00010 -0.00021 -0.00013 -0.00024 0.00022 0.00020 0.00026 0.00024 0.00000 0.00014 -0.00004 0.00011 -0.00001 0.00021 0.00010 0.00032 0.00017 0.00025 0.00005 0.00013 -0.00019 0.00003 -0.00018 0.00005 0.00028 0.00032 -0.00012 0.00027 0.00031 -0.00014 0.00006 0.00022 -0.00014 0.00002 0.00008 0.00012 -0.00007 -0.00003 -0.00014 -0.00012 -0.00022 -0.00019 0.00015 0.00013 -0.00007 -0.00010 -0.00001 -0.00005 -0.00017 -0.00021 0.00028 -0.00013 -0.00019 0.00079 -0.00002 0.00011 0.00003 -0.00014 0.00005 -0.00001 -0.00013 -0.00005 0.00002 -0.00004 -0.00004 -0.00005 -0.00004 -0.00001 0.00001 0.00008 -0.00008 0.00000 -0.00007 -0.00011 -0.00031 0.00026 0.00005 -0.00008 0.00009 -0.00001 -0.00008 0.00008 0.00001 -0.00001 0.00017 -0.00016 -0.00009 -0.00004 0.00012 -0.00008 0.00004 0.00005 -0.00005 -0.00009 0.00013 0.00004 -0.00007 0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00009 -0.00002 0.00002 0.00005 -0.00007 0.00007 -0.00035 -0.00022 -0.00004 0.00019 0.00030 -0.00199 -0.00110 -0.00175 -0.00086 -0.00020 0.00018 -0.00038 0.00000 -0.00028 -0.00010 -0.00010 0.00008 0.00050 0.00025 0.00031 0.00007 0.00077 -0.00018 0.00037 -0.00058 -0.00016 0.00012 0.00025 0.00053 0.00037 -0.00004 0.00019 -0.00021 -0.00031 0.00011 -0.00042 -0.00013 0.00029 -0.00024 -0.00025 -0.00054 0.00064 0.00034 -0.00004 -0.00015 0.00020 0.00009 0.00024 0.00016 -0.00003 -0.00011 -0.00035 -0.00027 0.00005 0.00013 -0.00052 -0.00042 -0.00022 -0.00011 0.00041 -0.00036 -0.00044 0.00087 -0.00023 0.00007 0.00004 -0.00018 0.00003 -0.00008 -0.00029 -0.00013 -0.00001 -0.00004 -0.00007 -0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00030 0.00022 0.00008 -0.00007 0.00013 -0.00006 0.00000 0.00008 -0.00007 0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00016 0.00005 0.00011 -0.00004 -0.00016 0.00020 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00003 0.00014 -0.00017 0.00000 0.00017 -0.00017 -0.00015 -0.00038 -0.00051 0.00017 0.00037 0.00038 -0.00256 -0.00187 -0.00259 -0.00190 -0.00029 -0.00003 -0.00051 -0.00025 -0.00006 0.00010 0.00015 0.00032 0.00049 0.00039 0.00027 0.00018 0.00076 0.00002 0.00048 -0.00026 0.00002 0.00037 0.00030 0.00066 0.00018 0.00000 0.00002 -0.00016 -0.00003 0.00044 -0.00054 0.00013 0.00060 -0.00038 -0.00018 -0.00032 0.00050 0.00036 0.00003 -0.00003 0.00013 0.00006 0.00010 0.00005 -0.00025 -0.00031 -0.00020 -0.00015 -0.00002 0.00003 -0.00053 -0.00046 -0.00039 -0.00032 3.63770 2.44389 2.44437 2.81271 2.75344 2.73635 2.70729 2.73368 2.71447 2.64627 2.83350 2.64660 2.63900 2.06612 2.63772 2.05906 2.69050 2.07092 2.06884 2.68021 2.06512 2.06739 2.07498 2.07725 2.14398 2.05357 2.08543 2.08599 2.08965 2.10749 2.03585 2.07050 2.17623 2.08637 2.12473 2.07191 2.14315 2.00543 2.13459 2.11758 2.08321 2.08201 2.10330 2.08270 2.09711 2.10892 2.08703 2.08723 2.11070 2.08607 2.08637 2.09392 2.07370 2.11556 2.09475 2.10233 2.08610 1.95918 1.81141 1.80707 1.95355 1.99474 1.92413 -2.80310 0.34473 0.35968 -2.77568 -3.13643 -0.03065 -0.00633 3.09945 0.03549 -3.08574 -3.09449 0.06746 0.00164 -3.10957 3.13160 0.02039 -3.12472 0.01019 0.05510 -3.09317 0.00464 3.13279 3.10730 -0.04773 -0.01420 3.12698 3.10764 -0.03435 -1.32298 2.93126 0.72822 1.83881 -0.19014 -2.39317 3.12628 -0.01881 -0.00912 3.12898 -0.00023 -3.13638 3.11100 -0.02515 0.01706 -3.13470 -3.11099 0.02044 -0.01239 3.13938 3.12961 -0.00181 0.00387 3.14007 -3.13414 0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000043 0.005993 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.962121e-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 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 4 4 8 6 7 9 8 10 11 15 13 14 16 12 17 12 18 19 14 20 21 22 23 1.9248 1.2934 1.2937 1.488 1.4572 1.448 1.4326 1.4467 1.4364 1.4004 1.4996 1.4006 1.3965 1.0934 1.3959 1.0896 1.4238 1.0959 1.0948 1.4183 1.0928 1.094 1.098 1.0993 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 2 2 3 6 6 7 5 5 8 5 5 11 4 4 6 5 5 14 6 6 12 7 7 12 10 10 11 8 8 14 9 9 13 1 1 1 7 7 22 4 4 4 5 5 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 15 15 15 3 8 8 7 9 9 8 10 10 11 15 15 6 13 13 14 16 16 12 17 17 12 18 18 11 19 19 14 20 20 13 21 21 7 22 23 22 23 23 122.858 117.6482 119.4819 119.5225 119.7205 120.7538 116.6456 118.6259 124.6929 119.5376 121.7375 118.7151 122.7929 114.9037 122.3027 121.3376 119.3559 119.2838 120.5125 119.3388 120.144 120.8341 119.5769 119.589 120.9338 119.5209 119.5428 119.971 118.8067 121.222 120.0202 120.4448 119.5342 112.261 103.8078 103.5666 111.9208 114.2689 110.2226 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 5 11 11 11 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 20 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 14 14 14 6 13 6 13 8 10 8 10 11 15 11 15 14 16 14 16 4 13 4 13 12 17 12 17 12 18 12 18 1 22 23 1 22 23 14 20 14 20 13 21 13 21 11 19 11 19 10 19 10 19 9 21 9 -160.4591 19.8585 20.7566 -158.9258 -179.6876 -1.7544 -0.3338 177.5995 2.0371 -176.8059 -177.31 3.847 0.066 -178.1877 179.4118 1.1581 -179.0765 0.5826 3.13 -177.2109 0.2649 179.4747 178.0181 -2.7721 -0.824 179.163 178.054 -1.959 -75.7994 167.9237 41.7551 105.3484 -10.9285 -137.0971 179.1332 -1.0591 -0.5509 179.2568 -0.0152 -179.6995 178.2398 -1.4445 0.9715 -179.6079 -178.232 1.1886 -0.6982 179.8814 179.3148 -0.1056 0.2518 179.939 -179.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57619999999991 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7.538219 7.075012 6.618595 2.835538 4.231752 2.193674 5.188790 2.802405 4.915385 3.346983 4.565626 5.157035 4.120944 1.099270 2.194254 5.984775 3.617319 5.481300 6.173486 4.590257 1.802370 0.000000 1.0429737 0.3308363 0.2635095 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 6105 NPrTT= 31214 LenC2= 5561 LenP2D= 18973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1087.92981867662 -1087.90652272806 0.023295948560 -1088.21562564727 -0.309102919211 -1088.21196315265 0.003662494614 -1088.23798625396 -0.026023101304 -1088.24953517251 -0.011548918547 -1088.25302523934 -0.003490066832 -1088.25327426951 -0.000249030169 -1088.25330331106 -0.000029041552 -1088.25330526282 -0.000001951765 -1088.25328548193 0.000019780896 -1088.25328579212 -0.000000310196 -1088.25328569582 0.000000096306 -1088.25328592022 -0.000000224405 -1088.25328592386 -0.000000003639 -1088.25328592425 -0.000000000392 -1088.25328592430 -0.000000000051 -1088.25328592432 -0.000000000020 -1088.25328592433 -0.000000000004 -1088.25328592 19 1.084976437801e+03 -4.613162160287e+03 1.412533279111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47222817e+00 3.08825141e-01 7.37590651e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016499521 0.020939240 -0.034404884 -0.070861316 0.053216346 -0.034812302 -0.009338461 -0.092387996 0.029800733 0.060506285 0.036252682 0.003465637 0.009517306 0.006052215 0.001270395 -0.013637850 -0.009766199 0.000272191 0.002791676 0.009275878 0.006895728 0.011212546 -0.000376663 0.000347299 0.017438573 -0.004152993 0.002839751 -0.020973016 -0.003616193 -0.003097712 -0.001119820 -0.014799029 0.000007417 0.015407750 -0.009772148 -0.000482305 -0.009571404 0.012287116 -0.000830330 -0.010586832 0.009587026 -0.000728797 -0.001175855 -0.011649141 0.033789752 -0.000379235 0.000384719 -0.000408994 0.005601424 0.002854646 0.000907344 0.004177258 0.000376007 0.000861370 -0.001306372 -0.002327919 -0.000294917 0.001455048 -0.003815165 0.000073072 0.000466142 0.002170554 0.000335135 -0.006204115 0.001284476 -0.002178080 0.000080746 -0.002017460 -0.003627500 0.092387996 0.020626949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.27403622307 -1088.27407795007 -0.000041727000 -1088.27407812041 -0.000000170340 -1088.27407838858 -0.000000268173 -1088.27407851469 -0.000000126115 -1088.27407853731 -0.000000022619 -1088.27407854376 -0.000000006446 -1088.27407854400 -0.000000000246 -1088.27407854401 -0.000000000007 -1088.27407854402 -0.000000000006 -1088.27407854 10 1.084021361980e+03 -4.570824682401e+03 1.392011336933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 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 -100.694447 -18.803762 -18.802472 -14.215290 -9.986070 -9.976108 -9.960686 -9.954587 -9.951069 -9.946275 -9.943042 -9.940979 -9.937706 -9.934524 -9.930160 -9.172889 -6.998730 -6.985035 -6.984954 -1.112342 -0.955644 -0.837050 -0.797879 -0.770265 -0.751328 -0.711423 -0.706758 -0.649255 -0.632494 -0.593144 -0.581320 -0.537107 -0.494084 -0.493047 -0.479490 -0.470445 -0.467506 -0.445826 -0.435022 -0.412403 -0.408621 -0.397506 -0.389709 -0.382224 -0.369605 -0.366835 -0.336127 -0.329375 -0.322656 -0.288255 -0.271837 -0.263105 -0.262258 -0.258879 -0.254955 -0.239293 -0.229642 -0.145365 -0.101315 -0.075065 -0.056348 -0.012173 0.020170 0.049723 0.074317 0.085138 0.095946 0.108987 0.120371 0.122718 0.125259 0.128858 0.144174 0.150712 0.175768 0.182463 0.187566 0.205595 0.209103 0.225826 0.229931 0.233323 0.236933 0.252749 0.270593 0.277277 0.284099 0.295320 0.309139 0.316264 0.320435 0.330396 0.336024 0.341517 0.351331 0.356424 0.358644 0.367295 0.368812 0.380353 0.391861 0.395555 0.404784 0.419719 0.439891 0.455837 0.470225 0.479687 0.488723 0.493790 0.535467 0.537279 0.554630 0.558163 0.569042 0.583593 0.595489 0.605749 0.612428 0.634808 0.647161 0.674297 0.695602 0.709809 0.719112 0.732879 0.737817 0.758548 0.776599 0.794414 0.834326 0.856272 0.877924 0.902886 0.933705 0.947120 0.960762 0.972677 0.985816 1.006162 1.030766 1.067957 1.106374 1.123289 1.155990 1.179956 1.190313 1.225792 1.294535 1.316309 1.354415 1.428026 1.430845 1.549038 1.726631 5.899583 5.909990 5.921291 8.655893 22.228268 22.457624 22.533241 22.546893 22.582014 22.589979 22.632212 22.670594 22.687957 22.737578 22.764276 31.333798 41.447092 41.542972 217.528054 137.017155 29.116651 29.116815 22.047196 15.953987 15.957058 15.953990 15.953540 15.954270 15.953718 15.953612 15.954876 15.954367 15.955022 15.953760 21.398608 20.480027 20.497675 20.497811 2.492509 2.818489 1.529413 1.716977 2.000456 1.928254 1.964538 1.791257 1.970442 1.846775 1.506208 1.587424 1.879193 1.812058 1.463603 1.416420 1.604231 1.600149 2.209937 1.301297 1.345708 1.524674 1.437152 1.348546 1.347361 1.358314 1.438261 1.534268 1.516482 1.114617 1.328413 2.407060 2.138459 2.242326 2.310491 1.516017 2.498392 1.494375 2.296103 1.891450 1.464747 2.046381 1.838807 1.674823 2.872047 1.414410 1.315051 1.446876 1.846630 1.765889 1.228120 1.525311 1.305156 1.566626 1.527772 2.225941 1.357272 1.440616 1.545254 1.684322 1.565995 1.451510 1.381650 1.453821 1.366009 1.960064 1.402189 1.883907 1.626048 1.965211 1.436953 1.697897 1.569810 2.094894 2.061359 1.948923 1.512577 1.555374 1.888638 1.636838 2.166512 1.691017 2.416438 1.659824 1.733888 1.899714 2.322025 2.480224 1.792715 1.966449 2.178576 2.364605 1.965288 2.360684 1.871277 2.116596 2.509955 2.591914 2.704714 3.456667 2.773040 2.557812 2.856200 2.657537 2.562689 2.737697 2.907652 2.525538 2.083766 2.393000 2.593593 2.207619 2.827124 2.675961 2.637997 2.969483 2.869800 2.978609 2.914397 2.956822 3.378911 3.077773 2.761229 2.849718 2.683770 2.773488 2.841703 3.001241 2.849010 2.873806 2.730293 3.724499 3.014768 3.013197 4.831595 5.326066 16.520754 16.519746 16.567710 34.756889 57.411860 57.405562 57.407336 57.406352 57.402004 57.401761 57.401793 57.402283 57.397171 57.390116 57.378117 80.066781 105.851779 105.839156 561.711597 1.084021361980D+03 PT1595.100S Sat Dec 9 02:01:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N C C C C C C C C C C C H H H H H H H H -0.001746 -0.177614 -0.189247 0.028784 0.292365 0.228912 0.432649 0.190993 -0.381532 -0.371307 -0.434894 -0.248794 -0.390747 -0.248060 -0.875678 0.269407 0.296901 0.246652 0.241225 0.282274 0.243705 0.292035 0.273718 0.00000 -9.97611 -9.96069 -9.95459 -9.95107 -9.94628 -9.94304 -9.94098 -9.93771 -9.93452 -9.93016 -9.17289 -6.99873 -6.98503 -6.98495 -1.11234 -0.95564 -0.83705 -0.79788 -0.77026 -0.75133 -0.71142 -0.70676 -0.64926 -0.63249 -0.59314 -0.58132 -0.53711 -0.49408 -0.49305 -0.47949 -0.47045 -0.46751 -0.44583 -0.43502 -0.41240 -0.40862 -0.39751 -0.38971 -0.38222 -0.36960 -0.36684 -0.33613 -0.32938 -0.32266 -0.28825 -0.27184 -0.26311 -0.26226 -0.25888 -0.25495 -0.23929 -0.22964 -0.14536 -0.10131 -0.07507 -0.05635 -0.01217 0.02017 0.04972 0.07432 0.08514 0.09595 0.10899 0.12037 0.12272 0.12526 0.12886 0.14417 0.15071 0.17577 0.18246 0.18757 0.20559 0.20910 0.22583 0.22993 0.23332 0.23693 0.25275 0.27059 0.27728 0.28410 0.29532 0.30914 0.31626 0.32043 0.33040 0.33602 0.34152 0.35133 0.35642 0.35864 0.36730 0.36881 0.38035 0.39186 0.39555 0.40478 0.41972 0.43989 0.45584 0.47022 0.47969 0.48872 0.49379 0.53547 0.53728 0.55463 0.55816 0.56904 0.58359 0.59549 0.60575 0.61243 0.63481 0.64716 0.67430 0.69560 0.70981 0.71911 0.73288 0.73782 0.75855 0.77660 0.79441 0.83433 0.85627 0.87792 0.90289 0.93370 0.94712 0.96076 0.97268 0.98582 1.00616 1.03077 1.06796 1.10637 1.12329 1.15599 1.17996 1.19031 1.22579 1.29453 1.31631 1.35442 1.42803 1.43084 1.54904 1.72663 5.89958 5.90999 5.92129 8.65589 22.22827 22.45762 22.53324 22.54689 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22402 0.97417 1.01229 1.08109 0.93365 1.80051 1.79844 1.78810 0.22821 0.22825 0.22907 0.88661 0.86194 0.73029 0.95981 0.90160 0.69049 1.13276 0.85883 0.99124 0.93203 1.08018 1.18108 1.02419 0.29950 0.35377 0.34794 1.13275 0.85884 0.98968 0.93429 1.35531 0.88973 1.04448 0.44721 0.19429 0.36606 1.15968 0.83047 0.89365 0.65404 0.99111 0.95262 0.95953 0.16615 0.10083 0.27655 1.17435 0.81376 0.75139 0.50917 0.90709 0.91886 0.77724 -0.21867 -0.11633 0.21201 1.17434 0.81380 0.75291 0.46741 0.89536 0.92926 0.77947 -0.18048 -0.09282 0.20832 1.17437 0.81389 0.75579 0.37392 0.88713 0.92171 0.78333 -0.27741 -0.08142 0.21364 1.17437 0.81384 0.76045 0.40872 0.80205 0.91908 0.84842 -0.09530 -0.07526 0.22082 1.17440 0.81394 0.75728 0.57696 0.95455 0.92233 0.72937 0.15662 0.06863 0.23148 1.17438 0.81398 0.75596 0.56731 0.96737 0.90980 0.73522 0.15803 0.07188 0.22328 1.17441 0.81402 0.75654 0.55852 0.93857 0.92371 0.74460 0.19450 0.07372 0.23662 1.17441 0.81410 0.75606 0.53554 0.91478 0.94846 0.74352 -0.03630 0.15057 0.23596 1.17439 0.81400 0.75756 0.58003 0.96491 0.91606 0.72990 0.15049 0.08477 0.21145 1.17438 0.81410 0.75367 0.54287 0.91028 0.95102 0.75472 -0.04171 0.14658 0.23701 1.17442 0.81403 0.72309 0.90428 0.91329 0.92215 0.76221 0.18324 0.27390 0.14866 0.51514 0.21356 0.50787 0.19044 0.51508 0.24152 0.51445 0.24474 0.50627 0.20570 0.51374 0.24237 0.51170 0.20208 0.51026 0.21450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N C C C C C C C C C C C H H H H H H H H -0.072381 -0.201516 -0.212641 0.015369 0.271133 0.252432 0.435046 0.222806 -0.385555 -0.377208 -0.415206 -0.237102 -0.383563 -0.242922 -0.819287 0.271305 0.301691 0.243408 0.240811 0.288028 0.243889 0.286223 0.275239 0.00000 1.49325363e+00 2.25568315e-01 8.22194496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7955 0.5733 2.0898 4.3705 -110.5756 -81.6875 -96.4700 -10.0744 6.1432 3.4743 -14.3312 14.5568 -0.2256 -10.0744 6.1432 3.4743 -25.1243 -28.9573 14.8663 -24.7045 -20.1156 43.2859 -33.9723 -10.4743 6.7040 1.2310 -3955.8078 -1111.3956 -226.1764 -267.2073 134.1239 -180.0175 60.5169 65.1620 49.2181 -803.9436 -632.2910 -269.3496 46.9438 35.0630 -28.4554 0 -1088.2740785 4.428E-9 7.915E-5 -10.6548923,10.8226448,-0.1677525,-7.490083,4.5673405,2.583071 C01 [X(C11H8Cl1N1O2)] 1.4932536 0.2255683 0.8221945 @ -0.000000380 0.000008302 0.000016886 0.000065600 -0.000131996 0.000074710 -0.000001246 0.000198204 -0.000076238 -0.000294358 -0.000194190 -0.000026743 -0.000092200 0.000007261 0.000010618 -0.000035756 0.000008675 -0.000002774 0.000042957 0.000018349 -0.000017760 0.000404196 0.000134928 0.000006543 0.000048158 0.000012237 -0.000004886 -0.000006277 -0.000025249 0.000020561 -0.000024169 -0.000005159 0.000004981 0.000017719 0.000050372 -0.000004954 -0.000063484 -0.000048904 0.000012061 0.000018944 -0.000004787 0.000001414 -0.000069424 -0.000057070 0.000103397 -0.000006369 -0.000008246 0.000001022 -0.000019367 0.000022414 -0.000016630 0.000006147 0.000003005 -0.000003907 -0.000000274 -0.000002614 -0.000001750 0.000016607 0.000003183 0.000006110 -0.000015451 -0.000000809 -0.000002478 0.000005806 -0.000008035 -0.000044793 0.000002620 0.000020129 -0.000055390 213.57619999999991 AuxInfo=1/0/N:12,14,11,9,10,13,15,7,5,6,8,1,4,2,3/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s10s11;s8;s9s13;s1s7;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000226047 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:12,14,11,9,10,13,15,7,5,6,8,1,4,2,3/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s10s11;s8;s9s13;s1s7;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11103.inp" -scrdir="/scratch/" chk=000226047-Freq.chk nprocshared=4 mem=3GB #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 000226047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000454 0.000092 0.019402 0.003529 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.710895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.5178953577 174 404 174 57 57 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 0 213.57619999999991 AuxInfo=1/0/N:12,14,11,9,10,13,15,7,5,6,8,1,4,2,3/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s10s11;s8;s9s13;s1s7;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.997404 0.000000 7.757983 2.272127 0.000000 7.201004 1.293445 1.293735 0.000000 3.543422 4.838223 4.373254 3.868337 0.000000 4.851181 3.696590 2.939997 2.576572 1.457179 0.000000 2.853124 6.150696 5.347989 5.083037 1.447977 2.509868 0.000000 5.802684 2.381853 2.404702 1.487963 2.471265 1.446699 3.803611 0.000000 3.520823 4.980076 5.112944 4.300625 1.432613 2.499132 2.504096 2.816660 0.000000 5.429899 4.314722 2.828454 3.071674 2.488427 1.436423 2.859127 2.553787 3.798254 0.000000 3.776060 6.489195 5.246588 5.303688 2.461106 2.857178 1.400388 4.301475 3.773476 2.453319 0.000000 4.986136 5.702283 4.155244 4.466281 2.844293 2.459221 2.456036 3.812166 4.276315 1.395861 1.423772 0.000000 5.772016 2.712946 3.594498 2.435328 2.851159 2.494030 4.299062 1.400588 2.437958 3.829613 5.141600 4.951295 0.000000 4.754471 4.123142 4.813292 3.759116 2.466493 2.882247 3.787552 2.440883 1.396502 4.317113 4.927022 5.137329 1.418294 0.000000 1.924770 7.410251 6.787938 6.424341 2.574831 3.898021 1.499577 5.045608 2.970884 4.357374 2.495540 3.816292 5.239681 4.366919 0.000000 2.894363 6.037114 6.193588 5.393020 2.187142 3.487413 2.724753 3.909731 1.093364 4.671965 4.116513 4.909531 3.425325 2.153920 2.590701 0.000000 6.480990 3.964616 2.116093 2.749392 3.476851 2.187314 3.948507 2.804463 4.680302 1.089618 3.440197 2.159460 4.197226 4.967637 5.446226 5.629169 0.000000 3.895675 7.570669 6.245812 6.376455 3.456348 3.952930 2.162643 5.397337 4.662003 3.437874 1.095880 2.183790 6.210695 5.901748 2.686570 4.821495 4.334168 0.000000 5.815257 6.358226 4.577555 5.124268 3.939012 3.449188 3.439947 4.705191 5.370907 2.157069 2.182384 1.094780 5.931613 6.208409 4.677356 5.985837 2.482582 2.504700 0.000000 6.756730 2.327368 3.835023 2.583743 3.943814 3.470646 5.391724 2.151966 3.434568 4.702774 6.205075 5.917255 1.092822 2.193778 6.308690 4.335594 4.888504 7.282426 6.847260 0.000000 5.164799 4.747288 5.742656 4.611991 3.458749 3.976217 4.669286 3.427676 2.166884 5.410991 5.898573 6.204035 2.176733 1.094017 4.997217 2.485791 6.046405 6.822175 7.282492 2.524113 0.000000 2.432948 8.293185 7.450476 7.233466 3.484628 4.664718 2.164216 5.926580 4.045016 4.847798 2.599552 4.017211 6.248723 5.439154 1.098034 3.668301 5.910244 2.328943 4.682129 7.329168 6.083203 0.000000 2.430181 7.538219 7.075012 6.618595 2.835538 4.231752 2.193674 5.188790 2.802406 4.915386 3.346983 4.565627 5.157034 4.120944 1.099270 2.194253 5.984775 3.617319 5.481300 6.173486 4.590257 1.802371 0.000000 C11H8ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:12,14,11,9,10,13,15,7,5,6,8,1,4,2,3/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s5;s6;s7;s10s11;s8;s9s13;s1s7;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0429736 0.3308363 0.2635095 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= 6105 NPrTT= 31214 LenC2= 5561 LenP2D= 18973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1087.93677854300 -1087.84061317400 0.096165369002 -1088.23292023599 -0.392307061991 -1088.23034615860 0.002574077396 -1088.26065986896 -0.030313710365 -1088.26528703998 -0.004627171023 -1088.27345130497 -0.008164264988 -1088.27404236645 -0.000591061474 -1088.27406968620 -0.000027319752 -1088.27407423232 -0.000004546119 -1088.27410740866 -0.000033176343 -1088.27410745586 -0.000000047195 -1088.27410755494 -0.000000099082 -1088.27410767379 -0.000000118857 -1088.27410768980 -0.000000016010 -1088.27410769900 -0.000000009195 -1088.27410769930 -0.000000000302 -1088.27410769932 -0.000000000014 -1088.27410769933 -0.000000000009 -1088.27410770 19 1.084021148222e+03 -4.570824176424e+03 1.392011025145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594554. 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= 15225 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= 9.26D-15 1.39D-09 XBig12= 7.60D+02 2.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 5.30D+02 6.55D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 1.41D+00 1.13D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 1.57D-03 6.87D-03. 57 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 4.14D-07 6.15D-05. 13 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 4.54D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 7.01D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.752 6.328 176.003 -7.314 0.474 70.030 444.287 12.901 456.142 -30.414 -11.420 123.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1096.200S Sat Dec 9 02:06:24 2017 -100.69446 -18.80377 -18.80247 -14.21529 -9.98607 -9.97611 -9.96069 -9.95459 -9.95107 -9.94628 -9.94305 -9.94098 -9.93771 -9.93452 -9.93017 -9.17290 -6.99874 -6.98504 -6.98496 -1.11234 -0.95565 -0.83705 -0.79788 -0.77027 -0.75133 -0.71143 -0.70676 -0.64926 -0.63250 -0.59315 -0.58132 -0.53711 -0.49409 -0.49305 -0.47949 -0.47045 -0.46751 -0.44583 -0.43502 -0.41240 -0.40862 -0.39751 -0.38971 -0.38223 -0.36961 -0.36684 -0.33613 -0.32938 -0.32266 -0.28826 -0.27184 -0.26311 -0.26226 -0.25888 -0.25496 -0.23930 -0.22964 -0.14537 -0.10132 -0.07507 -0.05635 -0.01217 0.02017 0.04972 0.07431 0.08513 0.09593 0.10898 0.12037 0.12271 0.12526 0.12885 0.14416 0.15069 0.17577 0.18246 0.18757 0.20560 0.20910 0.22580 0.22991 0.23332 0.23689 0.25270 0.27058 0.27725 0.28407 0.29529 0.30912 0.31623 0.32041 0.33039 0.33601 0.34152 0.35135 0.35642 0.35863 0.36728 0.36879 0.38035 0.39186 0.39555 0.40480 0.41972 0.43989 0.45583 0.47019 0.47968 0.48869 0.49377 0.53545 0.53727 0.55463 0.55816 0.56904 0.58357 0.59547 0.60573 0.61243 0.63481 0.64716 0.67429 0.69558 0.70980 0.71910 0.73286 0.73783 0.75857 0.77661 0.79441 0.83434 0.85627 0.87790 0.90286 0.93370 0.94710 0.96073 0.97268 0.98580 1.00613 1.03072 1.06796 1.10639 1.12331 1.15602 1.18000 1.19033 1.22579 1.29454 1.31630 1.35440 1.42801 1.43083 1.54904 1.72663 5.89957 5.90998 5.92129 8.65589 22.22826 22.45762 22.53324 22.54689 22.58201 22.58997 22.63221 22.67059 22.68795 22.73757 22.76427 31.33380 41.44709 41.54297 217.52805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N C C C C C C C C C C C H H H H H H H H -0.072351 -0.201513 -0.212637 0.015397 0.271141 0.252260 0.434956 0.222662 -0.385589 -0.377129 -0.415187 -0.237029 -0.383407 -0.242881 -0.819366 0.271352 0.301692 0.243416 0.240798 0.288034 0.243885 0.286228 0.275269 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 Cl O O N C C C C C C C C C C C -0.072351 -0.201513 -0.212637 0.015397 0.271141 0.252260 0.434956 0.222662 -0.114237 -0.075437 -0.171771 0.003768 -0.095374 0.001004 -0.257869 0.00000 1.47256610e+00 2.60298156e-02 -8.87594628e-01 2.07752419e+02 6.32752328e+00 1.76002972e+02 -7.31423531e+00 4.74221351e-01 7.00295994e+01 -2.4209 0.0007 0.0014 0.0020 5.8873 10.0761 43.4501 48.2083 66.6049 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 43.4498 48.1874 66.5976 113.1751 179.9849 195.2753 217.2407 265.7077 306.6992 356.0028 384.2965 433.1885 465.9222 483.3989 504.0392 534.8789 567.3128 590.0864 605.6155 660.4405 711.1843 717.7685 743.7968 781.6893 810.0208 832.4361 838.3487 868.0026 911.4392 939.0047 945.9734 994.4080 1000.5117 1064.1215 1082.3301 1109.0371 1133.1235 1172.9668 1192.4135 1198.5581 1204.3982 1249.4016 1252.3441 1265.8193 1353.9587 1374.7013 1397.8476 1414.5786 1434.3844 1453.5059 1473.1436 1520.6611 1582.6297 1594.2466 1624.4760 3068.5618 3134.6417 3146.5619 3153.3500 3159.0945 3172.8221 3187.4213 3207.4540 13.2851 10.4744 8.0661 7.5283 4.0674 4.8102 6.6959 4.4876 4.1259 8.4281 5.2845 5.0821 3.2415 4.3773 5.9161 5.7124 6.2741 3.7842 6.0517 5.8572 4.9577 9.1413 1.8260 5.2696 1.3122 2.6176 5.9508 4.1825 1.7150 1.4338 1.4062 1.3704 1.3581 2.7066 2.3581 2.5082 1.1565 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