Gaussian 09 GINC-KIMIK2065 CBGUSER 000255665 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,11,8,10,6,5,7,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:24OO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s2s5s6;s5;s1s3s6;s4;s8s10;s1;s12;s6;s6;s4;s8;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19881.inp" -scrdir="/scratch/" chk=000255665.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 000255665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 6 8 8 10 10 11 12 12 12 13 13 13 9 12 7 9 5 10 16 7 8 7 9 14 15 11 17 11 18 19 13 20 21 22 23 24 1.3728 1.4647 1.2136 1.2053 1.4058 1.3816 1.0073 1.4667 1.4075 1.5156 1.5062 1.1147 1.1169 1.4125 1.0724 1.4077 1.0766 1.0722 1.5139 1.1055 1.1048 1.0964 1.1011 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 9 5 5 10 4 4 7 7 7 7 9 9 14 2 2 5 5 5 11 1 1 3 4 4 11 8 8 10 1 1 1 13 13 20 12 12 12 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 10 16 16 7 8 8 9 14 15 14 15 15 5 6 6 11 17 17 3 6 6 11 18 18 10 19 19 13 20 21 20 21 21 22 23 24 23 24 24 118.0733 108.9525 123.5719 127.4755 120.3347 107.5246 132.1405 113.2216 110.0827 108.8401 108.5166 110.0261 105.8976 121.6019 123.2385 115.1563 107.6158 126.3077 126.0765 123.2551 108.2471 128.44 108.1141 123.1842 128.7017 107.7929 126.3263 125.8808 110.0248 100.6402 108.3584 113.4164 112.7661 110.866 111.4209 111.0986 111.6983 107.3623 107.7821 107.2599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 10 10 16 16 5 5 16 16 4 4 8 8 4 4 7 7 9 9 14 14 15 15 7 7 14 14 15 15 5 5 17 17 4 4 18 18 1 1 1 20 20 20 21 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 6 13 20 21 7 8 7 8 11 18 11 18 2 6 2 6 11 17 11 17 2 5 2 5 2 5 1 3 1 3 1 3 10 19 10 19 8 19 8 19 22 23 24 22 23 24 22 23 24 -3.6079 178.9485 76.9144 -163.1614 -46.7897 179.9059 0.0377 -0.2031 179.9286 -0.0553 179.9214 -179.9408 0.0359 -1.5372 179.0967 178.2934 -1.0727 -0.0054 179.9253 -179.852 0.0787 8.3368 -172.3087 129.9921 -50.6533 -114.3554 64.9991 -98.5384 84.191 138.9317 -38.339 23.4935 -153.7771 -0.0281 179.9982 -179.959 0.0673 0.0515 -179.9747 -179.9235 0.0503 172.0114 -68.3214 51.4018 60.1724 179.8396 -60.4372 -66.8907 52.7765 172.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4551 LenP2D= 15458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00569 0.00599 0.00788 0.01205 0.01612 0.01761 0.01796 0.01924 0.01948 0.01961 0.01969 0.02054 0.03608 0.03908 0.05092 0.05111 0.05606 0.05705 0.05830 0.06285 0.09765 0.11727 0.13285 0.13782 0.15421 0.15884 0.16000 0.16002 0.16008 0.16012 0.16091 0.21326 0.21958 0.22112 0.23454 0.23659 0.24963 0.25002 0.25057 0.25325 0.29164 0.30913 0.31066 0.31447 0.31934 0.32078 0.33084 0.33182 0.33583 0.34013 0.34084 0.35145 0.36418 0.36930 0.37009 0.38609 0.39530 0.40083 0.44132 0.44567 0.46394 0.47590 0.50512 0.80137 1.01869 RFO step: Lambda=-1.97631278D-07. 1 2 3 0.00181607 0.00000180 0.00000000 0.00000095 0.00000010 0.00000010 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 A40 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 2.63125 2.82870 2.40442 2.36289 2.64770 2.60599 1.93102 2.76084 2.67673 2.91110 2.87096 2.08576 2.08787 2.69710 2.05839 2.66938 2.05634 2.05683 2.89359 2.08156 2.08605 2.08994 2.08398 2.08592 2.03127 1.92006 2.12127 2.24184 2.07668 1.86816 2.33834 1.94899 1.90795 1.89315 1.90022 1.91747 1.89534 2.11010 2.13405 2.03895 1.87757 2.19672 2.20890 2.16692 1.92496 2.19122 1.88440 2.12931 2.26947 1.87458 2.21660 2.19200 1.93465 1.80524 1.89027 1.95907 1.94492 1.92388 1.91388 1.93303 1.93696 1.88773 1.88823 1.90278 -0.05876 3.06961 1.51552 -2.66464 -0.62319 3.13925 -0.00009 -0.00700 3.13684 -0.00093 3.13915 -3.13745 0.00263 0.00566 -3.12248 -3.13891 0.01612 0.00107 -3.14123 -3.13780 0.00309 0.19032 -2.96492 2.29413 -0.86110 -1.92519 1.20276 -1.60497 1.52316 2.56989 -0.58516 0.49635 -2.65870 -0.00163 -3.14076 3.14068 0.00155 0.00158 3.14075 -3.13834 0.00083 3.05635 -1.14478 0.97122 1.04733 3.12938 -1.03781 -1.12021 0.96184 3.07784 0.00001 -0.00003 -0.00008 0.00020 -0.00005 0.00004 0.00000 0.00007 -0.00003 0.00000 0.00005 0.00000 0.00000 0.00007 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00009 -0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00009 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00008 -0.00007 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00007 -0.00008 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00031 0.00015 -0.00045 -0.00047 -0.00053 -0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00004 0.00032 -0.00023 0.00033 -0.00022 0.00010 0.00003 0.00009 0.00003 -0.00049 0.00006 -0.00052 0.00004 -0.00052 0.00003 -0.00036 -0.00052 -0.00032 -0.00048 -0.00032 -0.00048 -0.00010 -0.00004 -0.00004 0.00002 0.00007 0.00001 0.00004 -0.00001 -0.00023 -0.00021 -0.00017 -0.00023 -0.00021 -0.00017 -0.00015 -0.00013 -0.00009 -0.00015 0.00000 -0.00008 0.00016 -0.00007 0.00005 -0.00001 0.00021 -0.00006 -0.00004 0.00017 -0.00002 0.00002 0.00013 0.00001 -0.00006 0.00002 0.00002 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00007 0.00005 0.00016 -0.00021 -0.00002 -0.00003 0.00005 0.00025 -0.00001 0.00002 -0.00014 -0.00017 0.00004 0.00002 0.00028 -0.00030 0.00003 0.00003 -0.00006 0.00004 -0.00004 0.00001 -0.00001 0.00007 -0.00006 -0.00004 0.00005 -0.00001 -0.00005 0.00010 0.00007 -0.00002 0.00002 -0.00011 0.00001 0.00005 -0.00006 -0.00002 0.00006 -0.00004 0.00069 0.00065 0.00108 0.00109 0.00105 -0.00001 0.00045 0.00001 0.00047 0.00047 -0.00008 0.00044 -0.00010 0.00078 0.00013 0.00016 -0.00049 -0.00118 -0.00024 -0.00062 0.00033 -0.00168 -0.00103 -0.00170 -0.00104 -0.00164 -0.00099 0.00217 0.00214 0.00211 0.00208 0.00225 0.00221 0.00147 0.00068 0.00051 -0.00028 -0.00119 -0.00042 -0.00059 0.00019 0.00024 0.00025 0.00020 0.00016 0.00017 0.00012 0.00030 0.00031 0.00026 -0.00006 -0.00004 -0.00009 0.00018 -0.00009 0.00007 0.00000 0.00024 -0.00007 -0.00002 0.00020 -0.00002 0.00001 0.00016 0.00002 -0.00007 0.00002 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00004 -0.00011 0.00004 0.00024 -0.00028 -0.00003 0.00000 0.00003 0.00028 -0.00005 0.00003 -0.00016 -0.00017 0.00005 0.00004 0.00035 -0.00038 0.00001 0.00004 -0.00006 0.00002 -0.00006 0.00004 -0.00001 0.00005 -0.00004 -0.00004 0.00005 0.00000 0.00002 0.00008 0.00008 -0.00005 0.00004 -0.00016 -0.00005 0.00009 -0.00007 0.00000 0.00005 -0.00002 0.00100 0.00080 0.00063 0.00062 0.00052 -0.00006 0.00040 0.00001 0.00047 0.00046 -0.00007 0.00038 -0.00015 0.00110 -0.00010 0.00049 -0.00071 -0.00109 -0.00020 -0.00053 0.00036 -0.00218 -0.00096 -0.00222 -0.00101 -0.00217 -0.00095 0.00182 0.00162 0.00180 0.00160 0.00193 0.00173 0.00137 0.00063 0.00047 -0.00026 -0.00112 -0.00040 -0.00055 0.00017 0.00001 0.00004 0.00003 -0.00007 -0.00003 -0.00005 0.00015 0.00018 0.00017 2.63119 2.82866 2.40433 2.36307 2.64761 2.60605 1.93103 2.76107 2.67666 2.91107 2.87117 2.08574 2.08789 2.69726 2.05841 2.66931 2.05637 2.05687 2.89355 2.08157 2.08607 2.08995 2.08401 2.08596 2.03116 1.92011 2.12151 2.24156 2.07665 1.86816 2.33837 1.94927 1.90790 1.89318 1.90006 1.91731 1.89539 2.11014 2.13440 2.03858 1.87758 2.19676 2.20885 2.16693 1.92490 2.19126 1.88439 2.12936 2.26943 1.87454 2.21664 2.19200 1.93466 1.80532 1.89035 1.95902 1.94496 1.92372 1.91384 1.93313 1.93689 1.88773 1.88828 1.90275 -0.05776 3.07041 1.51615 -2.66402 -0.62267 3.13919 0.00031 -0.00699 3.13731 -0.00048 3.13908 -3.13707 0.00249 0.00676 -3.12259 -3.13843 0.01541 -0.00002 -3.14144 -3.13832 0.00344 0.18814 -2.96588 2.29191 -0.86211 -1.92736 1.20181 -1.60316 1.52478 2.57168 -0.58356 0.49828 -2.65697 -0.00026 -3.14013 3.14115 0.00129 0.00045 3.14035 -3.13889 0.00101 3.05636 -1.14474 0.97125 1.04726 3.12935 -1.03786 -1.12007 0.96202 3.07800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000031 0.006084 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.166767e-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 1 2 3 4 4 4 5 5 6 6 6 6 8 8 10 10 11 12 12 12 13 13 13 9 12 7 9 5 10 16 7 8 7 9 14 15 11 17 11 18 19 13 20 21 22 23 24 1.3924 1.4969 1.2724 1.2504 1.4011 1.379 1.0219 1.461 1.4165 1.5405 1.5192 1.1037 1.1049 1.4272 1.0893 1.4126 1.0882 1.0884 1.5312 1.1015 1.1039 1.1059 1.1028 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 A40 9 5 5 10 4 4 7 7 7 7 9 9 14 2 2 5 5 5 11 1 1 3 4 4 11 8 8 10 1 1 1 13 13 20 12 12 12 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 10 16 16 7 8 8 9 14 15 14 15 15 5 6 6 11 17 17 3 6 6 11 18 18 10 19 19 13 20 21 20 21 21 22 23 24 23 24 24 116.3829 110.0115 121.5401 128.4478 118.9853 107.0378 133.9768 111.6688 109.3172 108.4695 108.8746 109.8631 108.595 120.9 122.2719 116.8234 107.5766 125.8627 126.5607 124.1552 110.2923 125.5478 107.9683 122.0006 130.0311 107.4058 127.0016 125.5924 110.8471 103.4329 108.3044 112.2462 111.4357 110.23 109.6575 110.7545 110.9795 108.159 108.1878 109.021 -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 = 0.0001|-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 = -0.0001|-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 12 12 9 9 9 10 10 16 16 5 5 16 16 4 4 8 8 4 4 7 7 9 9 14 14 15 15 7 7 14 14 15 15 5 5 17 17 4 4 18 18 1 1 1 20 20 20 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 5 5 10 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 6 13 20 21 7 8 7 8 11 18 11 18 2 6 2 6 11 17 11 17 2 5 2 5 2 5 1 3 1 3 1 3 10 19 10 19 8 19 8 19 22 23 24 22 23 24 22 23 -3.3665 175.8755 86.833 -152.6725 -35.7059 179.866 -0.0053 -0.4012 179.7276 -0.0534 179.86 -179.7627 0.1508 0.3246 -178.9052 -179.8465 0.9238 0.0611 -179.9795 -179.7824 0.177 10.9045 -169.8772 131.4442 -49.3375 -110.3052 68.9131 -91.9583 87.2707 147.2436 -33.5274 28.4389 -152.3321 -0.0933 -179.9523 179.9476 0.0886 0.0903 179.9518 -179.8138 0.0477 175.1159 -65.591 55.6466 60.0074 179.3005 -59.4618 -64.1836 55.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 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AuxInfo=1/0/N:13,12,11,8,10,6,5,7,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:24OO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s2s5s6;s5;s1s3s6;s4;s8s10;s1;s12;s6;s6;s4;s8;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292103 0.000000 2.336061 3.407840 0.000000 5.624707 2.796546 5.632885 0.000000 4.584737 2.379618 4.583507 1.401100 0.000000 2.390430 2.466802 2.465851 3.846904 2.557082 0.000000 3.239246 1.272365 3.296989 2.466045 1.460971 1.540485 0.000000 5.407415 3.748847 5.361452 2.265490 1.416464 3.159759 2.648523 0.000000 1.392395 2.810828 1.250386 4.992839 3.865102 1.519249 2.531707 4.644579 0.000000 6.795172 4.156286 6.772614 1.379029 2.277544 4.827544 3.644944 2.288792 6.128424 0.000000 6.708602 4.618683 6.658269 2.258088 2.294425 4.527596 3.742735 1.427243 5.979358 1.412576 0.000000 1.496881 4.295311 2.777377 6.887758 5.947297 3.784159 4.530744 6.852431 2.455966 8.130153 8.137073 0.000000 2.493323 5.611611 3.339579 8.063981 6.976672 4.553446 5.625002 7.682406 3.238036 9.227998 9.048951 1.531220 0.000000 3.264392 3.226101 2.670437 4.103758 2.755622 1.103738 2.171690 2.976091 2.147387 4.885946 4.367057 4.551115 5.091281 0.000000 2.459972 3.105197 3.295471 4.179760 2.883771 1.104855 2.161526 3.234041 2.160898 5.028428 4.593445 3.946550 4.604660 1.793506 0.000000 5.643122 2.508804 5.678766 1.021854 2.122527 4.197429 2.674760 3.236828 5.101630 2.167568 3.255765 6.764733 8.059963 4.609307 4.615920 0.000000 5.305161 4.310064 5.239720 3.318994 2.236207 3.033541 3.073675 1.089251 4.525252 3.344257 2.252907 6.765796 7.395629 2.618788 2.958144 4.251436 0.000000 7.744415 4.924985 7.724143 2.162469 3.308248 5.864976 4.596502 3.356657 7.112008 1.088169 2.270868 9.035389 10.195733 5.949499 6.073586 2.593967 4.387318 0.000000 7.635231 5.698630 7.567160 3.306716 3.350648 5.414671 4.776429 2.256447 6.899208 2.229289 1.088429 9.088355 9.921253 5.138588 5.395893 4.275640 2.731146 2.746462 0.000000 2.054279 4.568218 3.768449 7.141985 6.321440 4.399697 4.943176 7.288030 3.271446 8.398368 8.501102 1.101517 2.198880 5.301557 4.401570 6.937678 7.281339 9.247126 9.467796 0.000000 2.120646 4.125867 2.464467 6.853375 6.015620 4.009198 4.556570 7.033395 2.567915 8.151650 8.272383 1.103888 2.190586 4.700845 4.441449 6.629117 7.041181 9.012418 9.264497 1.809097 0.000000 3.446561 6.419751 4.153047 8.988436 7.963034 5.592359 6.571984 8.733606 4.211267 10.196544 10.084307 2.169586 1.105949 6.139654 5.679918 8.905220 8.481064 11.136398 10.979200 2.538946 2.555233 0.000000 2.802438 5.701267 2.866714 8.052393 6.894916 4.388837 5.586921 7.506915 3.064439 9.170151 8.903146 2.181184 1.102793 4.700761 4.584770 8.119991 7.141948 10.168353 9.738548 3.110709 2.512902 1.788710 0.000000 2.727503 6.014867 4.014315 8.273815 7.130171 4.706385 5.878058 7.703195 3.639916 9.359565 9.076273 2.184800 1.103822 5.252131 4.499085 8.356212 7.328341 10.349690 9.888698 2.554523 3.108053 1.789869 1.796674 0.000000 2.6571019 0.3114201 0.2997009 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4540 LenP2D= 15371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.72D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.896627042934 -628.829357830797 0.067269212137 -629.089879608870 -0.260521778073 -629.082937491077 0.006942117793 -629.164716893087 -0.081779402010 -629.187791803278 -0.023074910191 -629.188237870272 -0.000446066994 -629.188374959205 -0.000137088933 -629.188398053867 -0.000023094662 -629.188399765667 -0.000001711800 -629.188458889340 -0.000059123674 -629.188458986673 -0.000000097333 -629.188459002775 -0.000000016102 -629.188459066321 -0.000000063547 -629.188459073271 -0.000000006949 -629.188459073618 -0.000000000347 -629.188459073643 -0.000000000024 -629.188459073642 0.000000000001 -629.188459074 18 6.269341986849e+02 -2.984181828637e+03 9.714160019542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.78563831e-01 6.23633759e-01 6.47327270e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008042749 0.003431535 0.018538081 0.022437614 -0.079640355 0.006114773 0.022135022 -0.021678314 -0.062848120 -0.001577271 0.017519784 -0.000819799 0.001438262 -0.004325384 -0.000024127 -0.002382320 0.023589194 -0.003662466 -0.029338296 0.065105483 -0.005080046 0.001107405 -0.006537367 0.000031043 -0.023158081 0.021079418 0.046585619 0.003430272 0.003184864 -0.000431951 -0.003431146 -0.006064082 0.000866373 0.001352696 -0.005937733 0.008557868 0.006374030 0.005002005 -0.008072674 0.000292682 -0.005464160 0.002874447 0.001677078 -0.006049744 -0.004904128 0.003661222 -0.011427364 0.000617184 0.006470188 0.009945520 -0.001221595 -0.006127740 -0.006041726 0.000790708 -0.009218508 0.007681627 0.000098178 0.006497019 -0.002374384 -0.003393379 0.002874500 0.000005629 0.000225652 0.005355239 -0.002566487 0.001774638 -0.000630877 -0.001522407 -0.001287088 -0.001196239 0.003084451 0.004670810 0.079640355 0.017678687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.200537445240 -629.200574103939 -0.000036658698 -629.200574132433 -0.000000028494 -629.200574226763 -0.000000094331 -629.200574359929 -0.000000133165 -629.200574369453 -0.000000009524 -629.200574369741 -0.000000000289 -629.200574369776 -0.000000000034 -629.200574369770 0.000000000006 -629.200574369788 -0.000000000019 -629.200574370 10 6.262723456551e+02 -2.967498033368e+03 9.635360596345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.800602 -18.756719 -18.756050 -14.061989 -10.027776 -9.999990 -9.952313 -9.951221 -9.947649 -9.923503 -9.918207 -9.912820 -9.890926 -1.002346 -0.954083 -0.925586 -0.913806 -0.731439 -0.720232 -0.697437 -0.674819 -0.594240 -0.566479 -0.551179 -0.535059 -0.493742 -0.467867 -0.445450 -0.426937 -0.421673 -0.407151 -0.400854 -0.389562 -0.384063 -0.377308 -0.371372 -0.363835 -0.352901 -0.346375 -0.330447 -0.319690 -0.315315 -0.289655 -0.251057 -0.239786 -0.224529 -0.213797 -0.213538 -0.090594 -0.044107 -0.002279 0.042938 0.054814 0.059778 0.093002 0.100255 0.105673 0.109752 0.115943 0.121292 0.141493 0.148281 0.158893 0.163276 0.166378 0.170927 0.180452 0.192751 0.198763 0.206050 0.210213 0.244716 0.251104 0.265212 0.270023 0.274030 0.277746 0.284445 0.301053 0.305604 0.312260 0.317144 0.327460 0.332807 0.340714 0.362313 0.373587 0.379574 0.386616 0.397011 0.405484 0.422474 0.428253 0.445153 0.464251 0.466251 0.497756 0.506457 0.520664 0.529337 0.555752 0.569308 0.598258 0.610444 0.654929 0.663751 0.721663 0.726491 0.757632 0.785344 0.805307 0.819684 0.823518 0.844626 0.863453 0.871592 0.884874 0.892467 0.910358 0.942789 0.961091 0.993436 1.009410 1.060366 1.075553 1.086029 1.091351 1.109246 1.124145 1.145640 1.170747 1.186657 1.256469 1.345299 1.405299 1.417777 1.653663 1.675518 1.726130 22.297379 22.447121 22.470564 22.486931 22.553250 22.614511 22.634352 22.647382 22.714355 31.461924 41.507487 41.530441 41.547467 29.115894 29.117376 29.117144 22.044856 15.956840 15.956397 15.957019 15.959743 15.954688 15.953539 15.955392 15.956020 15.956924 2.484612 2.513453 2.817874 1.955659 1.634417 1.658201 1.631636 1.605819 1.658307 1.637280 1.428208 1.461329 1.695409 1.481865 1.359713 1.399218 1.484272 1.402168 1.453309 1.728588 1.441192 1.584121 1.445465 1.360997 1.684535 1.551665 1.535510 1.613697 1.589371 1.913330 2.347358 1.371658 2.397565 1.763529 2.043010 1.890135 2.331884 1.618478 1.778517 1.539894 1.875168 1.330531 1.294361 1.207455 1.178824 1.304335 1.221552 1.615294 1.223252 1.221988 1.399305 1.379193 1.107975 1.429318 1.205517 1.385897 1.306657 1.797673 1.614322 1.674999 1.417815 1.435504 1.331217 1.984053 1.481791 1.667912 1.626477 1.648461 1.873086 2.015760 1.440692 1.739549 1.691924 1.974458 2.075177 1.498926 2.372161 2.195332 1.727136 1.713656 2.368611 1.979483 1.670526 2.559216 3.202916 2.305467 2.791391 2.022296 2.035185 2.512278 3.098091 2.388184 2.431219 2.659860 2.608807 2.520333 2.597831 2.726148 2.798393 2.707342 2.773151 2.664075 2.722630 2.904053 2.704787 2.950569 2.873422 2.830484 2.816725 2.779986 2.695818 2.883482 2.576337 2.566781 2.716027 2.747653 2.690203 2.958228 2.632658 2.763519 2.875453 3.062166 3.585151 5.197590 5.085489 5.217243 57.412694 57.407556 57.403860 57.406437 57.402104 57.381565 57.395845 57.383702 57.382611 80.073858 105.848874 105.844798 105.843162 6.262723456551D+02 PT879S 2018-02-13T04:27:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.249714 -0.199558 -0.198426 -0.380738 0.248621 -0.611510 0.142526 -0.343293 0.252085 -0.222586 -0.290610 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85926 0.95496 0.88923 1.04665 1.21813 1.14469 0.24420 0.44407 0.32123 1.13255 0.85915 0.97509 0.87410 1.31045 1.06396 0.98817 0.44109 0.24062 0.35953 1.13254 0.85916 0.97714 0.85436 1.24810 1.03285 1.09432 0.40000 0.36545 0.27005 1.15917 0.83111 0.83620 0.71941 0.98677 1.02065 1.10545 0.10632 0.19243 0.42087 1.17433 0.81411 0.75732 0.35821 0.87861 0.85038 0.86950 -0.10542 -0.09573 0.22491 1.17419 0.81409 0.72620 0.69837 0.85799 0.90618 0.95049 0.09015 0.16427 0.20939 1.17460 0.81385 0.78955 0.32844 0.91736 0.85508 0.69898 0.04815 0.05884 0.17940 1.17436 0.81417 0.75219 0.54319 0.90099 0.92675 0.79298 0.02700 0.16003 0.25219 1.17465 0.81388 0.80382 0.25129 0.87440 0.74562 0.80840 0.05914 0.14310 0.05767 1.17440 0.81429 0.76345 0.45175 0.85216 0.91399 0.81684 0.08771 0.10170 0.23317 1.17436 0.81424 0.75159 0.50613 0.91738 0.89643 0.81004 0.09017 0.06177 0.25658 1.17445 0.81421 0.75172 0.60304 0.69289 0.89737 0.98289 0.03443 0.12006 0.18518 1.17423 0.81441 0.72797 0.67306 0.89017 0.89327 0.93458 0.16046 0.16634 0.23028 0.50416 0.24290 0.50254 0.23414 0.48219 0.17431 0.51329 0.23587 0.51173 0.22676 0.51214 0.23633 0.51604 0.25942 0.51001 0.25148 0.50710 0.27616 0.50847 0.24091 0.50886 0.26651 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 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.254851 -0.244709 -0.233962 -0.378379 0.273776 -0.591326 0.135752 -0.343857 0.268039 -0.209458 -0.278682 -0.256237 -0.664769 0.252939 0.263317 0.343506 0.250837 0.261507 0.251522 0.224537 0.238510 0.216738 0.250622 0.224628 0.00000 -8.36012167e-01 5.73059342e-01 6.75825655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1249 1.4566 1.7178 3.0964 -54.8552 -71.4581 -83.6153 3.7567 4.5120 -2.9858 15.1210 -1.4819 -13.6391 3.7567 4.5120 -2.9858 -32.8791 -38.7451 26.3146 -27.8228 -34.2813 31.9231 -14.0593 -16.2026 3.3281 3.4602 -3551.0966 -383.4984 -258.8846 -20.4439 46.2000 -30.4648 18.6673 37.1414 23.8785 -699.7069 -805.9291 -106.0468 -22.3992 1.9414 -5.2782 0 -629.2005744 3.912E-9 5.624E-5 11.2421133,-1.10179,-10.1403233,2.7930175,3.3545771,-2.2198983 C01 [X(C9H11N1O3)] -0.8360122 0.5730593 0.6758257 @ 0.000003153 -0.000036863 0.000047639 -0.000057768 0.000051315 -0.000069894 0.000083447 -0.000067517 -0.000173467 0.000132014 0.000038356 -0.000027961 -0.000129005 0.000048079 -0.000058912 -0.000110553 0.000036791 0.000002870 0.000154757 -0.000120739 0.000137735 0.000094823 -0.000017216 0.000045466 -0.000003947 0.000091114 0.000131700 -0.000026063 0.000031627 0.000025708 -0.000066714 -0.000049502 -0.000025497 -0.000039962 0.000061220 -0.000021796 0.000000838 -0.000005023 -0.000017627 0.000012510 -0.000027952 -0.000018276 0.000007501 -0.000000447 -0.000000694 -0.000044856 -0.000011620 0.000006545 -0.000004543 0.000010370 -0.000000325 -0.000006492 -0.000004341 0.000000704 -0.000011324 0.000004361 -0.000004665 0.000011525 -0.000017614 -0.000004580 0.000006817 -0.000016867 0.000004159 -0.000002136 -0.000012919 0.000008367 0.000004192 0.000008639 -0.000002438 -0.000008216 0.000006746 0.000015238 170.10119999999995 AuxInfo=1/0/N:13,12,11,8,10,6,5,7,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:24OO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s2s5s6;s5;s1s3s6;s4;s8s10;s1;s12;s6;s6;s4;s8;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000255665 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,11,8,10,6,5,7,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:24OO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s2s5s6;s5;s1s3s6;s4;s8s10;s1;s12;s6;s6;s4;s8;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20396.inp" -scrdir="/scratch/" chk=000255665-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 000255665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000065 0.099658 0.035120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.001256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.4890491896 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,8,10,6,5,7,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:24OO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s2s5s6;s5;s1s3s6;s4;s8s10;s1;s12;s6;s6;s4;s8;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292104 0.000000 2.336061 3.407840 0.000000 5.624707 2.796546 5.632886 0.000000 4.584736 2.379617 4.583507 1.401101 0.000000 2.390430 2.466802 2.465851 3.846904 2.557081 0.000000 3.239246 1.272366 3.296990 2.466045 1.460971 1.540485 0.000000 5.407415 3.748847 5.361453 2.265490 1.416465 3.159759 2.648523 0.000000 1.392395 2.810829 1.250386 4.992840 3.865101 1.519249 2.531708 4.644579 0.000000 6.795172 4.156285 6.772615 1.379029 2.277544 4.827544 3.644944 2.288792 6.128425 0.000000 6.708602 4.618683 6.658270 2.258087 2.294425 4.527596 3.742735 1.427243 5.979358 1.412576 0.000000 1.496881 4.295311 2.777377 6.887757 5.947296 3.784159 4.530744 6.852431 2.455965 8.130153 8.137072 0.000000 2.493323 5.611612 3.339579 8.063981 6.976672 4.553446 5.625002 7.682406 3.238036 9.227998 9.048951 1.531221 0.000000 3.264391 3.226102 2.670437 4.103758 2.755622 1.103737 2.171690 2.976091 2.147386 4.885947 4.367057 4.551114 5.091281 0.000000 2.459972 3.105197 3.295471 4.179760 2.883771 1.104855 2.161526 3.234042 2.160898 5.028428 4.593445 3.946549 4.604660 1.793506 0.000000 5.643123 2.508804 5.678766 1.021854 2.122527 4.197429 2.674760 3.236829 5.101631 2.167568 3.255764 6.764733 8.059964 4.609307 4.615921 0.000000 5.305161 4.310064 5.239720 3.318994 2.236206 3.033541 3.073674 1.089250 4.525251 3.344257 2.252907 6.765795 7.395630 2.618788 2.958144 4.251435 0.000000 7.744415 4.924984 7.724144 2.162468 3.308248 5.864976 4.596502 3.356657 7.112009 1.088169 2.270868 9.035388 10.195734 5.949499 6.073586 2.593966 4.387318 0.000000 7.635231 5.698629 7.567160 3.306715 3.350648 5.414670 4.776428 2.256447 6.899208 2.229290 1.088429 9.088354 9.921253 5.138588 5.395893 4.275640 2.731145 2.746462 0.000000 2.054279 4.568218 3.768448 7.141985 6.321439 4.399697 4.943175 7.288030 3.271445 8.398368 8.501101 1.101517 2.198881 5.301556 4.401570 6.937678 7.281338 9.247125 9.467795 0.000000 2.120646 4.125868 2.464466 6.853375 6.015619 4.009198 4.556571 7.033395 2.567915 8.151650 8.272383 1.103887 2.190585 4.700844 4.441449 6.629117 7.041181 9.012418 9.264497 1.809097 0.000000 3.446561 6.419751 4.153047 8.988436 7.963033 5.592359 6.571984 8.733606 4.211267 10.196544 10.084307 2.169586 1.105949 6.139654 5.679917 8.905220 8.481064 11.136398 10.979200 2.538946 2.555233 0.000000 2.802438 5.701267 2.866713 8.052393 6.894916 4.388837 5.586921 7.506915 3.064439 9.170151 8.903146 2.181184 1.102793 4.700761 4.584770 8.119991 7.141948 10.168353 9.738548 3.110709 2.512902 1.788710 0.000000 2.727503 6.014868 4.014315 8.273816 7.130171 4.706386 5.878059 7.703195 3.639916 9.359566 9.076274 2.184801 1.103823 5.252131 4.499086 8.356212 7.328341 10.349691 9.888698 2.554523 3.108053 1.789870 1.796675 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,8,10,6,5,7,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:24OO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s2s5s6;s5;s1s3s6;s4;s8s10;s1;s12;s6;s6;s4;s8;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6571019 0.3114201 0.2997009 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= 5050 NPrTT= 25957 LenC2= 4540 LenP2D= 15371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.72D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.908427957087 -628.987814429864 -0.079386472777 -629.051842631104 -0.064028201240 -628.588596275831 0.463246355273 -629.168213102572 -0.579616826741 -629.197919853309 -0.029706750737 -629.200468116847 -0.002548263538 -629.200583187268 -0.000115070422 -629.200593957092 -0.000010769824 -629.200602370073 -0.000008412981 -629.200550477775 0.000051892299 -629.200550463814 0.000000013961 -629.200550618825 -0.000000155012 -629.200550677626 -0.000000058800 -629.200550702580 -0.000000024954 -629.200550702768 -0.000000000188 -629.200550702816 -0.000000000048 -629.200550702823 -0.000000000007 -629.200550703 18 6.262724591355e+02 -2.967498311892e+03 9.635362528643e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408931. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 3.46D+02 1.27D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.27D+02 3.16D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 3.33D-01 8.42D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 1.08D-04 1.21D-03. 50 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.88D-08 3.28D-05. 4 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 4.94D-12 1.85D-07. 1 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 6.36D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.355 9.762 102.158 2.156 1.396 72.175 279.771 41.214 213.031 12.695 6.433 138.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744S 2018-02-13T04:31:01.000+01:00 -18.80060 -18.75671 -18.75605 -14.06199 -10.02777 -9.99998 -9.95232 -9.95122 -9.94764 -9.92350 -9.91820 -9.91282 -9.89093 -1.00235 -0.95408 -0.92559 -0.91381 -0.73143 -0.72023 -0.69744 -0.67482 -0.59424 -0.56648 -0.55118 -0.53506 -0.49374 -0.46787 -0.44545 -0.42693 -0.42167 -0.40715 -0.40085 -0.38956 -0.38406 -0.37731 -0.37137 -0.36383 -0.35290 -0.34637 -0.33045 -0.31969 -0.31531 -0.28965 -0.25106 -0.23978 -0.22453 -0.21380 -0.21354 -0.09059 -0.04411 -0.00228 0.04294 0.05482 0.05978 0.09301 0.10026 0.10568 0.10976 0.11594 0.12130 0.14150 0.14827 0.15890 0.16328 0.16639 0.17093 0.18045 0.19276 0.19877 0.20606 0.21022 0.24472 0.25110 0.26524 0.27004 0.27404 0.27775 0.28445 0.30106 0.30561 0.31227 0.31716 0.32748 0.33282 0.34071 0.36232 0.37358 0.37957 0.38665 0.39702 0.40548 0.42246 0.42827 0.44517 0.46426 0.46627 0.49776 0.50647 0.52065 0.52933 0.55573 0.56931 0.59826 0.61045 0.65493 0.66373 0.72165 0.72649 0.75763 0.78533 0.80531 0.81969 0.82351 0.84462 0.86347 0.87160 0.88487 0.89245 0.91036 0.94278 0.96108 0.99342 1.00941 1.06036 1.07555 1.08602 1.09134 1.10924 1.12415 1.14563 1.17074 1.18666 1.25647 1.34530 1.40529 1.41777 1.65366 1.67553 1.72612 22.29738 22.44712 22.47057 22.48693 22.55325 22.61451 22.63436 22.64739 22.71436 31.46192 41.50749 41.53044 41.54747 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 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.254877 -0.244724 -0.233980 -0.378513 0.273971 -0.591326 0.135746 -0.343880 0.268124 -0.209456 -0.278751 -0.256213 -0.664778 0.252943 0.263325 0.343519 0.250828 0.261504 0.251543 0.224518 0.238503 0.216741 0.250605 0.224628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.254877 -0.244724 -0.233980 -0.034994 0.273971 -0.075058 0.135746 -0.093051 0.268124 0.052048 -0.027208 0.206808 0.027196 0.00000 -8.27737235e-01 -3.88365890e-01 -8.04968911e-01 1.70355200e+02 9.76204154e+00 1.02157870e+02 2.15556482e+00 1.39646277e+00 7.21754049e+01 -14.9082 -6.8772 -3.1423 0.0003 0.0010 0.0011 7.5393 30.2282 52.9162 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 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|A|A|A 5.8645 30.0399 52.8567 79.7737 103.0971 129.1500 165.6448 172.9508 206.5515 278.8965 301.9176 362.7263 434.5788 486.1486 524.2465 577.3318 600.8516 636.5125 671.5208 706.8180 747.5674 752.3657 810.3522 811.8473 829.6465 874.4895 891.1948 892.2252 923.9575 942.9963 1012.1744 1027.7714 1057.3988 1095.0845 1097.2036 1118.3361 1132.8081 1158.1408 1231.9160 1258.5126 1269.4873 1278.2261 1327.3023 1357.0764 1389.3147 1402.5015 1423.9307 1429.9389 1441.1182 1457.2202 1463.1327 1485.0932 1534.7209 1575.6773 1652.3759 2992.4363 3018.8542 3032.9696 3087.1434 3087.4637 3093.8547 3120.5008 3210.6394 3224.2744 3245.4391 3565.9857 4.2420 4.3979 2.9960 4.8758 4.4943 4.8227 6.5491 5.3193 1.2133 2.6566 3.5947 3.0728 3.0297 6.5946 4.0222 8.6884 2.8203 4.1832 3.8472 1.1633 2.1062 1.4051 1.5192 3.8282 1.3543 5.7252 1.3667 4.2145 3.2393 2.5369 2.3914 2.2840 1.3264 2.2954 2.3722 1.7297 1.2966 1.6741 1.6994 1.4670 1.8026 1.1399 4.1858 1.2923 1.2351 5.1454 1.5998 2.0789 3.4356 1.0908 1.0455 1.0516 4.0692 8.0103 9.5892 1.0359 1.0590 1.0593 1.1013 1.0973 1.1030 1.1066 1.0917 1.0970 1.1081 1.0813 0.0001 0.0023 0.0049 0.0183 0.0281 0.0474 0.1059 0.0937 0.0305 0.1217 0.1931 0.2382 0.3371 0.9183 0.6513 1.7062 0.5999 0.9986 1.0221 0.3424 0.6935 0.4686 0.5878 1.4866 0.5492 2.5796 0.6395 1.9767 1.6293 1.3291 1.4435 1.4215 0.8738 1.6218 1.6826 1.2745 0.9803 1.3230 1.5195 1.3690 1.7116 1.0973 4.3448 1.4023 1.4047 5.9632 1.9112 2.5045 4.2039 1.3647 1.3187 1.3665 5.6470 11.7174 15.4258 5.4656 5.6865 5.7413 6.1839 6.1631 6.2205 6.3490 6.6306 6.7192 6.8767 8.1011 0.7847 1.5076 1.2086 0.5764 4.6960 4.1391 2.0015 1.0763 5.3049 12.8403 3.0815 9.0939 3.4503 4.4615 2.0105 4.1160 13.6105 22.8936 12.0840 47.6348 10.2178 135.0587 3.9769 2.1579 19.6621 1.0969 0.1782 74.9424 9.1380 3.3651 45.9129 74.3046 23.2741 69.9946 30.6892 187.0190 18.6149 11.1899 208.3888 5.4019 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