Gaussian 09 GINC-KIMIK2023 CBGUSER 000261061 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.1454 0 1 AuxInfo=1/0/N:11,8,9,10,5,6,7,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:1.3,4.3,9.1,10.1/rA:26SO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5622.inp" -scrdir="/scratch/" chk=000261061.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 000261061 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 2 3 4 7 5 6 8 12 13 9 14 15 10 16 17 18 19 20 21 22 23 11 24 25 26 1.4479 1.4498 1.7289 1.7693 1.4893 1.4896 1.5271 1.1154 1.1144 1.5274 1.114 1.1161 1.4935 1.1127 1.1117 1.0996 1.1045 1.0944 1.1036 1.0996 1.0947 1.3314 1.0965 1.0816 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 5 4 4 4 8 8 12 4 4 4 9 9 14 1 1 1 10 10 16 5 5 5 18 18 19 6 6 6 21 21 22 7 7 11 10 10 25 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 4 7 4 7 7 5 6 6 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 25 26 26 119.4688 109.0321 108.703 108.4755 109.094 100.3777 116.868 116.5702 115.318 115.4894 107.3247 107.9343 109.5293 109.8166 106.3336 115.3681 108.0395 107.234 109.8931 109.4355 106.478 109.7889 111.7304 110.8056 109.3876 111.349 103.6568 111.985 111.2952 111.2909 107.1696 107.8277 107.0263 111.2705 112.0309 111.2139 107.4182 106.8817 107.781 123.6344 114.5312 121.8337 122.8818 124.2614 112.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 7 7 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 16 16 17 17 7 7 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 6 5 6 5 6 10 16 17 10 16 17 10 16 17 8 12 13 8 12 13 9 14 15 9 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 11 24 25 26 25 26 9.7085 -132.4183 141.3089 -0.8179 -104.3719 113.5012 88.6896 -149.7645 -34.7187 -43.1313 78.4146 -166.5396 -156.9798 -35.4339 79.6119 -65.3334 57.1225 171.365 77.2633 -160.2808 -46.0383 64.3817 -172.2191 -57.8029 -78.3294 45.0698 159.486 -53.8888 66.0481 -174.6646 -175.163 -55.226 64.0613 68.4142 -171.6488 -52.3615 -66.9374 53.3314 174.0251 170.6479 -69.0834 51.6104 54.0608 174.3296 -64.9767 -120.9453 59.3481 116.1155 -63.5911 2.1434 -177.5632 -179.855 0.8294 -0.1692 -179.4848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24585 LenC2= 4825 LenP2D= 16014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.24D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00145 0.00190 0.00326 0.00387 0.00413 0.00823 0.01679 0.01759 0.02994 0.03125 0.03757 0.04254 0.04450 0.05207 0.05247 0.05310 0.05393 0.05536 0.05769 0.05824 0.06789 0.08735 0.09357 0.10408 0.10458 0.11689 0.12136 0.12831 0.13470 0.13616 0.15472 0.15872 0.15953 0.15994 0.16031 0.16058 0.16082 0.16145 0.16314 0.17346 0.21379 0.21506 0.22075 0.22525 0.23460 0.25320 0.26992 0.29662 0.30009 0.30876 0.32030 0.32117 0.32197 0.32294 0.32365 0.32433 0.33206 0.33331 0.33746 0.33876 0.34030 0.34114 0.34282 0.34316 0.35046 0.35908 0.36257 0.46557 0.50768 0.59447 0.93933 RFO step: Lambda=-1.28485373D-08. 1 2 3 0.00230490 0.00000255 0.00000000 0.00000114 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.08234 3.09088 3.54891 3.78206 2.81946 2.81686 2.92471 2.08721 2.09567 2.92271 2.09576 2.09255 2.80570 2.07952 2.07788 2.08112 2.08449 2.09085 2.08355 2.08422 2.09088 2.57108 2.07296 2.06963 2.07212 2.10979 1.87184 1.87819 1.95487 1.87381 1.73747 1.97524 1.96734 2.10785 2.07760 1.86514 1.81863 1.89306 1.92968 1.86873 2.08233 1.83028 1.86623 1.92270 1.89312 1.85643 1.90893 1.77020 1.76467 2.00989 2.01846 1.95592 1.97024 1.92366 1.89987 1.90325 1.88532 1.87896 1.92812 1.95781 1.90030 1.91131 1.88695 1.87731 2.14928 2.03644 2.09723 2.11626 2.12422 2.04269 -0.29078 -2.76034 2.06266 -0.40690 -2.24436 1.56927 1.38800 -2.76483 -0.74925 -0.90824 1.22211 -3.04549 -2.94659 -0.81624 1.19935 -1.10069 1.04868 3.02349 1.30890 -2.82492 -0.85011 1.38892 -2.73149 -0.76492 -1.02366 1.13911 3.10568 -1.04805 1.08486 -3.14128 3.09959 -1.05069 1.00636 1.05553 -3.09475 -1.03770 -0.97092 1.16690 -3.04057 -3.08808 -0.95026 1.12546 1.16973 -2.97564 -0.89992 -1.79203 1.32654 2.51197 -0.65264 0.18527 -2.97935 3.13520 -0.00013 0.01740 -3.11793 -0.00001 0.00004 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00022 -0.00019 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 0.00032 -0.00003 -0.00035 -0.00017 0.00004 0.00008 -0.00006 0.00009 0.00014 -0.00002 -0.00002 -0.00003 -0.00002 -0.00006 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00008 0.00000 -0.00010 0.00011 0.00005 -0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00006 0.00011 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00269 0.00252 0.00290 0.00273 0.00261 0.00244 -0.00145 -0.00145 -0.00146 -0.00152 -0.00152 -0.00153 -0.00110 -0.00109 -0.00110 -0.00059 -0.00055 -0.00064 -0.00047 -0.00043 -0.00052 0.00009 0.00008 0.00014 -0.00008 -0.00009 -0.00002 0.00015 0.00014 0.00024 0.00010 0.00009 0.00019 0.00020 0.00020 0.00030 -0.00029 -0.00026 -0.00023 -0.00026 -0.00023 -0.00021 -0.00035 -0.00032 -0.00029 0.00057 0.00046 0.00067 0.00056 0.00068 0.00058 -0.00017 -0.00007 -0.00006 0.00004 0.00001 0.00006 0.00020 -0.00017 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00006 0.00000 -0.00006 -0.00009 -0.00008 -0.00001 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00022 0.00000 -0.00021 0.00001 -0.00022 0.00000 -0.00043 -0.00044 -0.00045 -0.00043 -0.00044 -0.00046 -0.00047 -0.00048 -0.00050 0.00009 0.00006 0.00007 -0.00018 -0.00021 -0.00021 0.00015 0.00018 0.00016 0.00043 0.00046 0.00044 -0.00006 -0.00003 -0.00007 -0.00006 -0.00003 -0.00006 -0.00003 0.00000 -0.00004 0.00011 0.00011 0.00009 0.00008 0.00007 0.00006 0.00008 0.00008 0.00006 -0.00010 -0.00003 -0.00013 -0.00006 -0.00003 0.00004 0.00011 -0.00004 0.00004 -0.00011 0.00001 0.00011 0.00041 -0.00036 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 0.00029 0.00000 -0.00029 -0.00017 -0.00002 -0.00002 -0.00013 0.00008 0.00017 -0.00002 -0.00002 -0.00007 -0.00002 -0.00007 0.00005 -0.00003 -0.00007 0.00001 -0.00003 0.00008 0.00006 -0.00009 0.00014 0.00002 -0.00006 -0.00004 0.00004 -0.00003 -0.00003 0.00001 -0.00007 0.00009 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00247 0.00253 0.00269 0.00275 0.00238 0.00244 -0.00188 -0.00188 -0.00191 -0.00196 -0.00196 -0.00199 -0.00157 -0.00157 -0.00160 -0.00050 -0.00049 -0.00057 -0.00066 -0.00064 -0.00073 0.00024 0.00027 0.00031 0.00035 0.00038 0.00042 0.00009 0.00011 0.00017 0.00004 0.00006 0.00013 0.00017 0.00020 0.00026 -0.00018 -0.00015 -0.00014 -0.00019 -0.00016 -0.00015 -0.00027 -0.00024 -0.00023 0.00047 0.00044 0.00053 0.00050 0.00065 0.00061 -0.00006 -0.00010 -0.00002 -0.00007 3.08235 3.09099 3.54932 3.78170 2.81944 2.81686 2.92473 2.08723 2.09568 2.92270 2.09576 2.09252 2.80575 2.07951 2.07788 2.08113 2.08447 2.09084 2.08356 2.08419 2.09088 2.57107 2.07295 2.06962 2.07212 2.10994 1.87213 1.87819 1.95458 1.87364 1.73745 1.97523 1.96721 2.10793 2.07778 1.86513 1.81861 1.89299 1.92966 1.86866 2.08238 1.83026 1.86616 1.92270 1.89309 1.85651 1.90899 1.77011 1.76481 2.00991 2.01840 1.95588 1.97028 1.92363 1.89984 1.90326 1.88524 1.87904 1.92814 1.95781 1.90027 1.91132 1.88693 1.87734 2.14928 2.03643 2.09724 2.11628 2.12422 2.04267 -0.28831 -2.75781 2.06534 -0.40415 -2.24198 1.57171 1.38612 -2.76672 -0.75116 -0.91020 1.22015 -3.04748 -2.94815 -0.81781 1.19775 -1.10119 1.04820 3.02291 1.30824 -2.82556 -0.85084 1.38917 -2.73123 -0.76461 -1.02331 1.13948 3.10610 -1.04796 1.08497 -3.14110 3.09963 -1.05063 1.00648 1.05570 -3.09455 -1.03744 -0.97110 1.16675 -3.04071 -3.08827 -0.95042 1.12531 1.16946 -2.97588 -0.90015 -1.79156 1.32698 2.51251 -0.65214 0.18592 -2.97873 3.13514 -0.00023 0.01738 -3.11800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.008762 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409962e-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 R24 R25 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 2 3 4 7 5 6 8 12 13 9 14 15 10 16 17 18 19 20 21 22 23 11 24 25 26 1.6311 1.6356 1.878 2.0014 1.492 1.4906 1.5477 1.1045 1.109 1.5466 1.109 1.1073 1.4847 1.1004 1.0996 1.1013 1.1031 1.1064 1.1026 1.1029 1.1064 1.3606 1.097 1.0952 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 5 4 4 4 8 8 12 4 4 4 9 9 14 1 1 1 10 10 16 5 5 5 18 18 19 6 6 6 21 21 22 7 7 11 10 10 25 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 4 7 4 7 7 5 6 6 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 25 26 26 120.882 107.2485 107.6122 112.006 107.3613 99.5498 113.173 112.7202 120.771 119.0379 106.8648 104.1997 108.4644 110.5628 107.0701 119.3087 104.8674 106.9271 110.1624 108.4678 106.3658 109.3734 101.4248 101.108 115.1584 115.6494 112.0662 112.8865 110.2177 108.8548 109.0481 108.0206 107.6563 110.4731 112.1742 108.8793 109.5099 108.1142 107.5619 123.1445 116.6796 120.1627 121.2527 121.7089 117.0374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 7 7 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 16 16 17 17 7 7 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 5 6 5 6 5 6 10 16 17 10 16 17 10 16 17 8 12 13 8 12 13 9 14 15 9 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 11 24 25 26 25 -16.6605 -158.1556 118.1814 -23.3137 -128.5926 89.9123 79.5266 -158.4133 -42.9289 -52.0382 70.0219 -174.4937 -168.827 -46.7669 68.7175 -63.065 60.085 173.2332 74.9942 -161.8558 -48.7077 79.5794 -156.503 -43.8268 -58.6515 65.2661 177.9423 -60.0486 62.158 -179.9819 177.5932 -60.2002 57.6599 60.4774 -177.3161 -59.456 -55.6295 66.8585 -174.2117 -176.9338 -54.4458 64.484 67.0205 -170.4915 -51.5617 -102.6756 76.0054 143.9254 -37.3936 10.615 -170.7041 179.6336 -0.0075 0.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,8,9,10,5,6,7,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:1.3,4.3,9.1,10.1/rA:26SO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447928 0.000000 1.449772 2.502738 0.000000 1.728873 2.591935 2.584460 0.000000 2.744851 2.883425 3.833376 1.489277 0.000000 2.740737 3.785508 2.854966 1.489571 2.516767 0.000000 1.769299 2.621044 2.628770 2.687277 3.652872 3.744057 0.000000 3.328107 2.964846 4.207272 2.550989 1.527129 3.262290 4.658618 0.000000 3.310695 4.075563 2.997711 2.549745 3.270833 1.527382 4.740089 3.313038 0.000000 2.673973 3.357224 2.932517 3.994388 5.049865 4.848341 1.493485 5.880720 5.636431 0.000000 3.729163 4.014839 4.108647 5.102323 5.961210 6.098089 2.491122 6.729440 6.871660 1.331358 0.000000 2.916139 2.801256 4.250027 2.109854 1.115430 3.419098 3.398018 2.171442 4.297571 4.812511 5.527260 0.000000 3.683463 3.987875 4.652317 2.117081 1.114432 2.655803 4.403465 2.174395 3.528869 5.855093 6.806956 1.784746 0.000000 3.682306 4.626297 3.956116 2.118367 2.651046 1.113978 4.481219 3.503447 2.175258 5.704877 6.925273 3.572195 2.304297 0.000000 2.915024 4.220679 2.707243 2.109436 3.416786 1.116133 3.557786 4.293879 2.170979 4.460199 5.770389 4.147156 3.567683 1.786629 0.000000 2.413769 3.521044 3.070547 2.703610 3.784970 3.496925 1.112695 5.020638 4.727608 2.138194 3.180580 3.630834 4.285233 4.066156 3.114300 0.000000 2.400743 2.743490 3.561926 3.076237 3.616683 4.365217 1.111692 4.652991 5.421604 2.162224 2.636940 3.032110 4.355053 4.951883 4.362264 1.748731 0.000000 3.658086 3.520948 4.184103 2.808188 2.190552 3.002940 5.176667 1.099596 2.611642 6.322673 7.290947 3.102372 2.592076 3.239490 4.076120 5.461682 5.372618 0.000000 3.042860 2.259044 3.924042 2.888537 2.185712 3.790360 4.451213 1.104548 3.719470 5.495677 6.222626 2.495084 3.100225 4.280946 4.698958 5.042732 4.426125 1.773758 0.000000 4.335029 3.822634 5.290318 3.486820 2.177948 4.180397 5.521339 1.094377 4.245579 6.788424 7.547338 2.546580 2.476663 4.209112 5.242869 5.863507 5.350990 1.773023 1.767932 0.000000 3.029406 3.776299 2.317241 2.892881 3.811136 2.184938 4.547335 3.750141 1.103641 5.188252 6.397519 4.711194 4.311976 3.098761 2.486146 4.696477 5.341482 3.129902 3.842462 4.770787 0.000000 3.629471 4.023457 3.588536 2.803233 3.013135 2.191328 5.199910 2.604538 1.099575 6.188657 7.337460 4.078319 3.279373 2.598286 3.102209 5.318702 5.716111 1.688597 3.078348 3.426156 1.775843 0.000000 4.322833 5.161411 3.840822 3.485312 4.182186 2.177456 5.636696 4.232558 1.094701 6.477886 7.755537 5.243365 4.226072 2.472397 2.550904 5.487519 6.370590 3.411560 4.731387 5.062392 1.765810 1.772742 0.000000 2.926502 3.834008 2.626358 4.231536 5.482874 4.772789 2.189229 6.252955 5.414982 1.096524 2.124831 5.448930 6.250573 5.699405 4.209489 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0.00143 0.00374 0.00182 0.02708 -0.00062 0.00032 0.00088 -0.00089 0.00057 -0.00701 0.00073 0.00236 0.00042 0.00061 0.00000 0.00011 0.00010 0.00023 0.00183 0.00006 0.00022 -0.00078 0.00136 0.00001 0.00008 0.00004 0.00024 -0.00004 -0.00032 0.00074 0.00149 0.00061 -0.00573 0.01312 0.00057 0.02294 0.02241 -0.00063 -0.04304 -0.03761 -0.01050 0.00057 -0.01935 -0.01447 0.06791 0.00120 -0.04843 0.02889 0.01225 0.01208 -0.00990 0.00134 0.05824 -0.14095 -0.00627 0.02081 -0.00291 0.03254 0.01254 -0.00678 -0.00592 0.00035 0.01813 -0.04755 0.05285 -0.07982 0.03413 -0.02109 0.05320 0.12807 -0.33777 0.32945 -0.71435 -0.03618 0.14999 -0.14171 -0.10947 -0.13847 -0.64904 0.09637 -0.20289 0.34203 0.29593 0.00051 -0.74511 -1.13102 0.48916 -0.20812 -0.42083 -0.64188 -0.61126 0.36806 0.97145 -1.16537 0.10333 0.06055 0.75696 0.41035 0.82887 0.27737 0.11482 0.31125 0.33421 0.09316 0.44337 -0.12383 -1.55250 1.77992 1.60739 -0.14568 0.49467 -0.37493 0.18091 0.63131 -0.16438 0.31107 -0.16125 0.44310 -0.35478 -0.41261 -0.01989 -0.24671 0.04062 -0.24878 -0.74332 0.49227 -0.44303 -0.44484 -0.11249 -0.64356 -0.05762 -0.42841 -0.26531 0.18200 -0.17314 0.34771 0.88789 -2.57237 -0.10901 1.41358 -0.23715 0.43975 -0.72755 -2.05914 -0.12619 0.09246 0.33617 -0.00196 0.03935 0.01499 0.00566 -0.05052 -0.00042 0.00082 -0.04965 0.01281 -0.00175 0.08241 -0.01428 -0.00635 -0.00551 -0.00007 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74092 1.22756 0.97487 1.00705 1.15845 0.37356 1.79940 1.80033 1.79916 0.20890 0.20737 0.20859 0.74090 0.75419 0.73496 0.47232 0.17663 0.41215 1.13251 0.85907 0.95535 1.02607 1.23630 1.08532 1.09542 0.46756 0.34663 0.35274 1.13251 0.85907 0.95469 1.02918 1.23818 0.97729 1.20138 0.47137 0.27286 0.43551 1.15938 0.83090 0.81892 0.78058 0.97564 0.92785 1.12550 0.23700 0.14870 0.41524 1.17436 0.81427 0.73544 0.59897 0.89546 0.79978 0.91894 0.15053 0.10361 0.12647 1.17436 0.81427 0.73545 0.60003 0.87397 0.83480 0.90528 0.13397 0.12038 0.12675 1.17416 0.81407 0.72627 0.75521 0.86946 0.95662 0.91040 0.08612 0.21988 0.16950 1.17420 0.81435 0.72488 0.68456 0.91896 0.92414 0.88717 0.19938 0.19902 0.15089 1.17420 0.81435 0.72522 0.68337 0.91720 0.92016 0.89260 0.19797 0.19150 0.15885 1.17442 0.81419 0.75940 0.42177 0.88521 0.93734 0.78045 -0.02254 0.06666 0.18216 1.17444 0.81425 0.76059 0.56767 0.92891 0.94061 0.75795 0.14787 0.20414 0.25823 0.51145 0.26668 0.50971 0.27569 0.50980 0.27611 0.51017 0.26336 0.49546 0.22208 0.49867 0.22804 0.51659 0.27155 0.50366 0.21226 0.51378 0.27453 0.50485 0.21594 0.51650 0.27030 0.51361 0.27331 0.51061 0.22353 0.51843 0.25006 0.51937 0.25239 0.2156 0.8864 3.7312 3.8411 -64.7095 -77.0026 -79.7224 -0.3866 0.0384 1.0031 9.1020 -3.1911 -5.9109 -0.3866 0.0384 1.0031 -34.1312 -11.7826 -23.5642 -3.5532 -3.2215 -9.9108 2.7658 -9.7845 0.3008 -3.0959 -1921.7260 -611.6077 -352.1155 -44.0354 43.8535 -34.4858 20.1940 -7.8173 18.9918 -414.1054 -413.0720 -164.0660 14.9730 -4.7828 -11.3448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,8,9,10,5,6,7,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:1.3,4.3,9.1,10.1/rA:26SO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631105 0.000000 1.635625 2.841559 0.000000 1.878000 2.829129 2.916180 0.000000 2.821013 2.984832 3.952166 1.491992 0.000000 2.812694 4.113552 3.124825 1.490618 2.592992 0.000000 2.001381 2.939643 2.938434 2.963030 4.120426 3.679392 0.000000 3.404256 3.252271 4.126954 2.619739 1.547687 3.407192 5.142672 0.000000 3.579610 4.758487 3.309060 2.621280 3.275620 1.546633 4.869907 3.401934 0.000000 2.860297 3.537196 3.255897 4.283900 5.409267 4.900726 1.484711 6.223507 5.885629 0.000000 3.764702 3.902798 4.314042 5.262187 6.176203 6.086807 2.502876 6.944175 7.087647 1.360555 0.000000 2.964391 2.659928 4.379270 2.098126 1.104503 3.458518 3.997352 2.167502 4.314564 5.248464 5.800725 0.000000 3.753424 4.060363 4.814465 2.065824 1.108980 2.713450 4.798061 2.197920 3.417606 6.188424 7.006233 1.780131 0.000000 3.715915 4.894691 4.212703 2.073696 2.843663 1.109026 4.292273 3.850236 2.191905 5.627427 6.781831 3.671741 2.519888 0.000000 2.813981 4.350987 2.879303 2.099829 3.481014 1.107329 3.203198 4.347661 2.168704 4.286277 5.569476 4.181775 3.695311 1.774309 0.000000 2.467586 3.749488 3.127300 2.874415 4.232035 3.171892 1.100432 5.361075 4.448743 2.191909 3.375604 4.318615 4.714133 3.665452 2.482308 0.000000 2.462220 2.907094 3.775104 3.085123 3.951851 4.078687 1.099567 5.114475 5.393520 2.196986 2.715729 3.565240 4.570813 4.509613 3.814800 1.824593 0.000000 3.849016 4.030602 4.192259 2.949645 2.221238 3.240598 5.642193 1.101284 2.769919 6.703294 7.562509 3.108094 2.581634 3.687261 4.225198 5.701143 5.778836 0.000000 3.036360 2.576114 3.658559 2.924155 2.189077 3.849943 4.913784 1.103064 3.816689 5.786561 6.401986 2.506719 3.109940 4.514372 4.612405 5.313188 4.951568 1.795131 0.000000 4.368757 3.940633 5.196534 3.527545 2.174010 4.356534 6.010353 1.106429 4.360187 7.112306 7.721653 2.470951 2.517016 4.620842 5.345278 6.275696 5.830558 1.786313 1.783615 0.000000 3.241998 4.364799 2.582585 2.885573 3.568552 2.191033 4.748994 3.412455 1.102569 5.549605 6.712748 4.517980 4.005373 3.107320 2.556422 4.495303 5.387669 2.811805 3.508581 4.450158 0.000000 4.185578 5.087668 4.112442 2.989847 3.125993 2.212721 5.633203 2.969196 1.102920 6.729928 7.858157 4.227491 3.088330 2.527885 3.100861 5.294530 6.008418 2.127061 3.598350 3.753020 1.801204 0.000000 4.439754 5.753154 3.960176 3.526043 4.294245 2.173417 5.477316 4.481140 1.106446 6.424969 7.704053 5.327731 4.291603 2.543784 2.432889 4.881281 6.088461 3.774315 4.913042 5.397032 1.788425 1.782438 0.000000 3.256700 4.180664 3.095523 4.693676 5.946147 5.022505 2.206862 6.651470 5.825226 1.096962 2.134068 5.958151 6.712387 5.822381 4.258762 2.525845 3.143100 6.976623 6.199879 7.623656 5.400331 6.769190 6.223454 0.000000 4.644380 4.742602 4.926910 6.249043 7.179857 6.998495 3.501469 7.847996 7.899679 2.143996 1.095199 6.826811 8.043067 7.744136 6.417643 4.285273 3.806003 8.431123 7.224553 8.639471 7.432887 8.710333 8.468546 2.480020 0.000000 3.970419 3.768546 4.859924 5.305536 6.014573 6.328090 2.766120 6.839297 7.424864 2.149823 1.096520 5.457945 6.821374 6.931122 5.954437 3.734141 2.526765 7.585926 6.325981 7.493557 7.127813 8.088338 8.132608 3.119164 1.869122 0.000000 1.5451538 0.5819364 0.5137975 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24585 LenC2= 4775 LenP2D= 15659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -877.473268690824 -877.464011351642 0.009257339183 -877.846858723285 -0.382847371643 -877.840447083879 0.006411639406 -877.988872654750 -0.148425570870 -878.020940751997 -0.032068097248 -878.023708990715 -0.002768238717 -878.024392709015 -0.000683718301 -878.024435892527 -0.000043183512 -878.024438014916 -0.000002122389 -878.024401007048 0.000037007867 -878.024401000278 0.000000006771 -878.024401322712 -0.000000322434 -878.024401467397 -0.000000144686 -878.024401480417 -0.000000013019 -878.024401482172 -0.000000001755 -878.024401482286 -0.000000000114 -878.024401482279 0.000000000007 -878.024401482271 0.000000000008 -878.024401482 19 8.761642262291e+02 -3.710136189525e+03 1.133423149758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48376598e-02 3.48724561e-01 1.46796542e+00 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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015779715 0.031667557 0.127940874 -0.007078059 0.134826718 -0.127531647 -0.001965567 -0.175764593 -0.051688167 0.046644080 0.007476689 0.030319171 -0.009240812 0.009598126 0.005253373 -0.008704302 -0.008748275 0.008878223 -0.052680910 0.014637340 0.050652305 0.002804137 0.002508803 -0.014494898 0.003215429 -0.006520472 -0.012021259 0.011934143 -0.012716374 0.002628481 -0.020756674 0.005966921 -0.006684435 0.004522657 -0.001896149 -0.000925857 -0.005816820 -0.003950117 -0.001910762 -0.006054866 0.002739862 -0.002828798 0.004855621 0.002323611 -0.001776512 0.008974839 -0.003869687 -0.009505575 0.005886374 -0.003713442 -0.008264224 0.002067781 0.004156027 0.000741511 0.000099634 -0.000410199 0.002555860 0.004265940 0.006748290 0.002626610 -0.000576058 0.001058635 0.001479398 0.002111473 -0.003531007 0.001606085 0.004902260 -0.004910228 0.004349609 -0.002586603 -0.000949205 -0.001266421 -0.006243004 -0.009168583 -0.002762051 0.003639593 0.012439756 0.002629104 0.175764593 0.035271376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.106051760779 -878.106070756036 -0.000018995257 -878.106068368963 0.000002387073 -878.106070956797 -0.000002587834 -878.106071005177 -0.000000048380 -878.106071024013 -0.000000018836 -878.106071024996 -0.000000000983 -878.106071025083 -0.000000000087 -878.106071025098 -0.000000000015 -878.106071025106 -0.000000000008 -878.106071025 10 8.746225540259e+02 -3.626204749907e+03 1.092935814445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -88.282430 -18.758622 -18.756985 -14.034024 -9.955473 -9.944654 -9.938297 -9.930601 -9.919300 -9.886851 -9.882682 -7.873619 -5.893671 -5.892294 -5.890123 -0.961578 -0.869775 -0.838153 -0.748724 -0.698567 -0.678386 -0.649932 -0.599578 -0.577466 -0.528094 -0.515735 -0.466254 -0.451720 -0.426837 -0.423431 -0.410507 -0.392166 -0.384052 -0.381921 -0.378262 -0.360744 -0.349202 -0.344585 -0.333621 -0.322979 -0.315853 -0.298744 -0.269526 -0.251746 -0.235305 -0.230829 -0.223074 -0.200505 -0.098338 -0.054076 -0.027547 0.005704 0.023103 0.068309 0.089230 0.094351 0.101828 0.107787 0.113011 0.117340 0.133697 0.140204 0.145578 0.154156 0.156338 0.173959 0.175269 0.181629 0.190901 0.202287 0.208383 0.214304 0.231646 0.244129 0.253917 0.261769 0.276361 0.285448 0.288104 0.300446 0.302824 0.304036 0.312020 0.317435 0.346916 0.350239 0.358343 0.371023 0.387741 0.405866 0.421220 0.447525 0.489789 0.503285 0.530299 0.539935 0.565958 0.595629 0.633922 0.654496 0.676948 0.706656 0.744808 0.762027 0.781972 0.784882 0.813933 0.827586 0.843374 0.871793 0.889391 0.913118 0.933307 0.941809 0.992055 1.003488 1.021490 1.049378 1.068868 1.100150 1.111122 1.128293 1.146508 1.155872 1.174428 1.198086 1.229345 1.256147 1.316540 1.336093 1.383189 1.448230 1.568023 5.095916 5.131710 5.166934 7.309948 22.361133 22.472128 22.533661 22.565321 22.613833 22.651752 22.664703 31.457775 41.435752 41.447252 191.533997 121.098183 29.118969 29.119172 22.049049 15.955351 15.959636 15.959765 15.956995 15.957033 15.956890 15.956882 18.406840 17.468816 17.474458 17.477593 2.560438 2.850383 1.904927 1.561389 1.431592 1.873074 1.510717 2.160281 1.421185 1.421057 1.673733 1.366344 1.135157 1.305575 1.703364 1.290905 1.229028 1.973073 1.361474 1.355296 1.440552 1.212095 1.078429 1.151543 1.192685 1.169055 1.169820 1.410303 2.035978 2.278226 2.335748 1.943190 1.889027 2.631778 2.469956 2.752913 2.321872 2.683730 1.085743 1.289926 1.335879 1.168169 1.092139 1.176530 1.230779 1.214063 1.084239 1.252834 1.107166 1.377085 1.328552 1.133026 1.349320 1.145083 1.033796 0.844340 1.265126 1.383404 1.382473 1.350909 1.468976 1.359237 1.328532 1.319155 1.286322 1.350088 1.384137 1.460935 1.326041 2.334843 2.159834 1.878343 1.832353 1.786594 2.568341 1.774360 2.264939 2.307547 2.024254 2.547780 2.499639 2.500656 2.539992 2.351446 2.502874 2.399095 2.375056 2.738210 2.635735 2.718176 2.796178 2.768278 2.678235 2.766810 2.759467 2.892804 3.020389 2.885840 3.069788 2.963653 2.840629 2.994687 2.637761 2.624509 2.638072 2.795140 2.636527 2.670017 2.682479 2.687247 2.884494 2.769551 3.059735 3.684452 2.820668 2.978850 4.629504 4.696146 13.870867 13.857855 13.817437 29.693814 57.398589 57.408234 57.407884 57.398143 57.379388 57.382036 57.391783 80.071776 105.855365 105.853958 495.274568 8.746225540259D+02 PT2933.900S 2018-02-16T16:47:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N C C C C C C C H H H H H H H H H H H H H H H 1.202690 -0.556977 -0.572060 -0.419702 -0.317836 -0.319258 -0.681691 -0.677554 -0.675426 0.000954 -0.554651 0.221873 0.214605 0.214098 0.226465 0.282455 0.273294 0.211857 0.284080 0.211692 0.279205 0.213202 0.213075 0.265864 0.231511 0.228235 0.00000 -9.94465 -9.93830 -9.93060 -9.91930 -9.88685 -9.88268 -7.87362 -5.89367 -5.89229 -5.89012 -0.96158 -0.86977 -0.83815 -0.74872 -0.69857 -0.67839 -0.64993 -0.59958 -0.57747 -0.52809 -0.51574 -0.46625 -0.45172 -0.42684 -0.42343 -0.41051 -0.39217 -0.38405 -0.38192 -0.37826 -0.36074 -0.34920 -0.34459 -0.33362 -0.32298 -0.31585 -0.29874 -0.26953 -0.25175 -0.23531 -0.23083 -0.22307 -0.20050 -0.09834 -0.05408 -0.02755 0.00570 0.02310 0.06831 0.08923 0.09435 0.10183 0.10779 0.11301 0.11734 0.13370 0.14020 0.14558 0.15416 0.15634 0.17396 0.17527 0.18163 0.19090 0.20229 0.20838 0.21430 0.23165 0.24413 0.25392 0.26177 0.27636 0.28545 0.28810 0.30045 0.30282 0.30404 0.31202 0.31743 0.34692 0.35024 0.35834 0.37102 0.38774 0.40587 0.42122 0.44752 0.48979 0.50328 0.53030 0.53994 0.56596 0.59563 0.63392 0.65450 0.67695 0.70666 0.74481 0.76203 0.78197 0.78488 0.81393 0.82759 0.84337 0.87179 0.88939 0.91312 0.93331 0.94181 0.99205 1.00349 1.02149 1.04938 1.06887 1.10015 1.11112 1.12829 1.14651 1.15587 1.17443 1.19809 1.22935 1.25615 1.31654 1.33609 1.38319 1.44823 1.56802 5.09592 5.13171 5.16693 7.30995 22.36113 22.47213 22.53366 22.56532 22.61383 22.65175 22.66470 31.45778 41.43575 41.44725 191.53400 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74111 1.22726 0.97886 1.00486 1.15516 0.57411 1.79714 1.79573 1.79625 0.21053 0.20823 0.20987 0.68608 0.69431 0.68212 0.53509 0.24511 0.46114 1.13286 0.85891 0.97860 1.02004 1.20868 0.90328 1.14954 0.50054 0.33349 0.45988 1.13286 0.85893 0.97740 1.01944 1.22043 0.91958 1.11920 0.50623 0.34810 0.44581 1.15969 0.83063 0.84533 0.80225 0.93977 0.92943 1.04730 0.26643 0.12023 0.39739 1.17437 0.81430 0.73702 0.61092 0.88911 0.81795 0.90950 0.14153 0.11301 0.13234 1.17437 0.81427 0.73692 0.60512 0.89719 0.81480 0.90316 0.13186 0.10450 0.15273 1.17444 0.81402 0.73666 0.77061 0.82823 0.96125 0.82352 0.12237 0.25583 0.15126 1.17424 0.81439 0.72605 0.68542 0.91683 0.92269 0.87390 0.20643 0.19272 0.14177 1.17424 0.81439 0.72676 0.68140 0.89657 0.90562 0.90967 0.17302 0.18260 0.18530 1.17445 0.81423 0.76109 0.43440 0.86224 0.93444 0.79210 -0.01821 0.05918 0.16399 1.17451 0.81427 0.76467 0.58741 0.90705 0.92484 0.75522 0.15127 0.17097 0.25883 0.51172 0.23967 0.50998 0.27235 0.51046 0.25982 0.51399 0.27039 0.50656 0.22603 0.50513 0.21913 0.51382 0.26539 0.50601 0.23275 0.50857 0.27891 0.50492 0.22999 0.51332 0.27794 0.50863 0.27964 0.51146 0.24049 0.51174 0.25929 0.51110 0.26151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N C C C C C C C H H H H H H H H H H H H H H H 0.997032 -0.545816 -0.547983 -0.338462 -0.340041 -0.334927 -0.638182 -0.654453 -0.649557 0.022099 -0.509026 0.248616 0.217671 0.229718 0.215616 0.267414 0.275740 0.220799 0.261248 0.212521 0.265087 0.208742 0.211732 0.248052 0.228965 0.227395 0.00000 2.21406160e-01 -1.06931629e-01 1.66343179e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5628 -0.2718 4.2280 4.2740 -62.2285 -77.6668 -80.2000 2.0474 -0.1749 -0.2641 11.1366 -4.3017 -6.8349 2.0474 -0.1749 -0.2641 -31.1123 -34.5492 -18.7218 2.9687 -6.9376 -9.9291 5.8693 -12.9851 4.7957 -5.9326 -2029.1338 -653.5440 -402.3120 -52.9337 69.0557 -36.9465 49.3708 10.9466 41.6604 -445.7778 -448.7355 -182.2321 31.0561 -3.0496 -18.8201 0 -878.106071 5.758E-9 1.498E-5 8.2797945,-3.19823,-5.0815645,1.5221645,-0.1300437,-0.1963799 C01 [X(C7H15N1O2S1)] 0.2214062 -0.1069316 1.6634318 @ -0.000065015 0.000037731 0.000006478 0.000004824 0.000003961 0.000011151 0.000000906 -0.000029409 -0.000031485 0.000038990 -0.000000195 0.000055005 -0.000004911 -0.000013590 0.000005826 0.000002382 -0.000003114 -0.000020118 0.000037850 0.000004104 -0.000023553 -0.000002544 0.000016347 0.000009813 0.000002954 -0.000000493 -0.000007866 -0.000013657 0.000003361 -0.000006291 0.000008297 -0.000005427 -0.000001518 -0.000001563 -0.000003169 0.000010920 -0.000000177 -0.000003286 0.000009536 -0.000000707 -0.000011989 -0.000002566 -0.000002742 -0.000004943 -0.000009899 -0.000002882 -0.000007004 -0.000005493 -0.000001490 -0.000006937 0.000005296 0.000002700 0.000004572 -0.000000415 0.000000670 0.000006144 0.000010108 0.000005097 -0.000000210 0.000017627 0.000000472 0.000003954 -0.000011753 -0.000004161 -0.000002825 -0.000006321 -0.000001816 -0.000003851 -0.000011442 -0.000000834 0.000003120 -0.000007786 -0.000001398 0.000010759 -0.000001899 -0.000001245 0.000002391 0.000006642 162.1454 AuxInfo=1/0/N:11,8,9,10,5,6,7,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:1.3,4.3,9.1,10.1/rA:26SO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000261061 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:11,8,9,10,5,6,7,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:1.3,4.3,9.1,10.1/rA:26SO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6696.inp" -scrdir="/scratch/" chk=000261061-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 000261061 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000046 0.099232 0.032948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.460914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.5403123679 148 336 148 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,8,9,10,5,6,7,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:1.3,4.3,9.1,10.1/rA:26SO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631105 0.000000 1.635625 2.841560 0.000000 1.878000 2.829129 2.916180 0.000000 2.821014 2.984833 3.952167 1.491993 0.000000 2.812694 4.113552 3.124825 1.490618 2.592992 0.000000 2.001380 2.939642 2.938434 2.963029 4.120426 3.679392 0.000000 3.404256 3.252272 4.126954 2.619739 1.547687 3.407191 5.142671 0.000000 3.579611 4.758487 3.309060 2.621280 3.275620 1.546632 4.869906 3.401933 0.000000 2.860297 3.537196 3.255898 4.283900 5.409268 4.900727 1.484711 6.223507 5.885630 0.000000 3.764702 3.902798 4.314043 5.262187 6.176204 6.086807 2.502877 6.944175 7.087648 1.360555 0.000000 2.964391 2.659929 4.379270 2.098127 1.104503 3.458517 3.997351 2.167502 4.314563 5.248464 5.800725 0.000000 3.753424 4.060363 4.814465 2.065824 1.108979 2.713449 4.798060 2.197920 3.417605 6.188425 7.006234 1.780131 0.000000 3.715916 4.894691 4.212703 2.073696 2.843662 1.109026 4.292273 3.850236 2.191904 5.627427 6.781831 3.671741 2.519888 0.000000 2.813982 4.350987 2.879303 2.099829 3.481015 1.107330 3.203198 4.347661 2.168704 4.286277 5.569477 4.181776 3.695311 1.774309 0.000000 2.467586 3.749488 3.127300 2.874415 4.232035 3.171893 1.100432 5.361074 4.448744 2.191909 3.375604 4.318615 4.714133 3.665452 2.482308 0.000000 2.462220 2.907094 3.775104 3.085123 3.951851 4.078687 1.099567 5.114475 5.393520 2.196985 2.715730 3.565239 4.570813 4.509613 3.814800 1.824593 0.000000 3.849016 4.030602 4.192259 2.949644 2.221238 3.240597 5.642192 1.101283 2.769918 6.703294 7.562509 3.108095 2.581633 3.687261 4.225197 5.701143 5.778836 0.000000 3.036361 2.576114 3.658560 2.924155 2.189078 3.849943 4.913784 1.103063 3.816689 5.786562 6.401986 2.506720 3.109939 4.514372 4.612406 5.313188 4.951568 1.795131 0.000000 4.368757 3.940633 5.196533 3.527545 2.174009 4.356533 6.010352 1.106429 4.360187 7.112306 7.721653 2.470952 2.517016 4.620842 5.345278 6.275696 5.830557 1.786313 1.783614 0.000000 3.241998 4.364800 2.582585 2.885574 3.568553 2.191033 4.748994 3.412455 1.102569 5.549606 6.712749 4.517980 4.005373 3.107320 2.556422 4.495304 5.387670 2.811805 3.508582 4.450158 0.000000 4.185579 5.087668 4.112442 2.989847 3.125993 2.212721 5.633203 2.969195 1.102920 6.729929 7.858157 4.227491 3.088329 2.527885 3.100862 5.294531 6.008418 2.127061 3.598350 3.753019 1.801204 0.000000 4.439754 5.753154 3.960175 3.526043 4.294246 2.173417 5.477315 4.481140 1.106446 6.424969 7.704053 5.327731 4.291603 2.543784 2.432889 4.881281 6.088461 3.774315 4.913042 5.397032 1.788425 1.782439 0.000000 3.256700 4.180664 3.095524 4.693676 5.946148 5.022506 2.206863 6.651470 5.825227 1.096962 2.134068 5.958151 6.712388 5.822382 4.258762 2.525845 3.143101 6.976623 6.199880 7.623655 5.400332 6.769190 6.223455 0.000000 4.644380 4.742602 4.926910 6.249042 7.179857 6.998496 3.501469 7.847996 7.899679 2.143996 1.095198 6.826811 8.043067 7.744136 6.417643 4.285272 3.806003 8.431123 7.224554 8.639471 7.432888 8.710333 8.468545 2.480020 0.000000 3.970418 3.768545 4.859924 5.305536 6.014573 6.328090 2.766120 6.839297 7.424864 2.149823 1.096520 5.457944 6.821373 6.931122 5.954437 3.734141 2.526765 7.585926 6.325981 7.493556 7.127813 8.088338 8.132607 3.119164 1.869122 0.000000 C7H15NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,8,9,10,5,6,7,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:1.3,4.3,9.1,10.1/rA:26SO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5451540 0.5819364 0.5137975 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 24585 LenC2= 4775 LenP2D= 15659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -877.503466273959 -877.102541570807 0.400924703151 -877.222170759868 -0.119629189061 -877.405313011170 -0.183142251302 -878.054289344787 -0.648976333617 -877.970257289191 0.084032055596 -878.039486530845 -0.069229241654 -878.101229045268 -0.061742514423 -878.105984184536 -0.004755139269 -878.106087042347 -0.000102857811 -878.106095836492 -0.000008794144 -878.106096924618 -0.000001088127 -878.106083814113 0.000013110505 -878.106083860644 -0.000000046530 -878.106083792785 0.000000067858 -878.106084009483 -0.000000216698 -878.106084039737 -0.000000030253 -878.106084044553 -0.000000004816 -878.106084044898 -0.000000000345 -878.106084044927 -0.000000000029 -878.106084044926 0.000000000000 -878.106084045 21 8.746225372276e+02 -3.626204811603e+03 1.092935877962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 3.34D+02 1.31D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 2.00D+02 3.66D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 3.65D-01 1.79D-01. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 6.60D-05 1.11D-03. 39 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 4.95D-09 8.07D-06. 5 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 3.48D-13 9.45D-08. 1 vectors produced by pass 6 Test12= 5.93D-15 1.23D-09 XBig12= 6.24D-17 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.138 6.030 111.881 3.979 -3.005 92.294 278.636 24.368 246.834 18.882 -16.070 202.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.800S 2018-02-16T16:51:06.000+01:00 -88.28243 -18.75862 -18.75699 -14.03403 -9.95547 -9.94466 -9.93830 -9.93059 -9.91929 -9.88685 -9.88268 -7.87362 -5.89367 -5.89229 -5.89012 -0.96158 -0.86977 -0.83815 -0.74872 -0.69857 -0.67839 -0.64993 -0.59958 -0.57747 -0.52809 -0.51573 -0.46625 -0.45172 -0.42684 -0.42343 -0.41051 -0.39217 -0.38405 -0.38192 -0.37827 -0.36074 -0.34920 -0.34459 -0.33362 -0.32298 -0.31585 -0.29874 -0.26952 -0.25174 -0.23531 -0.23083 -0.22307 -0.20050 -0.09834 -0.05407 -0.02754 0.00571 0.02310 0.06831 0.08923 0.09436 0.10184 0.10778 0.11301 0.11734 0.13369 0.14020 0.14558 0.15416 0.15634 0.17396 0.17527 0.18163 0.19090 0.20228 0.20839 0.21430 0.23165 0.24413 0.25392 0.26178 0.27637 0.28544 0.28810 0.30046 0.30283 0.30404 0.31205 0.31746 0.34692 0.35024 0.35835 0.37104 0.38776 0.40587 0.42123 0.44752 0.48979 0.50328 0.53031 0.53993 0.56595 0.59564 0.63394 0.65451 0.67696 0.70664 0.74481 0.76203 0.78198 0.78489 0.81393 0.82758 0.84336 0.87179 0.88939 0.91313 0.93330 0.94179 0.99206 1.00348 1.02149 1.04938 1.06887 1.10015 1.11112 1.12829 1.14650 1.15587 1.17442 1.19808 1.22935 1.25614 1.31655 1.33609 1.38318 1.44822 1.56803 5.09592 5.13173 5.16692 7.30995 22.36114 22.47213 22.53366 22.56532 22.61383 22.65175 22.66471 31.45777 41.43575 41.44725 191.53400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N C C C C C C C H H H H H H H H H H H H H H H 0.997039 -0.545821 -0.547984 -0.338524 -0.339834 -0.334970 -0.638196 -0.654564 -0.649617 0.022168 -0.509069 0.248587 0.217632 0.229735 0.215628 0.267430 0.275727 0.220825 0.261256 0.212532 0.265106 0.208757 0.211747 0.248047 0.228970 0.227394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.997039 -0.545821 -0.547984 -0.338524 0.126386 0.110393 -0.095039 0.040049 0.035993 0.270215 -0.052706 0.00000 -2.11234719e-01 -6.18534377e-01 -1.54923539e+00 1.68137908e+02 6.02968917e+00 1.11881410e+02 3.97945522e+00 -3.00543269e+00 9.22935953e+01 -11.2143 -0.0026 -0.0024 -0.0014 5.6241 10.2622 21.7347 40.7231 59.8325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1458 40.3474 59.7865 72.5589 104.2899 111.9232 148.3928 171.6914 194.6785 216.5178 229.0700 244.2059 266.7392 281.3237 319.1398 373.2275 396.4496 412.0513 424.1124 472.7776 584.2560 679.1467 738.6389 749.7101 804.9712 814.0350 854.7496 900.1042 929.0843 952.3137 967.0453 998.4495 1005.5917 1055.8882 1072.0300 1081.6735 1083.2883 1158.5362 1177.5458 1193.0244 1201.2105 1274.8010 1297.6593 1302.9369 1344.8321 1352.3440 1382.1325 1390.5036 1399.7325 1434.6520 1437.6893 1442.0317 1465.7249 1474.0175 1488.9729 1490.3244 1639.4799 2974.3451 2986.3888 2989.7638 2994.1105 3029.7639 3055.2909 3061.7255 3080.3669 3086.1856 3099.8495 3112.3667 3120.0510 3134.0044 3159.3640 3212.2216 4.6072 3.1145 3.2390 2.0432 2.3119 2.4034 3.2886 2.6271 3.4820 2.5125 4.1641 1.6861 2.1943 2.3195 3.7269 2.4063 2.8012 2.5269 3.4740 3.7386 4.0240 1.8130 1.8540 1.2521 13.7877 1.5750 1.7265 2.2034 2.6520 2.4618 1.3068 1.1823 2.9652 1.8770 1.7528 1.5511 1.5490 1.8370 3.0586 1.6094 1.2177 1.2265 1.2283 1.1493 1.1863 1.1830 1.2069 1.1939 1.1244 1.0803 1.1918 1.0859 1.0447 1.0465 1.0472 1.0493 4.2422 1.0600 1.0615 1.0373 1.0400 1.1008 1.0990 1.0568 1.0976 1.0961 1.0605 1.1022 1.1006 1.0956 1.1094 1.1152 0.0012 0.0030 0.0068 0.0063 0.0148 0.0177 0.0427 0.0456 0.0778 0.0694 0.1287 0.0592 0.0920 0.1082 0.2236 0.1975 0.2594 0.2528 0.3682 0.4923 0.8093 0.4927 0.5960 0.4146 5.2638 0.6149 0.7432 1.0518 1.3488 1.3154 0.7200 0.6944 1.7667 1.2329 1.1869 1.0692 1.0710 1.4527 2.4988 1.3496 1.0352 1.1744 1.2186 1.1496 1.2641 1.2747 1.3584 1.3601 1.2979 1.3101 1.4514 1.3304 1.3223 1.3397 1.3679 1.3731 6.7183 5.5251 5.5778 5.4629 5.4929 5.9536 6.0447 5.8369 6.1362 6.1511 6.0042 6.2908 6.3125 6.3403 6.5245 6.7796 2.8752 0.4169 1.5565 0.3461 0.6946 1.5725 1.4845 6.0863 5.9222 0.3132 15.2887 0.2278 3.0700 1.0970 7.6810 2.3991 10.0498 12.9764 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