Gaussian 09 GINC-KIMIK2033 CBGUSER 000090085 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.1374159999999 0 1 AuxInfo=1/0/N:15,13,14,16,12,10,11,6,5,2,3,4,9,7,8,1/E:(10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:20SFFFFFO1O1NC3CC3C3C3C3C3HHHH/rB:;;;;;s1;s1;s1;s9;s1s2s3s4;s5s10;s10;s12;s13;s6s14s15;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23869.inp" -scrdir="/scratch/" chk=000090085.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 5 6 9 9 10 10 12 13 13 14 14 15 15 7 8 9 11 11 11 11 12 16 10 17 12 13 14 15 18 16 19 16 20 1.451 1.4493 1.7212 1.7681 1.3548 1.3556 1.3546 1.3404 1.3392 1.4279 1.0289 1.3949 1.3948 1.3949 1.395 1.0868 1.3948 1.0859 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 1 1 10 9 9 12 1 1 1 2 2 3 5 5 10 10 10 15 12 12 16 13 13 16 6 6 14 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 11 9 11 11 10 17 17 12 13 13 2 3 4 3 4 4 10 14 14 15 18 18 16 19 19 16 20 20 14 15 15 120.6131 108.3655 106.7367 110.9819 107.8011 100.3456 118.4758 115.0157 113.7051 120.1172 119.8818 120.001 111.8447 111.0675 112.0428 107.135 107.4533 107.0229 120.4896 119.5174 119.993 120.0047 120.9037 119.0863 120.0102 119.9905 119.9994 119.996 120.0291 119.9746 120.0045 120.0003 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 1 1 17 17 9 9 13 13 9 9 12 12 5 5 10 10 10 10 18 18 12 12 19 19 13 13 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 17 10 17 10 17 2 3 4 2 3 4 2 3 4 12 13 12 13 5 14 5 14 15 18 15 18 16 19 16 19 16 20 16 20 6 15 6 15 6 14 6 14 -168.6575 52.0704 -34.0706 -173.3427 79.6855 -59.5866 -52.9064 66.7354 -173.6319 176.1695 -64.1887 55.444 60.0076 179.6495 -60.7179 -109.8399 70.1686 29.9386 -150.0528 -0.0012 -179.9929 179.9903 -0.0014 179.9762 0.8213 -0.0153 -179.1702 -179.978 0.0036 0.0138 179.9954 0.0196 -179.7982 179.1899 -0.628 179.9431 -0.0095 -0.0385 -179.9911 -179.9599 -0.0073 -0.1419 179.8107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30728 LenC2= 5246 LenP2D= 17566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.41D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00379 0.01108 0.01594 0.01973 0.02144 0.02156 0.02157 0.02159 0.02167 0.02219 0.02453 0.02778 0.05634 0.07867 0.08660 0.09100 0.09653 0.10579 0.12004 0.12689 0.14195 0.16001 0.16012 0.16093 0.19153 0.21771 0.22293 0.23193 0.23271 0.24710 0.24818 0.25021 0.25188 0.26706 0.27418 0.35222 0.35285 0.35534 0.42383 0.42570 0.42849 0.44758 0.46439 0.46607 0.47086 0.49307 0.49712 0.51825 0.53531 0.54456 0.57066 0.61294 0.94879 RFO step: Lambda=-6.36015311D-08. 1 2 0.00079683 0.00000029 0.00000045 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.04612 3.05104 3.76181 4.07072 2.65057 2.61848 2.61990 2.65369 2.64359 2.65776 1.96281 2.69637 2.69692 2.63913 2.65653 2.06487 2.66274 2.06431 2.66476 2.06484 2.14756 1.86098 1.86262 1.85259 1.82986 1.90130 2.02649 1.81911 1.99280 2.13292 2.09840 2.05100 1.87565 1.92060 1.91585 1.91070 1.91265 1.92766 2.04931 2.07967 2.15385 2.10752 2.06700 2.10867 2.03161 2.12603 2.12547 2.06944 2.12006 2.09361 2.05824 2.07260 2.15232 3.09094 0.88307 -0.87515 -3.08302 1.08682 -1.12104 -1.79343 0.28582 2.41082 2.18655 -2.01738 0.10762 0.20962 2.28887 -1.86931 -2.00199 1.18543 0.11574 -2.98003 0.04423 -3.06832 3.14118 0.02864 3.09981 -0.04550 0.00193 3.13980 3.13314 0.00423 -0.03798 3.11630 -0.02021 3.13457 3.12519 -0.00322 -3.13106 0.01812 -0.00214 -3.13615 -3.12380 0.01015 0.00482 3.13877 -0.00002 -0.00002 -0.00003 0.00006 0.00000 0.00006 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00003 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00005 0.00003 -0.00055 0.00008 -0.00003 0.00000 0.00007 0.00001 -0.00002 0.00013 -0.00001 -0.00002 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00009 0.00017 0.00011 0.00007 0.00017 -0.00051 0.00011 0.00017 0.00002 -0.00011 0.00009 0.00002 0.00001 -0.00009 0.00012 0.00003 -0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00026 0.00003 0.00030 0.00007 0.00030 0.00007 -0.00076 -0.00076 -0.00078 -0.00082 -0.00083 -0.00084 -0.00076 -0.00076 -0.00078 0.00001 0.00020 0.00034 0.00053 -0.00001 0.00030 -0.00019 0.00012 -0.00027 -0.00017 -0.00009 0.00002 0.00031 0.00021 -0.00001 -0.00010 -0.00005 0.00004 -0.00016 -0.00006 0.00004 -0.00014 0.00014 -0.00005 -0.00001 0.00018 -0.00011 0.00008 -0.00004 -0.00004 -0.00089 0.00056 -0.00001 0.00010 0.00019 0.00003 -0.00002 0.00006 0.00001 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00013 0.00014 0.00016 0.00011 -0.00030 0.00017 0.00008 -0.00017 -0.00015 0.00011 0.00004 -0.00008 0.00013 0.00002 0.00005 -0.00001 -0.00010 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00046 -0.00043 -0.00049 -0.00045 -0.00042 -0.00038 0.00086 0.00094 0.00091 0.00074 0.00083 0.00080 0.00064 0.00073 0.00069 -0.00100 -0.00093 -0.00090 -0.00082 0.00005 -0.00003 -0.00002 -0.00010 0.00003 -0.00010 0.00011 -0.00002 -0.00007 -0.00004 0.00002 0.00005 -0.00003 -0.00010 0.00010 0.00002 0.00008 0.00007 0.00005 0.00004 -0.00007 -0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00144 0.00064 -0.00004 0.00010 0.00026 0.00004 -0.00004 0.00019 0.00000 -0.00007 -0.00009 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00013 0.00004 0.00025 0.00022 0.00028 -0.00081 0.00028 0.00024 -0.00015 -0.00026 0.00019 0.00006 -0.00007 0.00004 0.00013 0.00008 -0.00006 -0.00013 0.00001 -0.00001 -0.00001 -0.00005 0.00012 -0.00007 0.00001 -0.00004 0.00004 0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00020 -0.00039 -0.00018 -0.00037 -0.00012 -0.00031 0.00010 0.00018 0.00013 -0.00008 0.00000 -0.00005 -0.00012 -0.00004 -0.00009 -0.00100 -0.00073 -0.00056 -0.00029 0.00004 0.00027 -0.00021 0.00002 -0.00024 -0.00026 0.00002 0.00000 0.00024 0.00018 0.00001 -0.00006 -0.00009 -0.00006 -0.00006 -0.00004 0.00012 -0.00007 0.00018 -0.00001 -0.00008 0.00011 -0.00011 0.00009 3.04613 3.05102 3.76038 4.07136 2.65053 2.61859 2.62016 2.65373 2.64355 2.65795 1.96281 2.69630 2.69682 2.63913 2.65656 2.06487 2.66272 2.06432 2.66476 2.06485 2.14744 1.86102 1.86287 1.85281 1.83014 1.90049 2.02678 1.81935 1.99266 2.13266 2.09859 2.05106 1.87558 1.92064 1.91598 1.91078 1.91259 1.92753 2.04932 2.07966 2.15383 2.10747 2.06712 2.10859 2.03162 2.12599 2.12550 2.06948 2.12004 2.09359 2.05827 2.07261 2.15228 3.09073 0.88268 -0.87534 -3.08339 1.08670 -1.12135 -1.79334 0.28600 2.41096 2.18647 -2.01738 0.10757 0.20950 2.28883 -1.86940 -2.00299 1.18469 0.11519 -2.98032 0.04427 -3.06804 3.14097 0.02866 3.09957 -0.04576 0.00196 3.13980 3.13338 0.00441 -0.03797 3.11624 -0.02029 3.13450 3.12513 -0.00326 -3.13094 0.01805 -0.00196 -3.13616 -3.12388 0.01027 0.00472 3.13886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.002794 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224836e-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 1 1 1 1 2 3 4 5 6 9 9 10 10 12 13 13 14 14 15 15 7 8 9 11 11 11 11 12 16 10 17 12 13 14 15 18 16 19 16 20 1.6119 1.6145 1.9907 2.1541 1.4026 1.3856 1.3864 1.4043 1.3989 1.4064 1.0387 1.4269 1.4271 1.3966 1.4058 1.0927 1.4091 1.0924 1.4101 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 7 8 8 9 1 1 10 9 9 12 1 1 1 2 2 3 5 5 10 10 10 15 12 12 16 13 13 16 6 6 14 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 11 9 11 11 10 17 17 12 13 13 2 3 4 3 4 4 10 14 14 15 18 18 16 19 19 16 20 20 14 15 15 123.0463 106.6264 106.7201 106.1454 104.8435 108.9367 116.1096 104.2275 114.1793 122.2074 120.2294 117.5136 107.4666 110.0423 109.7699 109.4749 109.5867 110.4468 117.4168 119.1564 123.4063 120.7518 118.4303 120.8176 116.4027 121.8128 121.7804 118.5702 121.4705 119.955 117.9283 118.7514 123.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 1 1 17 17 9 9 13 13 9 9 12 12 5 5 10 10 10 10 18 18 12 12 19 19 13 13 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 17 10 17 10 17 2 3 4 2 3 4 2 3 4 12 13 12 13 5 14 5 14 15 18 15 18 16 19 16 19 16 20 16 20 6 15 6 15 6 14 6 177.0975 50.5963 -50.1427 -176.6439 62.2705 -64.2307 -102.7562 16.3762 138.13 125.2801 -115.5875 6.1663 12.0101 131.1425 -107.1037 -114.7055 67.9199 6.6317 -170.7429 2.5342 -175.8015 179.9766 1.6408 177.6062 -2.607 0.1108 179.8976 179.5158 0.2424 -2.1759 178.5507 -1.1579 179.5974 179.0604 -0.1843 -179.3964 1.0382 -0.1227 -179.6881 -178.9803 0.5817 0.2762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.1374159999999 AuxInfo=1/0/N:15,13,14,16,12,10,11,6,5,2,3,4,9,7,8,1/E:(10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:20SFFFFFO1O1NC3CC3C3C3C3C3HHHH/rB:;;;;;s1;s1;s1;s9;s1s2s3s4;s5s10;s10;s12;s13;s6s14s15;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.596936 0.000000 2.585947 2.180677 0.000000 2.599786 2.184314 2.178990 0.000000 3.951227 3.321271 4.820165 2.996177 0.000000 6.554272 7.366763 7.790083 5.780090 4.730991 0.000000 1.450976 2.939490 3.047737 3.772859 4.923527 7.889618 0.000000 1.449344 3.784309 3.044045 2.985170 4.723678 6.215238 2.519473 0.000000 1.721162 2.997075 3.915043 3.008142 2.792622 5.556907 2.577103 2.617148 0.000000 2.710148 3.835746 4.591295 3.066679 2.374832 4.128999 3.877606 3.020703 1.427911 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74093 1.22754 0.97494 1.00653 1.15918 0.37593 1.79997 1.79970 1.80001 0.20752 0.20818 0.20742 0.75590 0.74471 0.75690 0.35261 0.40279 0.32487 1.13101 0.86121 1.03421 0.89243 1.38999 1.25475 1.28118 0.46888 0.38084 0.40349 1.13102 0.86120 1.03536 0.89424 1.23694 1.41532 1.27143 0.37049 0.48243 0.39430 1.13101 0.86122 1.03317 0.89727 1.23452 1.35910 1.33298 0.36798 0.44718 0.43301 1.13093 0.86134 1.02488 0.91000 1.34694 1.22501 1.37039 0.44598 0.37081 0.47397 1.13093 0.86134 1.02601 0.90665 1.15843 1.43071 1.35252 0.33926 0.48447 0.46584 1.13261 0.85893 0.96652 1.02443 1.03548 1.21030 1.14054 0.31505 0.43685 0.38462 1.13261 0.85893 0.96707 1.02411 1.20141 1.11775 1.06857 0.41426 0.37189 0.34801 1.15928 0.83091 0.81741 0.87245 0.91401 1.16995 0.99991 0.14960 0.49434 0.29245 1.17425 0.81407 0.75313 0.34229 0.81244 0.93835 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AuxInfo=1/0/N:15,13,14,16,12,10,11,6,5,2,3,4,9,7,8,1/E:(10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:20SFFFFFO1O1NC3CC3C3C3C3C3HHHH/rB:;;;;;s1;s1;s1;s9;s1s2s3s4;s5s10;s10;s12;s13;s6s14s15;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.901968 0.000000 2.933632 2.276682 0.000000 2.929623 2.278861 2.276899 0.000000 4.234050 3.130337 5.212502 4.940779 0.000000 6.777547 6.356352 8.293486 6.647561 4.820318 0.000000 1.611936 3.784220 3.128388 4.075980 5.112389 8.253089 0.000000 1.614540 3.945938 3.891341 3.051320 5.214946 6.526230 2.836104 0.000000 1.990666 3.283761 4.380752 4.168875 2.824154 5.614155 2.897821 2.890843 0.000000 2.899144 3.462402 5.028722 4.215135 2.419330 4.208920 4.160146 3.293114 1.406424 0.000000 2.154134 1.402624 1.385641 1.386391 4.214961 6.926425 3.039174 3.004828 3.374353 3.781439 0.000000 3.964413 3.439245 5.457419 4.654152 1.404274 3.659953 5.157051 4.534199 2.480546 1.426858 4.228739 0.000000 3.473429 4.468631 5.818389 4.570374 3.712079 3.694335 4.865471 3.163193 2.456799 1.427148 4.508945 2.440100 0.000000 5.152320 4.417253 6.524767 5.372969 2.415226 2.406017 6.465662 5.439290 3.770646 2.486075 5.235765 1.396565 2.857012 0.000000 4.759699 5.244213 6.810156 5.262585 4.209731 2.417274 6.221547 4.317288 3.743692 2.462645 5.439980 2.805687 1.405774 2.481285 0.000000 5.432560 5.195138 7.095336 5.605875 3.677174 1.398930 6.876159 5.300041 4.215478 2.810012 5.727963 2.384524 2.420888 1.409060 1.410128 0.000000 2.461288 3.108697 4.292331 4.504759 2.399002 6.112127 2.958680 3.714684 1.038672 2.062413 3.471980 2.608269 3.350986 3.997084 4.518115 4.735489 0.000000 3.279441 4.938355 5.894204 4.707159 4.586134 4.590068 4.571663 2.609226 2.668044 2.171533 4.677468 3.427929 1.092684 3.949511 2.178081 3.421622 3.686032 0.000000 6.039144 4.873780 7.096608 6.028691 2.673241 2.657432 7.289826 6.437901 4.657882 3.478182 5.877586 2.179937 3.949350 1.092388 3.471467 2.190910 4.706537 5.041838 0.000000 5.464268 6.159376 7.569702 5.866240 5.302103 2.643469 6.929754 4.732637 4.638177 3.461337 6.209807 3.897916 2.184934 3.458809 1.092668 2.172808 5.490305 2.536011 4.358174 0.000000 0.7645907 0.2727855 0.2593017 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= 169 169 169 169 169 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30728 LenC2= 5157 LenP2D= 16966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1369.64007333423 -1369.09872212692 0.541351207308 -1370.05721348010 -0.958491353171 -1370.17339890296 -0.116185422864 -1370.22664453493 -0.053245631972 -1370.23611708195 -0.009472547021 -1370.23740206223 -0.001284980280 -1370.23762160214 -0.000219539907 -1370.23767535974 -0.000053757601 -1370.23767739547 -0.000002035727 -1370.23769837108 -0.000020975616 -1370.23769820878 0.000000162303 -1370.23769874929 -0.000000540515 -1370.23769893243 -0.000000183130 -1370.23769894994 -0.000000017511 -1370.23769895183 -0.000000001892 -1370.23769895224 -0.000000000414 -1370.23769895227 -0.000000000027 -1370.23769895226 0.000000000011 -1370.23769895 19 1.367364603508e+03 -6.016136679470e+03 1.889779925724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 939524096 MDV= 818096791 LenX= 818096791 LenY= 818065374 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05968280e+00 5.24344298e-01 4.32956614e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.051286085 0.051857962 0.047612034 0.009902278 0.024155632 0.035713825 0.031335641 -0.008472772 -0.025618392 -0.037870070 0.011584451 -0.019619003 0.025508798 0.035763396 0.016066907 -0.041069995 0.006439302 -0.016822060 0.133363263 -0.039804713 0.096192502 -0.063720423 -0.099804714 -0.122950860 -0.034696867 0.016595716 0.021174823 0.019047937 -0.009002779 0.010409264 0.019430935 0.052831235 -0.034300296 -0.035666217 -0.027728407 -0.019202995 -0.006474148 -0.007664540 -0.002591359 -0.005955456 0.016548843 0.001658969 -0.006996697 -0.012992855 -0.005539896 0.039781721 -0.005476595 0.015908767 0.007021554 -0.004936759 0.002643250 0.003854526 -0.001974302 0.001495522 -0.002016428 0.005882404 -0.000138757 -0.003494267 -0.003800506 -0.002092243 0.133363263 0.038102247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1370.32800867684 -1370.32802856931 -0.000019892464 -1370.32802493655 0.000003632753 -1370.32802884170 -0.000003905151 -1370.32802891202 -0.000000070314 -1370.32802894283 -0.000000030816 -1370.32802895182 -0.000000008983 -1370.32802895269 -0.000000000876 -1370.32802895288 -0.000000000188 -1370.32802895291 -0.000000000028 -1370.32802895 10 1.365164468428e+03 -5.837345433470e+03 1.802752175315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 939524096 MDV= 818096791 LenX= 818096791 LenY= 818065374 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74116 1.22717 0.97977 1.00398 1.17129 0.59665 1.79588 1.79720 1.79539 0.20935 0.20977 0.20955 0.68342 0.69349 0.67626 0.38977 0.46213 0.39962 1.13106 0.86121 1.03451 0.90883 1.32385 1.20697 1.36936 0.45014 0.37690 0.47849 1.13107 0.86119 1.03799 0.90299 1.10546 1.38542 1.40897 0.31258 0.47491 0.48914 1.13107 0.86118 1.03792 0.90248 1.38490 1.39248 1.12240 0.47829 0.47941 0.32065 1.13099 0.86130 1.02707 0.92000 1.34233 1.24311 1.32812 0.46231 0.40783 0.46417 1.13100 0.86130 1.02823 0.91627 1.15170 1.42072 1.34157 0.36724 0.49115 0.47108 1.13292 0.85881 0.98839 1.01828 0.95586 1.22027 1.06750 0.34757 0.48795 0.40927 1.13290 0.85884 0.98592 1.01844 1.16576 1.02026 1.06351 0.45917 0.37887 0.41127 1.15980 0.83037 0.86522 0.91919 0.87078 1.13480 0.90303 0.17112 0.39293 0.27931 1.17431 0.81411 0.75799 0.36042 0.82725 0.91133 0.86329 0.01464 -0.05776 0.15222 1.17506 0.81380 0.83139 0.37498 0.68519 0.79382 0.74232 0.06771 0.10230 0.09159 1.17451 0.81388 0.78045 0.32685 0.88824 0.78428 0.81409 0.00754 -0.00468 0.14944 1.17442 0.81405 0.76180 0.53374 0.87675 0.93522 0.78690 0.04625 0.13118 0.15001 1.17427 0.81417 0.74812 0.55547 0.88704 0.94167 0.83116 0.14064 0.17022 0.21033 1.17433 0.81416 0.75113 0.55485 0.89640 0.90785 0.83132 0.11808 0.10741 0.21756 1.17455 0.81399 0.78626 0.31429 0.71233 0.95479 0.80902 0.04545 -0.12274 0.13028 0.48616 0.19434 0.50541 0.19770 0.50076 0.20503 0.50673 0.21906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F F F F O O N C C C C C C C H H H H 0.958137 -0.141337 -0.109712 -0.110785 -0.187239 -0.180262 -0.486833 -0.494953 -0.526545 0.182199 0.321837 0.265390 -0.210315 -0.473098 -0.373095 0.381781 0.319500 0.296893 0.294218 0.274219 0.00000 -1.34452611e+00 6.66738911e-01 1.12842953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4174 1.6947 0.2868 3.8253 -107.1758 -99.0689 -99.6377 7.4251 -3.5414 1.6654 -5.2150 2.8919 2.3231 7.4251 -3.5414 1.6654 -63.4873 45.9477 -11.2980 -46.7180 27.6095 -12.1743 -17.6816 20.8513 -9.7066 -1.7112 -3701.9682 -891.7634 -639.8600 165.2919 -66.6869 135.3303 4.3663 47.1996 23.4316 -677.6084 -697.7745 -271.4783 53.0941 21.0743 59.4908 0 -1370.328029 9.136E-9 2.453E-5 -3.8772336,2.1500544,1.7271792,5.5203531,-2.6329689,1.2382087 C01 [X(C7H4F5N1O2S1)] -1.3445261 0.6667389 0.112843 @ -0.000022757 -0.000070609 0.000042733 -0.000000726 -0.000004037 -0.000001490 0.000061762 0.000011841 -0.000018644 -0.000017632 -0.000016911 -0.000093788 0.000004806 0.000008913 0.000013962 0.000010433 0.000005335 -0.000000083 -0.000023059 -0.000015377 -0.000012841 0.000008858 0.000001000 0.000019761 0.000029391 -0.000003616 -0.000006087 -0.000018122 0.000000589 -0.000008108 -0.000033157 0.000037873 0.000086419 0.000007660 -0.000002462 -0.000012255 0.000016236 0.000007801 0.000007515 0.000004517 0.000007389 -0.000000930 -0.000001367 0.000002961 -0.000003962 -0.000017977 0.000000403 0.000007303 -0.000001611 0.000016521 -0.000018722 -0.000009210 0.000000693 -0.000001123 0.000006545 0.000004509 -0.000000256 -0.000004590 0.000007183 0.000000597 257.1374159999999 AuxInfo=1/0/N:15,13,14,16,12,10,11,6,5,2,3,4,9,7,8,1/E:(10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:20SFFFFFO1O1NC3CC3C3C3C3C3HHHH/rB:;;;;;s1;s1;s1;s9;s1s2s3s4;s5s10;s10;s12;s13;s6s14s15;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000090085 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H4F5NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.1374159999999 0 1 AuxInfo=1/0/N:15,13,14,16,12,10,11,6,5,2,3,4,9,7,8,1/E:(10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:20SFFFFFO1O1NC3CC3C3C3C3C3HHHH/rB:;;;;;s1;s1;s1;s9;s1s2s3s4;s5s10;s10;s12;s13;s6s14s15;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25012.inp" -scrdir="/scratch/" chk=000090085-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 000090085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000193 0.000048 0.192694 0.038603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.372485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.1007966893 176 412 176 65 65 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.1374159999999 AuxInfo=1/0/N:15,13,14,16,12,10,11,6,5,2,3,4,9,7,8,1/E:(10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:20SFFFFFO1O1NC3CC3C3C3C3C3HHHH/rB:;;;;;s1;s1;s1;s9;s1s2s3s4;s5s10;s10;s12;s13;s6s14s15;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.901969 0.000000 2.933633 2.276682 0.000000 2.929622 2.278861 2.276898 0.000000 4.234050 3.130337 5.212502 4.940778 0.000000 6.777547 6.356351 8.293485 6.647561 4.820318 0.000000 1.611936 3.784221 3.128388 4.075980 5.112389 8.253089 0.000000 1.614539 3.945938 3.891341 3.051320 5.214946 6.526230 2.836104 0.000000 1.990666 3.283761 4.380752 4.168875 2.824154 5.614154 2.897821 2.890842 0.000000 2.899144 3.462402 5.028721 4.215135 2.419330 4.208920 4.160146 3.293114 1.406424 0.000000 2.154134 1.402624 1.385641 1.386391 4.214961 6.926425 3.039174 3.004828 3.374353 3.781439 0.000000 3.964413 3.439244 5.457419 4.654152 1.404275 3.659952 5.157051 4.534199 2.480547 1.426858 4.228739 0.000000 3.473429 4.468630 5.818388 4.570374 3.712079 3.694334 4.865471 3.163194 2.456798 1.427148 4.508945 2.440099 0.000000 5.152320 4.417253 6.524766 5.372968 2.415226 2.406017 6.465662 5.439290 3.770647 2.486076 5.235765 1.396565 2.857012 0.000000 4.759700 5.244214 6.810156 5.262586 4.209732 2.417274 6.221548 4.317288 3.743693 2.462646 5.439981 2.805687 1.405775 2.481285 0.000000 5.432560 5.195138 7.095336 5.605875 3.677174 1.398930 6.876159 5.300041 4.215478 2.810013 5.727963 2.384523 2.420887 1.409060 1.410128 0.000000 2.461289 3.108698 4.292331 4.504759 2.399002 6.112127 2.958681 3.714684 1.038673 2.062413 3.471980 2.608269 3.350987 3.997085 4.518116 4.735489 0.000000 3.279441 4.938355 5.894204 4.707159 4.586134 4.590068 4.571663 2.609227 2.668044 2.171533 4.677469 3.427928 1.092684 3.949511 2.178081 3.421621 3.686032 0.000000 6.039144 4.873780 7.096608 6.028691 2.673240 2.657433 7.289826 6.437901 4.657882 3.478182 5.877586 2.179936 3.949349 1.092388 3.471467 2.190911 4.706537 5.041838 0.000000 5.464267 6.159376 7.569702 5.866240 5.302103 2.643469 6.929754 4.732637 4.638177 3.461338 6.209807 3.897916 2.184935 3.458810 1.092668 2.172807 5.490305 2.536011 4.358174 0.000000 C7H4F5NO2S 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 0 257.1374159999999 AuxInfo=1/0/N:15,13,14,16,12,10,11,6,5,2,3,4,9,7,8,1/E:(10,11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:20SFFFFFO1O1NC3CC3C3C3C3C3HHHH/rB:;;;;;s1;s1;s1;s9;s1s2s3s4;s5s10;s10;s12;s13;s6s14s15;s9;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.7645907 0.2727855 0.2593017 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30728 LenC2= 5157 LenP2D= 16966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 169 169 169 169 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1369.63890887382 -1369.30734553442 0.331563339393 -1366.63100558524 2.676339949181 -1368.54831465225 -1.917309067004 -1369.99738755983 -1.449072907585 -1369.80147104193 0.195916517906 -1370.15204342644 -0.350572384508 -1370.24393669725 -0.091893270819 -1370.31468529404 -0.070748596789 -1370.32478169798 -0.010096403942 -1370.32717783583 -0.002396137848 -1370.32737235722 -0.000194521387 -1370.32753462232 -0.000162265099 -1370.32773745646 -0.000202834143 -1370.32785257978 -0.000115123320 -1370.32787433680 -0.000021757022 -1370.32801376209 -0.000139425286 -1370.32801218059 0.000001581505 -1370.32801402919 -0.000001848606 -1370.32801397028 0.000000058914 -1370.32801409627 -0.000000125993 -1370.32801411870 -0.000000022426 -1370.32801411955 -0.000000000856 -1370.32801411987 -0.000000000317 -1370.32801411990 -0.000000000033 -1370.32801411988 0.000000000025 -1370.32801412 26 1.365164645630e+03 -5.837345862940e+03 1.802752406501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200118. IVT= 113914 IEndB= 113914 NGot= 939524096 MDV= 818096507 LenX= 818096507 LenY= 818065090 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= 15576 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124092504. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.15D-14 1.59D-09 XBig12= 1.52D+03 3.50D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.15D-14 1.59D-09 XBig12= 4.09D+02 4.39D+00. 60 vectors produced by pass 2 Test12= 1.15D-14 1.59D-09 XBig12= 2.59D+00 2.50D-01. 60 vectors produced by pass 3 Test12= 1.15D-14 1.59D-09 XBig12= 8.02D-03 1.76D-02. 59 vectors produced by pass 4 Test12= 1.15D-14 1.59D-09 XBig12= 3.39D-06 1.80D-04. 19 vectors produced by pass 5 Test12= 1.15D-14 1.59D-09 XBig12= 6.32D-10 3.81D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.59D-09 XBig12= 2.12D-13 4.51D-08. 1 vectors produced by pass 7 Test12= 1.15D-14 1.59D-09 XBig12= 2.31D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 322 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.433 8.688 111.762 -14.736 8.471 95.356 593.478 26.655 279.995 -49.478 32.450 251.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT928.700S 2017-06-17T01:51:55.000+02:00 -88.32143 -24.35779 -24.35734 -24.35734 -24.32430 -24.31311 -18.81305 -18.81226 -14.08252 -10.19068 -10.04314 -10.03946 -10.00234 -9.96586 -9.96258 -9.95827 -7.91350 -5.93383 -5.93107 -5.93054 -1.24389 -1.16966 -1.16710 -1.15412 -1.14414 -1.01224 -0.92733 -0.89431 -0.82735 -0.73860 -0.71623 -0.68787 -0.64230 -0.61727 -0.59707 -0.56342 -0.56313 -0.54314 -0.54072 -0.51932 -0.49658 -0.48101 -0.47073 -0.44440 -0.44264 -0.43699 -0.43574 -0.43283 -0.42339 -0.42242 -0.41974 -0.41178 -0.41082 -0.39621 -0.39296 -0.36685 -0.36092 -0.35196 -0.31079 -0.29950 -0.28519 -0.28262 -0.28158 -0.27470 -0.24151 -0.17521 -0.10972 -0.08773 -0.07570 -0.06625 -0.03182 -0.01015 0.00621 0.02777 0.03467 0.05516 0.05934 0.06950 0.10328 0.11426 0.13185 0.14329 0.17679 0.20215 0.20645 0.22159 0.24065 0.24940 0.25794 0.26456 0.29411 0.29976 0.31090 0.31533 0.32129 0.33598 0.34894 0.35385 0.35757 0.36246 0.37283 0.38504 0.39662 0.42813 0.43795 0.45286 0.47805 0.48810 0.51421 0.52833 0.53937 0.56269 0.56460 0.58196 0.60462 0.61775 0.62823 0.66124 0.68065 0.71333 0.72419 0.73957 0.76004 0.77187 0.78276 0.79131 0.82326 0.84334 0.84605 0.86389 0.87362 0.87933 0.90767 0.91496 0.92071 0.92671 0.93767 0.97594 1.00504 1.02907 1.06480 1.06992 1.07898 1.09703 1.13593 1.16547 1.23433 1.30771 1.38204 1.40326 1.48738 1.72752 1.76027 1.87198 1.93382 2.02424 5.05102 5.05952 5.07578 7.25182 22.18219 22.18964 22.43866 22.51305 22.57143 22.61180 22.70651 31.44937 41.37279 41.39120 52.83855 52.85234 52.93342 52.95835 52.96520 191.47200 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 S F F F F F O O N C C C C C C C H H H H 0.958270 -0.141338 -0.109702 -0.110766 -0.187253 -0.180271 -0.486840 -0.494994 -0.526516 0.182162 0.321736 0.265402 -0.210329 -0.473051 -0.373099 0.381808 0.319478 0.296873 0.294207 0.274223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F F F F F O O N C C C C C C C 0.958270 -0.141338 -0.109702 -0.110766 -0.187253 -0.180271 -0.486840 -0.494994 -0.207038 0.182162 0.321736 0.265402 0.086544 -0.178844 -0.098876 0.381808 0.00000 -1.38931665e+00 -5.65974012e-01 -1.20921800e-01 2.19433439e+02 8.68821732e+00 1.11761528e+02 -1.47357844e+01 8.47085969e+00 9.53555902e+01 -5.8601 -3.8969 -0.0012 0.0009 0.0022 9.1052 10.5250 19.6333 39.1788 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 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 9.4143 19.5676 39.1708 64.2000 90.1685 126.7918 131.6414 155.3569 170.4208 193.7387 211.2754 219.1103 252.8055 300.9400 338.5908 377.5200 388.9043 411.5166 442.1927 447.1560 456.3570 478.1176 485.6971 552.6483 598.2912 625.4948 700.4525 706.6929 782.8690 805.5089 821.3702 851.2006 853.0034 915.4803 935.9110 945.4939 982.0770 1056.5404 1073.2780 1091.3953 1132.2752 1182.0208 1242.5469 1259.7473 1292.2781 1391.3678 1432.5610 1472.2311 1574.9210 1609.3472 3180.4102 3195.0596 3197.7527 3376.4769 17.3979 12.6266 9.5526 13.8243 8.5137 13.7893 16.0460 13.6746 13.3518 15.0559 10.0086 7.6680 15.3209 10.0343 5.6288 9.8394 9.3746 11.0764 4.7183 9.8886 16.2164 6.0572 6.3658 4.8805 4.2142 16.8063 8.0706 3.4004 4.6592 1.5650 2.5413 2.5236 1.5483 13.5614 4.4560 1.3699 11.7661 9.7737 2.2738 12.8097 1.6127 1.5893 2.0435 2.2591 2.1202 4.1740 4.7741 3.0947 7.9200 7.2139 1.0898 1.0947 1.0977 1.0756 0.0009 0.0028 0.0086 0.0336 0.0408 0.1306 0.1638 0.1945 0.2285 0.3330 0.2632 0.2169 0.5769 0.5354 0.3802 0.8262 0.8354 1.1052 0.5436 1.1649 1.9898 0.8158 0.8848 0.8782 0.8888 3.8741 2.3330 1.0006 1.6824 0.5983 1.0101 1.0773 0.6638 6.6966 2.2997 0.7215 6.6861 6.4281 1.5432 8.9898 1.2182 1.3083 1.8589 2.1123 2.0861 4.7609 5.7725 3.9520 11.5743 11.0083 6.4945 6.5840 6.6135 7.2251 0.1006 0.1088 0.5957 0.6350 10.4342 7.1404 5.5215 3.7544 6.5979 2.0706 4.3107 0.6340 1.7326 15.4013 10.6267 44.9928 31.5334 54.7158 21.1030 3.6925 21.6749 8.3060 2.4107 14.2888 4.8704 18.3600 4.2601 1.7280 20.0247 25.6253 37.8031 143.8440 51.7214 337.4297 52.9679 2.8208 48.4653 172.9023 46.8979 206.3837 16.3423 27.4443 5.5459 49.8168 71.5063 7.2189 21.0875 76.8855 40.8749 193.3366 0.4366 4.2808 0.7091 37.8741 16 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.03 0.00 0.07 -0.20 0.06 0.34 0.03 -0.17 -0.44 0.60 0.06 0.13 0.01 -0.04 0.05 -0.11 0.05 -0.15 -0.03 0.12 0.10 -0.12 -0.08 0.11 -0.01 -0.03 0.02 -0.03 -0.01 -0.02 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