Gaussian 09 GINC-KIMIK2023 CBGUSER 000235027 EM64L-G09RevD.01 18-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 208.21379999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:23SSO1O1OC3CC3C3CC3C3C3HHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s6;s6;s5s7;s8;s9;s11s12;s7;s7;s8;s9;s10;s10;s11;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10041.inp" -scrdir="/scratch/" chk=000235027.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 6 7 10 23 8 9 10 14 15 11 16 12 17 18 19 13 20 13 21 22 2.1018 1.4327 1.4418 1.7204 1.8216 1.4293 0.9821 1.3998 1.3994 1.5201 1.1106 1.1124 1.397 1.0957 1.3979 1.096 1.1056 1.1112 1.4 1.0896 1.3991 1.0897 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 10 1 1 8 2 2 2 10 10 14 6 6 11 6 6 12 5 5 5 7 7 18 8 8 13 9 9 13 11 11 12 1 1 1 1 1 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 3 4 6 4 6 6 7 23 8 9 9 10 14 15 14 15 15 11 16 16 12 17 17 7 18 19 18 19 19 13 20 20 13 21 21 12 22 22 105.9776 104.6896 101.5933 121.8406 110.1607 110.3651 103.9481 110.8668 119.858 119.9394 120.2025 109.0782 106.8401 111.0315 111.1424 111.5588 107.0836 119.9157 120.244 119.837 119.8812 120.3591 119.7578 111.4971 109.3538 102.5042 112.7727 111.1857 109.0196 119.8757 120.0399 120.0842 119.8993 119.9632 120.1374 120.221 119.8725 119.9063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 2 3 3 4 4 1 1 1 23 23 23 1 1 9 9 1 1 8 8 2 2 2 14 14 14 15 15 15 6 6 16 16 6 6 17 17 8 8 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 2 2 2 6 6 6 6 6 6 7 7 7 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 8 9 8 9 8 9 10 14 15 7 18 19 11 16 11 16 12 17 12 17 5 18 19 5 18 19 5 18 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 132.8938 2.9258 -111.9741 93.8558 -86.2603 -154.1412 25.7427 -16.7707 163.1132 99.0026 -140.77 -24.333 -62.1771 63.2223 178.7978 -179.4077 1.2513 0.7087 -178.6323 179.3804 -1.1259 -0.7361 178.7576 66.5056 -56.9732 -179.7775 -51.0372 -174.516 62.6797 -170.4732 66.048 -56.7563 -0.1923 179.9541 179.1515 -0.7022 0.2473 -179.8803 -179.2496 0.6229 -0.2954 179.8771 179.5582 -0.2693 0.2678 -179.9047 -179.6044 0.2231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 5671 NPrTT= 27796 LenC2= 5207 LenP2D= 16719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.48D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00419 0.00504 0.00623 0.01199 0.01855 0.02095 0.02100 0.02105 0.02109 0.02111 0.02114 0.02120 0.02133 0.04744 0.05081 0.05577 0.06213 0.06667 0.10893 0.11734 0.12069 0.12376 0.13983 0.14540 0.15855 0.15911 0.16000 0.16000 0.16002 0.16229 0.18238 0.19015 0.20291 0.22000 0.22003 0.22591 0.23336 0.24719 0.25110 0.25713 0.27567 0.30272 0.31773 0.32547 0.32775 0.33048 0.33647 0.34139 0.34189 0.34672 0.34851 0.34918 0.41628 0.41923 0.42252 0.45696 0.45806 0.46337 0.50478 0.51774 0.53432 1.00186 RFO step: Lambda=-2.15062135D-08. 1 2 0.00102325 0.00000041 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4.69343 3.07332 3.09514 3.57354 3.56973 2.76513 1.87991 2.65251 2.65255 2.90113 2.08678 2.09398 2.67195 2.06873 2.67334 2.06829 2.09865 2.08591 2.67427 2.06861 2.67341 2.06862 2.06937 1.90008 1.82903 1.83718 2.11997 1.87895 1.87976 1.64971 1.87938 2.06060 2.04974 2.17256 1.95582 1.82601 1.87079 1.95357 1.94555 1.90651 2.04673 2.11143 2.12465 2.04558 2.10978 2.12761 1.96794 1.94391 1.83270 1.91343 1.91168 1.89112 2.09775 2.08562 2.09981 2.09848 2.08533 2.09937 2.10520 2.08884 2.08911 2.30769 0.01501 -1.96520 1.54270 -1.62328 -2.71564 0.40157 -0.40169 2.71552 1.63680 -2.52614 -0.50298 -1.00430 1.15538 -3.08462 3.12299 0.01057 0.00765 -3.10477 -3.12507 -0.00543 -0.00958 3.11006 0.99662 -1.17981 3.03049 -1.04858 3.05817 0.98529 3.09336 0.91693 -1.15595 0.00277 -3.13535 3.11496 -0.02317 0.00111 3.13901 -3.11830 0.01961 -0.01079 3.13935 3.12731 -0.00573 0.00878 -3.14137 -3.12909 0.00395 -0.00002 -0.00001 0.00001 0.00004 0.00004 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00010 0.00005 0.00018 0.00027 -0.00008 0.00000 0.00002 0.00003 0.00008 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00016 -0.00002 0.00013 -0.00010 -0.00014 0.00000 0.00009 0.00007 0.00006 0.00000 -0.00006 -0.00006 -0.00008 -0.00011 0.00013 0.00001 0.00010 0.00004 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00014 0.00009 -0.00001 -0.00014 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00050 -0.00047 -0.00052 -0.00092 -0.00090 -0.00074 -0.00072 -0.00096 -0.00094 -0.00018 -0.00011 -0.00008 0.00003 0.00002 0.00003 -0.00002 -0.00012 -0.00004 -0.00014 0.00004 0.00005 0.00006 0.00007 -0.00023 -0.00034 -0.00019 -0.00018 -0.00029 -0.00014 -0.00040 -0.00052 -0.00037 -0.00002 -0.00002 0.00008 0.00008 -0.00002 0.00000 -0.00003 0.00000 0.00006 0.00000 0.00006 0.00000 -0.00003 0.00003 -0.00006 0.00000 -0.00018 -0.00004 -0.00002 0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00009 -0.00007 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00018 0.00017 0.00017 -0.00021 -0.00025 -0.00020 -0.00023 -0.00021 -0.00025 0.00026 0.00037 0.00040 0.00001 -0.00004 0.00000 -0.00010 0.00002 -0.00006 0.00005 0.00005 0.00004 0.00002 0.00000 0.00013 0.00019 0.00014 0.00007 0.00013 0.00008 0.00001 0.00007 0.00002 0.00009 0.00007 -0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00007 0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00006 -0.00002 -0.00029 0.00006 0.00003 0.00021 0.00029 -0.00013 -0.00001 0.00004 0.00004 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 0.00017 -0.00002 0.00015 -0.00009 -0.00015 -0.00001 0.00007 0.00008 0.00007 0.00001 -0.00008 -0.00009 -0.00006 -0.00015 0.00022 -0.00007 0.00013 0.00006 0.00000 -0.00005 0.00006 -0.00006 0.00000 0.00009 0.00008 0.00001 -0.00015 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00032 -0.00031 -0.00035 -0.00114 -0.00115 -0.00094 -0.00095 -0.00117 -0.00119 0.00008 0.00026 0.00032 0.00004 -0.00002 0.00003 -0.00011 -0.00010 -0.00010 -0.00009 0.00009 0.00009 0.00008 0.00008 -0.00010 -0.00015 -0.00005 -0.00011 -0.00016 -0.00006 -0.00039 -0.00045 -0.00035 0.00007 0.00005 0.00006 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00003 4.69314 3.07338 3.09517 3.57375 3.57002 2.76500 1.87991 2.65255 2.65258 2.90119 2.08675 2.09398 2.67195 2.06874 2.67334 2.06830 2.09869 2.08591 2.67430 2.06862 2.67345 2.06862 2.06938 1.90025 1.82901 1.83733 2.11988 1.87880 1.87975 1.64978 1.87947 2.06068 2.04974 2.17248 1.95573 1.82595 1.87064 1.95379 1.94548 1.90665 2.04678 2.11142 2.12460 2.04564 2.10972 2.12761 1.96802 1.94399 1.83271 1.91329 1.91165 1.89113 2.09774 2.08563 2.09981 2.09848 2.08533 2.09937 2.10518 2.08885 2.08913 2.30737 0.01470 -1.96555 1.54156 -1.62443 -2.71657 0.40062 -0.40287 2.71433 1.63688 -2.52588 -0.50266 -1.00425 1.15535 -3.08460 3.12288 0.01046 0.00755 -3.10487 -3.12498 -0.00534 -0.00950 3.11014 0.99652 -1.17996 3.03044 -1.04869 3.05800 0.98522 3.09297 0.91648 -1.15630 0.00284 -3.13530 3.11502 -0.02312 0.00108 3.13898 -3.11831 0.01958 -0.01081 3.13936 3.12731 -0.00570 0.00877 -3.14140 -3.12909 0.00392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.004006 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.885179e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 6 7 10 23 8 9 10 14 15 11 16 12 17 18 19 13 20 13 21 22 2.4837 1.6263 1.6379 1.891 1.889 1.4632 0.9948 1.4036 1.4037 1.5352 1.1043 1.1081 1.4139 1.0947 1.4147 1.0945 1.1106 1.1038 1.4152 1.0947 1.4147 1.0947 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 10 1 1 8 2 2 2 10 10 14 6 6 11 6 6 12 5 5 5 7 7 18 8 8 13 9 9 13 11 11 12 1 1 1 1 1 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 3 4 6 4 6 6 7 23 8 9 9 10 14 15 14 15 15 11 16 16 12 17 17 7 18 19 18 19 19 13 20 20 13 21 21 12 22 22 108.8667 104.7957 105.2626 121.4655 107.6559 107.7023 94.5213 107.6806 118.0639 117.4412 124.4788 112.06 104.6229 107.1882 111.9312 111.4716 109.2352 117.2687 120.9758 121.7336 117.2033 120.8813 121.9029 112.7544 111.3778 105.0062 109.6316 109.5312 108.3533 120.192 119.4972 120.3105 120.234 119.4805 120.2851 120.6188 119.6819 119.6974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 2 3 3 4 4 1 1 1 23 23 23 1 1 9 9 1 1 8 8 2 2 2 14 14 14 15 15 15 6 6 16 16 6 6 17 17 8 8 20 20 9 9 21 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 2 2 2 6 6 6 6 6 6 7 7 7 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 7 7 8 9 8 9 8 9 10 14 15 7 18 19 11 16 11 16 12 17 12 17 5 18 19 5 18 19 5 18 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 132.2208 0.8599 -112.5977 88.39 -93.0071 -155.5946 23.0083 -23.0153 155.5876 93.7815 -144.7374 -28.8185 -57.5419 66.1983 -176.7359 178.9341 0.6053 0.4383 -177.8905 -179.0535 -0.3111 -0.5491 178.1933 57.1021 -67.5983 173.6344 -60.0794 175.2201 56.4528 177.2366 52.5361 -66.2311 0.1589 -179.6426 178.4742 -1.3273 0.0633 179.8519 -178.6653 1.1233 -0.6184 179.8717 179.1815 -0.3284 0.5031 -179.9871 -179.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.21379999999988 AuxInfo=1/0/N:13,11,12,8,9,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,11.1/rA:23SSO1O1OC3CC3C3CC3C3C3HHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s6;s6;s5s7;s8;s9;s11s12;s7;s7;s8;s9;s10;s10;s11;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101785 0.000000 1.432739 2.850971 0.000000 1.441784 2.834275 2.512178 0.000000 4.749998 3.142006 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2.637865 4.405927 6.599132 2.178359 5.714189 3.465782 1.094493 6.215500 3.941814 2.199033 3.456514 6.535339 5.709161 4.354068 0.000000 3.536751 3.101007 5.131112 3.089024 2.135205 3.802133 2.176195 3.329538 5.073666 1.110557 4.386043 5.808026 5.518390 3.108844 2.489892 2.598048 5.692946 0.000000 4.814746 3.820844 6.274985 4.149551 2.048386 5.483577 2.169872 5.110268 6.739169 1.103815 6.167123 7.558061 7.306992 2.514107 2.572197 4.309681 7.236244 1.795474 0.000000 5.008895 6.084158 6.185503 5.100756 5.967200 3.403118 6.361059 2.172946 3.942470 5.642794 1.094662 3.449981 2.182798 7.422788 6.409789 2.528906 5.036372 4.595798 6.293486 0.000000 5.000476 6.141373 5.079915 6.193451 7.699877 3.402978 7.499473 3.941451 2.173426 7.557318 3.449889 1.094664 2.182121 8.407737 7.615904 5.035564 2.531981 6.840358 8.568176 4.354051 0.000000 5.754775 6.862321 6.427352 6.443292 7.426124 3.863897 7.742117 3.441650 3.442460 7.317236 2.176378 2.176139 1.095066 8.754364 7.876433 4.360173 4.362059 6.403679 8.175741 2.509895 2.509279 0.000000 4.469439 2.693801 5.782000 4.804180 0.994808 4.615378 2.651039 4.535281 5.443717 2.003724 5.320720 6.104295 6.044472 3.040642 3.654310 4.315511 5.870544 2.426191 2.874059 5.676236 6.932771 6.839989 0.000000 0.8279898 0.4151234 0.3377958 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= 162 162 163 163 163 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 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= 5671 NPrTT= 27796 LenC2= 5146 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.12D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1331.01012345056 -1330.49069854864 0.519424901917 -1331.26979774840 -0.779099199752 -1331.47202574777 -0.202227999372 -1331.52661218942 -0.054586441648 -1331.54967699201 -0.023064802597 -1331.55135129138 -0.001674299370 -1331.55175038937 -0.000399097990 -1331.55183468121 -0.000084291840 -1331.55183902445 -0.000004343238 -1331.55195151159 -0.000112487142 -1331.55195168113 -0.000000169540 -1331.55195180291 -0.000000121778 -1331.55195193703 -0.000000134120 -1331.55195196491 -0.000000027878 -1331.55195196602 -0.000000001115 -1331.55195196632 -0.000000000301 -1331.55195196632 0.000000000008 -1331.55195196632 -0.000000000002 -1331.55195196631 0.000000000005 -1331.55195197 20 1.328921755410e+03 -5.276558496459e+03 1.549035691334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26038656e+00 -9.96494587e-01 9.43249457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013888420 -0.099970015 0.041773635 0.048863314 -0.067107416 -0.035282532 -0.055557770 0.059110277 -0.193345737 0.061802262 0.136852952 0.136236447 0.011950370 -0.022951445 0.001890528 -0.050817802 -0.032489199 0.027386328 0.015644551 0.018075198 0.014440225 0.010750963 0.008456828 0.009755149 0.002197660 0.001498759 -0.017526283 0.008811282 0.004720756 0.015873329 -0.001648217 -0.000166009 0.006811872 -0.004774798 -0.003595799 -0.004074046 -0.008445785 -0.006872104 0.004933804 -0.004824089 -0.001672440 0.001397163 -0.004245916 -0.003855535 -0.002924584 0.000664921 0.000958851 -0.000883398 0.000806980 0.001128862 0.000100355 -0.002806685 0.007748988 0.000155357 -0.004626541 0.004707107 -0.003003340 0.000069516 0.000431401 0.003313569 -0.001700779 -0.001447099 -0.002323896 -0.001950281 -0.001412867 0.001067523 -0.006274738 -0.002150050 -0.005771467 0.193345737 0.040373885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.65579362211 -1331.65582441287 -0.000030790766 -1331.65581286823 0.000011544638 -1331.65582450690 -0.000011638666 -1331.65582501043 -0.000000503526 -1331.65582502382 -0.000000013397 -1331.65582505820 -0.000000034374 -1331.65582505837 -0.000000000169 -1331.65582505840 -0.000000000034 -1331.65582505842 -0.000000000024 -1331.65582506 10 1.326920500237e+03 -5.151384097153e+03 1.488181413640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -88.302886 -88.113602 -18.796564 -18.793364 -18.762294 -9.984131 -9.956630 -9.955661 -9.954831 -9.949174 -9.948903 -9.947762 -9.942310 -7.895392 -7.712676 -5.915832 -5.913433 -5.911632 -5.736309 -5.732283 -5.721522 -0.988218 -0.931286 -0.904034 -0.825643 -0.739603 -0.731252 -0.721283 -0.662024 -0.631305 -0.591696 -0.569259 -0.547340 -0.509257 -0.464300 -0.457090 -0.451268 -0.441548 -0.430025 -0.420372 -0.413778 -0.405427 -0.399331 -0.371144 -0.360326 -0.358463 -0.347792 -0.319957 -0.283580 -0.277902 -0.272893 -0.270653 -0.265816 -0.264130 -0.256744 -0.233137 -0.219702 -0.168039 -0.097944 -0.080169 -0.050822 -0.030454 -0.022680 0.011058 0.049715 0.060435 0.074840 0.096785 0.103116 0.113380 0.118687 0.129849 0.131591 0.136366 0.156935 0.171875 0.184689 0.191602 0.204437 0.229330 0.239510 0.246841 0.264198 0.267382 0.289316 0.297748 0.299921 0.311036 0.316464 0.324906 0.327956 0.338524 0.350251 0.367014 0.369858 0.375298 0.380173 0.392650 0.409652 0.425691 0.433691 0.446375 0.461502 0.484689 0.510394 0.552161 0.559300 0.565684 0.583037 0.592977 0.609763 0.624313 0.634928 0.654339 0.658268 0.673632 0.708966 0.729718 0.737926 0.754107 0.775118 0.790305 0.803563 0.835726 0.869440 0.889189 0.893162 0.915160 0.937457 0.947024 0.961085 0.999328 1.004292 1.064351 1.081011 1.096278 1.114357 1.161630 1.220048 1.235009 1.273348 1.354500 1.439552 1.469374 1.617129 5.029224 5.044687 5.087124 5.123499 5.137516 5.200555 7.274665 7.332210 22.234635 22.458476 22.488889 22.512608 22.591696 22.592856 22.630998 22.732003 41.375428 41.407905 41.469518 191.493303 191.568346 121.097955 121.096431 29.119097 29.118804 29.119151 15.953744 15.960161 15.954727 15.954909 15.956032 15.956040 15.956184 15.956548 18.405035 18.395173 17.466530 17.473145 17.476852 17.456044 17.461158 17.475808 2.631487 2.525578 2.864896 1.545027 1.902675 1.746069 1.629432 2.308154 2.117287 1.493815 1.744620 1.849346 1.357807 1.417359 1.627801 1.525241 1.799750 1.404200 1.365868 2.294771 1.362302 1.515680 1.069414 1.295168 1.499286 1.374345 1.793886 2.071035 1.718956 1.798996 1.554434 1.820970 2.318977 2.166403 2.030823 2.108866 2.790849 2.096426 1.404210 2.633047 2.456153 2.648596 2.563506 1.613100 1.770988 1.353551 1.331337 1.196033 1.218008 1.292376 1.444543 1.710436 1.299005 1.187157 1.326718 0.982244 1.325872 1.320631 1.394153 1.289701 1.297804 1.133848 1.456885 1.606445 1.508683 1.570117 1.585334 1.895253 1.985634 1.811770 1.540444 1.517297 1.838365 2.127417 2.101363 1.857443 2.221659 1.936620 2.120584 2.108644 2.159148 1.834723 2.683343 2.696004 2.350390 2.292018 2.624872 3.407044 2.559322 2.068356 2.254641 2.314662 2.671294 2.597036 2.894884 2.555902 2.710854 2.667600 2.748023 2.779356 2.666905 2.847874 2.776634 2.806220 2.889847 2.974790 2.977101 3.027866 2.834355 3.033174 3.073327 2.862421 2.839635 2.628362 2.713024 2.723251 2.648743 2.817067 2.868149 2.828419 4.472123 3.465019 4.278983 4.734467 13.869906 13.836440 13.873497 13.858908 13.850422 13.850633 29.684277 29.702691 57.408066 57.408252 57.407524 57.406022 57.380072 57.394795 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74108 1.22731 0.97830 1.00554 1.14139 0.65633 1.79795 1.79705 1.79557 0.21000 0.20987 0.20835 0.69951 0.69002 0.69231 0.55495 0.49602 0.27242 0.74116 1.22718 0.97972 1.00753 1.09105 0.90171 1.79154 1.79781 1.80224 0.21343 0.21234 0.21094 0.58721 0.66941 0.73935 0.53583 0.71324 0.76029 1.13290 0.85886 0.98597 1.01651 1.17187 1.17180 0.90173 0.45986 0.46483 0.32502 1.13289 0.85889 0.98244 1.01860 1.16903 1.06547 1.01344 0.46815 0.41189 0.38949 1.13238 0.85948 0.94871 0.90526 1.22759 0.98384 1.21994 0.45061 0.26796 0.43792 1.17449 0.81391 0.75410 0.58950 0.80487 0.83013 0.92516 0.03943 0.16903 -0.03698 1.17437 0.81419 0.72340 0.78463 0.87701 0.92898 0.83062 0.22790 0.23282 0.10911 1.17439 0.81407 0.75741 0.53504 0.89363 0.80961 0.90956 0.13903 0.16941 0.01748 1.17439 0.81408 0.75708 0.54275 0.85461 0.79415 0.96302 0.02223 0.12916 0.18547 1.17443 0.81429 0.74659 0.56981 0.96245 0.71786 0.89856 0.22279 0.05000 0.10159 1.17443 0.81415 0.75922 0.52455 0.85860 0.79290 0.94849 0.02799 0.15382 0.15089 1.17443 0.81416 0.75948 0.52285 0.87659 0.79796 0.92467 0.13153 0.18422 0.01208 1.17444 0.81417 0.76071 0.52618 0.88277 0.79768 0.91487 0.14907 0.20133 -0.00908 0.50328 0.19753 0.49573 0.19504 0.50690 0.21613 0.50612 0.20323 0.51419 0.28603 0.51396 0.25341 0.51315 0.23927 0.51313 0.23906 0.51370 0.24294 0.48327 0.17800 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 S S O O O C C C C C C C C H H H H H H H H H H 0.826041 0.018050 -0.489337 -0.510286 -0.433670 -0.063646 -0.703019 -0.219628 -0.236936 -0.258352 -0.205041 -0.197983 -0.212125 0.299190 0.309230 0.276969 0.290649 0.199777 0.232633 0.247580 0.247818 0.243360 0.338727 0.00000 -1.45197926e+00 -1.00044769e+00 8.02452646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6906 -2.5429 2.0396 4.9241 -83.7945 -103.0612 -96.2585 11.7613 -2.4107 8.0949 10.5769 -8.6898 -1.8871 11.7613 -2.4107 8.0949 -131.1419 -40.7718 120.2549 -50.6766 3.8082 13.9877 -57.8695 -19.9138 30.7614 15.1198 -2781.6400 -806.2570 -1021.2242 167.5204 -29.3004 -80.1897 192.6376 34.1833 225.2398 -638.6345 -639.1149 -334.4604 109.1519 -26.9188 19.5473 0 -1331.6558251 7.239E-9 1.748E-5 7.863679,-6.4606549,-1.4030241,8.7442282,-1.7923052,6.0183305 C01 [X(C8H10O3S2)] -1.4519793 -1.0004477 0.8024526 @ 0.000056413 -0.000019346 -0.000049607 -0.000034198 0.000008086 -0.000012990 -0.000001473 -0.000008200 0.000007427 -0.000005703 0.000013718 0.000003951 -0.000005229 0.000035155 0.000013776 0.000000649 0.000014487 -0.000010489 0.000059861 0.000023160 0.000023001 -0.000021423 -0.000018138 0.000004316 -0.000016722 -0.000021368 0.000008266 0.000002680 -0.000029787 0.000025705 0.000009441 0.000007912 0.000008820 0.000003512 -0.000006826 -0.000029058 -0.000011841 -0.000016529 0.000001346 -0.000010149 0.000010078 0.000004811 -0.000014289 0.000004934 0.000004309 -0.000001510 0.000002813 -0.000001755 0.000007271 -0.000012190 -0.000009646 -0.000015982 0.000015458 0.000001095 -0.000003312 0.000011660 0.000007075 -0.000006410 0.000002127 -0.000002646 0.000005204 -0.000013323 -0.000008234 -0.000001808 -0.000006809 -0.000005565 0.000005018 0.000002927 0.000016092 208.21379999999988 AuxInfo=1/0/N:13,11,12,8,9,6,3,4,1;10,7,5,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;4.1/rA:23S3S1O1O1OC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s1;s1;;s1;s2;s6;s6;s5s7;s8;s9;s11s12;s7;s7;s8;s9;s10;s10;s11;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000235027 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.21379999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,3,4,1;10,7,5,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;4.1/rA:23S3S1O1O1OC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s1;s1;;s1;s2;s6;s6;s5s7;s8;s9;s11s12;s7;s7;s8;s9;s10;s10;s11;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10745.inp" -scrdir="/scratch/" chk=000235027-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000399 0.000090 0.095799 0.035780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.6263623601 166 376 166 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 0 208.21379999999988 AuxInfo=1/0/N:13,11,12,8,9,6,3,4,1;10,7,5,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;4.1/rA:23S3S1O1O1OC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s1;s1;;s1;s2;s6;s6;s5s7;s8;s9;s11s12;s7;s7;s8;s9;s10;s10;s11;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483655 0.000000 1.626330 3.380209 0.000000 1.637876 3.305882 2.847532 0.000000 4.847116 3.196763 6.249379 4.854058 0.000000 1.891037 3.495327 2.843684 2.853462 5.138236 0.000000 3.236760 1.889018 4.448084 3.065618 2.497131 4.394755 0.000000 2.836153 4.169146 4.086774 3.116110 4.897470 1.403650 4.598938 0.000000 2.827151 4.218185 3.096375 4.091851 6.125428 1.403666 5.492084 2.484198 0.000000 3.962614 2.846689 5.437553 3.607025 1.463241 4.548743 1.535209 4.301873 5.739294 0.000000 4.148247 5.339385 5.213008 4.506652 5.739562 2.405838 5.867307 1.413935 2.847842 5.381896 0.000000 4.142388 5.376552 4.487865 5.222595 6.805848 2.405642 6.583098 2.846809 1.414668 6.575526 2.458346 0.000000 4.659724 5.846222 5.372322 5.387480 6.631217 2.768832 6.737730 2.452436 2.453197 6.418941 1.415162 1.414710 0.000000 4.144720 2.416829 5.143144 4.019259 2.794527 5.410634 1.104277 5.684210 6.420247 2.200604 6.932014 7.540578 7.758015 0.000000 2.911532 2.456292 4.062482 2.314521 3.456536 4.324179 1.108087 4.545568 5.506018 2.197749 5.910092 6.669429 6.835552 1.803755 0.000000 2.948577 4.149323 4.408330 2.662935 4.458090 2.179533 4.110079 1.094724 3.466614 3.656949 2.196793 3.940984 3.455086 5.209809 3.962584 0.000000 2.931555 4.230997 2.637865 4.405927 6.599132 2.178358 5.714189 3.465781 1.094493 6.215500 3.941813 2.199033 3.456513 6.535339 5.709161 4.354068 0.000000 3.536751 3.101007 5.131112 3.089023 2.135204 3.802133 2.176195 3.329538 5.073666 1.110557 4.386043 5.808027 5.518390 3.108844 2.489893 2.598048 5.692946 0.000000 4.814746 3.820844 6.274985 4.149551 2.048386 5.483577 2.169872 5.110268 6.739169 1.103815 6.167122 7.558061 7.306992 2.514107 2.572198 4.309681 7.236244 1.795473 0.000000 5.008895 6.084158 6.185503 5.100755 5.967199 3.403118 6.361059 2.172946 3.942469 5.642794 1.094662 3.449981 2.182798 7.422787 6.409789 2.528905 5.036372 4.595798 6.293485 0.000000 5.000476 6.141373 5.079915 6.193451 7.699877 3.402978 7.499473 3.941451 2.173426 7.557318 3.449889 1.094664 2.182121 8.407737 7.615904 5.035564 2.531981 6.840357 8.568175 4.354051 0.000000 5.754775 6.862322 6.427352 6.443292 7.426124 3.863897 7.742117 3.441650 3.442460 7.317236 2.176378 2.176139 1.095066 8.754363 7.876433 4.360172 4.362058 6.403678 8.175740 2.509895 2.509279 0.000000 4.469440 2.693801 5.782000 4.804180 0.994807 4.615378 2.651040 4.535281 5.443718 2.003724 5.320721 6.104295 6.044472 3.040642 3.654311 4.315512 5.870544 2.426191 2.874059 5.676236 6.932771 6.839990 0.000000 C8H10O3S2 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 0 208.21379999999988 AuxInfo=1/0/N:13,11,12,8,9,6,3,4,1;10,7,5,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;4.1/rA:23S3S1O1O1OC3CC3C3CC3C3C3HHHHHHHHHH/rB:;s1;s1;;s1;s2;s6;s6;s5s7;s8;s9;s11s12;s7;s7;s8;s9;s10;s10;s11;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8279898 0.4151234 0.3377957 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= 5671 NPrTT= 27796 LenC2= 5146 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.12D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1331.07432633733 -1330.41031378037 0.664012556958 -1331.28963026421 -0.879316483840 -1331.46273260048 -0.173102336265 -1331.54787883456 -0.085146234080 -1331.61854214261 -0.070663308051 -1331.64231055708 -0.023768414472 -1331.65411895408 -0.011808397001 -1331.65571879965 -0.001599845566 -1331.65577468722 -0.000055887571 -1331.65578791133 -0.000013224109 -1331.65579001858 -0.000002107255 -1331.65581646516 -0.000026446573 -1331.65581651092 -0.000000045763 -1331.65581625724 0.000000253675 -1331.65581654490 -0.000000287654 -1331.65581668056 -0.000000135657 -1331.65581668485 -0.000000004296 -1331.65581668548 -0.000000000624 -1331.65581668557 -0.000000000096 -1331.65581668558 -0.000000000006 -1331.65581669 21 1.326920544080e+03 -5.151384086467e+03 1.488181363341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406217. 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= 13861 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= 8.63D-15 1.39D-09 XBig12= 6.32D+02 1.80D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 4.11D+02 3.74D+00. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 1.74D+00 3.67D-01. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 1.30D-03 3.87D-03. 58 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 1.42D-07 3.59D-05. 9 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 1.62D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 2.96D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.686 1.029 134.449 -7.651 11.192 114.017 386.912 -60.896 324.164 16.772 18.950 349.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.900S 2017-12-18T00:45:47.000+01:00 -88.30288 -88.11362 -18.79656 -18.79336 -18.76230 -9.98413 -9.95663 -9.95565 -9.95483 -9.94917 -9.94890 -9.94776 -9.94231 -7.89539 -7.71269 -5.91583 -5.91343 -5.91163 -5.73632 -5.73229 -5.72154 -0.98822 -0.93129 -0.90403 -0.82563 -0.73960 -0.73125 -0.72128 -0.66202 -0.63131 -0.59169 -0.56926 -0.54734 -0.50924 -0.46430 -0.45709 -0.45127 -0.44155 -0.43003 -0.42037 -0.41378 -0.40543 -0.39933 -0.37114 -0.36033 -0.35846 -0.34779 -0.31996 -0.28358 -0.27791 -0.27289 -0.27066 -0.26582 -0.26413 -0.25675 -0.23315 -0.21971 -0.16804 -0.09795 -0.08017 -0.05082 -0.03046 -0.02268 0.01106 0.04972 0.06043 0.07485 0.09679 0.10312 0.11338 0.11868 0.12985 0.13159 0.13637 0.15693 0.17184 0.18470 0.19160 0.20442 0.22934 0.23950 0.24683 0.26419 0.26735 0.28930 0.29771 0.29993 0.31102 0.31647 0.32489 0.32795 0.33854 0.35026 0.36697 0.36987 0.37528 0.38024 0.39266 0.40965 0.42569 0.43367 0.44638 0.46150 0.48470 0.51041 0.55218 0.55931 0.56569 0.58303 0.59298 0.60981 0.62431 0.63495 0.65436 0.65827 0.67364 0.70896 0.72974 0.73791 0.75410 0.77512 0.79030 0.80357 0.83572 0.86942 0.88919 0.89316 0.91516 0.93746 0.94703 0.96107 0.99931 1.00430 1.06435 1.08100 1.09627 1.11435 1.16162 1.22005 1.23500 1.27333 1.35449 1.43955 1.46937 1.61714 5.02923 5.04470 5.08712 5.12350 5.13750 5.20057 7.27467 7.33221 22.23464 22.45848 22.48889 22.51261 22.59170 22.59286 22.63100 22.73201 41.37543 41.40791 41.46951 191.49330 191.56834 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 S S O O O C C C C C C C C H H H H H H H H H H 0.826185 0.017987 -0.489327 -0.510300 -0.433670 -0.063546 -0.703082 -0.219853 -0.236925 -0.258305 -0.205018 -0.198011 -0.212148 0.299218 0.309255 0.277014 0.290638 0.199761 0.232625 0.247559 0.247845 0.243363 0.338735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O O C C C C C C C C 0.826185 0.017987 -0.489327 -0.510300 -0.094935 -0.063546 -0.094608 0.057160 0.053712 0.174081 0.042541 0.049834 0.031215 0.00000 1.48739379e+00 1.22304207e+00 -2.11019728e-01 1.89685721e+02 1.02859967e+00 1.34449142e+02 -7.65053580e+00 1.11918502e+01 1.14017450e+02 -13.0099 -8.9836 -0.0012 -0.0010 -0.0002 3.6277 19.5643 32.9066 41.6596 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 18.4673 32.4956 41.5981 68.6807 106.6397 143.9675 166.3261 176.3214 187.2447 243.5177 246.6458 284.6228 342.0713 376.7810 402.6372 404.7494 439.9590 444.5782 495.3289 599.3665 605.7470 652.1239 685.4264 758.1645 795.6265 797.8685 842.6249 914.4951 930.2217 930.4206 972.9848 982.0864 1001.7404 1006.0773 1006.7303 1040.0098 1042.0644 1077.6987 1147.3248 1174.6121 1178.3451 1198.8994 1283.1754 1301.9459 1320.8815 1371.2535 1382.8804 1393.8141 1436.5836 1449.4135 1460.5364 1572.1074 1602.3107 2965.8415 2988.1427 3065.9549 3079.0514 3141.5931 3150.8478 3159.0217 3168.2214 3177.8888 3496.2337 4.4522 5.7665 4.2865 8.9771 3.9466 5.8641 5.9510 5.9747 7.1870 10.9867 8.5633 2.5726 6.5990 9.5006 2.5890 2.3191 2.1902 2.3429 4.4326 6.4851 4.3408 6.9793 2.5161 1.3833 16.9934 2.0568 1.2453 2.3359 3.4536 1.9045 6.3844 1.3882 1.7058 2.1920 1.9429 3.0615 2.0777 1.5425 1.1208 1.0565 1.1215 1.2214 1.2206 1.3036 1.2091 1.2037 8.2621 1.0973 2.2501 2.0096 1.0861 5.7963 6.9432 1.0667 1.0613 1.0955 1.1010 1.0860 1.0884 1.0927 1.0970 1.1017 1.0653 0.0009 0.0036 0.0044 0.0249 0.0264 0.0716 0.0970 0.1094 0.1485 0.3839 0.3069 0.1228 0.4549 0.7947 0.2473 0.2238 0.2498 0.2728 0.6408 1.3726 0.9384 1.7487 0.6965 0.4685 6.3379 0.7715 0.5210 1.1510 1.7607 0.9714 3.5611 0.7889 1.0085 1.3072 1.1602 1.9510 1.3293 1.0555 0.8692 0.8588 0.9175 1.0344 1.1842 1.3019 1.2429 1.3335 9.3091 1.2560 2.7359 2.4874 1.3651 8.4404 10.5028 5.5281 5.5833 6.0675 6.1500 6.3150 6.3666 6.4250 6.4879 6.5554 7.6722 1.0270 2.4909 0.7560 0.4656 5.4478 1.4884 5.5362 1.2099 3.3842 0.4500 8.4571 2.2350 0.7212 35.5421 7.6442 26.7725 84.6859 80.6033 91.4983 0.0121 12.8787 1.9564 27.3228 73.5636 60.3780 8.1080 0.7475 63.1692 37.3225 15.2235 6.2012 0.0369 4.2203 0.1889 1.5181 55.0166 20.7116 6.0302 24.2058 0.1316 7.8978 23.7128 8.0934 3.3070 18.1599 43.8885 6.4680 40.6575 15.0233 16.7163 6.1668 5.0702 0.8671 48.5386 2.1066 21.3713 7.0058 1.0775 7.7409 1.2096 2.2439 22.4033 1.5909 16 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.05 -0.01 0.05 0.08 -0.05 -0.02 0.03 0.03 -0.03 0.08 -0.03 -0.08 -0.02 0.17 0.03 0.01 -0.01 -0.08 -0.11 -0.07 0.00 0.09 -0.13 0.09 -0.10 0.09 -0.16 -0.14 0.10 0.03 0.05 -0.13 0.12 -0.14 0.09 0.09 -0.07 -0.02 -0.04 -0.11 -0.18 -0.12 -0.19 -0.13 -0.05 0.18 -0.21 0.11 -0.15 0.18 -0.21 -0.16 0.21 -0.24 -0.24 0.06 0.00 0.10 -0.22 0.16 -0.23 0.17 0.11 -0.10 -0.03 -0.02 0.06 0.20 -0.03 -0.02 0.02 0.01 -0.05 -0.05 0.01 -0.02 0.06 -0.07 0.00 0.00 0.43 0.05 0.14 -0.06 0.01 0.00 -0.03 -0.03 -0.09 -0.10 0.04 -0.04 -0.04 0.01 0.02 0.13 -0.09 0.08 -0.13 0.08 -0.07 -0.07 0.04 -0.01 -0.12 0.08 -0.06 -0.02 0.15 -0.23 -0.22 -0.15 -0.14 -0.11 0.05 -0.06 -0.01 -0.01 0.05 0.09 -0.29 0.24 0.08 -0.05 0.00 -0.16 0.10 -0.11 -0.06 0.04 0.00 -0.14 0.10 -0.08 0.44 -0.03 0.18 -0.01 0.05 0.04 0.06 0.00 -0.05 -0.03 0.02 0.13 -0.04 0.13 0.02 0.01 -0.04 0.03 0.01 0.02 0.01 -0.06 -0.09 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