Gaussian 09 GINC-KIMIK2124 CBGUSER 000046796 EM64L-G09RevD.01 13-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 202.1445999999999 1 1 AuxInfo=1/0/N:14,13,16,5,6,7,12,9,11,10,15,4,8,3,2,1/E:(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4C3CCCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s9;s10s11;s10;s11;s1s2;s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14449.inp" -scrdir="/scratch/" chk=000046796.chk nprocshared=8 mem=31GB #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 000046796 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 16 16 14 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 16 8 15 15 4 5 6 7 8 9 17 18 19 20 21 22 23 24 25 10 11 26 12 13 12 14 27 28 29 30 31 32 33 16 34 35 36 1.3642 1.4032 1.224 1.5307 1.5261 1.5261 1.5273 1.3547 1.3564 1.0956 1.0969 1.0956 1.0949 1.0956 1.0907 1.0899 1.0953 1.0944 1.3948 1.395 1.0802 1.3948 1.4932 1.3947 1.4915 1.0875 1.0942 1.0935 1.0968 1.0952 1.0948 1.0952 1.5 1.0926 1.0936 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 8 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 4 4 4 11 8 8 12 9 9 12 10 10 11 10 10 10 28 28 29 11 11 11 31 31 32 1 1 2 15 15 15 34 34 35 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 5 6 7 6 7 7 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 10 10 11 26 26 12 13 13 12 14 14 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 16 16 34 35 36 35 36 36 114.0017 108.7514 108.7725 112.2135 110.846 108.1526 108.1189 117.6843 116.2747 126.041 110.2567 107.1378 110.1153 107.3029 114.8855 106.7631 108.7574 107.5 111.8869 109.1937 111.4258 107.9683 111.0869 108.073 108.5344 107.9602 111.3505 109.7778 123.0635 119.9413 116.9952 116.9567 127.9389 115.1042 120.0045 120.7886 119.2069 120.001 119.9847 120.0142 120.0016 120.0275 119.9706 111.7688 111.3856 110.5275 110.4599 105.4544 106.9746 111.8373 110.1302 110.4778 107.9886 107.2781 109.0265 125.8736 109.9189 124.2074 110.3667 109.2937 109.4845 108.1148 110.3311 109.2205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 26 26 8 8 13 13 8 8 8 12 12 12 9 9 14 14 9 9 9 12 12 12 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 8 8 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 4 10 2 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 10 1 10 11 26 11 26 12 13 12 13 12 14 12 14 11 27 11 27 28 29 30 28 29 30 10 27 10 27 31 32 33 31 32 33 34 35 36 34 35 36 120.018 -59.9932 -30.1141 149.9931 -179.9914 -0.0001 59.1911 -120.8176 -60.3861 119.6051 64.3079 -179.2327 -63.4881 -176.1592 -59.6998 56.0447 -57.7967 58.6628 174.4073 48.5127 166.6202 -75.004 -71.0076 47.0999 165.4758 170.6094 -71.2831 47.0927 75.3938 -166.3462 -47.3461 -164.6518 -46.3918 72.6083 -44.5646 73.6954 -167.3045 -0.0189 179.992 179.9908 0.0017 -179.9999 -0.1832 -0.0094 179.8073 -179.9792 -0.0443 0.0103 179.9451 0.0052 -179.9315 -179.8352 0.2282 -0.0142 -179.8112 -179.95 0.253 -41.3204 82.7775 -158.4441 138.6149 -97.2871 21.4913 0.0062 179.8033 179.9428 -0.2601 170.5173 -69.4012 51.0977 -9.4193 110.6622 -128.839 -48.2728 -167.0463 73.3602 131.8322 13.0587 -106.5348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8753 LenP2D= 28981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.46D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00043 0.00162 0.00184 0.00269 0.00444 0.01235 0.01486 0.01677 0.01793 0.01863 0.02108 0.02176 0.02309 0.02554 0.02642 0.03118 0.03734 0.04340 0.05159 0.05431 0.05691 0.05742 0.05879 0.05979 0.05983 0.06045 0.06423 0.06971 0.07112 0.07149 0.07265 0.07340 0.07392 0.14531 0.14729 0.15446 0.15704 0.15866 0.15936 0.15983 0.15997 0.16003 0.16007 0.16010 0.16015 0.16026 0.16051 0.16096 0.16143 0.16237 0.16295 0.16373 0.16487 0.16648 0.17171 0.19436 0.21166 0.23246 0.24098 0.24622 0.25088 0.25450 0.26049 0.29082 0.29675 0.30114 0.30960 0.31875 0.33114 0.33278 0.33376 0.33943 0.33999 0.34057 0.34109 0.34185 0.34232 0.34252 0.34262 0.34287 0.34304 0.34329 0.34382 0.34452 0.34482 0.34665 0.34795 0.34983 0.35127 0.35264 0.35365 0.36630 0.44220 0.45241 0.45643 0.45747 0.47758 0.52147 0.53058 0.64559 0.89390 RFO step: Lambda=-4.86563956D-09. 1 2 0.00059845 0.00000041 0.00000039 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.70347 2.76015 2.33662 2.89246 2.89257 2.91062 2.90591 2.68640 2.66527 2.07726 2.07951 2.07682 2.07903 2.08112 2.07260 2.06810 2.08092 2.07811 2.68563 2.67560 2.06250 2.67057 2.86116 2.67227 2.86422 2.07103 2.08694 2.08944 2.08164 2.08679 2.09003 2.08364 2.84099 2.08965 2.07795 2.08255 2.07428 1.96643 1.91957 1.92065 1.86419 1.86302 1.92869 2.09966 2.09005 2.09345 1.91776 1.87577 1.91613 1.91019 1.93284 1.91025 1.88667 1.89193 1.90076 1.92660 1.92182 1.93496 1.90817 1.89434 1.89175 1.92176 1.91711 1.93019 2.09644 2.08333 2.10003 2.10833 2.12098 2.05387 2.06293 2.11821 2.10199 2.06324 2.10974 2.11021 2.13791 2.06615 2.07911 1.95186 1.93497 1.93070 1.88090 1.88401 1.87874 1.94208 1.93481 1.95722 1.86631 1.88230 1.87727 2.11849 1.91157 2.25311 1.90858 1.91691 1.94707 1.89239 1.86920 1.92826 2.09116 -1.13856 -0.23244 2.91460 3.10811 -0.02599 1.03053 -2.10357 -1.09823 2.05085 1.08757 -3.11849 -1.04222 -3.08606 -1.00895 1.06733 -1.02254 1.05458 3.13085 1.07289 -3.12173 -1.01495 -1.06626 1.02230 3.12908 -3.08632 -0.99775 1.10903 1.09963 -3.08696 -0.98979 -3.04449 -0.94789 1.14927 -1.02371 1.07289 -3.11313 -0.05588 -3.10850 3.07821 0.02559 3.13368 -0.01036 -0.00044 3.13870 -3.08137 0.04904 -0.02809 3.10232 -0.02101 3.12260 3.12294 -0.01663 0.00609 -3.14084 -3.12442 0.01183 -0.69702 1.40261 -2.79768 2.43314 -1.75042 0.33248 0.01827 -3.11794 -3.12534 0.02163 2.29582 -1.91275 0.18577 -0.84370 1.23092 -2.95375 -1.38459 2.82395 0.67983 1.76300 -0.31164 -2.45576 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -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 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0.00006 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00013 -0.00005 -0.00014 0.00000 -0.00001 -0.00002 -0.00003 0.00037 0.00037 0.00037 0.00039 0.00039 0.00039 0.00002 0.00002 0.00011 0.00011 0.00117 0.00117 0.00111 0.00108 0.00107 0.00102 0.00026 0.00024 0.00023 0.00025 0.00023 0.00023 -0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 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-0.00009 -0.00010 -0.00007 -0.00007 -0.00011 -0.00020 -0.00019 -0.00027 -0.00002 -0.00006 -0.00002 -0.00006 0.00092 0.00091 0.00091 0.00092 0.00091 0.00091 0.00012 0.00015 0.00020 0.00024 0.00175 0.00176 0.00165 0.00166 0.00168 0.00156 0.00093 0.00082 0.00081 0.00094 0.00083 0.00083 2.70347 2.76007 2.33663 2.89251 2.89259 2.91059 2.90591 2.68640 2.66525 2.07726 2.07951 2.07682 2.07903 2.08112 2.07260 2.06810 2.08092 2.07811 2.68563 2.67561 2.06250 2.67059 2.86116 2.67226 2.86421 2.07103 2.08693 2.08944 2.08165 2.08676 2.09005 2.08365 2.84099 2.08966 2.07793 2.08257 2.07429 1.96642 1.91955 1.92064 1.86419 1.86305 1.92871 2.09966 2.09004 2.09346 1.91777 1.87578 1.91616 1.91019 1.93282 1.91022 1.88668 1.89194 1.90078 1.92659 1.92180 1.93496 1.90821 1.89435 1.89176 1.92173 1.91710 1.93018 2.09640 2.08338 2.10002 2.10833 2.12098 2.05387 2.06292 2.11824 2.10197 2.06323 2.10968 2.11027 2.13792 2.06615 2.07910 1.95190 1.93493 1.93069 1.88089 1.88400 1.87876 1.94219 1.93474 1.95719 1.86630 1.88233 1.87723 2.11851 1.91158 2.25308 1.90861 1.91692 1.94706 1.89246 1.86910 1.92827 2.09136 -1.13833 -0.23229 2.91476 3.10805 -0.02599 1.03049 -2.10355 -1.09827 2.05087 1.08747 -3.11859 -1.04232 -3.08619 -1.00907 1.06720 -1.02263 1.05449 3.13075 1.07292 -3.12171 -1.01491 -1.06621 1.02235 3.12914 -3.08630 -0.99774 1.10905 1.09968 -3.08691 -0.98976 -3.04444 -0.94785 1.14930 -1.02364 1.07296 -3.11307 -0.05572 -3.10836 3.07831 0.02567 3.13365 -0.01032 -0.00042 3.13880 -3.08146 0.04894 -0.02816 3.10225 -0.02113 3.12241 3.12275 -0.01691 0.00607 -3.14090 -3.12445 0.01177 -0.69610 1.40352 -2.79677 2.43406 -1.74951 0.33339 0.01839 -3.11778 -3.12514 0.02187 2.29757 -1.91099 0.18741 -0.84204 1.23260 -2.95219 -1.38366 2.82477 0.68065 1.76394 -0.31081 -2.45493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003122 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298457e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 16 8 15 15 4 5 6 7 8 9 17 18 19 20 21 22 23 24 25 10 11 26 12 13 12 14 27 28 29 30 31 32 33 16 34 35 36 1.4306 1.4606 1.2365 1.5306 1.5307 1.5402 1.5377 1.4216 1.4104 1.0992 1.1004 1.099 1.1002 1.1013 1.0968 1.0944 1.1012 1.0997 1.4212 1.4159 1.0914 1.4132 1.5141 1.4141 1.5157 1.0959 1.1044 1.1057 1.1016 1.1043 1.106 1.1026 1.5034 1.1058 1.0996 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 5 5 6 3 3 8 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 4 4 4 11 8 8 12 9 9 12 10 10 11 10 10 10 28 28 29 11 11 11 31 31 32 1 1 2 15 15 15 34 34 35 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 5 6 7 6 7 7 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 10 10 11 26 26 12 13 13 12 14 14 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 16 16 34 35 36 35 36 36 118.8473 112.6683 109.983 110.0453 106.8104 106.7432 110.506 120.3017 119.7513 119.9456 109.8793 107.4735 109.7859 109.446 110.7435 109.4493 108.0984 108.3995 108.9054 110.3863 110.1122 110.8652 109.3302 108.5376 108.3895 110.1088 109.842 110.5918 120.1169 119.3661 120.3226 120.7986 121.5231 117.6781 118.1971 121.3644 120.4354 118.2147 120.8791 120.9061 122.4934 118.3818 119.1241 111.8335 110.8657 110.6209 107.7675 107.946 107.6438 111.2728 110.8563 112.1403 106.9319 107.8477 107.5596 121.3803 109.5251 129.0937 109.3538 109.831 111.5591 108.4257 107.0972 110.4813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 15 15 8 8 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 26 26 8 8 13 13 8 8 8 12 12 12 9 9 14 14 9 9 9 12 12 12 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 8 8 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 4 10 2 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 10 1 10 11 26 11 26 12 13 12 13 12 14 12 14 11 27 11 27 28 29 30 28 29 30 10 27 10 27 31 32 33 31 32 33 34 35 36 34 35 119.8146 -65.2345 -13.3179 166.9946 178.0818 -1.4889 59.0451 -120.5257 -62.924 117.5053 62.3134 -178.6765 -59.7148 -176.8184 -57.8084 61.1534 -58.5872 60.4229 179.3846 61.4722 -178.8621 -58.1524 -61.0925 58.5733 179.2829 -176.8329 -57.1671 63.5425 63.0039 -176.8697 -56.711 -174.4366 -54.3102 65.8485 -58.6543 61.4722 -178.3691 -3.2015 -178.1037 176.3683 1.4662 179.5469 -0.5933 -0.0254 179.8344 -176.5495 2.8096 -1.6092 177.7498 -1.2038 178.9121 178.9311 -0.953 0.3491 -179.9571 -179.0161 0.6777 -39.9364 80.3636 -160.2952 139.4085 -100.2916 19.0497 1.047 -178.6446 -179.0689 1.2395 131.5405 -109.5926 10.6438 -48.3404 70.5265 -169.2371 -79.331 161.8007 38.9516 101.0126 -17.8557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:14,13,16,5,6,7,12,9,11,10,15,4,8,3,2,1/E:(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4C3CCCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s9;s10s11;s10;s11;s1s2;s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340926 0.000000 2.818095 4.141920 0.000000 2.390134 3.625271 1.530657 0.000000 4.317743 5.443701 1.526083 2.484684 0.000000 2.863448 4.785276 1.526081 2.485010 2.513042 0.000000 2.942836 3.533425 1.527308 2.538350 2.472634 2.472105 0.000000 1.364205 2.748807 2.470799 1.354690 3.744353 2.963088 3.042308 0.000000 3.662014 4.599439 2.453716 1.356361 2.631633 3.499059 3.537448 2.416004 0.000000 2.388738 3.128675 3.746401 2.344386 4.823983 4.255085 4.338202 1.394831 2.789688 0.000000 4.153928 4.836080 3.735306 2.345473 4.022178 4.644340 4.698871 2.789724 1.395010 2.415831 0.000000 3.661015 4.207745 4.237834 2.707252 4.934530 4.949767 5.023151 2.415964 2.415987 1.394821 1.394718 0.000000 2.841809 3.192503 4.982037 3.727531 6.204949 5.269624 5.359947 2.511419 4.282753 1.493157 3.776635 2.491505 0.000000 5.645417 6.184194 4.952953 3.720996 4.869732 5.898123 5.943271 4.281213 2.500055 3.781878 1.491490 2.500176 4.990352 0.000000 1.403211 1.223955 3.824370 3.396893 5.286494 4.088080 3.435893 2.321070 4.568753 2.911599 4.895232 4.214930 2.888948 6.346948 0.000000 2.377643 2.410883 4.984142 4.705653 6.497468 4.870638 4.559176 3.561270 5.928497 4.021847 6.216017 5.399393 3.543812 7.674922 1.500001 0.000000 4.744103 5.425736 2.164967 2.759232 1.095614 3.465655 2.691305 4.035762 2.604372 4.968294 3.896344 4.912356 6.381868 4.579925 5.513756 6.848524 0.000000 4.894876 6.022080 2.125709 3.423404 1.096895 2.710663 2.651210 4.568619 3.723329 5.760403 5.116181 5.986113 7.074167 5.949163 5.818898 6.910251 1.765904 0.000000 4.739931 6.133188 2.163138 2.750183 1.095561 2.726883 3.434312 4.028103 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13225 0.85936 0.93949 0.89775 1.01445 1.25338 1.21115 0.15622 0.43208 0.38139 1.13253 0.85909 0.97997 0.85499 1.30472 1.01442 1.06277 0.39631 0.34595 0.20202 1.15944 0.83077 0.82259 0.84363 0.99553 0.99893 0.99880 0.16537 0.23187 0.17676 1.17432 0.81369 0.76350 0.29665 0.98037 0.74270 0.89294 -0.14414 -0.13520 0.22751 1.17428 0.81415 0.73868 0.72994 0.78871 0.90939 0.97848 0.09038 0.20994 0.19990 1.17427 0.81417 0.73866 0.72047 0.96878 0.96154 0.75254 0.20254 0.18787 0.07782 1.17428 0.81416 0.73875 0.72163 0.87200 0.96471 0.84427 0.13253 0.18875 0.13138 1.17415 0.81379 0.76183 0.25447 0.79440 0.96106 0.88806 -0.00486 0.05453 0.16325 1.17420 0.81386 0.74418 0.56989 0.93085 0.95192 0.81136 0.17752 0.06579 0.24595 1.17434 0.81378 0.75946 0.36909 0.93705 0.90935 0.76272 -0.06365 -0.24225 0.18628 1.17437 0.81384 0.76039 0.38926 0.92903 0.92347 0.74425 -0.11095 -0.26176 0.18092 1.17434 0.81387 0.75306 0.58073 0.91246 0.95567 0.77054 0.21910 0.23800 0.21681 1.17410 0.81425 0.72071 0.74940 0.91547 0.91235 0.94333 0.19362 0.19723 0.21323 1.17412 0.81428 0.72404 0.73033 0.88149 0.94553 0.93948 0.14450 0.24041 0.21542 1.17464 0.81378 0.81169 0.25857 0.88030 0.71606 0.84377 0.08444 0.14514 0.07176 1.17412 0.81430 0.72860 0.70920 0.87138 0.94859 0.94820 0.13242 0.20483 0.20030 0.50871 0.20658 0.51154 0.21228 0.50945 0.20897 0.50932 0.21018 0.51186 0.23021 0.50608 0.18943 0.51174 0.20667 0.51129 0.22515 0.50795 0.20207 0.51801 0.18947 0.51577 0.20818 0.51208 0.25122 0.50838 0.21359 0.51076 0.22741 0.51209 0.24113 0.50916 0.23936 0.51079 0.25085 0.50680 0.23725 0.50479 0.22005 0.50510 0.24190 1.8101 5.9914 1.7658 6.5032 -65.5684 -57.0767 -94.9980 3.1071 -6.2070 -2.3724 6.9793 15.4710 -22.4503 3.1071 -6.2070 -2.3724 -11.3893 34.2973 4.6994 17.8607 -5.9266 4.0082 8.6006 12.8503 3.2923 5.9046 -2041.2314 -1513.3680 -390.4025 -1.9593 -15.7257 10.3384 -7.2643 -0.9493 5.5635 -622.2374 -483.5261 -350.7456 -2.0131 1.8144 0.8965 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 0 202.1445999999999 AuxInfo=1/0/N:14,13,16,5,6,7,12,9,11,10,15,4,8,3,2,1/E:(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4C3CCCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s9;s10s11;s10;s11;s1s2;s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354383 0.000000 2.913782 4.348634 0.000000 2.471530 3.806356 1.530624 0.000000 4.429728 5.728606 1.530683 2.547879 0.000000 2.938829 4.919475 1.540232 2.515243 2.465557 0.000000 3.067660 3.758492 1.537739 2.514155 2.462480 2.529097 0.000000 1.430614 2.814341 2.561136 1.421580 3.875534 3.077415 3.111209 0.000000 3.758824 4.812634 2.544518 1.410398 2.826896 3.604933 3.581115 2.451900 0.000000 2.461799 3.196143 3.868839 2.465888 5.010282 4.390035 4.437224 1.421173 2.843302 0.000000 4.274189 5.048691 3.854567 2.457407 4.239198 4.783616 4.770636 2.845017 1.415866 2.478699 0.000000 3.740671 4.341596 4.337384 2.806908 5.120671 5.065866 5.088095 2.432048 2.428484 1.413207 1.414102 0.000000 2.911794 3.190108 5.119391 3.861918 6.396576 5.411711 5.494583 2.559683 4.356972 1.514060 3.857844 2.541124 0.000000 5.789842 6.429083 5.093255 3.848863 5.121902 6.062582 6.027290 4.360536 2.550436 3.863272 1.515678 2.549260 5.087172 0.000000 1.460607 1.236486 3.959210 3.581603 5.458478 4.155351 3.561888 2.489250 4.795944 3.140839 5.175048 4.470965 3.111183 6.655183 0.000000 2.421021 2.476589 4.932827 4.815033 6.443629 4.723756 4.481765 3.752061 6.114787 4.391718 6.542384 5.785187 4.060165 8.041566 1.503386 0.000000 4.893315 5.792910 2.166935 2.815765 1.099239 3.436306 2.675972 4.171691 2.766517 5.168174 4.095703 5.103120 6.602628 4.804860 5.756744 6.887960 0.000000 4.972771 6.272766 2.136697 3.473936 1.100430 2.635682 2.655782 4.682081 3.917495 5.925886 5.332260 6.160289 7.238126 6.213933 5.923503 6.731426 1.795743 0.000000 4.831207 6.378284 2.165569 2.793589 1.099003 2.699229 3.433005 4.136360 2.748680 5.114653 4.066171 5.053436 6.532766 4.791931 6.031934 7.006468 1.808838 1.795587 0.000000 3.511564 5.655005 2.153021 2.740500 2.676439 1.100173 3.469220 3.385511 3.515615 4.493352 4.604740 4.976805 5.562461 5.758806 4.881835 5.472276 3.699579 2.978869 2.439861 0.000000 3.783118 5.584080 2.157759 3.461136 2.659624 1.101279 2.724399 4.086206 4.493914 5.443269 5.761921 6.123515 6.432108 6.981148 4.815890 5.200271 3.660318 2.351734 3.015510 1.807571 0.000000 2.159346 4.287444 2.160994 2.724088 3.425155 1.096771 2.783002 2.736316 4.005872 4.021349 4.987437 4.958399 4.787527 6.391043 3.346278 3.735957 4.285037 3.640859 3.706412 1.800865 1.810006 0.000000 2.361149 2.903196 2.162511 2.768537 3.421736 2.747555 1.094392 2.828224 4.036209 4.136447 5.038349 5.049290 4.940542 6.421083 2.586353 3.416244 3.706889 3.630651 4.282850 3.759586 3.043778 2.550317 0.000000 3.925295 4.654782 2.157298 3.460577 2.622262 2.761298 1.101176 4.131301 4.456660 5.495502 5.736336 6.140991 6.526500 6.925707 4.374893 5.048639 2.925488 2.338689 3.643685 3.737921 2.496202 3.157258 1.799704 0.000000 3.629799 3.778246 2.154279 2.704467 2.719260 3.472267 1.099690 3.375589 3.453505 4.503774 4.545732 4.958789 5.622219 5.670801 3.933726 5.049624 2.467759 3.073493 3.721404 4.285512 3.734218 3.764093 1.795553 1.809339 0.000000 4.655379 5.709850 2.769441 2.188634 2.421920 3.882005 3.836541 3.451758 1.091430 3.934370 2.152094 3.407433 5.447759 2.721403 5.703754 6.992367 2.182817 3.501974 2.191900 3.712716 4.595546 4.527003 4.530137 4.525627 3.636623 0.000000 4.618201 4.985995 5.433193 3.902792 6.181385 6.119754 6.150819 3.421023 3.421920 2.161172 2.170099 1.095942 2.722629 2.747613 5.202259 6.460692 6.117697 7.234452 6.060251 5.977190 7.190248 5.959789 6.062511 7.215537 5.971990 4.308885 0.000000 2.650880 3.360112 5.201411 4.149818 6.575662 5.184556 5.590829 2.777627 4.875292 2.180759 4.587377 3.377242 1.104360 5.893802 2.896921 3.482602 6.944412 7.313789 6.699453 5.336957 6.161203 4.401414 4.924841 6.535226 5.917728 5.949069 3.656502 0.000000 3.193693 2.617518 5.502236 4.326446 6.815226 5.939168 5.582734 3.021575 4.877023 2.169665 4.414192 3.144210 1.105682 5.612776 2.883602 3.855308 6.911708 7.619818 7.102506 6.256904 6.890003 5.282715 4.933086 6.619392 5.591293 5.951906 3.273758 1.785323 0.000000 3.953885 4.220953 5.972410 4.609955 7.143895 6.258304 6.474974 3.445254 4.841648 2.163462 4.054035 2.650680 1.101559 5.042529 4.205353 5.078702 7.319103 8.047773 7.158286 6.264206 7.316184 5.689771 5.991498 7.520063 6.552584 5.904422 2.391983 1.784016 1.781656 0.000000 6.271454 7.034418 5.846712 4.544369 5.939198 6.627875 6.886291 4.875821 3.343562 4.170004 2.175135 2.802647 5.203796 1.104282 7.182870 8.499611 5.746845 7.024703 5.480742 6.194736 7.595848 6.888572 7.204874 7.796418 6.626309 3.587564 2.671417 5.974084 5.843647 4.943458 0.000000 6.269082 6.512945 5.690225 4.439554 5.737790 6.809297 6.402907 4.854498 3.214987 4.257378 2.171207 2.941343 5.365359 1.105996 6.934580 8.381511 5.249378 6.817355 5.560907 6.632890 7.706220 7.096769 6.771314 7.329441 5.878936 3.386127 2.942340 6.296160 5.701311 5.289287 1.775965 0.000000 6.293035 7.080171 5.072395 4.078987 4.773402 6.058350 6.081786 4.889836 2.672950 4.658195 2.184656 3.465916 5.992678 1.102617 7.252526 8.625080 4.401754 5.820017 4.331974 5.688026 6.872919 6.563979 6.642828 6.859518 5.721862 2.386977 3.808597 6.722643 6.539780 6.031430 1.783693 1.781804 0.000000 2.830544 3.067918 5.605232 5.292513 7.133328 5.274235 5.376720 4.070523 6.514968 4.430394 6.766196 5.840427 3.775631 8.241223 2.141218 1.105793 7.621979 7.494178 7.571482 5.860290 5.849450 4.221911 4.355766 6.000139 5.946764 7.464581 6.381958 2.997347 3.650429 4.665732 8.565312 8.611591 8.905286 0.000000 3.355856 2.675124 5.664876 5.614750 7.133770 5.581207 4.954224 4.600848 6.894549 5.195087 7.316795 6.555877 4.792919 8.791636 2.142647 1.099603 7.485452 7.360554 7.800266 6.416196 5.949105 4.654036 3.860088 5.441165 5.408875 7.747378 7.192119 4.322479 4.363357 5.792724 9.304300 9.029561 9.388222 1.789011 0.000000 2.548390 3.274061 4.652367 4.828388 6.112962 4.165096 4.255565 3.975752 6.206247 4.856151 6.820369 6.221282 4.739189 8.335912 2.166164 1.102037 6.692036 6.256317 6.660212 4.943845 4.482798 3.155335 3.247690 4.634148 5.019727 6.988527 6.996837 4.075196 4.722050 5.758564 8.808043 8.781826 8.808435 1.775894 1.808767 0.000000 0.6277382 0.4786670 0.3093102 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8715 LenP2D= 28641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.73D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.993949384780 -710.913743294741 0.080206090040 -711.222753413200 -0.309010118459 -711.266960954821 -0.044207541622 -711.378899561579 -0.111938606757 -711.383901233299 -0.005001671720 -711.384651349360 -0.000750116061 -711.384806477142 -0.000155127782 -711.384810778931 -0.000004301789 -711.384775501076 0.000035277856 -711.384775812939 -0.000000311863 -711.384775896774 -0.000000083835 -711.384776102885 -0.000000206111 -711.384776113365 -0.000000010480 -711.384776114702 -0.000000001337 -711.384776114879 -0.000000000177 -711.384776114896 -0.000000000017 -711.384776115 17 7.090197910946e+02 -4.042046967052e+03 1.420237325570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 4160749568 MDV= 3958593097 LenX= 3958593097 LenY= 3958552656 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.12154836e-01 2.35720508e+00 6.94725759e-01 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 8 8 7 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 1 1 -0.015785242 0.012776166 0.012966832 0.019513255 -0.001295018 -0.021809110 -0.003041217 -0.003945378 0.000797812 -0.002949563 0.072733091 -0.006151757 -0.010700674 0.020181761 0.005495014 0.009262827 0.014004182 0.005123448 0.003967444 0.004379546 -0.006698338 0.014368422 -0.033282784 0.000053227 0.029876290 -0.025679588 -0.003795891 -0.008530756 -0.022259037 0.003961901 0.013044314 -0.015475997 -0.001575888 0.000493072 0.001655311 0.000094654 0.000367421 -0.009600270 0.007855650 0.005655411 -0.003381048 0.001096015 -0.048944978 -0.006446359 0.006692879 -0.000370029 -0.002806752 -0.003170357 0.002478337 -0.003483828 0.000972293 -0.002392679 0.004257078 0.000072860 0.002844901 -0.003520098 -0.001915681 0.000529941 -0.002011050 0.002810100 0.000735328 0.005368743 0.001024672 -0.001097373 -0.007142018 -0.001580303 -0.001284129 -0.004891641 0.000852127 0.001065455 0.004537567 -0.000636961 -0.001415787 -0.002253519 -0.003184843 -0.000150422 0.006421081 0.000077571 0.000081998 -0.004149156 0.000604835 -0.007184286 0.002569939 0.001750967 -0.006380328 -0.001076377 -0.004574359 0.002144047 -0.003757889 -0.000626834 0.000869219 -0.004139700 -0.000355176 0.005467181 0.000736779 -0.005829109 0.006786823 0.002819270 0.001036396 -0.000677129 0.001756895 0.007765113 -0.003172291 0.000633462 -0.004008118 -0.005474805 0.005766637 0.004808361 0.072733091 0.011810837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.414946934385 -711.414960988620 -0.000014054235 -711.414960611922 0.000000376698 -711.414961024590 -0.000000412667 -711.414961025303 -0.000000000714 -711.414961025927 -0.000000000623 -711.414961025964 -0.000000000037 -711.414961025949 0.000000000015 -711.414961026 8 7.078453686229e+02 -3.984644839015e+03 1.392473139931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 4160749568 MDV= 3958593097 LenX= 3958593097 LenY= 3958552656 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.945021 -18.900216 -14.286627 -10.166147 -10.107503 -10.104612 -10.098126 -10.090928 -10.087101 -10.053648 -10.049146 -10.048560 -10.031295 -10.027707 -10.004386 -10.001823 -1.143368 -1.084892 -1.071986 -0.922856 -0.846933 -0.842483 -0.827098 -0.825140 -0.811569 -0.757968 -0.749708 -0.742154 -0.683881 -0.678299 -0.646817 -0.615945 -0.611787 -0.608850 -0.569507 -0.568320 -0.557332 -0.544348 -0.538788 -0.531177 -0.526041 -0.519234 -0.507980 -0.505023 -0.503656 -0.499641 -0.493412 -0.482327 -0.480468 -0.472315 -0.467986 -0.458881 -0.452050 -0.442144 -0.434788 -0.428867 -0.404071 -0.366436 -0.359189 -0.341820 -0.189715 -0.177926 -0.167465 -0.132298 -0.091718 -0.083815 -0.078395 -0.071501 -0.050439 -0.036950 -0.026895 -0.021063 -0.009218 -0.006453 -0.004769 -0.001873 0.002147 0.009795 0.014679 0.020596 0.027326 0.034982 0.039412 0.045060 0.048728 0.053872 0.058608 0.060941 0.064203 0.069253 0.077161 0.081824 0.085194 0.096261 0.112388 0.114795 0.125999 0.131316 0.134363 0.145177 0.146155 0.156521 0.163446 0.164784 0.169825 0.172455 0.178407 0.182180 0.185332 0.196902 0.208123 0.214911 0.220616 0.235641 0.253354 0.257130 0.266387 0.273832 0.282956 0.289593 0.294614 0.308803 0.313690 0.326802 0.347155 0.355641 0.362388 0.373862 0.386796 0.407171 0.432844 0.442791 0.447045 0.453466 0.496910 0.510362 0.520203 0.541183 0.549097 0.570632 0.588307 0.607837 0.629468 0.647643 0.692508 0.701964 0.721175 0.732152 0.768079 0.786867 0.796955 0.807692 0.811574 0.819764 0.841199 0.875594 0.880641 0.914048 0.929423 0.935109 0.951036 0.960112 0.969135 0.973776 0.983404 1.000059 1.008836 1.011536 1.020138 1.046198 1.052531 1.056525 1.076281 1.101671 1.123800 1.134939 1.162124 1.188747 1.213237 1.224460 1.322114 1.459387 1.578569 1.645897 22.172624 22.263946 22.379053 22.417620 22.428363 22.440678 22.479264 22.498698 22.520872 22.525488 22.559419 22.585103 22.677992 31.337615 41.405918 41.428543 29.115405 29.116011 22.049961 15.957358 15.955262 15.955229 15.955643 15.955497 15.955558 15.954592 15.955310 15.953003 15.953239 15.954573 15.955139 15.955489 2.490212 2.131033 2.486688 1.559160 1.595733 1.575473 1.442096 1.439636 1.550745 1.468949 1.558817 1.534364 1.590269 1.645617 1.432329 1.384535 1.255133 1.368343 1.425761 1.600958 1.459895 1.217619 1.214517 1.410467 1.471913 1.262437 1.249313 1.183615 1.257793 1.098932 1.321000 1.103361 1.184510 1.406435 1.586396 1.274009 1.427420 1.402109 1.338377 1.474126 2.231854 2.349486 1.246284 1.517696 1.954002 1.703171 1.656232 1.927989 1.950736 1.874404 1.697230 1.366951 2.106734 1.670109 1.333099 1.230116 1.181909 1.175997 1.317714 1.144814 1.343698 1.494223 1.334849 1.484864 1.302560 1.272424 1.190773 1.257197 1.355879 1.181941 1.282801 1.311460 1.390191 1.171175 1.300607 1.438580 1.370860 1.656498 1.357528 1.280116 1.355204 1.260394 1.452667 1.380053 1.285328 1.291719 1.664768 1.668508 1.529141 1.338876 1.543762 1.848177 1.849568 1.829547 1.324934 1.501589 1.000280 2.128463 2.082893 2.085067 1.768555 2.271937 1.688383 2.110490 1.878331 2.333532 2.147274 1.518748 1.948519 2.053692 2.197735 1.735439 1.902194 2.303914 2.352412 2.037113 2.013718 2.460957 3.067635 2.487272 2.591675 2.043182 2.215555 2.382498 2.405206 2.291174 2.538705 2.522078 2.445013 2.372666 2.900746 2.732249 3.022567 3.021507 2.954471 2.857047 2.940304 2.958998 2.846997 2.744533 2.968038 2.813344 2.771386 2.782907 2.707085 2.665306 2.674843 2.730271 2.736674 2.680362 2.782845 2.635761 2.662096 2.769161 2.898092 2.832406 2.666181 2.785247 2.802896 2.728871 2.650621 2.844280 2.737875 2.787643 3.022416 4.513230 5.228628 5.394454 57.405920 57.404361 57.387460 57.405986 57.397986 57.406435 57.403157 57.397914 57.394187 57.393916 57.396446 57.394622 57.387122 80.066529 105.840800 105.844256 7.078453686229D+02 PT6475S 2017-05-13T18:13:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N 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 H H -0.277501 -0.152779 -0.223677 0.387663 -0.633857 -0.598662 -0.582456 0.139323 -0.485504 0.393835 0.457171 -0.634578 -0.833685 -0.809587 0.199848 -0.731946 0.284711 0.276181 0.281585 0.280503 0.257931 0.304498 0.281585 0.263568 0.289984 0.292515 0.276051 0.236701 0.278032 0.261827 0.246776 0.251481 0.238355 0.255948 0.275157 0.253002 1.00000 -10.10461 -10.09813 -10.09093 -10.08710 -10.05365 -10.04915 -10.04856 -10.03129 -10.02771 -10.00439 -10.00182 -1.14337 -1.08489 -1.07199 -0.92286 -0.84693 -0.84248 -0.82710 -0.82514 -0.81157 -0.75797 -0.74971 -0.74215 -0.68388 -0.67830 -0.64682 -0.61594 -0.61179 -0.60885 -0.56951 -0.56832 -0.55733 -0.54435 -0.53879 -0.53118 -0.52604 -0.51923 -0.50798 -0.50502 -0.50366 -0.49964 -0.49341 -0.48233 -0.48047 -0.47231 -0.46799 -0.45888 -0.45205 -0.44214 -0.43479 -0.42887 -0.40407 -0.36644 -0.35919 -0.34182 -0.18972 -0.17793 -0.16746 -0.13230 -0.09172 -0.08382 -0.07839 -0.07150 -0.05044 -0.03695 -0.02690 -0.02106 -0.00922 -0.00645 -0.00477 -0.00187 0.00215 0.00980 0.01468 0.02060 0.02733 0.03498 0.03941 0.04506 0.04873 0.05387 0.05861 0.06094 0.06420 0.06925 0.07716 0.08182 0.08519 0.09626 0.11239 0.11479 0.12600 0.13132 0.13436 0.14518 0.14616 0.15652 0.16345 0.16478 0.16983 0.17245 0.17841 0.18218 0.18533 0.19690 0.20812 0.21491 0.22062 0.23564 0.25335 0.25713 0.26639 0.27383 0.28296 0.28959 0.29461 0.30880 0.31369 0.32680 0.34716 0.35564 0.36239 0.37386 0.38680 0.40717 0.43284 0.44279 0.44704 0.45347 0.49691 0.51036 0.52020 0.54118 0.54910 0.57063 0.58831 0.60784 0.62947 0.64764 0.69251 0.70196 0.72117 0.73215 0.76808 0.78687 0.79695 0.80769 0.81157 0.81976 0.84120 0.87559 0.88064 0.91405 0.92942 0.93511 0.95104 0.96011 0.96914 0.97378 0.98340 1.00006 1.00884 1.01154 1.02014 1.04620 1.05253 1.05652 1.07628 1.10167 1.12380 1.13494 1.16212 1.18875 1.21324 1.22446 1.32211 1.45939 1.57857 1.64590 22.17262 22.26395 22.37905 22.41762 22.42836 22.44068 22.47926 22.49870 22.52087 22.52549 22.55942 22.58510 22.67799 31.33762 41.40592 41.42854 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 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13237 0.85930 0.94211 0.92115 0.97722 1.25029 1.19575 0.18685 0.46074 0.41341 1.13256 0.85907 0.98188 0.86132 1.30366 1.00823 1.05742 0.39933 0.33429 0.22693 1.15946 0.83078 0.82323 0.84466 1.00147 0.98381 0.99625 0.17488 0.23206 0.18446 1.17437 0.81388 0.75364 0.36739 0.94781 0.73594 0.88372 -0.12491 -0.16249 0.24182 1.17430 0.81417 0.73867 0.72229 0.80590 0.88035 0.98331 0.10162 0.17459 0.20462 1.17431 0.81416 0.73894 0.72879 0.95723 0.96399 0.74567 0.19766 0.18944 0.07269 1.17431 0.81415 0.73857 0.72729 0.88066 0.96753 0.81864 0.14758 0.18784 0.11438 1.17437 0.81382 0.76049 0.37515 0.75020 0.93624 0.86100 0.00598 0.02258 0.17919 1.17432 0.81392 0.74655 0.59516 0.90605 0.93868 0.79329 0.19837 0.12820 0.25799 1.17441 0.81385 0.75911 0.39775 0.92527 0.89458 0.75592 -0.09609 -0.21023 0.19088 1.17443 0.81392 0.76023 0.40262 0.91760 0.90753 0.74383 -0.13537 -0.22860 0.18083 1.17438 0.81391 0.75187 0.60656 0.90465 0.94994 0.76156 0.12780 0.21980 0.21888 1.17415 0.81429 0.72055 0.75150 0.90754 0.89971 0.93932 0.19700 0.19363 0.21495 1.17416 0.81432 0.72261 0.74131 0.86412 0.94099 0.93789 0.14158 0.23155 0.22822 1.17477 0.81383 0.81613 0.26784 0.85500 0.72601 0.81630 0.07656 0.13391 0.07304 1.17415 0.81434 0.72719 0.72080 0.86638 0.94332 0.94438 0.13302 0.20320 0.20572 0.50805 0.21494 0.50820 0.22572 0.50799 0.21417 0.50714 0.22128 0.50891 0.24104 0.50279 0.18111 0.51040 0.19925 0.50855 0.23672 0.50606 0.21259 0.51628 0.21441 0.51217 0.22335 0.50703 0.25605 0.50309 0.21881 0.50868 0.23927 0.50558 0.24492 0.50387 0.23912 0.51030 0.26061 0.49745 0.22849 0.50135 0.22481 0.50251 0.24852 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 O O N 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 H H -0.339201 -0.164692 -0.231070 0.368834 -0.599823 -0.582887 -0.570934 0.120989 -0.552535 0.394542 0.463000 -0.529340 -0.812658 -0.796756 0.246615 -0.732501 0.277010 0.266072 0.277842 0.271584 0.250052 0.316095 0.290359 0.254736 0.281346 0.269304 0.264483 0.236917 0.278096 0.252048 0.249501 0.257010 0.229092 0.274061 0.273839 0.248971 1.00000 5.54694424e-01 2.44735973e+00 6.59420880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4099 6.2206 1.6761 6.5949 -62.6853 -56.1147 -95.1369 0.5659 -6.6361 -2.5998 8.6270 15.1976 -23.8246 0.5659 -6.6361 -2.5998 -22.0969 43.1504 3.0964 23.3739 -4.3864 6.6600 5.9033 16.5648 5.6141 8.7511 -2103.4233 -1586.9197 -386.9532 5.1036 -29.6198 39.6473 -14.5538 9.4054 -2.1264 -666.1789 -508.7008 -365.3781 -13.5304 -1.7402 4.9709 0 -711.414961 4.095E-9 6.511E-6 6.4139862,11.2990576,-17.7130438,0.4207456,-4.9337811,-1.932865 C01 [X(C13H20N1O2)] 0.6289596 2.3821216 0.6509392 @ -0.000006927 -0.000006505 -0.000017802 -0.000000043 -0.000005721 -0.000005484 -0.000005623 0.000017606 0.000006169 -0.000002550 -0.000013440 -0.000004767 -0.000002449 -0.000002866 -0.000001422 0.000003482 -0.000002484 -0.000012005 0.000000452 -0.000006830 -0.000001199 -0.000007958 0.000005478 0.000006943 0.000003713 0.000001537 -0.000005155 0.000006179 -0.000004571 -0.000002486 0.000004963 0.000000076 -0.000000048 -0.000007878 0.000000195 0.000000477 -0.000000201 -0.000000299 0.000003360 0.000004102 0.000006975 0.000025187 0.000013435 0.000007768 0.000021927 -0.000007120 0.000003929 -0.000027085 0.000001388 -0.000001093 -0.000000955 0.000000579 0.000000306 -0.000003523 0.000001041 0.000004765 -0.000002644 -0.000001810 0.000002776 -0.000001051 -0.000002076 0.000001346 -0.000002408 -0.000000278 0.000001181 -0.000000199 -0.000002009 0.000000600 -0.000004564 -0.000002218 -0.000001734 -0.000004518 -0.000001683 -0.000001491 -0.000001882 -0.000000112 0.000000821 0.000005662 0.000002548 0.000000338 0.000010393 -0.000000790 0.000000608 0.000001281 0.000002679 -0.000000820 0.000003517 0.000001906 0.000000754 0.000006168 0.000004058 0.000001744 -0.000007218 -0.000003124 -0.000003250 -0.000004008 -0.000002688 0.000000897 -0.000002420 0.000001324 -0.000000060 0.000010760 0.000004956 -0.000005191 0.000003101 0.000000732 -0.000003342 0.000007897 202.1445999999999 AuxInfo=1/0/N:14,13,16,5,6,7,12,9,11,10,15,4,8,3,2,1/E:(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4C3CCCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s9;s10s11;s10;s11;s1s2;s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000046796 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 1 1 AuxInfo=1/0/N:14,13,16,5,6,7,12,9,11,10,15,4,8,3,2,1/E:(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4C3CCCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s9;s10s11;s10;s11;s1s2;s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17245.inp" -scrdir="/scratch/" chk=000046796-Freq.chk nprocshared=8 mem=31GB #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 000046796 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 16 16 14 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000270 0.000053 0.150518 0.028851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.912623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.9113951153 200 464 200 60 60 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 36 36 36 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 0 202.1445999999999 AuxInfo=1/0/N:14,13,16,5,6,7,12,9,11,10,15,4,8,3,2,1/E:(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4C3CCCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s9;s10s11;s10;s11;s1s2;s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354383 0.000000 2.913781 4.348634 0.000000 2.471530 3.806356 1.530624 0.000000 4.429728 5.728607 1.530684 2.547880 0.000000 2.938829 4.919475 1.540232 2.515242 2.465556 0.000000 3.067660 3.758492 1.537739 2.514155 2.462480 2.529098 0.000000 1.430613 2.814342 2.561135 1.421580 3.875535 3.077414 3.111209 0.000000 3.758824 4.812634 2.544518 1.410398 2.826896 3.604932 3.581115 2.451900 0.000000 2.461798 3.196142 3.868838 2.465888 5.010282 4.390035 4.437223 1.421172 2.843302 0.000000 4.274189 5.048691 3.854567 2.457407 4.239198 4.783616 4.770636 2.845017 1.415866 2.478700 0.000000 3.740670 4.341597 4.337384 2.806908 5.120672 5.065866 5.088095 2.432049 2.428484 1.413208 1.414102 0.000000 2.911794 3.190108 5.119390 3.861917 6.396576 5.411711 5.494582 2.559683 4.356972 1.514060 3.857844 2.541124 0.000000 5.789842 6.429083 5.093255 3.848863 5.121903 6.062582 6.027291 4.360536 2.550437 3.863272 1.515678 2.549260 5.087172 0.000000 1.460607 1.236485 3.959209 3.581602 5.458478 4.155351 3.561888 2.489250 4.795944 3.140838 5.175048 4.470965 3.111183 6.655182 0.000000 2.421021 2.476589 4.932826 4.815033 6.443628 4.723756 4.481764 3.752061 6.114786 4.391717 6.542384 5.785187 4.060165 8.041565 1.503387 0.000000 4.893314 5.792910 2.166935 2.815764 1.099238 3.436305 2.675972 4.171691 2.766516 5.168173 4.095702 5.103119 6.602627 4.804860 5.756744 6.887959 0.000000 4.972771 6.272766 2.136698 3.473937 1.100430 2.635682 2.655782 4.682081 3.917494 5.925885 5.332259 6.160289 7.238126 6.213933 5.923503 6.731425 1.795742 0.000000 4.831206 6.378285 2.165569 2.793589 1.099004 2.699229 3.433006 4.136360 2.748679 5.114653 4.066171 5.053436 6.532765 4.791931 6.031934 7.006468 1.808838 1.795587 0.000000 3.511564 5.655005 2.153021 2.740500 2.676439 1.100173 3.469220 3.385511 3.515615 4.493352 4.604740 4.976804 5.562460 5.758806 4.881835 5.472276 3.699578 2.978869 2.439861 0.000000 3.783117 5.584080 2.157759 3.461136 2.659623 1.101279 2.724399 4.086205 4.493913 5.443268 5.761920 6.123515 6.432107 6.981148 4.815890 5.200270 3.660317 2.351735 3.015510 1.807571 0.000000 2.159346 4.287444 2.160995 2.724088 3.425155 1.096771 2.783002 2.736316 4.005872 4.021349 4.987437 4.958399 4.787527 6.391043 3.346279 3.735957 4.285037 3.640859 3.706412 1.800865 1.810006 0.000000 2.361149 2.903196 2.162511 2.768537 3.421736 2.747555 1.094393 2.828224 4.036209 4.136446 5.038348 5.049290 4.940541 6.421083 2.586353 3.416243 3.706889 3.630651 4.282851 3.759586 3.043778 2.550317 0.000000 3.925295 4.654783 2.157298 3.460578 2.622262 2.761298 1.101176 4.131301 4.456660 5.495502 5.736336 6.140991 6.526500 6.925707 4.374892 5.048638 2.925489 2.338689 3.643685 3.737921 2.496201 3.157258 1.799704 0.000000 3.629798 3.778246 2.154279 2.704467 2.719260 3.472266 1.099689 3.375589 3.453505 4.503773 4.545732 4.958789 5.622219 5.670801 3.933726 5.049623 2.467759 3.073493 3.721404 4.285511 3.734218 3.764093 1.795553 1.809339 0.000000 4.655379 5.709851 2.769441 2.188635 2.421921 3.882005 3.836542 3.451758 1.091430 3.934371 2.152094 3.407433 5.447759 2.721402 5.703755 6.992367 2.182817 3.501974 2.191901 3.712716 4.595546 4.527004 4.530138 4.525627 3.636624 0.000000 4.618201 4.985995 5.433193 3.902792 6.181386 6.119755 6.150820 3.421023 3.421920 2.161173 2.170100 1.095942 2.722629 2.747613 5.202259 6.460692 6.117697 7.234452 6.060252 5.977190 7.190248 5.959790 6.062511 7.215537 5.971990 4.308886 0.000000 2.650880 3.360112 5.201412 4.149817 6.575663 5.184556 5.590829 2.777627 4.875293 2.180759 4.587377 3.377242 1.104360 5.893803 2.896921 3.482602 6.944412 7.313789 6.699453 5.336957 6.161203 4.401414 4.924840 6.535226 5.917728 5.949070 3.656503 0.000000 3.193693 2.617518 5.502236 4.326446 6.815226 5.939168 5.582734 3.021575 4.877023 2.169665 4.414192 3.144211 1.105683 5.612777 2.883602 3.855308 6.911708 7.619818 7.102506 6.256904 6.890003 5.282715 4.933085 6.619391 5.591292 5.951907 3.273758 1.785323 0.000000 3.953885 4.220953 5.972409 4.609955 7.143895 6.258304 6.474973 3.445254 4.841649 2.163463 4.054035 2.650680 1.101559 5.042530 4.205352 5.078703 7.319103 8.047773 7.158286 6.264206 7.316184 5.689771 5.991498 7.520063 6.552584 5.904422 2.391983 1.784016 1.781656 0.000000 6.271454 7.034418 5.846712 4.544369 5.939198 6.627874 6.886291 4.875821 3.343562 4.170005 2.175135 2.802646 5.203796 1.104282 7.182870 8.499610 5.746844 7.024703 5.480742 6.194736 7.595847 6.888572 7.204873 7.796418 6.626309 3.587563 2.671418 5.974085 5.843648 4.943458 0.000000 6.269082 6.512945 5.690225 4.439554 5.737790 6.809297 6.402907 4.854498 3.214987 4.257378 2.171207 2.941343 5.365359 1.105996 6.934579 8.381511 5.249378 6.817354 5.560907 6.632889 7.706219 7.096769 6.771314 7.329441 5.878936 3.386127 2.942339 6.296160 5.701311 5.289287 1.775965 0.000000 6.293035 7.080172 5.072395 4.078988 4.773402 6.058350 6.081787 4.889836 2.672951 4.658195 2.184657 3.465917 5.992678 1.102618 7.252526 8.625080 4.401754 5.820017 4.331974 5.688026 6.872919 6.563980 6.642829 6.859518 5.721862 2.386976 3.808598 6.722644 6.539781 6.031431 1.783693 1.781804 0.000000 2.830545 3.067918 5.605232 5.292513 7.133329 5.274236 5.376720 4.070523 6.514968 4.430394 6.766197 5.840427 3.775631 8.241223 2.141218 1.105794 7.621979 7.494178 7.571482 5.860290 5.849450 4.221912 4.355766 6.000139 5.946764 7.464582 6.381958 2.997346 3.650429 4.665732 8.565312 8.611591 8.905287 0.000000 3.355857 2.675124 5.664876 5.614750 7.133769 5.581207 4.954224 4.600848 6.894549 5.195087 7.316795 6.555877 4.792920 8.791636 2.142647 1.099604 7.485451 7.360554 7.800266 6.416196 5.949104 4.654036 3.860087 5.441164 5.408874 7.747378 7.192120 4.322480 4.363358 5.792725 9.304300 9.029561 9.388222 1.789012 0.000000 2.548390 3.274060 4.652367 4.828387 6.112961 4.165096 4.255564 3.975751 6.206246 4.856150 6.820369 6.221282 4.739188 8.335912 2.166164 1.102036 6.692035 6.256317 6.660212 4.943845 4.482797 3.155334 3.247689 4.634147 5.019726 6.988527 6.996836 4.075196 4.722049 5.758564 8.808042 8.781825 8.808435 1.775894 1.808767 0.000000 C13H20NO2(1+) 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 0 202.1445999999999 AuxInfo=1/0/N:14,13,16,5,6,7,12,9,11,10,15,4,8,3,2,1/E:(4,5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4C3CCCC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s9;s10s11;s10;s11;s1s2;s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6277383 0.4786671 0.3093103 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= 9316 NPrTT= 46756 LenC2= 8715 LenP2D= 28641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.73D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.032189999583 -710.890199565539 0.141990434044 -711.251431196507 -0.361231630968 -711.195230914762 0.056200281745 -711.372462274371 -0.177231359609 -711.413353140615 -0.040890866244 -711.414568617322 -0.001215476707 -711.415002563752 -0.000433946430 -711.415011787651 -0.000009223899 -711.414934682616 0.000077105035 -711.414934488091 0.000000194525 -711.414935001642 -0.000000513551 -711.414935054490 -0.000000052848 -711.414935085088 -0.000000030598 -711.414935088925 -0.000000003836 -711.414935089202 -0.000000000278 -711.414935089231 -0.000000000029 -711.414935089248 -0.000000000017 -711.414935089 18 7.078454801848e+02 -3.984645057767e+03 1.392473247378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217008. IVT= 141758 IEndB= 141758 NGot= 4160749568 MDV= 3958592761 LenX= 3958592761 LenY= 3958552320 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085757. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.82D+02 8.14D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 7.52D+01 1.61D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.16D-01 5.20D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 4.37D-05 5.43D-04. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 2.72D-09 6.33D-06. 4 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.85D-13 5.42D-08. 3 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 2.58D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.343 3.310 163.181 -5.712 0.153 104.308 312.034 3.541 281.637 -15.958 -7.992 191.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795.100S 2017-05-13T18:17:37.000+02:00 -18.94501 -18.90021 -14.28662 -10.16614 -10.10751 -10.10461 -10.09813 -10.09093 -10.08710 -10.05366 -10.04915 -10.04856 -10.03130 -10.02770 -10.00439 -10.00183 -1.14336 -1.08489 -1.07198 -0.92286 -0.84693 -0.84248 -0.82710 -0.82514 -0.81157 -0.75797 -0.74971 -0.74216 -0.68388 -0.67830 -0.64681 -0.61594 -0.61179 -0.60885 -0.56951 -0.56832 -0.55733 -0.54435 -0.53879 -0.53118 -0.52604 -0.51924 -0.50798 -0.50502 -0.50366 -0.49964 -0.49341 -0.48233 -0.48047 -0.47231 -0.46798 -0.45888 -0.45205 -0.44214 -0.43479 -0.42887 -0.40407 -0.36643 -0.35919 -0.34182 -0.18971 -0.17793 -0.16746 -0.13229 -0.09172 -0.08382 -0.07840 -0.07150 -0.05044 -0.03695 -0.02689 -0.02106 -0.00921 -0.00645 -0.00477 -0.00187 0.00214 0.00980 0.01469 0.02060 0.02733 0.03499 0.03942 0.04506 0.04873 0.05387 0.05861 0.06094 0.06420 0.06925 0.07716 0.08182 0.08519 0.09626 0.11240 0.11480 0.12601 0.13132 0.13436 0.14517 0.14617 0.15651 0.16345 0.16478 0.16983 0.17246 0.17841 0.18218 0.18533 0.19690 0.20805 0.21491 0.22062 0.23564 0.25336 0.25710 0.26638 0.27384 0.28288 0.28959 0.29461 0.30880 0.31371 0.32682 0.34713 0.35564 0.36240 0.37386 0.38681 0.40716 0.43284 0.44279 0.44707 0.45348 0.49691 0.51036 0.52022 0.54119 0.54911 0.57062 0.58831 0.60784 0.62947 0.64766 0.69251 0.70198 0.72120 0.73217 0.76809 0.78687 0.79696 0.80769 0.81157 0.81977 0.84121 0.87559 0.88064 0.91403 0.92942 0.93511 0.95103 0.96011 0.96914 0.97377 0.98340 1.00005 1.00883 1.01154 1.02013 1.04619 1.05254 1.05652 1.07628 1.10167 1.12380 1.13493 1.16212 1.18875 1.21323 1.22446 1.32211 1.45939 1.57858 1.64591 22.17262 22.26395 22.37905 22.41762 22.42837 22.44068 22.47926 22.49870 22.52086 22.52549 22.55942 22.58510 22.67799 31.33762 41.40593 41.42855 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 O O N 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 H H -0.339183 -0.164671 -0.231025 0.368752 -0.599825 -0.582827 -0.570924 0.120937 -0.552411 0.394546 0.463022 -0.529382 -0.812667 -0.796761 0.246561 -0.732463 0.277000 0.266070 0.277833 0.271554 0.250019 0.316087 0.290357 0.254719 0.281329 0.269290 0.264490 0.236945 0.278149 0.252061 0.249496 0.257001 0.229091 0.274054 0.273826 0.248948 1.00000 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 O O N C C C C C C C C C C C C C -0.339183 -0.164671 -0.231025 0.368752 0.221078 0.254833 0.255482 0.120937 -0.283121 0.394546 0.463022 -0.264892 -0.045512 -0.061173 0.246561 0.064365 1.00000 -4.64115060e-01 2.42205794e+00 -6.42271379e-01 1.86343269e+02 3.30981369e+00 1.63180935e+02 -5.71192812e+00 1.53224637e-01 1.04308215e+02 -12.4438 -3.9812 0.0005 0.0007 0.0007 5.7003 13.7805 45.1858 56.3036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1712 45.1367 56.2652 67.0529 76.1278 84.3839 120.4879 166.4717 174.3745 186.3198 198.9970 207.9930 246.1635 260.7392 271.0487 306.1399 314.5578 332.7264 355.2270 371.5494 377.6926 418.9912 424.2434 472.4105 513.6068 537.8060 544.6748 562.8927 580.0185 590.1932 625.9346 682.6659 756.7573 772.7557 815.9776 854.4261 887.0393 912.1763 917.9058 926.4718 973.1333 982.0354 998.6172 1028.6072 1034.1399 1040.8532 1047.2792 1054.8835 1101.9437 1107.6965 1108.2535 1142.5893 1207.8317 1210.1826 1219.0383 1240.6964 1256.8953 1299.3866 1370.7291 1389.1712 1402.7513 1406.4445 1412.4289 1413.9667 1419.2181 1445.1174 1446.3624 1447.3158 1449.4553 1455.4707 1466.4514 1467.2856 1471.1691 1473.9497 1477.8195 1481.1144 1489.5312 1493.4499 1508.8436 1580.9716 1620.2464 1706.0807 2990.1234 2991.0456 3007.1503 3027.0257 3033.0955 3040.0441 3072.3451 3074.3303 3095.8316 3097.4784 3105.3714 3141.5981 3142.2618 3144.4967 3145.2362 3150.3246 3159.5663 3166.1931 3181.4947 3198.9935 1.0228 3.4644 3.5010 2.2781 1.3475 3.2624 3.0665 1.3637 1.4379 2.0103 2.9464 2.3111 1.1083 2.7782 2.6574 3.1633 3.5203 3.6776 1.0611 3.3881 3.8657 2.6389 2.7057 4.4820 3.6858 3.4067 3.3413 3.0543 4.5618 3.6360 4.6874 4.2909 5.3681 4.4218 6.5660 1.4517 3.9469 2.0370 1.5972 2.9646 3.3499 2.6080 1.5471 1.4554 1.6391 1.1938 1.5316 1.5822 1.7465 2.0031 1.4211 2.7703 1.7600 1.7488 1.7895 2.0243 1.7971 3.4321 6.5412 1.2147 1.2496 1.2730 1.2514 1.1935 1.7559 1.1268 1.1119 1.1171 1.1139 1.3737 1.0989 1.0619 1.0855 1.1016 1.1284 1.0988 1.0554 1.3353 1.0660 6.2327 6.4666 10.5891 1.0383 1.0380 1.0393 1.0320 1.0324 1.0349 1.0969 1.0973 1.0942 1.0998 1.0991 1.1053 1.0929 1.1050 1.1020 1.1051 1.1061 1.1058 1.0909 1.1009 0.0000 0.0042 0.0065 0.0060 0.0046 0.0137 0.0262 0.0223 0.0258 0.0411 0.0687 0.0589 0.0396 0.1113 0.1150 0.1747 0.2052 0.2399 0.0789 0.2756 0.3249 0.2729 0.2869 0.5893 0.5729 0.5805 0.5840 0.5702 0.9042 0.7462 1.0820 1.1782 1.8113 1.5557 2.5758 0.6244 1.8298 0.9986 0.7929 1.4993 1.8691 1.4819 0.9090 0.9073 1.0328 0.7620 0.9897 1.0373 1.2495 1.4481 1.0284 2.1309 1.5128 1.5090 1.5668 1.8360 1.6727 3.4142 7.2412 1.3812 1.4487 1.4836 1.4709 1.4059 2.0838 1.3864 1.3705 1.3787 1.3788 1.7145 1.3923 1.3470 1.3842 1.4100 1.4520 1.4202 1.3797 1.7547 1.4299 9.1786 10.0020 18.1596 5.4694 5.4713 5.5374 5.5712 5.5960 5.6353 6.1002 6.1106 6.1788 6.2172 6.2450 6.4275 6.3580 6.4376 6.4228 6.4621 6.5057 6.5314 6.5060 6.6377 0.8439 2.9842 1.2296 0.2476 0.1189 1.2361 5.3879 0.9047 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