Gaussian 09 GINC-KIMIK2027 CBGUSER 000287563 EM64L-G09RevD.01 15-Apr-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 216.1695999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:31SO1O1O1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1s6;s1s7;s4s6;s5s7s10;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14074.inp" -scrdir="/scratch/" chk=000287563.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 000287563 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 12 12 12 13 13 13 14 14 14 15 15 15 2 3 8 9 10 11 8 10 12 13 9 11 14 15 16 17 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 1.4518 1.4518 1.7675 1.7675 1.2028 1.2028 1.5346 1.5467 1.5279 1.5385 1.5346 1.5467 1.5385 1.5279 1.1127 1.117 1.1127 1.117 1.5464 1.1024 1.0968 1.0997 1.0987 1.0961 1.0986 1.0961 1.0986 1.0987 1.0997 1.1024 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 8 8 8 8 10 10 12 9 9 9 11 11 14 1 1 1 6 6 16 1 1 1 7 7 18 4 4 6 5 5 7 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 1 1 1 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 8 9 8 9 9 10 12 13 12 13 13 11 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 11 11 7 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.2878 108.6971 105.8792 105.8796 108.6968 107.9895 110.0637 111.7195 109.8101 109.6816 104.7614 110.5796 110.0634 109.8104 111.7188 104.7619 109.6817 110.58 116.932 110.8793 108.2644 110.5365 107.4861 101.5215 116.9317 110.8796 108.2644 110.5367 107.4858 101.5217 124.877 121.022 114.0999 124.8772 121.0216 114.1001 113.4067 111.634 111.3766 105.7923 106.9798 107.2614 111.3435 111.4205 112.3011 106.8603 107.2612 107.3697 111.4206 112.3013 111.3436 107.3695 106.8602 107.2611 111.3768 113.4059 111.6342 106.9798 107.2615 105.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 11 11 11 14 14 14 15 15 15 9 9 14 14 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 14 14 14 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 16 17 1 16 17 1 16 17 4 11 4 11 4 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 18 19 1 18 19 1 18 19 5 10 5 10 5 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 7 5 7 -67.4989 164.5548 54.006 163.2134 35.2671 -75.2816 46.9319 -81.0144 168.4369 163.2164 35.2698 -75.2793 -67.4964 164.557 54.0079 46.9346 -81.0119 168.4389 -59.5541 68.5578 178.5346 62.5487 -169.3393 -59.3626 -174.3814 -46.2694 63.7073 152.8861 -27.4873 29.5838 -150.7896 -89.1218 90.5049 -45.1447 74.2427 -165.8865 77.1773 -163.4352 -43.5645 -167.7763 -48.3888 71.4819 -177.7807 -58.5845 61.9142 64.0548 -176.749 -56.2503 -54.042 65.1541 -174.3471 -59.5534 68.5589 178.5358 -174.3811 -46.2687 63.7081 62.5488 -169.3388 -59.362 152.8896 -27.4905 -89.1179 90.5019 29.5883 -150.7918 -58.5826 61.9162 -177.7787 -176.7471 -56.2483 64.0568 65.1556 -174.3457 -54.0405 -165.8798 -45.1384 74.2491 -43.5586 77.1828 -163.4297 71.4885 -167.77 -48.3826 95.6666 -83.9695 -83.976 96.3879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7621 LenP2D= 25339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.75D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00256 0.00263 0.00290 0.00396 0.00497 0.00846 0.01088 0.02108 0.02974 0.03510 0.03646 0.04192 0.04412 0.04760 0.04898 0.04995 0.05246 0.05421 0.05427 0.05536 0.05564 0.05750 0.05756 0.05761 0.05775 0.06720 0.07717 0.07759 0.08566 0.09003 0.09203 0.10058 0.10273 0.11083 0.11531 0.13977 0.15140 0.15522 0.15801 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16022 0.16107 0.16218 0.16592 0.16692 0.18726 0.21104 0.22681 0.25101 0.25308 0.25526 0.26365 0.27608 0.28273 0.28643 0.28668 0.28933 0.29514 0.29615 0.30946 0.31875 0.31959 0.32322 0.32346 0.33425 0.33582 0.33710 0.33726 0.33790 0.33821 0.33841 0.33941 0.34037 0.34084 0.34113 0.34527 0.63420 0.95153 1.01129 1.03479 RFO step: Lambda=-2.28387036D-06. 1 2 3 0.00213301 0.00000252 0.00000000 0.00000487 0.00000446 0.00000446 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 R26 R27 R28 R29 R30 R31 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.09596 3.09596 3.71906 3.71901 2.37480 2.37480 2.91115 2.92012 2.92512 2.97049 2.91115 2.92014 2.97048 2.92513 2.08254 2.08370 2.08254 2.08370 2.92371 2.08628 2.08757 2.08341 2.08580 2.08819 2.08624 2.08819 2.08624 2.08580 2.08341 2.08628 2.08757 2.10249 1.89919 1.84201 1.84195 1.89915 1.86818 1.92888 1.96696 1.86676 1.93412 1.84017 1.92150 1.92890 1.86675 1.96696 1.84013 1.93412 1.92152 2.01512 1.78184 1.75664 2.00283 1.95813 1.92744 2.01511 1.78189 1.75663 2.00284 1.95811 1.92743 2.16047 2.08886 2.03346 2.16048 2.08887 2.03353 1.95001 1.91370 1.91932 1.88106 1.90095 1.89773 1.90586 1.90821 1.95663 1.89314 1.89642 1.90254 1.90817 1.95661 1.90588 1.90256 1.89315 1.89643 1.91932 1.95000 1.91372 1.90096 1.89774 1.88103 -1.19770 2.90054 0.91431 2.80624 0.62130 -1.36493 0.78510 -1.39984 2.89711 2.80588 0.62089 -1.36533 -1.19805 2.90015 0.91392 0.78465 -1.40033 2.89663 -0.98009 1.08566 -2.97908 1.19458 -3.02286 -0.80442 -2.97462 -0.90887 1.30957 2.68441 -0.48774 0.49112 -2.68103 -1.58750 1.52355 -0.90612 1.17819 -3.01921 1.26566 -2.93321 -0.84742 -2.98862 -0.90431 1.18148 -3.09744 -1.02866 1.08319 1.13211 -3.08230 -0.97044 -0.95488 1.11390 -3.05743 -0.98058 1.08524 -2.97954 -2.97508 -0.90926 1.30915 1.19410 -3.02327 -0.80486 2.68204 -0.48671 -1.58988 1.52455 0.48874 -2.68002 -1.02889 1.08296 -3.09766 -3.08254 -0.97069 1.13188 1.11368 -3.05766 -0.95509 -3.01930 -0.90621 1.17807 -0.84748 1.26561 -2.93329 1.18138 -2.98871 -0.90442 1.73615 -1.37946 -1.37622 1.79136 -0.00061 -0.00061 0.00019 0.00019 0.00037 0.00035 -0.00011 0.00005 -0.00004 0.00006 -0.00012 0.00004 0.00007 -0.00004 0.00004 0.00005 0.00005 0.00005 0.00013 -0.00007 -0.00006 -0.00005 0.00001 -0.00005 -0.00010 -0.00005 -0.00010 0.00001 -0.00005 -0.00007 -0.00006 -0.00004 -0.00004 0.00009 0.00010 -0.00004 -0.00008 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00006 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00001 0.00007 0.00004 -0.00006 -0.00005 0.00000 0.00003 0.00006 0.00005 -0.00006 -0.00006 0.00000 -0.00010 0.00015 -0.00005 -0.00008 0.00010 -0.00003 -0.00007 -0.00003 -0.00004 0.00005 0.00005 0.00005 0.00011 -0.00002 0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00011 0.00000 -0.00005 -0.00006 -0.00004 -0.00006 -0.00003 0.00005 0.00005 0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00003 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00005 0.00001 -0.00002 0.00005 -0.00005 -0.00006 0.00000 -0.00009 -0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00005 -0.00006 -0.00005 0.00001 -0.00009 0.00005 -0.00003 0.00002 -0.00006 0.00009 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00002 0.00006 -0.00003 0.00005 -0.00005 -0.00005 -0.00170 -0.00169 0.00028 0.00028 0.00013 0.00000 0.00001 0.00026 0.00013 0.00000 0.00027 0.00001 0.00012 0.00005 0.00012 0.00005 -0.00025 -0.00003 -0.00007 -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00004 -0.00007 -0.00058 0.00059 0.00034 0.00036 0.00060 -0.00150 0.00011 0.00026 -0.00024 0.00020 -0.00047 0.00007 0.00011 -0.00025 0.00026 -0.00045 0.00020 0.00006 0.00035 0.00040 0.00088 -0.00046 -0.00031 -0.00068 0.00037 0.00038 0.00090 -0.00047 -0.00032 -0.00069 -0.00003 -0.00002 0.00001 -0.00005 -0.00005 0.00000 -0.00019 0.00003 -0.00022 0.00019 0.00020 0.00000 0.00008 -0.00004 0.00000 0.00000 -0.00011 0.00007 -0.00004 0.00000 0.00008 0.00007 -0.00001 -0.00011 -0.00022 -0.00019 0.00003 0.00020 0.00000 0.00019 0.00089 0.00097 0.00129 0.00098 0.00106 0.00138 0.00081 0.00089 0.00120 0.00111 0.00120 0.00153 0.00102 0.00111 0.00143 0.00097 0.00105 0.00138 -0.00268 -0.00224 -0.00383 -0.00213 -0.00169 -0.00328 -0.00205 -0.00161 -0.00320 0.00096 0.00194 0.00040 0.00138 0.00048 0.00146 0.00365 0.00378 0.00366 0.00415 0.00428 0.00416 0.00373 0.00387 0.00375 0.00077 0.00079 0.00085 0.00098 0.00100 0.00106 0.00097 0.00099 0.00105 -0.00223 -0.00179 -0.00341 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0.00087 0.00090 0.00078 -0.00202 -0.00118 -0.00335 -0.00200 -0.00117 -0.00333 -0.00243 -0.00160 -0.00376 0.00325 0.00077 0.00294 0.00046 0.00361 0.00112 0.00094 0.00083 0.00092 0.00125 0.00114 0.00123 0.00101 0.00090 0.00099 0.00345 0.00339 0.00342 0.00297 0.00291 0.00295 0.00347 0.00340 0.00344 -0.00395 -0.00156 -0.00438 -0.00200 3.09503 3.09503 3.71827 3.71823 2.37518 2.37518 2.91113 2.92053 2.92515 2.97063 2.91114 2.92054 2.97063 2.92514 2.08269 2.08384 2.08269 2.08384 2.92421 2.08613 2.08745 2.08332 2.08584 2.08813 2.08607 2.08813 2.08607 2.08585 2.08332 2.08612 2.08746 2.10198 1.89936 1.84278 1.84275 1.89933 1.86654 1.92861 1.96691 1.86651 1.93399 1.84036 1.92202 1.92865 1.86650 1.96690 1.84034 1.93398 1.92203 2.01558 1.78260 1.75774 2.00211 1.95753 1.92674 2.01559 1.78265 1.75775 2.00212 1.95749 1.92671 2.16015 2.08929 2.03335 2.16014 2.08927 2.03340 1.94963 1.91354 1.91898 1.88135 1.90129 1.89801 1.90637 1.90806 1.95669 1.89299 1.89619 1.90249 1.90803 1.95668 1.90639 1.90252 1.89298 1.89619 1.91898 1.94962 1.91355 1.90129 1.89801 1.88134 -1.19681 2.90150 0.91544 2.80711 0.62224 -1.36382 0.78613 -1.39874 2.89839 2.80688 0.62196 -1.36408 -1.19704 2.90123 0.91518 0.78585 -1.39907 2.89807 -0.98253 1.08404 -2.98283 1.19173 -3.02488 -0.80857 -2.97702 -0.91045 1.30586 2.68545 -0.48622 0.49251 -2.67916 -1.58677 1.52474 -0.90270 1.18163 -3.01574 1.26860 -2.93025 -0.84443 -2.98520 -0.90087 1.18495 -3.09666 -1.02786 1.08388 1.13322 -3.08117 -0.96943 -0.95401 1.11479 -3.05665 -0.98260 1.08405 -2.98289 -2.97708 -0.91043 1.30582 1.19167 -3.02487 -0.80862 2.68529 -0.48594 -1.58693 1.52501 0.49234 -2.67890 -1.02795 1.08379 -3.09674 -3.08129 -0.96955 1.13311 1.11469 -3.05676 -0.95410 -3.01585 -0.90282 1.18150 -0.84451 1.26852 -2.93035 1.18485 -2.98530 -0.90099 1.73220 -1.38102 -1.38060 1.78936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000611 0.000091 0.007233 0.002133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.885582e-06 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 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 12 12 12 13 13 13 14 14 14 15 15 15 2 3 8 9 10 11 8 10 12 13 9 11 14 15 16 17 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 1.6383 1.6383 1.968 1.968 1.2567 1.2567 1.5405 1.5453 1.5479 1.5719 1.5405 1.5453 1.5719 1.5479 1.102 1.1026 1.102 1.1026 1.5472 1.104 1.1047 1.1025 1.1038 1.105 1.104 1.105 1.104 1.1038 1.1025 1.104 1.1047 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 8 8 8 8 10 10 12 9 9 9 11 11 14 1 1 1 6 6 16 1 1 1 7 7 18 4 4 6 5 5 7 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 1 1 1 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 8 9 8 9 9 10 12 13 12 13 13 11 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 11 11 7 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 120.4638 108.8157 105.5394 105.536 108.8131 107.0389 110.5164 112.6983 106.9576 110.817 105.4338 110.0938 110.518 106.9571 112.6984 105.4316 110.8166 110.0951 115.4576 102.0919 100.6483 114.7537 112.1925 110.4342 115.4573 102.0946 100.6475 114.7544 112.1912 110.4334 123.7858 119.6828 116.5084 123.7862 119.6832 116.5125 111.7271 109.647 109.9691 107.7767 108.9163 108.7319 109.1978 109.3325 112.1067 108.4692 108.6568 109.0074 109.3301 112.1056 109.1991 109.0088 108.4692 108.6574 109.9691 111.727 109.6479 108.9167 108.7323 107.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 11 11 11 14 14 14 15 15 15 9 9 14 14 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 14 14 14 4 4 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 16 17 1 16 17 1 16 17 4 11 4 11 4 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 18 19 1 18 19 1 18 19 5 10 5 10 5 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 7 5 -68.6233 166.1888 52.3861 160.7858 35.5979 -78.2049 44.9827 -80.2051 165.9921 160.765 35.5745 -78.2279 -68.6434 166.1661 52.3637 44.9574 -80.233 165.9645 -56.155 62.2037 -170.6889 68.4442 -173.1971 -46.0897 -170.4333 -52.0746 75.0329 153.8052 -27.9453 28.1389 -153.6116 -90.9568 87.2927 -51.9171 67.505 -172.9881 72.5173 -168.0606 -48.5538 -171.2351 -51.813 67.6938 -177.4702 -58.938 62.0624 64.8651 -176.6028 -55.6023 -54.7106 63.8216 -175.178 -56.1832 62.1794 -170.7149 -170.4594 -52.0968 75.0088 68.4168 -173.2206 -46.115 153.6698 -27.8865 -91.0932 87.3505 28.0025 -153.5538 -58.9511 62.0488 -177.4827 -176.6164 -55.6164 64.852 63.809 -175.1911 -54.7226 -172.9934 -51.9219 67.4987 -48.5572 72.5143 -168.0652 67.6883 -171.2402 -51.8196 99.4738 -79.0373 -78.8516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:31SO1O1O1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1s6;s1s7;s4s6;s5s7s10;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451769 0.000000 1.451771 2.505468 0.000000 4.152513 4.587203 5.377629 0.000000 4.152520 5.377660 4.587162 3.177665 0.000000 2.817077 3.300846 3.957021 2.442705 3.252444 0.000000 2.817067 3.957013 3.300806 3.252400 2.442705 3.510539 0.000000 1.767472 2.622348 2.576000 3.634102 3.403399 1.534586 3.256885 0.000000 1.767469 2.575991 2.622342 3.403355 3.634103 3.256869 1.534581 2.859637 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74090 1.22758 0.97472 1.00658 1.14643 0.41837 1.80027 1.79992 1.80037 0.20770 0.20837 0.20749 0.75787 0.74559 0.75948 0.37786 0.40015 0.28020 1.13251 0.85909 0.95115 1.03801 1.15615 1.15578 1.10537 0.40543 0.41091 0.37124 1.13251 0.85909 0.95115 1.03801 1.15641 1.15552 1.10536 0.40563 0.41072 0.37123 1.13247 0.85914 0.97872 0.84484 1.29526 1.05230 1.05148 0.38949 0.28099 0.22694 1.13247 0.85914 0.97872 0.84484 1.29479 1.05278 1.05147 0.38934 0.28112 0.22696 1.17432 0.81391 0.72567 0.48332 0.86610 0.84434 0.88671 -0.00741 -0.00014 -0.02198 1.17432 0.81391 0.72567 0.48332 0.86607 0.84437 0.88671 -0.00756 0.00000 -0.02198 1.17416 0.81397 0.71094 0.80966 0.91545 0.90636 0.90766 0.22800 0.13198 0.17097 1.17416 0.81397 0.71094 0.80966 0.91525 0.90657 0.90765 0.22752 0.13247 0.17097 1.17460 0.81351 0.79288 0.39973 0.90156 0.77306 0.80333 0.11613 0.11520 0.08337 1.17460 0.81351 0.79288 0.39973 0.90125 0.77338 0.80331 0.11623 0.11507 0.08339 1.17417 0.81424 0.71884 0.72326 0.89763 0.94460 0.89617 0.20261 0.21348 0.16707 1.17421 0.81422 0.72415 0.71952 0.90818 0.91339 0.90197 0.20150 0.18478 0.18513 1.17421 0.81422 0.72415 0.71952 0.90807 0.91350 0.90197 0.20137 0.18492 0.18512 1.17417 0.81424 0.71883 0.72326 0.89774 0.94449 0.89617 0.20273 0.21336 0.16708 0.49804 0.20256 0.49484 0.17795 0.49804 0.20256 0.49484 0.17795 0.50505 0.22248 0.51171 0.26095 0.50836 0.23949 0.50950 0.24203 0.51162 0.25600 0.51098 0.23480 0.51162 0.25600 0.51098 0.23480 0.50950 0.24203 0.50836 0.23949 0.50505 0.22247 0.51171 0.26094 0.0022 2.4846 -0.0001 2.4846 -86.8388 -123.2008 -101.4443 -0.0349 -11.0766 0.0115 16.9892 -19.3728 2.3837 -0.0349 -11.0766 0.0115 0.0506 100.4273 -0.0496 0.0477 22.1980 -0.0032 0.0050 14.4857 -0.0343 6.7328 -1646.5942 -1651.9292 -642.0466 0.0671 -20.6423 -0.0671 0.1717 -10.5663 0.0362 -527.0232 -382.9371 -399.9266 -0.0673 -50.0319 -0.0099 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 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:31SO1O1O1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1s6;s1s7;s4s6;s5s7s10;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638314 0.000000 1.638312 2.844249 0.000000 4.248783 4.747515 5.630731 0.000000 4.247621 5.629462 4.746621 3.251227 0.000000 2.975359 3.569872 4.241653 2.475249 3.270352 0.000000 2.975329 4.241619 3.569983 3.271891 2.475264 3.636775 0.000000 1.968042 2.938890 2.878273 3.691564 3.440654 1.540513 3.472057 0.000000 1.968014 2.878316 2.938819 3.442574 3.691169 3.472312 1.540513 3.164820 0.000000 3.310726 4.105621 4.572428 1.256691 2.428709 1.545260 2.629833 2.535670 2.858800 0.000000 3.311054 4.572401 4.106417 2.428704 1.256692 2.629766 1.545271 2.858994 2.535702 1.547159 0.000000 3.497867 3.346111 4.984314 2.885599 4.722630 1.547909 4.671431 2.570899 4.084890 2.546362 3.919241 0.000000 4.333722 5.026885 5.323756 3.244710 3.402515 1.571914 4.676412 2.501330 4.866865 2.480238 3.325505 2.557111 0.000000 4.333728 5.323822 5.026777 3.404969 3.245843 4.677033 1.571909 4.866977 2.501318 3.326167 2.480208 5.519634 5.658223 0.000000 3.497520 4.984170 3.345896 4.723743 2.885023 4.670746 1.547912 4.083847 2.570902 3.919054 2.546367 5.865050 5.518115 2.557129 0.000000 2.448739 3.774877 2.800732 4.118364 2.878374 2.238162 3.314313 1.102032 3.422805 2.866146 2.640582 3.554586 2.732441 4.794398 3.567663 0.000000 2.427136 2.969654 3.127582 4.575358 4.464852 2.207315 4.518164 1.102649 4.028114 3.506572 3.958409 2.753877 2.888718 5.928423 5.025904 1.810748 0.000000 2.448754 2.800693 3.774807 2.880580 4.118161 3.314918 2.238168 3.423124 1.102030 2.640358 2.866001 3.569215 4.794746 2.732606 3.554612 3.939869 4.231255 0.000000 2.427099 3.127831 2.969385 4.466929 4.575012 4.518409 2.207298 4.028052 1.102648 3.958222 3.506620 5.027041 5.928283 2.888472 2.754028 4.230810 4.771629 1.810736 0.000000 3.034331 2.487577 4.612946 3.198187 5.146984 2.209096 4.535339 2.789525 3.616489 2.920081 4.149881 1.104014 3.529442 5.352541 5.746697 3.852253 2.951088 2.996450 4.412500 0.000000 4.008219 3.718322 5.337179 3.921006 5.442433 2.183170 5.580058 2.879218 4.966573 3.493210 4.775362 1.104692 2.722350 6.547185 6.640384 3.855804 2.638358 4.544756 5.858108 1.784348 0.000000 4.414155 4.236785 5.950058 2.562903 4.998028 2.185669 5.078603 3.515904 4.624436 2.701344 4.231623 1.102495 2.857519 5.655182 6.409939 4.396415 3.808340 3.938613 5.595449 1.795417 1.793902 0.000000 5.155519 5.692636 6.287864 3.074219 3.879770 2.197781 5.214147 3.465702 5.440068 2.736867 3.806674 2.744702 1.103757 5.946096 6.216237 3.775823 3.860487 5.186994 6.533299 3.803620 2.960606 2.601121 0.000000 4.637787 5.182813 5.507183 4.239238 4.317913 2.200468 5.512512 2.714958 5.543298 3.453183 4.262774 2.821633 1.105025 6.620180 6.235341 2.998471 2.662703 5.502566 6.548583 3.788630 2.535898 3.279809 1.792242 0.000000 4.587535 5.576992 5.326146 3.582114 2.717907 2.235144 4.474614 2.782572 4.981513 2.701267 3.029990 3.531132 1.103990 5.473268 5.092276 2.559995 3.324023 5.104149 6.019851 4.403871 3.774582 3.837633 1.793513 1.798476 0.000000 4.637696 5.507384 5.182325 4.320815 4.240082 5.513181 2.200432 5.543295 2.715018 4.263413 3.453149 6.237148 6.620199 1.105023 2.821512 5.501954 6.548607 2.998889 2.662455 5.901420 7.260742 6.422280 6.952439 7.533162 6.474195 0.000000 4.587617 5.326142 5.576957 2.720937 3.583651 4.475784 2.235126 4.982088 2.782428 3.031000 2.701322 5.094334 5.474042 1.103990 3.531145 5.104329 6.020501 2.559992 3.323544 4.938753 6.176168 5.041907 5.581405 6.475046 5.447585 1.798491 0.000000 5.155522 6.287883 5.692664 3.881505 3.075696 5.214479 2.197795 5.439997 3.465708 3.807261 2.736729 6.217367 5.945681 1.103758 2.744840 5.186498 6.533227 3.775913 3.860364 6.198756 7.220204 6.297248 6.188777 6.951921 5.580206 1.792243 1.793521 0.000000 4.413934 5.949934 4.236818 4.998781 2.562679 5.077891 2.185671 4.623466 3.515910 4.231589 2.701369 6.409819 5.653477 2.857493 1.102494 3.937177 5.594349 4.396426 3.808436 6.449722 7.174774 6.871082 6.295937 6.420201 5.039608 3.279589 3.837678 2.601201 0.000000 3.033886 4.612740 2.487488 5.147604 3.196771 4.534143 2.209096 3.614965 2.789561 4.149310 2.920056 5.746069 5.350526 3.529457 1.104013 2.994403 4.410836 3.852222 2.951446 5.629252 6.375426 6.449194 6.197093 5.899024 4.936387 3.788559 4.403863 3.803721 1.795420 0.000000 4.007666 5.337000 3.717505 5.444110 3.920736 5.579539 2.183185 4.965500 2.879182 4.775299 3.493233 6.640698 6.545846 2.722441 1.104695 4.543103 5.856890 3.855910 2.638402 6.376392 7.450160 7.175293 7.219324 7.259098 6.174217 2.535823 3.774615 2.960902 1.793908 1.784330 0.000000 0.6035040 0.5935785 0.4085934 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= 186 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7547 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.97D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1087.75740418754 -1087.96254935506 -0.205145167519 -1088.18569016094 -0.223140805879 -1086.97749383025 1.208196330689 -1088.31457092905 -1.337077098797 -1088.40724164890 -0.092670719851 -1088.41375112899 -0.006509480088 -1088.41407875682 -0.000327627826 -1088.41409989770 -0.000021140889 -1088.41388945525 0.000210442451 -1088.41388993812 -0.000000482870 -1088.41389004100 -0.000000102875 -1088.41389013831 -0.000000097316 -1088.41389017992 -0.000000041602 -1088.41389018128 -0.000000001363 -1088.41389018148 -0.000000000200 -1088.41389018146 0.000000000019 -1088.41389018 17 1.086179101913e+03 -5.188328204570e+03 1.698341232722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.47063506e-04 9.77522918e-01 -5.24619468e-05 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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000104151 0.109161879 -0.000005679 -0.102147575 -0.097235938 -0.124780342 0.101964681 -0.097415171 0.124788654 -0.011670437 0.046373775 -0.064458473 0.011760473 0.046353198 0.064457316 -0.000102973 0.002463083 -0.010757669 0.000109096 0.002473356 0.010756629 -0.044338348 0.039641887 0.049669118 0.044406651 0.039555512 -0.049671036 0.011204615 -0.041977418 0.057758870 -0.011282886 -0.041948233 -0.057756532 -0.008345014 -0.003273038 -0.014115732 -0.002957933 0.006538256 0.008724032 0.002972750 0.006534174 -0.008726954 0.008338942 -0.003290676 0.014120312 0.007421166 -0.002901421 -0.008542272 0.007357184 -0.004456271 -0.009920710 -0.007424488 -0.002891481 0.008538515 -0.007366510 -0.004442600 0.009917901 0.002244715 0.000188207 0.001031689 -0.003886298 -0.001424399 0.005069935 0.000133747 0.004154748 0.000698913 -0.000362078 0.001707773 -0.004186652 -0.003749166 -0.005891027 0.001724742 0.003523288 0.001638053 0.003050847 0.003736552 -0.005898771 -0.001720709 -0.003522293 0.001641895 -0.003049270 0.000366172 0.001707108 0.004186751 -0.000128161 0.004155081 -0.000700165 -0.002243546 0.000190921 -0.001031708 0.003883523 -0.001432461 -0.005070321 0.124788654 0.035947236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.50251060244 -1088.50465434102 -0.002143738583 -1088.50448963669 0.000164704329 -1088.50469603077 -0.000206394075 -1088.50469535821 0.000000672553 -1088.50469784377 -0.000002485562 -1088.50470096231 -0.000003118534 -1088.50472736075 -0.000026398445 -1088.50472770604 -0.000000345293 -1088.50472752513 0.000000180914 -1088.50472774050 -0.000000215365 -1088.50472774321 -0.000000002718 -1088.50472774437 -0.000000001153 -1088.50472774456 -0.000000000193 -1088.50472774456 -0.000000000005 -1088.50472774454 0.000000000026 -1088.50472774 16 1.084166342851e+03 -5.084351610772e+03 1.648059056659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 V V V V V V V V V V V V V V V V V V -88.289585 -18.807313 -18.807273 -18.763553 -18.763549 -10.031727 -10.031645 -9.972849 -9.972842 -9.969828 -9.969805 -9.924483 -9.924453 -9.905230 -9.905223 -7.882054 -5.901930 -5.899967 -5.899085 -1.011410 -0.992390 -0.965358 -0.874851 -0.801447 -0.788696 -0.705996 -0.674103 -0.663263 -0.648312 -0.646632 -0.590240 -0.589228 -0.531555 -0.493054 -0.470588 -0.466509 -0.454179 -0.432715 -0.429537 -0.429410 -0.414379 -0.402889 -0.401757 -0.396454 -0.389540 -0.383578 -0.370514 -0.362325 -0.359566 -0.357067 -0.348701 -0.346563 -0.340810 -0.336718 -0.333049 -0.327642 -0.280022 -0.248328 -0.241216 -0.236775 -0.232609 -0.220720 -0.122482 -0.108923 -0.086597 -0.037873 -0.033577 -0.002236 0.048046 0.070820 0.082868 0.086003 0.087471 0.092486 0.093465 0.108452 0.109957 0.125929 0.129263 0.132402 0.137185 0.149470 0.149702 0.152896 0.152994 0.161107 0.171129 0.180466 0.187178 0.192944 0.193515 0.212807 0.228494 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22734 0.97808 1.00532 1.13526 0.61159 1.79723 1.79702 1.79670 0.20940 0.20955 0.20873 0.69936 0.69449 0.70083 0.46462 0.45969 0.35024 1.13287 0.85893 0.97685 1.02297 1.11533 1.13237 1.01063 0.44975 0.45616 0.39614 1.13287 0.85893 0.97685 1.02297 1.11575 1.13195 1.01064 0.44996 0.45593 0.39614 1.13257 0.85906 0.98201 0.87303 1.30380 1.02425 1.02679 0.40991 0.29988 0.24328 1.13257 0.85906 0.98201 0.87305 1.30332 1.02466 1.02687 0.40975 0.30019 0.24310 1.17438 0.81392 0.72673 0.50969 0.85761 0.83762 0.87901 -0.01250 -0.00007 0.00337 1.17438 0.81392 0.72674 0.50964 0.85762 0.83756 0.87907 -0.01256 0.00001 0.00338 1.17442 0.81393 0.72215 0.81870 0.87452 0.86954 0.86869 0.23852 0.12731 0.17458 1.17442 0.81393 0.72215 0.81870 0.87415 0.86988 0.86873 0.23809 0.12769 0.17459 1.17469 0.81355 0.79376 0.42548 0.89910 0.74776 0.79017 0.09758 0.12462 0.07569 1.17469 0.81355 0.79377 0.42539 0.89884 0.74777 0.79039 0.09797 0.12483 0.07531 1.17421 0.81426 0.72145 0.72512 0.88596 0.94118 0.89091 0.18907 0.20989 0.15662 1.17427 0.81424 0.72508 0.72409 0.90401 0.89979 0.89431 0.20240 0.17179 0.17836 1.17427 0.81424 0.72508 0.72406 0.90379 0.89998 0.89434 0.20220 0.17195 0.17835 1.17421 0.81426 0.72144 0.72510 0.88615 0.94106 0.89083 0.18928 0.20971 0.15655 0.50465 0.19882 0.50329 0.18816 0.50465 0.19883 0.50328 0.18812 0.50455 0.23731 0.50876 0.27160 0.50689 0.24638 0.50730 0.24833 0.50784 0.26301 0.50755 0.23419 0.50784 0.26299 0.50757 0.23428 0.50730 0.24834 0.50689 0.24640 0.50455 0.23734 0.50876 0.27162 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 27 28 29 30 31 S O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H 0.913501 -0.552003 -0.551991 -0.154584 -0.154574 0.210237 0.210253 -0.682349 -0.682333 0.057604 0.057494 -0.708684 -0.688342 -0.688249 -0.708612 0.296535 0.308555 0.296521 0.308603 0.258134 0.219639 0.246727 0.244374 0.229153 0.258262 0.229172 0.258157 0.244360 0.246712 0.258109 0.219618 0.00000 2.16640375e-03 1.26759404e+00 3.81833050e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0055 3.2219 0.0001 3.2219 -84.8455 -125.8368 -103.5903 -0.0325 -11.1805 0.0132 19.9120 -21.0793 1.1673 -0.0325 -11.1805 0.0132 0.0864 126.7347 -0.0127 0.0816 26.9865 0.0176 0.0237 22.0081 -0.0070 8.6978 -1737.4937 -1829.1321 -694.2793 0.0913 -23.8133 -0.0252 0.1899 -11.6851 0.0014 -564.5400 -410.9135 -440.7670 -0.0626 -54.2070 0.0013 0 -1088.5047277 8.123E-9 1.595E-4 14.80411,-15.6719344,0.8678244,-0.0241811,-8.3124094,0.0097938 C01 [X(C10H16O4S1)] 0.0021664 1.267594 0.0000382 @ -0.000012293 -0.000824944 0.000008003 0.000288753 0.000273017 0.000468182 -0.000285647 0.000269693 -0.000472210 -0.000128166 0.000164716 -0.000325024 0.000137324 0.000257801 0.000236317 -0.000133274 -0.000063387 0.000101682 0.000175672 0.000022981 -0.000123436 0.000033894 0.000083081 -0.000170643 -0.000051591 0.000098591 0.000178329 0.000125707 -0.000068945 0.000148681 -0.000171674 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AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:31SO1O1O1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1s6;s1s7;s4s6;s5s7s10;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000287563 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:31SO1O1O1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1s6;s1s7;s4s6;s5s7s10;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14682.inp" -scrdir="/scratch/" chk=000287563-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 000287563 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000856 0.000160 0.010017 0.003678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.610287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.6214484016 190 436 190 62 62 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 31 31 31 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 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:31SO1O1O1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1s6;s1s7;s4s6;s5s7s10;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638314 0.000000 1.638312 2.844249 0.000000 4.248783 4.747515 5.630730 0.000000 4.247621 5.629462 4.746620 3.251227 0.000000 2.975360 3.569872 4.241653 2.475249 3.270352 0.000000 2.975329 4.241619 3.569983 3.271890 2.475264 3.636776 0.000000 1.968042 2.938889 2.878273 3.691564 3.440654 1.540514 3.472057 0.000000 1.968014 2.878316 2.938819 3.442574 3.691169 3.472312 1.540513 3.164820 0.000000 3.310727 4.105621 4.572427 1.256691 2.428709 1.545260 2.629833 2.535670 2.858801 0.000000 3.311055 4.572401 4.106417 2.428703 1.256693 2.629766 1.545270 2.858995 2.535702 1.547159 0.000000 3.497868 3.346111 4.984313 2.885600 4.722631 1.547909 4.671431 2.570899 4.084891 2.546362 3.919242 0.000000 4.333723 5.026886 5.323756 3.244711 3.402515 1.571914 4.676413 2.501331 4.866865 2.480239 3.325506 2.557111 0.000000 4.333729 5.323822 5.026777 3.404969 3.245843 4.677034 1.571909 4.866978 2.501318 3.326167 2.480207 5.519635 5.658223 0.000000 3.497520 4.984170 3.345895 4.723742 2.885023 4.670747 1.547912 4.083847 2.570902 3.919054 2.546366 5.865050 5.518115 2.557129 0.000000 2.448739 3.774876 2.800731 4.118364 2.878374 2.238163 3.314313 1.102032 3.422805 2.866146 2.640583 3.554586 2.732442 4.794398 3.567663 0.000000 2.427136 2.969654 3.127582 4.575358 4.464852 2.207315 4.518165 1.102649 4.028114 3.506572 3.958410 2.753877 2.888718 5.928423 5.025904 1.810748 0.000000 2.448754 2.800693 3.774808 2.880579 4.118161 3.314918 2.238169 3.423125 1.102031 2.640359 2.866001 3.569215 4.794747 2.732606 3.554612 3.939869 4.231256 0.000000 2.427099 3.127832 2.969384 4.466930 4.575012 4.518410 2.207299 4.028053 1.102649 3.958222 3.506620 5.027042 5.928284 2.888473 2.754028 4.230810 4.771629 1.810737 0.000000 3.034331 2.487577 4.612945 3.198187 5.146984 2.209096 4.535339 2.789525 3.616489 2.920081 4.149881 1.104015 3.529442 5.352541 5.746697 3.852253 2.951089 2.996449 4.412500 0.000000 4.008220 3.718322 5.337179 3.921006 5.442433 2.183171 5.580059 2.879219 4.966574 3.493210 4.775363 1.104692 2.722351 6.547185 6.640385 3.855804 2.638358 4.544756 5.858109 1.784348 0.000000 4.414156 4.236785 5.950058 2.562903 4.998028 2.185669 5.078603 3.515904 4.624437 2.701344 4.231623 1.102496 2.857519 5.655182 6.409939 4.396415 3.808341 3.938613 5.595450 1.795418 1.793902 0.000000 5.155519 5.692635 6.287864 3.074220 3.879770 2.197781 5.214147 3.465702 5.440068 2.736867 3.806675 2.744702 1.103756 5.946097 6.216237 3.775823 3.860486 5.186994 6.533300 3.803620 2.960606 2.601121 0.000000 4.637787 5.182813 5.507182 4.239238 4.317912 2.200468 5.512512 2.714958 5.543298 3.453182 4.262774 2.821633 1.105024 6.620179 6.235341 2.998471 2.662703 5.502565 6.548583 3.788630 2.535899 3.279808 1.792242 0.000000 4.587536 5.576992 5.326146 3.582113 2.717906 2.235144 4.474613 2.782572 4.981513 2.701266 3.029990 3.531132 1.103990 5.473268 5.092276 2.559995 3.324023 5.104149 6.019851 4.403871 3.774582 3.837632 1.793512 1.798476 0.000000 4.637696 5.507384 5.182324 4.320815 4.240083 5.513182 2.200432 5.543295 2.715017 4.263413 3.453148 6.237148 6.620199 1.105023 2.821512 5.501954 6.548607 2.998890 2.662455 5.901420 7.260742 6.422281 6.952440 7.533162 6.474195 0.000000 4.587617 5.326142 5.576957 2.720936 3.583651 4.475783 2.235125 4.982088 2.782428 3.030999 2.701322 5.094334 5.474042 1.103990 3.531144 5.104329 6.020501 2.559991 3.323544 4.938752 6.176168 5.041907 5.581405 6.475046 5.447585 1.798491 0.000000 5.155522 6.287883 5.692663 3.881504 3.075697 5.214479 2.197794 5.439997 3.465708 3.807260 2.736728 6.217367 5.945682 1.103758 2.744839 5.186498 6.533226 3.775913 3.860364 6.198755 7.220204 6.297248 6.188777 6.951921 5.580206 1.792243 1.793521 0.000000 4.413934 5.949934 4.236818 4.998781 2.562680 5.077892 2.185671 4.623467 3.515910 4.231589 2.701369 6.409820 5.653478 2.857493 1.102494 3.937177 5.594349 4.396427 3.808436 6.449722 7.174775 6.871082 6.295937 6.420201 5.039608 3.279589 3.837678 2.601201 0.000000 3.033886 4.612739 2.487488 5.147604 3.196771 4.534143 2.209095 3.614965 2.789561 4.149309 2.920055 5.746068 5.350526 3.529457 1.104013 2.994402 4.410836 3.852222 2.951446 5.629251 6.375426 6.449193 6.197092 5.899023 4.936386 3.788559 4.403863 3.803721 1.795420 0.000000 4.007666 5.337000 3.717505 5.444110 3.920736 5.579540 2.183185 4.965500 2.879182 4.775299 3.493233 6.640698 6.545847 2.722441 1.104695 4.543103 5.856891 3.855911 2.638402 6.376392 7.450161 7.175293 7.219324 7.259098 6.174217 2.535823 3.774615 2.960902 1.793908 1.784330 0.000000 C10H16O4S 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 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1,13.1,14.1/rA:31SO1O1O1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1s6;s1s7;s4s6;s5s7s10;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6035040 0.5935785 0.4085934 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= 8001 NPrTT= 39702 LenC2= 7547 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.97D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1087.79068597350 -1087.92099425366 -0.130308280156 -1088.00303414802 -0.082039894363 -1084.48541254810 3.517621599924 -1088.01645228980 -3.531039741702 -1088.33686517302 -0.320412883221 -1088.27792025027 0.058944922753 -1088.46325673898 -0.185336488712 -1088.50324223292 -0.039985493943 -1088.50443305382 -0.001190820896 -1088.50460636226 -0.000173308440 -1088.50465471196 -0.000048349704 -1088.50465866551 -0.000003953541 -1088.50472806987 -0.000069404362 -1088.50472837752 -0.000000307656 -1088.50472824059 0.000000136938 -1088.50472844179 -0.000000201204 -1088.50472845825 -0.000000016463 -1088.50472845875 -0.000000000502 -1088.50472845890 -0.000000000141 -1088.50472845892 -0.000000000020 -1088.50472845895 -0.000000000032 -1088.50472846 22 1.084166341994e+03 -5.084351546704e+03 1.648059027849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.27D-15 1.04D-09 XBig12= 2.53D+02 6.72D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.27D-15 1.04D-09 XBig12= 1.09D+02 3.61D+00. 93 vectors produced by pass 2 Test12= 8.27D-15 1.04D-09 XBig12= 3.81D-01 1.18D-01. 93 vectors produced by pass 3 Test12= 8.27D-15 1.04D-09 XBig12= 1.39D-04 1.68D-03. 60 vectors produced by pass 4 Test12= 8.27D-15 1.04D-09 XBig12= 9.79D-09 9.27D-06. 6 vectors produced by pass 5 Test12= 8.27D-15 1.04D-09 XBig12= 1.28D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 8.27D-15 1.04D-09 XBig12= 4.26D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.041 0.005 138.665 0.434 0.004 129.315 267.221 -0.016 270.779 -24.857 -0.002 305.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2032.700S 2018-04-15T09:15:34.000+02:00 -88.28959 -18.80731 -18.80727 -18.76355 -18.76355 -10.03173 -10.03164 -9.97285 -9.97284 -9.96983 -9.96981 -9.92448 -9.92445 -9.90523 -9.90522 -7.88205 -5.90193 -5.89997 -5.89909 -1.01141 -0.99239 -0.96536 -0.87485 -0.80145 -0.78870 -0.70600 -0.67410 -0.66326 -0.64831 -0.64663 -0.59024 -0.58923 -0.53155 -0.49305 -0.47059 -0.46651 -0.45418 -0.43271 -0.42954 -0.42941 -0.41438 -0.40289 -0.40176 -0.39645 -0.38954 -0.38358 -0.37051 -0.36232 -0.35957 -0.35707 -0.34870 -0.34656 -0.34081 -0.33672 -0.33305 -0.32764 -0.28002 -0.24833 -0.24122 -0.23678 -0.23261 -0.22072 -0.12248 -0.10892 -0.08660 -0.03787 -0.03358 -0.00224 0.04805 0.07082 0.08287 0.08600 0.08747 0.09249 0.09347 0.10845 0.10996 0.12593 0.12926 0.13240 0.13718 0.14947 0.14970 0.15290 0.15299 0.16111 0.17113 0.18047 0.18718 0.19294 0.19351 0.21281 0.22849 0.23431 0.24296 0.25389 0.25642 0.27408 0.27475 0.28008 0.29277 0.30216 0.30851 0.31964 0.32423 0.34044 0.35679 0.36074 0.37214 0.37797 0.37896 0.39312 0.42063 0.42703 0.44088 0.44608 0.45188 0.46644 0.48790 0.49710 0.52253 0.52902 0.53582 0.56251 0.60092 0.61763 0.61935 0.63986 0.65199 0.67515 0.74184 0.74219 0.75919 0.76028 0.76644 0.79593 0.80721 0.81796 0.82639 0.84540 0.85268 0.87817 0.90748 0.93461 0.93489 0.96159 0.97801 0.99026 1.03352 1.03490 1.05328 1.07491 1.10121 1.11493 1.11779 1.13838 1.14801 1.15062 1.16002 1.19720 1.20491 1.22110 1.27302 1.27742 1.28778 1.32101 1.32631 1.45736 1.52484 1.69869 1.72762 5.12170 5.14094 5.15210 7.37278 22.36471 22.51378 22.52668 22.55956 22.59506 22.60723 22.62015 22.63472 22.64515 22.65292 41.42327 41.43419 41.51160 41.52551 191.60705 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 27 28 29 30 31 S O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H 0.913470 -0.551999 -0.551989 -0.154591 -0.154577 0.210224 0.210245 -0.682320 -0.682322 0.057640 0.057505 -0.708695 -0.688348 -0.688253 -0.708623 0.296532 0.308549 0.296519 0.308600 0.258135 0.219640 0.246728 0.244376 0.229156 0.258264 0.229174 0.258157 0.244362 0.246714 0.258109 0.219620 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 S O O O O C C C C C C C C C C 0.913470 -0.551999 -0.551989 -0.154591 -0.154577 0.210224 0.210245 -0.077240 -0.077203 0.057640 0.057505 0.015808 0.043447 0.043441 0.015820 0.00000 -2.69703510e-04 -1.26757508e+00 1.00003088e-05 1.55040503e+02 5.34367658e-03 1.38664621e+02 4.33710834e-01 3.56509250e-03 1.29314545e+02 -0.0017 -0.0016 -0.0015 9.1541 15.9755 17.7707 43.2988 81.6067 124.4474 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7911 81.5778 124.4415 128.7928 146.0022 169.9366 178.5794 187.1059 189.0058 210.1541 216.3689 234.5969 242.4403 245.3616 255.5283 257.0669 291.6590 296.2379 331.4029 342.8415 352.6704 384.6473 388.4407 390.8505 447.7605 571.7543 579.3799 622.6324 643.9353 709.6382 743.8330 783.7120 809.8474 821.4812 854.0018 887.3047 901.1105 917.5727 933.9955 937.0219 964.5991 969.0369 1008.9093 1014.1808 1073.6986 1089.6924 1105.4824 1133.0118 1143.6879 1223.5776 1225.2833 1232.0683 1244.4540 1261.6444 1268.3783 1376.7501 1376.9900 1397.6460 1397.8770 1416.2357 1418.9176 1461.2109 1461.6609 1467.3710 1468.2130 1479.1203 1479.1831 1488.3679 1488.8607 1603.2490 1608.6851 2984.7830 2984.9083 2993.4828 2993.6708 3041.4922 3041.7675 3088.6691 3088.7133 3090.6235 3090.7854 3099.2227 3099.2594 3108.6597 3108.7513 3128.8748 3128.9937 5.4542 6.6308 4.8378 5.2002 6.0212 4.8985 1.7537 1.3469 3.0534 2.1681 1.6155 4.0518 3.2486 1.8528 1.1562 1.7292 3.1707 3.8496 7.3945 4.3601 2.5064 4.8990 2.3794 2.7209 3.1292 4.8527 4.2912 3.6863 7.1980 5.4249 7.5128 8.9633 3.2097 2.6358 2.9020 1.8514 2.3221 4.3823 2.1111 2.1312 1.4367 1.4493 1.3029 1.3833 1.3715 1.3286 3.4505 2.0579 2.0235 2.6395 2.9876 1.2673 1.4154 2.3397 2.2581 1.1639 1.1558 1.1503 1.1550 1.1269 1.1257 1.0488 1.0468 1.0491 1.0489 1.0517 1.0499 1.0613 1.0584 10.8185 11.6782 1.0334 1.0334 1.0359 1.0359 1.0566 1.0567 1.1008 1.1008 1.1004 1.1003 1.1017 1.1017 1.1003 1.1003 1.1092 1.1098 0.0059 0.0260 0.0441 0.0508 0.0756 0.0833 0.0330 0.0278 0.0643 0.0564 0.0446 0.1314 0.1125 0.0657 0.0445 0.0673 0.1589 0.1990 0.4785 0.3019 0.1837 0.4271 0.2115 0.2449 0.3696 0.9347 0.8487 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