Gaussian 09 GINC-KIMIK2070 CBGUSER 000051155 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.22639999999984 0 1 AuxInfo=1/0/N:12,18,19,20,8,7,14,13,9,11,15,16,17,10,6,5,2,3,4,1/E:(2,3)(7,8)(11,12)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1/rA:38S1OOONN2CCC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s1s5;s10;s9;s11;s11;s2s14;s3s13;s4s15s16;s2;s3;s4;s7;s7;s8;s8;s12;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28753.inp" -scrdir="/scratch/" chk=000051155.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051155 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 32 16 16 16 14 14 12 12 12 12 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 10 15 18 16 19 17 20 7 9 10 8 9 8 21 22 23 24 12 11 13 14 25 26 27 16 28 15 29 17 17 30 31 32 33 34 35 36 37 38 1.6767 1.3624 1.4262 1.3624 1.4262 1.3633 1.4257 1.4327 1.3795 1.3615 1.4819 1.2972 1.5179 1.0948 1.0951 1.095 1.095 1.4942 1.4824 1.3809 1.3812 1.0923 1.0918 1.0977 1.3949 1.0868 1.3949 1.0867 1.395 1.3951 1.0945 1.0933 1.0946 1.0946 1.0934 1.0944 1.0956 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 15 16 17 7 7 9 8 5 5 5 8 8 21 6 6 6 7 7 23 5 5 6 1 1 5 10 10 13 9 9 9 25 25 26 11 11 16 11 11 15 2 2 14 3 3 13 4 4 15 2 2 2 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 9 10 10 9 8 21 22 21 22 22 7 23 24 23 24 24 6 12 12 5 11 11 13 14 14 25 26 27 26 27 27 16 28 28 15 29 29 14 17 17 13 17 17 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.0224 117.0239 116.9863 107.7672 123.1517 129.0811 105.434 103.5042 111.1996 110.1377 111.0451 112.0565 108.845 106.6797 109.7692 109.741 111.2143 111.2545 108.1752 116.6148 120.5033 122.8819 120.5734 124.2205 115.2055 118.9974 118.9979 122.0047 111.3945 112.4869 107.6847 113.673 105.4299 105.5572 119.0057 121.0335 119.9607 119.0009 121.1178 119.8812 119.4444 120.5586 119.9969 119.4575 120.5429 119.9997 120.0119 119.9959 119.9921 110.4749 108.2469 110.6593 108.6684 110.0939 108.6334 110.4839 108.2532 110.7026 108.6437 110.0632 108.6293 112.2452 107.9025 110.0628 108.1156 110.3881 107.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 19 19 16 16 16 20 20 17 17 17 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 9 8 8 5 5 5 21 21 21 22 22 22 5 5 5 6 6 6 1 1 5 5 10 10 14 14 10 10 13 13 11 11 28 28 11 11 29 29 2 2 14 14 3 3 13 13 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 18 18 18 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 14 17 30 31 32 13 17 33 34 35 15 16 36 37 38 8 21 22 8 21 22 6 12 6 12 1 11 1 11 7 23 24 5 12 6 23 24 6 23 24 6 23 24 25 26 27 25 26 27 13 14 13 14 16 28 16 28 15 29 15 29 3 17 3 17 2 17 2 17 4 16 4 16 4 15 4 15 89.9126 -89.995 -61.9482 179.1789 60.2411 89.99 -89.9958 -61.4451 179.7031 60.7409 -60.0647 120.001 -26.5977 -145.6207 96.7749 0.1112 -119.1814 120.072 -179.9371 60.7703 -59.9763 -0.0887 179.9578 179.9634 0.0099 149.7615 -29.9453 -30.2978 149.9955 0.0544 -120.5496 120.6908 0.0187 179.9711 -0.1015 119.5723 -119.7638 119.2972 -121.029 -0.3651 -118.7432 0.9306 121.5946 79.5246 -49.4441 -165.3347 -100.426 130.6053 14.7147 90.3028 -89.6844 -90.0026 90.0103 -179.9738 0.1088 0.013 -179.9045 179.9846 0.0483 -0.0021 -179.9385 179.9923 -0.0219 -0.0894 179.8965 -179.9081 0.0001 0.0291 179.9373 -0.0363 179.898 -179.9434 -0.0092 -0.0599 -179.9941 179.9544 0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11340 LenP2D= 35830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.10D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00309 0.00513 0.00689 0.00742 0.00885 0.01017 0.01123 0.01430 0.01567 0.01689 0.02053 0.02166 0.02204 0.02231 0.02274 0.02288 0.02314 0.02423 0.02826 0.03133 0.03453 0.04167 0.04536 0.04742 0.05748 0.06072 0.06868 0.07492 0.08501 0.08920 0.10078 0.10214 0.10389 0.10699 0.10793 0.10935 0.11126 0.11582 0.13718 0.15520 0.15661 0.15871 0.15940 0.15986 0.16013 0.16019 0.16050 0.16091 0.16164 0.16252 0.16403 0.17500 0.20614 0.22305 0.22682 0.23595 0.23727 0.24372 0.24554 0.24774 0.24990 0.25080 0.25462 0.25640 0.28268 0.28963 0.29838 0.32962 0.33131 0.33639 0.33918 0.34133 0.34187 0.34231 0.34241 0.34246 0.34299 0.34320 0.34334 0.34375 0.34408 0.34438 0.34507 0.34553 0.34929 0.35142 0.35225 0.35262 0.35866 0.36681 0.38508 0.39711 0.41614 0.41859 0.43469 0.44170 0.46156 0.46974 0.47971 0.48696 0.49742 0.50013 0.52438 0.56093 0.57508 0.64353 0.65563 RFO step: Lambda=-3.64383517D-08. 1 2 0.00093660 0.00000064 0.00000040 0.00000003 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 R32 R33 R34 R35 R36 R37 R38 R39 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 A61 A62 A63 A64 A65 A66 A67 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 3.24420 2.67279 2.80209 2.65518 2.79908 2.66904 2.80848 2.85048 2.74206 2.62307 2.82874 2.47983 2.94138 2.08371 2.08056 2.09093 2.08308 2.83670 2.83008 2.68111 2.67823 2.08207 2.08530 2.08099 2.66887 2.06782 2.65761 2.06600 2.69522 2.69209 2.09012 2.07956 2.08806 2.08249 2.07953 2.09176 2.08885 2.07962 2.08626 2.00104 2.04582 1.99399 1.86646 2.15059 2.25400 1.89413 1.77792 1.92896 1.91966 1.94672 1.99193 1.89636 1.85256 1.89581 1.91269 1.95941 1.96063 1.88171 1.98861 2.15363 2.13863 2.18049 2.08141 2.02129 2.10540 2.09413 2.08088 1.94251 1.94380 1.88052 1.85771 1.91719 1.92255 2.10978 2.12004 2.05274 2.09764 2.10206 2.08335 2.06410 2.10830 2.10928 2.03712 2.15067 2.09228 2.12194 2.08680 2.07427 1.91907 1.83832 1.93653 1.91871 1.92064 1.92914 1.93480 1.83125 1.91924 1.93474 1.92470 1.91717 1.91683 1.83855 1.92738 1.92173 1.92569 1.93196 2.02768 -1.17233 -1.09278 3.12395 1.03603 -2.26806 0.95854 -1.03740 -3.12689 1.09550 -1.14960 2.01264 -1.11146 3.10272 1.01615 0.24319 -1.82737 2.36193 -2.74527 1.46735 -0.62653 -0.12898 2.94107 2.84732 -0.36581 2.69552 -0.44447 -0.25680 2.88640 0.21629 -1.89410 2.33740 -0.05877 -3.12951 -0.27513 1.79373 -2.36523 1.78274 -2.43158 -0.30735 -2.34300 -0.27414 1.85009 1.33060 -0.73938 -2.84968 -1.88857 2.32464 0.21434 2.27513 -0.78592 -0.86797 2.35416 -3.09087 0.01182 -0.02922 3.07347 3.10027 -0.02376 0.03808 -3.08595 -3.08310 -0.02351 0.09594 -3.12766 3.08882 0.00568 -0.07015 3.12990 0.02247 -3.13963 3.10413 -0.05797 -0.04125 3.12043 -3.09526 0.06642 -0.00003 -0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -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 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00008 -0.00002 0.00002 0.00010 0.00006 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-0.00011 0.00006 0.00001 -0.00001 0.00001 -0.00003 -0.00010 -0.00014 -0.00008 -0.00004 0.00005 0.00008 -0.00005 -0.00002 -0.00005 0.00002 0.00007 0.00005 0.00004 0.00005 0.00007 0.00006 0.00007 0.00009 0.00008 0.00009 -0.00022 -0.00009 -0.00014 -0.00027 -0.00014 -0.00019 0.00015 0.00011 0.00012 0.00008 -0.00008 -0.00010 -0.00004 -0.00006 0.00011 0.00012 0.00007 0.00008 -0.00014 -0.00003 -0.00012 -0.00002 -0.00009 -0.00002 -0.00010 -0.00003 -0.00003 0.00001 -0.00009 -0.00005 0.00024 0.00020 0.00012 0.00008 -0.00005 -0.00005 -0.00004 0.00009 0.00007 0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00020 -0.00009 -0.00016 -0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00007 0.00005 0.00000 -0.00001 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0.00015 0.00009 -0.00014 -0.00025 -0.00016 -0.00114 -0.00123 -0.00010 -0.00018 -0.00014 -0.00021 -0.00027 -0.00028 -0.00011 -0.00017 -0.00018 0.00029 -0.00004 0.00018 -0.00015 0.00027 0.00019 0.00039 0.00031 0.00009 0.00004 0.00005 -0.00024 0.00008 0.00007 0.00011 0.00015 0.00010 0.00014 0.00018 0.00011 0.00015 0.00019 -0.00005 0.00005 0.00002 -0.00040 -0.00030 -0.00033 -0.00030 -0.00031 -0.00023 -0.00024 -0.00007 -0.00007 -0.00007 -0.00007 0.00009 0.00014 0.00009 0.00013 -0.00009 -0.00003 -0.00008 -0.00003 -0.00017 -0.00001 -0.00022 -0.00006 0.00000 0.00009 -0.00018 -0.00009 0.00026 0.00018 0.00020 0.00011 3.24413 2.67266 2.80203 2.65529 2.79924 2.66914 2.80845 2.85043 2.74204 2.62311 2.82869 2.47982 2.94142 2.08369 2.08056 2.09092 2.08307 2.83667 2.83010 2.68112 2.67821 2.08207 2.08531 2.08097 2.66882 2.06781 2.65764 2.06600 2.69521 2.69206 2.09012 2.07956 2.08804 2.08241 2.07954 2.09177 2.08885 2.07961 2.08630 2.00130 2.04560 1.99367 1.86646 2.15054 2.25403 1.89408 1.77792 1.92897 1.91964 1.94677 1.99187 1.89637 1.85258 1.89582 1.91262 1.95943 1.96062 1.88173 1.98867 2.15363 2.13855 2.18055 2.08138 2.02126 2.10537 2.09410 2.08094 1.94248 1.94380 1.88052 1.85764 1.91726 1.92258 2.10968 2.12000 2.05288 2.09765 2.10201 2.08339 2.06404 2.10843 2.10920 2.03717 2.15058 2.09233 2.12186 2.08684 2.07431 1.91908 1.83830 1.93653 1.91869 1.92065 1.92916 1.93482 1.83124 1.91914 1.93482 1.92472 1.91715 1.91689 1.83862 1.92734 1.92175 1.92565 1.93190 2.02910 -1.17108 -1.09268 3.12409 1.03616 -2.26791 0.95863 -1.03754 -3.12714 1.09534 -1.15074 2.01141 -1.11156 3.10253 1.01601 0.24299 -1.82764 2.36165 -2.74538 1.46718 -0.62672 -0.12869 2.94103 2.84750 -0.36596 2.69579 -0.44428 -0.25641 2.88671 0.21638 -1.89406 2.33744 -0.05900 -3.12943 -0.27506 1.79384 -2.36508 1.78284 -2.43144 -0.30717 -2.34289 -0.27399 1.85028 1.33055 -0.73933 -2.84966 -1.88896 2.32434 0.21401 2.27483 -0.78623 -0.86820 2.35393 -3.09094 0.01175 -0.02928 3.07341 3.10036 -0.02363 0.03817 -3.08581 -3.08319 -0.02354 0.09585 -3.12769 3.08865 0.00567 -0.07036 3.12984 0.02246 -3.13955 3.10395 -0.05806 -0.04098 3.12061 -3.09507 0.06653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.004019 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.772904e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 16 18 18 18 19 19 19 20 20 20 10 15 18 16 19 17 20 7 9 10 8 9 8 21 22 23 24 12 11 13 14 25 26 27 16 28 15 29 17 17 30 31 32 33 34 35 36 37 38 1.7168 1.4144 1.4828 1.4051 1.4812 1.4124 1.4862 1.5084 1.451 1.3881 1.4969 1.3123 1.5565 1.1027 1.101 1.1065 1.1023 1.5011 1.4976 1.4188 1.4173 1.1018 1.1035 1.1012 1.4123 1.0942 1.4063 1.0933 1.4262 1.4246 1.106 1.1005 1.105 1.102 1.1004 1.1069 1.1054 1.1005 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 16 17 7 7 9 8 5 5 5 8 8 21 6 6 6 7 7 23 5 5 6 1 1 5 10 10 13 9 9 9 25 25 26 11 11 16 11 11 15 2 2 14 3 3 13 4 4 15 2 2 2 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 9 10 10 9 8 21 22 21 22 22 7 23 24 23 24 24 6 12 12 5 11 11 13 14 14 25 26 27 26 27 27 16 28 28 15 29 29 14 17 17 13 17 17 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.6511 117.2167 114.2474 106.9406 123.2196 129.1445 108.5255 101.8671 110.5215 109.9882 111.5388 114.129 108.6535 106.1437 108.6216 109.5889 112.2659 112.3358 107.814 113.9389 123.3938 122.5344 124.9329 119.2559 115.8112 120.6305 119.985 119.2257 111.2974 111.3716 107.7459 106.4387 109.8469 110.1542 120.8812 121.4695 117.6134 120.186 120.4392 119.3672 118.2641 120.797 120.8528 116.7181 123.2246 119.8788 121.5782 119.5646 118.8468 109.9543 105.3282 110.9547 109.9341 110.0444 110.5316 110.856 104.9228 109.9646 110.8522 110.2771 109.846 109.8264 105.3411 110.4306 110.107 110.3339 110.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 18 18 15 15 15 19 19 16 16 16 20 20 17 17 17 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 9 8 8 5 5 5 21 21 21 22 22 22 5 5 5 6 6 6 1 1 5 5 10 10 14 14 10 10 13 13 11 11 28 28 11 11 29 29 2 2 14 14 3 3 13 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 15 15 18 18 18 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 14 17 30 31 32 13 17 33 34 35 15 16 36 37 38 8 21 22 8 21 22 6 12 6 12 1 11 1 11 7 23 24 5 12 6 23 24 6 23 24 6 23 24 25 26 27 25 26 27 13 14 13 14 16 28 16 28 15 29 15 29 3 17 3 17 2 17 2 17 4 16 4 16 4 15 4 116.1775 -67.1695 -62.6118 178.9892 59.3601 -129.9504 54.9202 -59.4388 -179.1577 62.7677 -65.8672 115.316 -63.6822 177.7727 58.221 13.9339 -104.7008 135.3285 -157.2923 84.073 -35.8977 -7.3901 168.5107 163.1397 -20.9595 154.4418 -25.4661 -14.7137 165.3784 12.3926 -108.5239 133.9229 -3.3672 -179.3077 -15.7639 102.7731 -135.5175 102.1436 -139.3195 -17.6101 -134.2442 -15.7072 106.0022 76.2377 -42.3635 -163.2746 -108.207 133.1918 12.2808 130.3555 -45.0298 -49.7311 134.8836 -177.0941 0.6771 -1.6741 176.0971 177.6322 -1.3615 2.1821 -176.8117 -176.6485 -1.3471 5.4968 -179.2018 176.9763 0.3253 -4.0191 179.3298 1.2873 -179.8877 177.8533 -3.3217 -2.3633 178.7875 -177.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:12,18,19,20,8,7,14,13,9,11,15,16,17,10,6,5,2,3,4,1/E:(2,3)(7,8)(11,12)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1/rA:38S1OOONN2CCC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s1s5;s10;s9;s11;s11;s2s14;s3s13;s4s15s16;s2;s3;s4;s7;s7;s8;s8;s12;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.850958 0.000000 5.857258 4.788951 0.000000 6.695294 2.769588 2.768977 0.000000 2.643296 5.501223 5.500627 6.309379 0.000000 4.434455 7.488001 7.230187 8.244898 2.277973 0.000000 3.937133 5.145030 5.674092 6.098737 1.432666 2.406559 0.000000 4.886330 6.589194 6.834517 7.465603 2.317809 1.481946 1.517915 0.000000 3.173675 6.877565 6.493355 7.592456 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1.07095 0.23520 0.46231 0.25287 1.15914 0.83097 0.83768 0.61885 1.01827 1.12492 0.98925 0.09585 0.37495 0.01496 1.15989 0.83018 0.89616 0.76385 1.07335 0.90687 0.90827 0.27963 0.26384 -0.02967 1.17420 0.81415 0.73615 0.60312 0.94810 0.96886 0.77397 0.10876 0.22822 0.02635 1.17425 0.81415 0.73426 0.64496 0.82169 0.95061 0.90384 0.10892 0.24276 0.12864 1.17445 0.81411 0.78912 0.21702 0.82167 0.78586 0.94817 0.08665 0.16187 -0.01595 1.17442 0.81390 0.75740 0.67783 0.91701 0.75429 0.89014 0.19929 0.28832 0.08965 1.17425 0.81383 0.75493 0.34376 0.90110 0.93186 0.81962 -0.22368 -0.29284 0.15176 1.17414 0.81430 0.72713 0.68678 0.92567 0.94319 0.88943 0.21835 0.22482 0.14241 1.17429 0.81389 0.74743 0.56675 0.91571 0.93093 0.81288 0.18811 0.20029 0.22630 1.17428 0.81391 0.74682 0.55475 0.91338 0.93689 0.81228 0.13444 0.23338 0.22536 1.17431 0.81382 0.76733 0.28934 0.91115 0.84782 0.82763 -0.04477 -0.03918 0.17489 1.17432 0.81384 0.76905 0.28604 0.92601 0.80989 0.84718 -0.05714 -0.04213 0.15729 1.17429 0.81382 0.76476 0.31230 0.77908 0.95055 0.86815 0.00565 0.13178 0.21447 1.17430 0.81432 0.74804 0.67618 0.92191 0.88716 0.85154 0.17197 0.14962 0.14221 1.17431 0.81430 0.74880 0.67439 0.97461 0.86889 0.81538 0.18851 0.14994 0.12509 1.17430 0.81432 0.74975 0.66916 0.95207 0.98250 0.72615 0.18229 0.20751 0.07214 0.51731 0.22634 0.51954 0.22828 0.51686 0.24166 0.51817 0.24395 0.50573 0.22678 0.50950 0.24396 0.51033 0.23942 0.51411 0.20888 0.51536 0.20968 0.51844 0.25470 0.51724 0.25045 0.51694 0.24461 0.51938 0.26677 0.51660 0.24221 0.52011 0.25768 0.51736 0.27445 0.51846 0.24738 0.51733 0.23646 -2.6137 -0.1084 -4.3297 5.0586 -135.7174 -113.7234 -129.3016 3.6944 7.0816 -2.7353 -9.4699 12.5241 -3.0541 3.6944 7.0816 -2.7353 -161.3587 24.8234 -74.4434 -43.5807 -28.1087 -10.4307 -23.5839 11.3059 -18.4889 38.6505 -6524.6387 -1488.2908 -1289.9245 64.4926 204.6820 31.7145 22.8965 -195.4921 72.6735 -1205.4989 -1225.5725 -508.8919 14.2312 -49.3217 9.1099 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 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:12,18,19,20,8,7,14,13,9,11,15,16,17,10,6,5,2,3,4,1/E:(2,3)(7,8)(11,12)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1/rA:38S1OOONN2CCC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s1s5;s10;s9;s11;s11;s2s14;s3s13;s4s15s16;s2;s3;s4;s7;s7;s8;s8;s12;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.419421 0.000000 6.266028 4.956876 0.000000 6.750894 2.890175 2.892256 0.000000 2.757362 5.990858 5.229743 6.498858 0.000000 4.546565 8.175991 6.987367 8.579519 2.317934 0.000000 4.123314 6.095003 4.927322 6.275959 1.508407 2.441131 0.000000 4.980691 7.536797 6.331998 7.797069 2.379842 1.496905 1.556510 0.000000 3.314905 7.386701 6.445805 7.923091 1.451035 1.312269 2.378299 2.282767 0.000000 1.716756 4.944877 4.930917 5.759605 1.388068 3.639644 2.548758 3.692530 2.564214 0.000000 2.775444 3.725274 3.714055 4.262300 2.445366 4.738550 2.924888 4.399918 3.841748 1.497614 0.000000 3.220722 8.113411 7.277887 8.766403 2.599335 2.468646 3.818117 3.734075 1.501115 3.186583 4.596619 0.000000 3.932201 4.231246 2.398573 3.741023 3.009912 5.081660 3.118653 4.631680 4.330151 2.533961 1.418784 5.137925 0.000000 3.228460 2.421178 4.238418 3.760876 3.623684 5.873295 3.995931 5.434315 4.996539 2.524485 1.417260 5.700156 2.446450 0.000000 4.566735 1.414377 3.766632 2.477662 4.808350 7.032185 4.921090 6.427526 6.232235 3.816386 2.447610 6.990520 2.817585 1.406347 0.000000 5.097120 3.757373 1.405062 2.451508 4.375907 6.396152 4.253245 5.777154 5.721453 3.833870 2.462609 6.547317 1.412303 2.835977 2.454434 0.000000 5.377303 2.469880 2.489409 1.412397 5.125347 7.266052 5.030050 6.576673 6.551754 4.347457 2.850395 7.374251 2.455332 2.463591 1.426248 1.424595 0.000000 6.153218 1.482802 5.460885 3.120555 7.079722 9.345296 7.332561 8.815456 8.447471 5.913849 4.699621 9.008872 5.061569 3.479494 2.438986 4.416551 3.109742 0.000000 7.182186 5.424972 1.481207 2.971885 6.511733 8.331540 6.357199 7.768329 7.700240 6.056329 4.808374 8.375944 3.584011 5.139885 4.436945 2.464115 3.089998 5.542082 0.000000 7.569541 3.097608 3.890701 1.486181 7.124383 9.071693 6.664796 8.099211 8.563954 6.501652 5.040628 9.562826 4.670697 4.389238 3.104347 3.498102 2.434684 3.564801 4.149657 0.000000 4.709759 6.208091 4.133449 5.875728 2.158070 3.064737 1.102652 2.213316 3.015405 3.036179 3.052327 4.340132 2.721230 4.232485 4.930646 3.727167 4.723607 7.363911 5.571117 6.337130 0.000000 4.269744 5.376318 4.918815 5.781818 2.150077 3.311060 1.100987 2.244101 3.219437 2.733045 2.775224 4.620783 3.167659 3.503872 4.341455 4.090855 4.586819 6.714306 6.355496 5.982335 1.790139 0.000000 5.319831 7.674251 7.062927 8.213814 3.020187 2.126680 2.225339 1.106474 2.935419 4.176686 4.885899 4.318637 5.317430 5.704729 6.712318 6.399995 7.016644 9.029808 8.520971 8.357435 3.059498 2.441695 0.000000 5.959056 8.225247 6.443284 8.154307 3.254297 2.135945 2.223045 1.102318 3.103790 4.579704 5.123143 4.465760 5.084522 6.212351 7.071866 6.116161 7.028344 9.498776 7.877928 8.417134 2.400754 2.914985 1.784843 0.000000 2.831717 8.036118 7.862839 9.039905 3.036343 3.127956 4.353550 4.312377 2.160717 3.306949 4.793911 1.101782 5.589024 5.685637 7.048332 6.978435 7.629791 8.906359 8.936156 9.805420 5.037413 4.965830 4.676085 5.183868 0.000000 3.070892 7.913464 6.805152 8.389527 2.825616 3.262369 4.144420 4.373194 2.162943 3.110756 4.375280 1.103491 4.768671 5.528166 6.740227 6.137749 7.025334 8.668167 7.769843 9.327642 4.453325 4.965784 5.098195 5.028751 1.766278 0.000000 4.307466 9.174762 8.050111 9.720464 3.456406 2.553578 4.441096 4.009952 2.115113 4.233026 5.608069 1.101213 6.031790 6.756485 8.028326 7.435341 8.343923 10.090047 9.157764 10.501743 4.904203 5.330857 4.587641 4.564914 1.802899 1.807688 0.000000 4.217685 5.324811 2.569304 4.599952 2.853489 4.623342 2.951703 4.300581 3.944828 2.775931 2.198013 4.714564 1.094243 3.449253 3.910744 2.150480 3.431276 6.114064 3.761258 5.545933 2.317954 3.354823 5.159693 4.608581 5.353629 4.284473 5.485100 0.000000 2.949969 2.629742 5.331436 4.638357 3.907141 6.051488 4.438093 5.718109 5.144238 2.742753 2.184920 5.736769 3.442138 1.093279 2.163584 3.928693 3.448178 3.657051 6.201447 5.127137 4.898429 3.887943 5.831056 6.614222 5.514698 5.670901 6.811652 4.364132 0.000000 5.624829 2.131065 5.723736 3.791993 6.925653 9.224078 7.402419 8.868676 8.215341 5.651129 4.592428 8.600842 5.067260 3.440461 2.739921 4.623970 3.520367 1.106045 5.767014 4.501530 7.479330 6.895544 9.130522 9.613683 8.435403 8.190782 9.692969 6.067473 3.495891 0.000000 6.923136 2.066980 6.452382 3.913229 7.929438 10.153664 8.141973 9.581202 9.286806 6.771048 5.618671 9.864374 6.069742 4.306388 3.330725 5.426764 4.065519 1.100455 6.519501 4.020505 8.241061 7.435105 9.697461 10.288017 9.689034 9.583334 10.951833 7.140415 4.295815 1.806734 0.000000 6.750339 2.142787 4.963299 2.454192 7.439115 9.705795 7.598849 9.127702 8.834694 6.341954 5.001448 9.428572 5.053549 3.975287 2.730511 4.148619 2.857494 1.104955 4.812563 3.054630 7.469336 7.037143 9.432319 9.712307 9.439558 9.012568 10.485781 6.049759 4.399855 1.811637 1.812417 0.000000 7.570719 4.950752 2.137911 2.263386 7.090412 9.021216 6.907043 8.373959 8.371264 6.512335 5.137299 9.086323 4.089308 5.170398 4.206246 2.764832 2.852748 4.919525 1.102008 3.399088 6.208609 6.740883 9.030690 8.540026 9.558867 8.517828 9.930088 4.503930 6.185963 5.278313 5.811393 4.064410 0.000000 8.056515 6.443841 2.060202 3.848632 7.134130 8.758031 6.853308 8.163029 8.237907 6.844489 5.673708 8.942165 4.351183 6.122079 5.454085 3.338186 4.072896 6.587719 1.100438 4.830460 5.952321 6.927203 8.961891 8.128614 9.596117 8.336575 9.636705 4.319837 7.200729 6.851925 7.533643 5.813710 1.813483 0.000000 6.849991 5.619883 2.130457 3.528830 6.487539 8.364983 6.581010 7.991760 7.604391 5.920991 4.786934 8.090290 3.643615 5.170210 4.607197 2.777185 3.441451 5.579010 1.106910 4.885364 5.849975 6.681777 8.796458 8.175403 8.622545 7.370306 8.880126 3.752226 6.179701 5.593171 6.609120 4.896262 1.812500 1.806454 0.000000 7.687701 3.769578 3.679797 2.131890 6.843849 8.609427 6.170963 7.522242 8.246613 6.429499 5.028084 9.363976 4.542877 4.597987 3.515985 3.452657 2.740701 4.501018 4.200790 1.105372 5.779725 5.485873 7.769916 7.732620 9.686793 9.201730 10.238753 5.304991 5.393559 5.388766 4.987186 4.080929 3.640475 4.723097 5.080184 0.000000 8.569410 3.886637 4.500735 2.070075 8.181273 10.127029 7.717660 9.147338 9.617488 7.542268 6.063908 10.593071 5.611220 5.401852 4.059922 4.338420 3.327652 4.017054 4.443567 1.100487 7.330838 7.058474 9.421491 9.418217 10.849091 10.311365 11.529626 6.437808 6.119656 4.987293 4.328463 3.308883 3.518206 5.005225 5.202715 1.808117 0.000000 7.316403 2.410400 4.655131 2.138465 7.097283 9.075732 6.706407 8.115795 8.541702 6.388700 4.993380 9.528554 4.936906 4.088461 2.831529 3.968446 2.708460 3.030984 5.031912 1.104001 6.558419 5.907886 8.252316 8.545628 9.653921 9.365059 10.505185 5.916312 4.626841 4.055032 3.293232 2.823926 4.318459 5.806696 5.651022 1.813498 1.813428 0.000000 0.5139118 0.1720317 0.1504361 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11186 LenP2D= 35130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1275.92642212335 -1276.01886721076 -0.092445087406 -1276.08192423738 -0.063057026624 -1273.87576578559 2.206158451793 -1275.97116197608 -2.095396190491 -1276.19002685066 -0.218864874578 -1276.19933240366 -0.009305553002 -1276.20375484701 -0.004422443353 -1276.20484068684 -0.001085839832 -1276.20486187699 -0.000021190145 -1276.20486879257 -0.000006915577 -1276.20486959936 -0.000000806792 -1276.20487012428 -0.000000524920 -1276.20487139315 -0.000001268872 -1276.20487153953 -0.000000146383 -1276.20487155373 -0.000000014194 -1276.20487155405 -0.000000000326 -1276.20487155410 -0.000000000054 -1276.20487155407 0.000000000037 -1276.20487155 19 1.272828896797e+03 -6.463406102366e+03 2.180640481458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02831502e+00 -4.26447704e-02 -1.70342048e+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 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 7 7 6 6 6 6 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 1 1 -0.011054330 -0.010576732 0.027054716 -0.010410550 -0.012763096 -0.035168526 -0.015896291 0.017123641 0.027591795 -0.019191212 0.016947454 0.018969609 -0.012126910 0.002745590 0.003583949 0.007903692 0.004617927 -0.014490272 -0.027890552 -0.004481345 -0.027810838 0.009977341 0.001341514 -0.017507997 0.037318090 0.003622179 0.036327120 0.003648007 -0.001527032 0.006669124 0.025610177 -0.010621640 0.007788506 0.021864171 0.013658716 -0.011041272 -0.000715383 0.015014894 0.003602887 -0.006860276 -0.013669842 -0.005528141 0.021008136 -0.000441402 0.011187356 0.012004096 -0.002331065 -0.000433010 -0.001601519 -0.004410235 -0.003659483 -0.009886944 -0.009703657 0.011784414 -0.001905758 0.009614992 -0.010076976 -0.014675826 -0.003963832 -0.018471504 -0.007148778 0.000355665 -0.001723678 -0.004335248 -0.004619330 -0.001417633 0.003977313 -0.002817416 -0.004928812 0.002547321 0.004091371 -0.005430709 -0.005532505 -0.002190584 0.007928705 -0.005082214 -0.004019509 0.008254471 0.004265776 0.003118195 -0.005947353 0.001401636 0.004227579 0.002435427 0.000788671 -0.005337115 -0.000176656 0.004727276 -0.003743734 0.007289295 -0.001631619 -0.002940963 -0.004848190 -0.004764819 0.003756995 0.006815988 0.008800102 0.002312537 -0.005316793 -0.002638229 0.003009986 0.003822940 -0.003621608 -0.001988679 -0.009027572 0.005697189 -0.001923099 -0.004774119 -0.004912714 0.005908628 0.000976611 0.000344290 -0.007397553 -0.004303381 0.037318090 0.011531202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1276.25255482643 -1276.25256605497 -0.000011228538 -1276.25256577359 0.000000281375 -1276.25256615964 -0.000000386048 -1276.25256616935 -0.000000009712 -1276.25256617735 -0.000000007995 -1276.25256617833 -0.000000000983 -1276.25256617841 -0.000000000076 -1276.25256617840 0.000000000005 -1276.25256618 9 1.271037887015e+03 -6.378762206976e+03 2.139742197322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.039304 -18.796237 -18.787924 -18.787886 -14.062977 -13.995786 -9.990436 -9.982591 -9.974102 -9.972859 -9.970964 -9.951282 -9.950332 -9.945901 -9.941605 -9.935144 -9.933601 -9.916637 -9.913211 -9.893743 -7.641224 -5.664476 -5.658996 -5.651122 -0.978758 -0.960623 -0.950352 -0.927092 -0.833994 -0.786658 -0.723496 -0.712053 -0.695852 -0.673738 -0.649190 -0.641564 -0.626353 -0.621301 -0.587413 -0.577589 -0.549957 -0.538927 -0.485405 -0.478969 -0.468918 -0.463644 -0.453356 -0.434409 -0.429770 -0.424107 -0.409570 -0.408953 -0.403893 -0.397214 -0.390620 -0.389299 -0.381678 -0.378845 -0.370651 -0.360005 -0.354018 -0.349425 -0.346131 -0.340036 -0.323004 -0.318160 -0.311114 -0.305659 -0.289983 -0.266592 -0.257580 -0.245237 -0.229392 -0.223733 -0.211427 -0.203972 -0.197524 -0.173703 -0.096362 -0.043192 -0.041854 -0.011311 0.013858 0.045186 0.049710 0.052094 0.071143 0.073046 0.093113 0.097428 0.104666 0.115076 0.119849 0.121055 0.124934 0.126604 0.136927 0.141466 0.148120 0.150227 0.155307 0.160966 0.164682 0.167622 0.175368 0.176924 0.179029 0.180145 0.186360 0.190581 0.198041 0.199671 0.211675 0.215451 0.219163 0.227699 0.231801 0.237751 0.246153 0.249078 0.256979 0.260180 0.268883 0.273872 0.280939 0.284213 0.290998 0.295559 0.298705 0.307228 0.308758 0.315002 0.322279 0.335897 0.342082 0.351764 0.360646 0.367134 0.377593 0.378550 0.384157 0.391053 0.398815 0.409497 0.419869 0.431148 0.441149 0.448295 0.458749 0.466311 0.476513 0.485218 0.492060 0.504288 0.514831 0.534895 0.546202 0.565941 0.567447 0.574268 0.580845 0.597052 0.603333 0.623652 0.641698 0.645462 0.659925 0.670729 0.701126 0.722232 0.742127 0.747773 0.772557 0.790396 0.807792 0.812965 0.820356 0.853342 0.860659 0.872242 0.874823 0.886706 0.902478 0.920828 0.922280 0.929571 0.937389 0.956090 0.968905 0.999835 1.012663 1.023221 1.034720 1.052314 1.060456 1.071420 1.083168 1.085198 1.101074 1.107060 1.118921 1.124844 1.128458 1.137384 1.142046 1.161590 1.168149 1.173186 1.184228 1.200577 1.208595 1.271264 1.301596 1.308100 1.392849 1.406469 1.488563 1.703550 1.740190 1.769308 5.147425 5.202221 5.245405 7.490794 22.285548 22.421902 22.505219 22.510907 22.518722 22.526468 22.529941 22.574962 22.601725 22.611133 22.632104 22.656933 22.703737 22.783289 31.480130 31.526564 41.533478 41.551651 41.568549 191.739807 121.095967 29.117501 29.117492 29.117313 22.045641 22.046852 15.957393 15.956942 15.955668 15.954920 15.955331 15.957630 15.958485 15.958515 15.958445 15.956917 15.954128 15.953034 15.952985 15.955240 18.391397 17.450733 17.461397 17.470469 2.411397 2.535247 2.649999 1.792389 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22735 0.97785 1.00830 1.06805 0.88807 1.80996 1.79264 1.79314 0.20952 0.21316 0.21276 0.84173 0.60563 0.61735 0.91126 0.57537 0.49927 1.13234 0.85941 0.94054 0.91871 1.09665 1.15477 1.17338 0.26706 0.37030 0.39410 1.13232 0.85942 0.94220 0.90655 1.16741 1.03631 1.22469 0.32972 0.25772 0.43311 1.13232 0.85943 0.93755 0.92172 1.04532 1.30339 1.07961 0.28028 0.44402 0.30402 1.15929 0.83095 0.83008 0.71500 0.97644 1.10964 0.96817 0.13420 0.34080 0.11019 1.15991 0.83018 0.89620 0.77362 1.10355 0.87996 0.88961 0.31499 0.26905 -0.03973 1.17434 0.81419 0.73734 0.63244 0.92771 0.95738 0.74365 0.10314 0.21873 0.05125 1.17432 0.81417 0.73447 0.66377 0.80901 0.96048 0.87294 0.09823 0.25085 0.11977 1.17457 0.81410 0.79187 0.25781 0.79345 0.77034 0.93769 0.07244 0.18481 -0.04897 1.17453 0.81394 0.75626 0.68281 0.88276 0.78495 0.84891 0.18407 0.20658 0.12349 1.17435 0.81391 0.75316 0.40949 0.88960 0.91842 0.79664 -0.19508 -0.31267 0.19500 1.17417 0.81433 0.72794 0.69280 0.92872 0.94916 0.86686 0.21219 0.22142 0.13261 1.17433 0.81394 0.74619 0.58086 0.91028 0.92842 0.79347 0.20724 0.13473 0.24261 1.17435 0.81393 0.74867 0.59214 0.89728 0.94965 0.77827 0.14305 0.22265 0.21192 1.17442 0.81388 0.76474 0.34716 0.88621 0.82177 0.83270 -0.07136 -0.05392 0.20037 1.17443 0.81388 0.76593 0.35387 0.93581 0.78162 0.82057 -0.07358 -0.00611 0.18901 1.17437 0.81389 0.75842 0.37413 0.76754 0.93172 0.85067 -0.00747 0.07793 0.22182 1.17438 0.81431 0.74690 0.69655 0.81206 0.98104 0.83223 0.12973 0.20036 0.13869 1.17438 0.81431 0.74829 0.69417 0.80694 0.92564 0.89391 0.12079 0.17815 0.16746 1.17438 0.81430 0.74728 0.69891 0.94388 0.94589 0.73333 0.19722 0.18057 0.08915 0.51540 0.23030 0.51288 0.23040 0.51147 0.25008 0.51338 0.24744 0.50061 0.23225 0.50431 0.25475 0.50634 0.24689 0.51155 0.21134 0.50677 0.20438 0.51225 0.25811 0.51385 0.25438 0.51009 0.24206 0.50799 0.22892 0.51400 0.25562 0.51264 0.26994 0.51236 0.25701 0.51403 0.25617 0.50883 0.23112 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 32 33 34 35 36 37 38 S O O O N N C C C C 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 H H 0.007549 -0.307262 -0.289449 -0.307659 -0.174752 -0.077343 -0.360166 -0.498020 0.251890 -0.458283 0.557168 -0.720206 -0.532052 -0.531907 0.284033 0.244589 0.036980 -0.526240 -0.524028 -0.524907 0.254302 0.256720 0.238442 0.239175 0.267139 0.240933 0.246766 0.277109 0.288844 0.229634 0.231773 0.247845 0.263086 0.230383 0.217426 0.230629 0.229805 0.260056 0.00000 -1.77001448e+00 5.93389458e-01 -7.98057440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4989 1.5082 -2.0285 5.1604 -122.4509 -126.1344 -121.1984 2.7597 -1.8287 4.1236 0.8104 -2.8732 2.0628 2.7597 -1.8287 4.1236 -254.4958 70.2960 -15.8138 -50.2639 3.0643 15.8721 -29.4729 22.8264 15.6115 12.1475 -7302.6525 -1628.1527 -1140.2700 26.4124 90.2164 -22.2165 218.7408 -217.2232 230.5116 -1353.1848 -1227.3714 -481.2031 80.9681 -125.4684 36.8337 0 -1276.2525662 6.355E-9 1.682E-5 0.6024834,-2.136142,1.5336586,2.0517491,-1.3595957,3.0657928 C01 [X(C14H18N2O3S1)] -1.7700145 0.5933895 -0.7980574 @ -0.000014656 0.000021102 -0.000016414 -0.000006992 0.000007917 0.000044694 0.000015474 0.000036794 -0.000018992 -0.000021095 0.000002117 -0.000004011 0.000016866 0.000026519 0.000009651 0.000001223 0.000021346 -0.000003798 -0.000022413 0.000015825 0.000000453 0.000012532 -0.000015042 0.000006896 -0.000001546 -0.000029110 -0.000030693 0.000018519 -0.000030708 0.000027158 -0.000039168 -0.000019869 -0.000007906 0.000010770 0.000009013 -0.000015672 -0.000010719 0.000041433 0.000000494 0.000024162 -0.000001118 -0.000005092 -0.000023848 0.000010549 -0.000009294 0.000031048 -0.000069857 0.000012801 -0.000000399 -0.000016752 -0.000008750 0.000025654 -0.000000858 -0.000034618 -0.000044066 -0.000030052 -0.000002246 0.000005673 0.000019943 0.000037807 -0.000004170 -0.000005250 0.000001180 0.000004862 -0.000003130 0.000000813 0.000000581 0.000004648 -0.000000612 0.000002182 0.000003493 0.000003903 -0.000005492 0.000003828 -0.000002766 -0.000001977 0.000005763 0.000001064 -0.000001902 0.000005021 -0.000004032 0.000008399 -0.000009347 0.000000557 0.000004023 0.000002395 0.000004028 -0.000001183 -0.000001198 0.000004623 0.000000067 -0.000003187 0.000004954 -0.000000025 -0.000005396 0.000004356 0.000014546 0.000017542 0.000010070 -0.000007701 0.000008585 0.000000025 0.000001909 -0.000001812 0.000000866 -0.000001157 -0.000003821 -0.000009097 0.000002834 -0.000005554 -0.000000469 0.000007183 -0.000011774 -0.000001930 276.22639999999984 AuxInfo=1/0/N:12,18,19,20,8,7,14,13,9,11,15,16,17,10,6,5,2,3,4,1/E:(2,3)(7,8)(11,12)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1/rA:38S1OOONN2CCC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s1s5;s10;s9;s11;s11;s2s14;s3s13;s4s15s16;s2;s3;s4;s7;s7;s8;s8;s12;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000051155 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:12,18,19,20,8,7,14,13,9,11,15,16,17,10,6,5,2,3,4,1/E:(2,3)(7,8)(11,12)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1/rA:38S1OOONN2CCC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s1s5;s10;s9;s11;s11;s2s14;s3s13;s4s15s16;s2;s3;s4;s7;s7;s8;s8;s12;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7784.inp" -scrdir="/scratch/" chk=000051155-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 000051155 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 32 16 16 16 14 14 12 12 12 12 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000245 0.000060 0.067708 0.018777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.7295426992 244 564 244 78 78 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 38 38 38 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 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:12,18,19,20,8,7,14,13,9,11,15,16,17,10,6,5,2,3,4,1/E:(2,3)(7,8)(11,12)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1/rA:38S1OOONN2CCC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s1s5;s10;s9;s11;s11;s2s14;s3s13;s4s15s16;s2;s3;s4;s7;s7;s8;s8;s12;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.419420 0.000000 6.266029 4.956875 0.000000 6.750894 2.890175 2.892255 0.000000 2.757361 5.990857 5.229743 6.498858 0.000000 4.546565 8.175991 6.987368 8.579519 2.317934 0.000000 4.123314 6.095003 4.927322 6.275959 1.508407 2.441131 0.000000 4.980691 7.536797 6.331998 7.797068 2.379842 1.496905 1.556510 0.000000 3.314905 7.386701 6.445805 7.923091 1.451035 1.312269 2.378299 2.282767 0.000000 1.716757 4.944877 4.930917 5.759605 1.388067 3.639643 2.548757 3.692529 2.564214 0.000000 2.775444 3.725273 3.714055 4.262299 2.445366 4.738551 2.924888 4.399917 3.841749 1.497614 0.000000 3.220723 8.113411 7.277887 8.766402 2.599334 2.468646 3.818116 3.734075 1.501115 3.186582 4.596619 0.000000 3.932202 4.231245 2.398573 3.741022 3.009912 5.081660 3.118653 4.631680 4.330152 2.533961 1.418785 5.137926 0.000000 3.228459 2.421177 4.238419 3.760876 3.623684 5.873295 3.995931 5.434315 4.996539 2.524485 1.417261 5.700155 2.446451 0.000000 4.566735 1.414377 3.766632 2.477662 4.808350 7.032185 4.921090 6.427525 6.232236 3.816386 2.447610 6.990520 2.817586 1.406347 0.000000 5.097120 3.757373 1.405061 2.451507 4.375907 6.396153 4.253245 5.777153 5.721454 3.833870 2.462608 6.547317 1.412302 2.835977 2.454434 0.000000 5.377303 2.469879 2.489409 1.412397 5.125347 7.266052 5.030050 6.576672 6.551755 4.347457 2.850395 7.374251 2.455332 2.463591 1.426249 1.424595 0.000000 6.153219 1.482803 5.460885 3.120555 7.079722 9.345297 7.332561 8.815455 8.447472 5.913850 4.699621 9.008872 5.061569 3.479495 2.438986 4.416551 3.109742 0.000000 7.182186 5.424972 1.481207 2.971884 6.511733 8.331540 6.357198 7.768328 7.700240 6.056329 4.808374 8.375944 3.584011 5.139886 4.436945 2.464115 3.089998 5.542083 0.000000 7.569541 3.097608 3.890701 1.486182 7.124383 9.071694 6.664796 8.099210 8.563954 6.501651 5.040627 9.562826 4.670696 4.389239 3.104348 3.498102 2.434684 3.564801 4.149657 0.000000 4.709759 6.208090 4.133448 5.875727 2.158070 3.064738 1.102652 2.213316 3.015406 3.036178 3.052326 4.340132 2.721230 4.232485 4.930646 3.727166 4.723607 7.363911 5.571116 6.337130 0.000000 4.269745 5.376318 4.918815 5.781818 2.150078 3.311060 1.100987 2.244100 3.219438 2.733045 2.775225 4.620783 3.167659 3.503873 4.341455 4.090855 4.586820 6.714307 6.355496 5.982335 1.790139 0.000000 5.319832 7.674251 7.062927 8.213814 3.020188 2.126681 2.225340 1.106474 2.935419 4.176686 4.885899 4.318637 5.317431 5.704730 6.712318 6.399995 7.016644 9.029808 8.520971 8.357435 3.059499 2.441695 0.000000 5.959056 8.225247 6.443283 8.154307 3.254297 2.135946 2.223045 1.102319 3.103790 4.579703 5.123143 4.465760 5.084522 6.212351 7.071865 6.116161 7.028344 9.498776 7.877928 8.417133 2.400754 2.914984 1.784843 0.000000 2.831717 8.036117 7.862839 9.039905 3.036342 3.127956 4.353549 4.312377 2.160717 3.306949 4.793911 1.101783 5.589025 5.685637 7.048332 6.978435 7.629791 8.906359 8.936156 9.805419 5.037413 4.965830 4.676084 5.183868 0.000000 3.070892 7.913463 6.805151 8.389526 2.825615 3.262369 4.144419 4.373194 2.162943 3.110755 4.375280 1.103492 4.768671 5.528166 6.740226 6.137748 7.025333 8.668168 7.769842 9.327642 4.453325 4.965784 5.098195 5.028751 1.766279 0.000000 4.307467 9.174762 8.050111 9.720464 3.456406 2.553577 4.441096 4.009952 2.115113 4.233026 5.608070 1.101214 6.031790 6.756486 8.028326 7.435341 8.343923 10.090048 9.157764 10.501743 4.904203 5.330857 4.587641 4.564913 1.802900 1.807689 0.000000 4.217685 5.324811 2.569304 4.599952 2.853489 4.623342 2.951702 4.300580 3.944828 2.775931 2.198012 4.714563 1.094242 3.449254 3.910744 2.150480 3.431276 6.114065 3.761258 5.545933 2.317953 3.354822 5.159693 4.608580 5.353628 4.284472 5.485099 0.000000 2.949969 2.629741 5.331436 4.638356 3.907142 6.051488 4.438093 5.718109 5.144239 2.742754 2.184921 5.736770 3.442138 1.093279 2.163583 3.928693 3.448178 3.657051 6.201447 5.127137 4.898429 3.887944 5.831056 6.614222 5.514699 5.670901 6.811653 4.364132 0.000000 5.624829 2.131066 5.723736 3.791993 6.925652 9.224078 7.402419 8.868676 8.215342 5.651129 4.592427 8.600842 5.067260 3.440461 2.739921 4.623970 3.520366 1.106046 5.767014 4.501531 7.479329 6.895544 9.130522 9.613683 8.435403 8.190781 9.692969 6.067473 3.495891 0.000000 6.923136 2.066981 6.452382 3.913229 7.929438 10.153664 8.141973 9.581201 9.286806 6.771048 5.618670 9.864374 6.069742 4.306388 3.330725 5.426764 4.065519 1.100455 6.519501 4.020506 8.241060 7.435105 9.697461 10.288017 9.689034 9.583333 10.951833 7.140415 4.295815 1.806734 0.000000 6.750339 2.142787 4.963299 2.454192 7.439115 9.705796 7.598849 9.127702 8.834694 6.341954 5.001448 9.428572 5.053549 3.975288 2.730511 4.148619 2.857494 1.104956 4.812563 3.054630 7.469335 7.037143 9.432319 9.712307 9.439558 9.012567 10.485781 6.049759 4.399855 1.811638 1.812417 0.000000 7.570719 4.950751 2.137911 2.263386 7.090411 9.021216 6.907043 8.373959 8.371264 6.512335 5.137299 9.086323 4.089307 5.170398 4.206246 2.764832 2.852747 4.919525 1.102009 3.399088 6.208608 6.740883 9.030689 8.540025 9.558866 8.517827 9.930087 4.503930 6.185963 5.278313 5.811392 4.064409 0.000000 8.056515 6.443841 2.060202 3.848632 7.134129 8.758031 6.853307 8.163028 8.237907 6.844488 5.673708 8.942165 4.351182 6.122079 5.454086 3.338186 4.072897 6.587719 1.100438 4.830460 5.952320 6.927203 8.961892 8.128614 9.596117 8.336575 9.636704 4.319838 7.200729 6.851924 7.533643 5.813710 1.813483 0.000000 6.849991 5.619882 2.130456 3.528829 6.487539 8.364983 6.581010 7.991759 7.604391 5.920990 4.786933 8.090290 3.643614 5.170210 4.607197 2.777185 3.441451 5.579010 1.106909 4.885363 5.849974 6.681777 8.796458 8.175402 8.622545 7.370305 8.880126 3.752226 6.179700 5.593171 6.609119 4.896261 1.812500 1.806453 0.000000 7.687701 3.769578 3.679797 2.131891 6.843849 8.609427 6.170963 7.522241 8.246613 6.429499 5.028084 9.363976 4.542876 4.597988 3.515986 3.452657 2.740701 4.501018 4.200790 1.105373 5.779724 5.485873 7.769916 7.732619 9.686793 9.201729 10.238753 5.304991 5.393559 5.388767 4.987187 4.080929 3.640474 4.723097 5.080183 0.000000 8.569411 3.886637 4.500735 2.070076 8.181274 10.127030 7.717660 9.147338 9.617489 7.542268 6.063908 10.593072 5.611220 5.401853 4.059923 4.338421 3.327652 4.017054 4.443568 1.100488 7.330837 7.058474 9.421491 9.418217 10.849091 10.311365 11.529626 6.437809 6.119656 4.987294 4.328463 3.308883 3.518206 5.005225 5.202715 1.808118 0.000000 7.316403 2.410400 4.655131 2.138465 7.097283 9.075732 6.706408 8.115795 8.541702 6.388700 4.993379 9.528554 4.936905 4.088461 2.831529 3.968446 2.708459 3.030983 5.031912 1.104001 6.558419 5.907886 8.252316 8.545628 9.653921 9.365059 10.505186 5.916312 4.626840 4.055032 3.293232 2.823926 4.318458 5.806696 5.651021 1.813499 1.813428 0.000000 C14H18N2O3S 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 0 0 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:12,18,19,20,8,7,14,13,9,11,15,16,17,10,6,5,2,3,4,1/E:(2,3)(7,8)(11,12)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1/rA:38S1OOONN2CCC3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s1s5;s10;s9;s11;s11;s2s14;s3s13;s4s15s16;s2;s3;s4;s7;s7;s8;s8;s12;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5139118 0.1720318 0.1504361 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= 12880 NPrTT= 64734 LenC2= 11186 LenP2D= 35130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1276.00154437349 -1276.08754398340 -0.085999609904 -1276.16547662313 -0.077932639732 -1273.80058618891 2.364890434220 -1275.95145908587 -2.150872896960 -1276.22477694953 -0.273317863660 -1276.24829050636 -0.023513556826 -1276.25172908348 -0.003438577118 -1276.25225238276 -0.000523299287 -1276.25234022759 -0.000087844824 -1276.25234275706 -0.000002529478 -1276.25261365522 -0.000270898160 -1276.25261357219 0.000000083036 -1276.25261416784 -0.000000595656 -1276.25261430397 -0.000000136123 -1276.25261437695 -0.000000072982 -1276.25261438508 -0.000000008130 -1276.25261438547 -0.000000000390 -1276.25261438548 -0.000000000012 -1276.25261438549 -0.000000000007 -1276.25261439 20 1.271037653054e+03 -6.378761719278e+03 2.139741909139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085210. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.24D+02 1.63D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.78D+02 3.38D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.03D+00 8.00D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.64D-04 1.85D-03. 82 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.18D-08 1.63D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 5.42D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.86D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.719 0.286 206.555 -4.476 -12.899 145.596 455.780 0.132 473.743 -5.555 -53.893 266.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3270.600S 2017-05-16T06:40:13.000+02:00 -88.03930 -18.79625 -18.78795 -18.78789 -14.06299 -13.99580 -9.99044 -9.98260 -9.97409 -9.97285 -9.97097 -9.95129 -9.95033 -9.94590 -9.94161 -9.93514 -9.93360 -9.91663 -9.91321 -9.89375 -7.64122 -5.66447 -5.65899 -5.65112 -0.97876 -0.96063 -0.95035 -0.92710 -0.83400 -0.78666 -0.72350 -0.71205 -0.69585 -0.67374 -0.64919 -0.64157 -0.62635 -0.62130 -0.58742 -0.57759 -0.54996 -0.53893 -0.48541 -0.47897 -0.46892 -0.46365 -0.45336 -0.43441 -0.42977 -0.42410 -0.40957 -0.40895 -0.40389 -0.39721 -0.39062 -0.38930 -0.38168 -0.37885 -0.37065 -0.36001 -0.35402 -0.34942 -0.34613 -0.34004 -0.32301 -0.31817 -0.31112 -0.30566 -0.28999 -0.26660 -0.25758 -0.24524 -0.22940 -0.22374 -0.21143 -0.20397 -0.19752 -0.17371 -0.09637 -0.04320 -0.04185 -0.01132 0.01385 0.04518 0.04971 0.05210 0.07114 0.07304 0.09312 0.09742 0.10467 0.11505 0.11985 0.12105 0.12494 0.12660 0.13692 0.14145 0.14811 0.15020 0.15531 0.16093 0.16467 0.16762 0.17535 0.17690 0.17902 0.18015 0.18636 0.19057 0.19803 0.19967 0.21167 0.21544 0.21915 0.22765 0.23181 0.23773 0.24614 0.24909 0.25698 0.26017 0.26887 0.27385 0.28095 0.28419 0.29099 0.29555 0.29867 0.30724 0.30873 0.31500 0.32230 0.33591 0.34205 0.35174 0.36063 0.36717 0.37761 0.37854 0.38420 0.39105 0.39881 0.40953 0.41992 0.43116 0.44119 0.44830 0.45877 0.46634 0.47654 0.48521 0.49207 0.50428 0.51478 0.53489 0.54618 0.56595 0.56748 0.57426 0.58090 0.59705 0.60332 0.62364 0.64171 0.64545 0.65995 0.67072 0.70110 0.72220 0.74210 0.74777 0.77260 0.79037 0.80777 0.81297 0.82036 0.85333 0.86064 0.87225 0.87481 0.88671 0.90248 0.92082 0.92227 0.92960 0.93740 0.95609 0.96890 0.99985 1.01265 1.02321 1.03471 1.05231 1.06043 1.07142 1.08317 1.08518 1.10106 1.10706 1.11893 1.12484 1.12844 1.13739 1.14202 1.16156 1.16810 1.17316 1.18423 1.20058 1.20858 1.27126 1.30158 1.30808 1.39284 1.40647 1.48855 1.70357 1.74019 1.76931 5.14742 5.20225 5.24539 7.49081 22.28555 22.42189 22.50522 22.51091 22.51872 22.52647 22.52994 22.57496 22.60172 22.61113 22.63210 22.65694 22.70374 22.78329 31.48012 31.52655 41.53346 41.55164 41.56853 191.73981 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 32 33 34 35 36 37 38 S O O O N N C C C C 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 H H 0.007584 -0.307173 -0.289514 -0.307638 -0.174791 -0.077296 -0.360132 -0.497890 0.251831 -0.458507 0.557482 -0.720228 -0.532410 -0.531969 0.283741 0.244855 0.037138 -0.526198 -0.524100 -0.524962 0.254287 0.256719 0.238405 0.239151 0.267153 0.240944 0.246763 0.277116 0.288921 0.229644 0.231774 0.247838 0.263137 0.230402 0.217422 0.230618 0.229802 0.260081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N C C C C C C C C C C C C C C 0.007584 -0.307173 -0.289514 -0.307638 -0.174791 -0.077296 0.150874 -0.020334 0.251831 -0.458507 0.557482 0.034632 -0.255294 -0.243048 0.283741 0.244855 0.037138 0.183058 0.186862 0.195538 0.00000 -1.82427402e+00 -8.28141982e-01 3.27746626e-01 2.78718687e+02 2.85731267e-01 2.06555129e+02 -4.47607157e+00 -1.28994945e+01 1.45596460e+02 -5.9261 0.0007 0.0008 0.0014 4.7390 14.0610 27.2871 45.3788 47.8176 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0234 45.3248 47.8123 71.4067 81.0760 84.8318 91.1736 100.0946 128.0314 154.5209 161.2463 162.6015 169.6545 177.1337 195.2592 207.1447 222.1473 242.0232 250.5393 253.5927 280.9836 297.2881 326.3972 365.0446 380.5714 416.5394 436.0006 482.1544 517.5197 547.9509 592.7266 616.2338 632.9867 638.3142 649.4759 682.9273 714.6175 760.3350 772.4768 841.6531 865.5676 887.6144 898.3070 902.6268 905.1033 939.7774 951.9171 987.9456 999.1498 1032.3504 1042.6898 1050.9049 1070.6433 1080.3888 1111.1951 1113.5758 1114.9626 1138.5183 1151.3324 1157.7693 1161.8879 1177.6813 1200.4578 1207.9771 1217.0129 1238.8621 1300.4130 1303.2034 1331.2861 1353.7097 1362.1127 1390.8334 1398.5839 1418.5138 1434.0029 1436.0765 1447.9470 1448.7160 1454.1951 1458.5515 1459.7898 1463.7393 1469.4804 1477.7475 1481.2230 1484.8260 1486.7068 1556.5379 1596.6472 1611.4138 2975.4662 2977.5593 2982.0472 3003.7406 3008.4468 3026.7414 3072.8334 3072.9088 3083.9457 3085.5473 3098.6573 3102.5299 3123.5089 3124.6364 3125.8627 3129.6512 3159.0178 3173.6099 6.0505 3.4711 4.4739 3.2610 3.3169 2.9864 3.3079 2.6965 2.7278 1.3708 1.4857 1.2438 1.8103 1.3463 2.8106 2.9651 3.3036 3.8963 4.7414 2.8161 5.6939 6.7746 4.2423 4.8602 5.0619 5.5635 5.9670 5.3783 5.6279 6.7432 3.6012 4.9315 5.0710 5.4358 4.9361 5.2812 3.4014 4.7754 4.7594 1.6476 6.2672 3.7330 1.9985 1.7684 2.3597 8.6888 5.0437 3.5642 6.2242 4.7139 1.9517 2.2426 2.1324 1.7308 1.2384 1.2452 1.2384 2.6359 1.3575 1.5223 1.7991 1.1517 2.0319 1.4594 1.1678 3.5379 4.7731 1.4808 1.6031 5.3181 7.5351 3.0914 1.2378 1.3403 1.3279 1.2974 1.0977 1.0514 1.3376 1.0755 1.1129 1.5423 1.0919 1.0599 1.0921 1.0537 1.0552 7.5273 6.9785 7.1747 1.0304 1.0334 1.0298 1.0648 1.0364 1.0617 1.0991 1.1043 1.1045 1.0994 1.0968 1.1063 1.1027 1.1013 1.1037 1.1045 1.0916 1.0923 0.0026 0.0042 0.0060 0.0098 0.0128 0.0127 0.0162 0.0159 0.0263 0.0193 0.0228 0.0194 0.0307 0.0249 0.0631 0.0750 0.0961 0.1345 0.1754 0.1067 0.2649 0.3528 0.2663 0.3816 0.4320 0.5687 0.6683 0.7367 0.8881 1.1929 0.7454 1.1034 1.1971 1.3049 1.2268 1.4512 1.0234 1.6265 1.6733 0.6876 2.7665 1.7329 0.9502 0.8489 1.1389 4.5213 2.6927 2.0497 3.6610 2.9600 1.2502 1.4592 1.4402 1.1903 0.9009 0.9097 0.9070 2.0131 1.0602 1.2023 1.4310 0.9411 1.7252 1.2547 1.0190 3.1992 4.7557 1.4817 1.6740 5.7419 8.2369 3.5234 1.4265 1.5890 1.6088 1.5764 1.3560 1.3001 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