Gaussian 09 GINC-KIMIK2121 CBGUSER 000002789 EM64L-G09RevD.01 13-Apr-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 287.6363999999998 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,8,15,11,7,6,10,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s4s8;s3s5s8;s4;s6;s7;s5;s1s12;s13s15;s11;s11;s17;s18;s19s20;s8;s8;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21975.inp" -scrdir="/scratch/" chk=000002789.chk nprocshared=8 mem=21GB #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 000002789 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 16 16 14 14 12 12 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 34.9688527 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 8 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 15 9 10 6 9 11 7 10 14 7 12 13 9 10 22 23 17 18 15 24 16 25 26 27 28 16 29 19 30 20 31 21 32 21 33 34 1.7201 1.233 1.233 1.4466 1.3988 1.4456 1.4396 1.3953 1.4636 1.4195 1.4186 1.4158 1.4985 1.4995 1.0966 1.0944 1.3899 1.3898 1.3928 1.0899 1.3941 1.0879 1.0945 1.0944 1.0945 1.3822 1.0867 1.395 1.0862 1.3948 1.0847 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 10 4 4 7 5 5 6 9 9 9 10 10 22 2 2 4 3 3 5 4 4 17 6 6 15 7 7 16 5 5 5 26 26 27 1 1 12 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 11 11 10 14 14 7 12 12 6 13 13 10 22 23 22 23 23 4 8 8 5 8 8 17 18 18 15 24 24 16 25 25 26 27 28 27 28 28 12 16 16 15 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 123.4518 117.2379 119.3044 124.1664 118.201 117.4048 124.4835 117.3739 118.1329 124.5679 117.3073 118.1042 109.4626 108.6043 112.047 108.7735 111.7797 106.0273 125.8801 119.0512 115.0329 124.6811 119.725 115.5832 119.6553 119.633 120.7118 122.2856 120.1208 117.5619 122.2782 121.1055 116.5772 110.5534 109.1117 110.5753 110.9013 107.7543 107.9065 120.3055 120.2271 119.4672 119.6293 119.2742 121.0895 119.6449 123.0338 117.2191 119.6474 123.2523 116.9625 119.9968 120.0335 119.9653 119.9986 120.0497 119.9451 120.0006 120.0028 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 11 11 6 6 11 11 6 6 9 9 10 10 14 14 7 7 14 14 7 7 7 10 10 10 4 4 12 12 4 4 7 7 5 5 6 6 10 10 22 22 23 23 9 9 22 22 23 23 4 4 18 18 4 4 17 17 6 6 24 24 7 7 25 25 1 1 12 12 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 14 14 14 14 14 14 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 7 12 2 8 2 8 17 18 17 18 6 13 6 13 3 8 3 8 26 27 28 26 27 28 5 13 5 13 15 24 15 24 16 25 16 25 2 4 2 4 2 4 3 5 3 5 3 5 19 30 19 30 20 31 20 31 1 16 1 16 15 29 15 29 13 29 13 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -39.48 141.6743 139.6241 -39.2216 172.4086 -5.3816 -6.678 175.5318 -30.001 149.9467 149.1418 -30.9104 38.048 -143.6409 -147.5894 30.7217 179.4486 0.6474 5.0447 -173.7564 38.4776 -83.7417 157.7266 -146.7754 91.0053 -27.5264 3.2702 -175.0286 -177.8922 3.809 176.2324 -5.8671 -2.6886 175.2118 178.9489 1.2996 -2.6277 179.723 -100.8404 77.1115 17.7868 -164.2613 134.5707 -47.4775 107.4693 -73.6659 -11.0528 167.812 -127.7863 51.0785 179.958 -3.8229 0.0108 176.2299 -179.9451 -4.3458 0.0021 175.6014 -179.6818 0.1349 2.3667 -177.8166 0.0723 -178.9766 177.8219 -1.2271 -178.9844 0.0469 1.1988 -179.77 -0.0165 179.2168 -176.4524 2.7809 -0.0092 179.0595 -175.8807 3.1879 0.0095 -179.9607 -179.2243 0.8055 0.0034 179.9736 -179.0662 0.904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10908 LenP2D= 35521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00807 0.01142 0.01262 0.01378 0.01413 0.01498 0.01601 0.01732 0.01793 0.01993 0.02016 0.02032 0.02077 0.02152 0.02156 0.02157 0.02172 0.02174 0.02196 0.02217 0.02226 0.02241 0.02265 0.02290 0.02560 0.03153 0.06309 0.07309 0.07425 0.07740 0.09512 0.10789 0.14866 0.15834 0.15999 0.15999 0.16000 0.16000 0.16002 0.16010 0.16014 0.16038 0.16154 0.18475 0.19710 0.21241 0.22000 0.22007 0.22463 0.23589 0.24067 0.24549 0.24636 0.24799 0.24916 0.24951 0.25008 0.26157 0.29737 0.31135 0.31420 0.31755 0.34107 0.34271 0.34306 0.34327 0.34374 0.34825 0.35066 0.35211 0.35252 0.35265 0.35285 0.35294 0.35552 0.36299 0.36585 0.38860 0.39883 0.40093 0.40268 0.42331 0.42464 0.42710 0.44480 0.45415 0.46121 0.46430 0.46617 0.46659 0.47819 0.47919 0.50257 0.86584 0.89851 RFO step: Lambda=-2.49193155D-07. 1 2 3 0.00165156 0.00000190 0.00000000 0.00000168 0.00000025 0.00000025 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.44091 2.37722 2.38389 2.72065 2.68112 2.75290 2.70219 2.66255 2.80116 2.70459 2.68634 2.68794 2.88893 2.89082 2.07505 2.08937 2.67558 2.67328 2.64560 2.06536 2.65693 2.06704 2.08148 2.09066 2.08002 2.66391 2.06566 2.66636 2.06936 2.66847 2.06447 2.67300 2.06984 2.67168 2.06972 2.06980 2.13906 2.05171 2.08952 2.14952 2.08000 2.04142 2.14834 2.05190 2.08243 2.13925 2.07283 2.07055 1.91645 1.88022 1.93612 1.88071 1.93166 1.91714 2.14048 2.13687 2.00530 2.12439 2.14510 2.01350 2.07414 2.11077 2.09828 2.09715 2.08040 2.10545 2.12972 2.07708 2.07638 1.91191 1.95490 1.88035 1.91311 1.92431 1.87883 2.07802 2.08156 2.12360 2.06248 2.11057 2.11007 2.09209 2.08945 2.10164 2.08617 2.09570 2.10113 2.09808 2.08741 2.09766 2.10390 2.08400 2.09528 2.08779 2.09739 2.09799 -0.85590 2.32037 2.36773 -0.73918 -3.07796 0.09813 -0.02013 -3.12722 -0.90462 2.23344 2.31660 -0.82853 0.84482 -2.33310 -2.46952 0.63576 3.03152 -0.13052 0.05912 -3.10293 0.68293 -1.44371 2.77644 -2.62081 1.53573 -0.52731 0.02392 -3.08140 3.13026 0.02494 3.07840 -0.04265 -0.02987 3.13226 -3.10807 0.03684 -0.00135 -3.13962 -1.87384 1.23334 0.16982 -3.00619 2.26866 -0.90735 1.90272 -1.21816 -0.14063 3.02168 -2.23715 0.92516 3.12948 -0.01753 -0.00860 3.12757 -3.13783 0.02437 0.00018 -3.12081 -3.13437 0.01100 -0.01361 3.13175 -0.01735 3.13626 3.12092 -0.00866 -3.12523 0.00435 0.01258 -3.14103 0.00915 3.14113 -3.12699 0.00499 0.00776 -3.13505 3.12868 -0.01413 -0.00129 3.13551 -3.13321 0.00359 -0.00723 3.13916 3.13560 -0.00120 -0.00005 0.00011 0.00018 -0.00009 0.00006 -0.00004 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00004 -0.00004 -0.00001 0.00007 0.00002 -0.00010 0.00000 0.00001 -0.00001 -0.00003 -0.00004 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0.00009 0.00003 0.00012 -0.00070 -0.00008 -0.00060 0.00002 -0.00075 -0.00012 0.00015 0.00020 0.00005 0.00010 0.00020 0.00025 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00011 0.00011 0.00002 0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00006 -0.00002 0.00005 0.00000 0.00006 0.00000 0.00003 0.00004 0.00007 0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00025 0.00013 0.00025 -0.00029 0.00004 -0.00001 -0.00004 -0.00004 0.00008 -0.00002 -0.00003 0.00005 0.00000 -0.00002 -0.00006 0.00001 -0.00003 -0.00010 0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00011 -0.00001 0.00004 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00031 0.00018 -0.00044 0.00017 0.00013 -0.00020 -0.00005 0.00011 -0.00008 -0.00003 0.00008 -0.00006 0.00020 0.00002 -0.00007 -0.00005 -0.00025 0.00016 -0.00039 0.00018 0.00018 -0.00022 -0.00004 0.00021 0.00012 -0.00028 0.00015 0.00020 -0.00012 -0.00009 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-0.00370 -0.00318 -0.00316 -0.00306 -0.00015 0.00018 -0.00077 -0.00044 -0.00028 -0.00020 0.00031 0.00038 0.00057 0.00056 0.00026 0.00024 -0.00016 -0.00034 0.00000 -0.00018 0.00002 -0.00016 -0.00127 0.00133 -0.00147 0.00112 -0.00134 0.00125 0.00005 0.00026 -0.00004 0.00016 -0.00010 0.00011 0.00000 0.00021 0.00001 0.00001 -0.00007 -0.00007 0.00006 -0.00014 0.00007 -0.00013 -0.00019 0.00000 -0.00019 0.00000 0.00007 0.00001 -0.00014 -0.00020 0.00002 0.00007 -0.00019 -0.00015 -0.00005 -0.00009 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00000 3.44060 2.37737 2.38418 2.72032 2.68115 2.75296 2.70216 2.66240 2.80124 2.70457 2.68629 2.68796 2.88889 2.89076 2.07500 2.08941 2.67552 2.67315 2.64564 2.06540 2.65692 2.06709 2.08145 2.09065 2.08002 2.66403 2.06565 2.66643 2.06935 2.66851 2.06451 2.67301 2.06987 2.67168 2.06975 2.06978 2.13944 2.05191 2.08897 2.14971 2.08012 2.04120 2.14833 2.05202 2.08230 2.13930 2.07280 2.07051 1.91680 1.88025 1.93602 1.88067 1.93138 1.91719 2.14005 2.13706 2.00553 2.12412 2.14506 2.01376 2.07423 2.11048 2.09847 2.09740 2.08031 2.10529 2.12989 2.07688 2.07641 1.91177 1.95484 1.88047 1.91320 1.92442 1.87871 2.07793 2.08181 2.12344 2.06239 2.11050 2.11023 2.09197 2.08936 2.10185 2.08608 2.09560 2.10131 2.09807 2.08735 2.09772 2.10389 2.08397 2.09533 2.08783 2.09740 2.09795 -0.85513 2.32175 2.36802 -0.73827 -3.07873 0.09752 -0.02038 -3.12731 -0.90659 2.23157 2.31411 -0.83092 0.84512 -2.33313 -2.46857 0.63637 3.03311 -0.13149 0.06004 -3.10455 0.67911 -1.44752 2.77274 -2.62400 1.53257 -0.53037 0.02378 -3.08121 3.12949 0.02450 3.07812 -0.04286 -0.02957 3.13265 -3.10750 0.03740 -0.00109 -3.13938 -1.87400 1.23300 0.16982 -3.00637 2.26868 -0.90750 1.90145 -1.21683 -0.14210 3.02280 -2.23849 0.92642 3.12953 -0.01727 -0.00865 3.12774 -3.13793 0.02448 0.00018 -3.12060 -3.13436 0.01101 -0.01368 3.13169 -0.01730 3.13612 3.12099 -0.00878 -3.12542 0.00435 0.01239 -3.14103 0.00922 3.14114 -3.12713 0.00479 0.00779 -3.13498 3.12849 -0.01428 -0.00133 3.13542 -3.13320 0.00356 -0.00722 3.13921 3.13555 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000025 0.006410 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.795928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 8 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 15 9 10 6 9 11 7 10 14 7 12 13 9 10 22 23 17 18 15 24 16 25 26 27 28 16 29 19 30 20 31 21 32 21 33 34 1.8209 1.258 1.2615 1.4397 1.4188 1.4568 1.4299 1.409 1.4823 1.4312 1.4215 1.4224 1.5288 1.5298 1.0981 1.1056 1.4159 1.4146 1.4 1.0929 1.406 1.0938 1.1015 1.1063 1.1007 1.4097 1.0931 1.411 1.0951 1.4121 1.0925 1.4145 1.0953 1.4138 1.0952 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 7 7 10 4 4 7 5 5 6 9 9 9 10 10 22 2 2 4 3 3 5 4 4 17 6 6 15 7 7 16 5 5 5 26 26 27 1 1 12 13 13 15 11 11 19 11 11 20 17 17 21 18 18 21 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 11 11 10 14 14 7 12 12 6 13 13 10 22 23 22 23 23 4 8 8 5 8 8 17 18 18 15 24 24 16 25 25 26 27 28 27 28 28 12 16 16 15 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 122.5591 117.5545 119.7204 123.1585 119.175 116.965 123.0908 117.5653 119.3146 122.5699 118.7645 118.6338 109.8043 107.7289 110.9317 107.7566 110.6762 109.8441 122.6405 122.4335 114.8951 121.7188 122.9051 115.3651 118.8392 120.938 120.2225 120.1577 119.1981 120.6336 122.0237 119.0082 118.9678 109.5446 112.0073 107.736 109.6129 110.2546 107.6492 119.0616 119.2648 121.6732 118.1715 120.9266 120.8982 119.868 119.7164 120.4149 119.5286 120.0748 120.3859 120.2111 119.5997 120.1869 120.5448 119.4047 120.0506 119.6216 120.1719 120.2059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 9 9 11 11 6 6 11 11 6 6 9 9 10 10 14 14 7 7 14 14 7 7 7 10 10 10 4 4 12 12 4 4 7 7 5 5 6 6 10 10 22 22 23 23 9 9 22 22 23 23 4 4 18 18 4 4 17 17 6 6 24 24 7 7 25 25 1 1 12 12 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 14 14 14 14 14 14 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 7 12 2 8 2 8 17 18 17 18 6 13 6 13 3 8 3 8 26 27 28 26 27 28 5 13 5 13 15 24 15 24 16 25 16 25 2 4 2 4 2 4 3 5 3 5 3 5 19 30 19 30 20 31 20 31 1 16 1 16 15 29 15 29 13 29 13 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -49.0397 132.9473 135.6612 -42.3518 -176.3541 5.6224 -1.1533 -179.1768 -51.8307 127.9667 132.7312 -47.4714 48.4044 -133.6766 -141.493 36.4261 173.6933 -7.4784 3.3871 -177.7846 39.1293 -82.7183 159.0783 -150.1616 87.9909 -30.2125 1.3706 -176.551 179.3505 1.4288 176.3793 -2.4439 -1.7116 179.4653 -178.0794 2.111 -0.0774 -179.887 -107.3631 70.665 9.7297 -172.2422 129.9848 -51.9871 109.0176 -69.7952 -8.0578 173.1294 -128.1792 53.0079 179.3059 -1.0045 -0.493 179.1966 -179.7844 1.3963 0.0102 -178.8091 -179.5861 0.6302 -0.7801 179.4363 -0.9944 179.6943 178.8153 -0.496 -179.0624 0.2491 0.7209 -179.9676 0.5244 179.9735 -179.163 0.2861 0.4448 -179.6254 179.2603 -0.8098 -0.0736 179.6516 -179.5196 0.2057 -0.414 179.8608 179.6566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,8,15,11,7,6,10,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s4s8;s3s5s8;s4;s6;s7;s5;s1s12;s13s15;s11;s11;s17;s18;s19s20;s8;s8;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.416880 0.000000 8.121634 3.739677 0.000000 5.141840 2.344911 4.152738 0.000000 5.989094 4.063149 2.329215 3.056132 0.000000 4.039458 3.655833 4.330644 1.446601 2.531122 0.000000 4.553391 4.301832 3.647449 2.536338 1.439615 1.419540 0.000000 6.587312 2.358058 2.366945 2.444605 2.449961 2.836845 2.855901 0.000000 6.355827 1.233021 3.296107 1.398778 3.057256 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0.75532 0.51723 0.91936 0.85352 0.85413 -0.02871 0.18270 0.19132 1.17438 0.81408 0.75566 0.52866 0.93414 0.84553 0.84618 0.07725 0.15737 0.11726 1.17438 0.81412 0.75572 0.52382 0.94383 0.83961 0.84293 0.13422 0.10651 0.11310 0.50479 0.19873 0.50912 0.22057 0.51149 0.17775 0.51709 0.22791 0.51390 0.24504 0.51568 0.25003 0.50655 0.20706 0.51517 0.22342 0.51848 0.20531 0.51433 0.20673 0.52004 0.24335 0.51965 0.24212 0.52001 0.24364 0.5992 -5.0343 -0.6592 5.1125 -113.6302 -151.1570 -122.3071 -10.3119 -2.5501 6.4348 15.4012 -22.1255 6.7243 -10.3119 -2.5501 6.4348 -41.7562 29.1163 -16.4295 -18.0379 -7.9544 -24.5421 6.0955 39.1450 -8.4610 -2.3893 -3823.4904 -3949.0445 -645.3027 -199.7630 -7.8957 -148.0878 100.8188 10.6532 92.9225 -1382.1174 -769.1228 -710.5797 92.2008 11.6426 37.5722 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 0 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,8,15,11,7,6,10,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s4s8;s3s5s8;s4;s6;s7;s5;s1s12;s13s15;s11;s11;s17;s18;s19s20;s8;s8;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.407775 0.000000 8.209612 3.995758 0.000000 5.222185 2.349631 4.187086 0.000000 6.075699 4.159851 2.333560 2.987155 0.000000 4.116823 3.661843 4.362127 1.439705 2.509282 0.000000 4.646894 4.370497 3.644888 2.524095 1.429938 1.431208 0.000000 6.622777 2.445897 2.455251 2.485185 2.484345 2.845267 2.857346 0.000000 6.389301 1.257972 3.413615 1.418787 3.074752 2.506845 3.145782 1.528754 0.000000 6.979876 3.393920 1.261503 3.081159 1.408959 3.127964 2.496762 1.529756 2.502385 0.000000 5.422704 2.827115 5.408777 1.456771 4.233060 2.476962 3.701625 3.845207 2.486863 4.409240 0.000000 2.784241 4.681402 5.743414 2.446981 3.790543 1.421547 2.461987 4.056013 3.641048 4.493817 2.920842 0.000000 4.096246 5.759974 4.670128 3.797789 2.454679 2.454113 1.422398 4.087995 4.518602 3.647032 4.829636 2.809016 0.000000 6.881308 5.409912 2.756430 4.300759 1.482308 3.757239 2.511671 3.846284 4.439187 2.465047 5.372906 4.904436 2.946427 0.000000 1.820850 5.981371 6.408537 3.737404 4.254897 2.445488 2.826090 4.977663 4.858909 5.191142 4.258851 1.399992 2.415668 5.108498 0.000000 2.795041 6.462179 5.982803 4.291530 3.759782 2.854522 2.474058 5.019934 5.242633 4.875744 5.075756 2.453505 1.405987 4.311748 1.409681 0.000000 5.452001 4.007692 5.994166 2.473179 4.564109 3.013771 4.011689 4.862370 3.635052 5.057444 1.415857 3.296642 4.947774 5.398923 4.386688 5.122137 0.000000 6.090227 2.911414 6.322209 2.498469 5.448552 3.623511 4.936953 4.513289 3.050670 5.382752 1.414640 3.828466 6.058269 6.673309 5.197808 6.189193 2.454026 0.000000 6.132143 4.962094 7.304385 3.769255 5.958787 4.356915 5.396686 6.170657 4.833016 6.423088 2.446482 4.388588 6.241881 6.715944 5.398054 6.258789 1.410977 2.830621 0.000000 6.710485 4.125084 7.571083 3.783958 6.656433 4.798156 6.113691 5.898356 4.408481 6.678545 2.442187 4.802979 7.152914 7.771757 6.077785 7.158866 2.823291 1.412091 2.444684 0.000000 6.731388 5.014667 8.008194 4.284421 6.878896 5.099943 6.311502 6.612343 5.150090 7.130563 2.827861 5.041142 7.237367 7.797936 6.168295 7.193846 2.449528 2.453976 1.414493 1.413792 0.000000 7.608889 2.544141 2.554268 3.386905 3.383815 3.918276 3.928492 1.098067 2.136633 2.137869 4.616331 5.077082 5.110571 4.597606 6.014709 6.057356 5.717863 5.060302 6.955443 6.424927 7.262718 0.000000 5.925179 3.217870 3.214749 2.727860 2.734087 2.649333 2.668662 1.105648 2.183405 2.181057 4.131708 3.602667 3.650206 4.137261 4.364359 4.413148 5.171074 4.777993 6.491409 6.183748 6.925701 1.803462 0.000000 2.915085 4.670538 6.451064 2.641103 4.678080 2.175124 3.449650 4.542378 3.840446 5.211020 2.653147 1.092939 3.901951 5.856595 2.171131 3.443007 3.134632 3.216729 3.980322 4.049565 4.378739 5.471175 4.138807 0.000000 4.954068 6.468657 4.662204 4.690051 2.657875 3.443695 2.174548 4.589181 5.242064 3.858541 5.779285 3.902778 1.093829 2.646829 3.406565 2.159384 5.842082 7.042107 7.141869 8.150697 8.200249 5.521326 4.205130 4.995715 0.000000 6.562597 5.863198 3.745338 4.452538 2.122002 3.805717 2.667812 4.575719 4.891468 3.333821 5.306023 4.783636 2.882780 1.101469 4.877633 4.079887 5.053089 6.685562 6.281844 7.650293 7.485230 5.433752 4.824694 5.728096 2.639723 0.000000 7.114144 6.218569 3.162372 5.111826 2.156443 4.392118 3.002470 4.341307 5.192802 2.994809 6.282191 5.416436 3.024724 1.106332 5.397668 4.381847 6.368223 7.561474 7.704338 8.711789 8.781643 5.016969 4.444989 6.438993 2.362045 1.804239 0.000000 7.876385 5.374778 2.345169 4.697323 2.098291 4.460250 3.380357 4.038601 4.600501 2.536745 5.705967 5.725140 4.014818 1.100698 6.085591 5.378739 5.743391 6.942902 7.006732 8.012575 8.048512 4.599360 4.569558 6.597358 3.735711 1.806712 1.781548 0.000000 2.934136 7.546107 6.824046 5.384206 4.633658 3.947605 3.464765 6.007961 6.319206 5.785707 6.129900 3.443471 2.179769 4.963490 2.182803 1.093098 6.089802 7.227827 7.153146 8.144685 8.116088 7.015683 5.347439 4.345304 2.497624 4.668136 4.848491 6.060192 0.000000 5.309018 4.459194 5.637778 2.681210 3.993340 2.820293 3.478679 4.849318 3.874836 4.731378 2.177371 3.233402 4.291947 4.608725 4.089544 4.567908 1.095060 3.443315 2.180471 3.918275 3.444042 5.790708 5.147739 3.406931 5.087137 4.119982 5.573041 5.006285 5.485646 0.000000 6.428089 2.543360 6.244065 2.728182 5.628828 3.895191 5.179426 4.216424 2.851201 5.334231 2.177990 4.150379 6.336105 6.966793 5.529046 6.506119 3.443505 1.092469 3.923008 2.179018 3.444556 4.587040 4.432931 3.547208 7.304045 7.138043 7.782335 7.214525 7.552179 4.344200 0.000000 6.489332 5.927365 7.921261 4.643437 6.480269 5.051549 5.934234 7.012541 5.749504 7.087928 3.437046 5.032765 6.639856 7.038697 5.852135 6.616462 2.171933 3.925917 1.095314 3.439638 2.181413 7.837780 7.339198 4.719250 7.469457 6.454450 8.025670 7.324413 7.417653 2.506393 5.018280 0.000000 7.436962 4.650437 8.356837 4.665830 7.593954 5.719358 7.064469 6.584425 5.108567 7.497900 3.432380 5.665980 8.111806 8.762004 6.936733 8.078298 3.918520 2.170771 3.438777 1.095249 2.179266 6.988199 6.851920 4.822527 9.123878 8.694138 9.687731 8.974692 9.055317 5.013472 2.502489 4.347600 0.000000 7.469097 6.006588 9.051617 5.379697 7.937683 6.165154 7.366174 7.695720 6.220407 8.203853 3.923150 6.021415 8.242660 8.802337 7.076023 8.132001 3.442090 3.445728 2.181232 2.180966 1.095290 8.319386 8.014169 5.308261 9.201219 8.433893 9.798192 9.030917 9.008130 4.349951 4.349062 2.515731 2.513305 0.000000 0.2931177 0.2781611 0.1678552 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10892 LenP2D= 35335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.51D-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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.86355202944 -1335.48478858228 0.378763447164 -1336.12734734844 -0.642558766166 -1336.23371025051 -0.106362902068 -1336.28961773987 -0.055907489353 -1336.29565813755 -0.006040397681 -1336.29647010334 -0.000811965798 -1336.29656851665 -0.000098413302 -1336.29659658649 -0.000028069839 -1336.29672008150 -0.000123495013 -1336.29671845660 0.000001624900 -1336.29672085226 -0.000002395657 -1336.29672080165 0.000000050601 -1336.29672095553 -0.000000153871 -1336.29672096047 -0.000000004949 -1336.29672096090 -0.000000000428 -1336.29672096097 -0.000000000065 -1336.29672096096 0.000000000007 -1336.29672096 18 1.331897692209e+03 -6.640043478371e+03 2.219024275295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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. 2.35738873e-01 -1.98064656e+00 -2.59331245e-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 17 8 8 7 7 6 6 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 -0.019015732 -0.038497803 0.012941625 -0.028724708 0.029143574 -0.003749916 0.025621781 0.029216838 -0.020937639 -0.001098236 -0.013606065 -0.006902998 -0.013649890 -0.007155940 -0.004699420 -0.006620376 0.003357932 0.007936912 0.012458908 0.011215505 -0.005046251 0.004143216 -0.004453902 0.019442096 0.023539011 -0.013608331 0.005905016 -0.011315877 -0.018353592 0.016667210 0.020456675 0.003731175 0.005536482 -0.005919860 0.002959356 0.009166354 0.004195620 -0.001651082 0.001836947 0.003539065 0.000402560 -0.004499278 0.001413045 0.031843506 -0.005452853 0.019645242 -0.004674308 -0.008759487 -0.002284600 -0.008257866 -0.019570297 -0.013433369 0.008200809 0.017578257 -0.002418951 -0.005114102 -0.005317570 -0.006065062 0.001940260 0.001182548 -0.015465168 -0.001211529 -0.003835239 -0.000784467 0.003439402 -0.004252600 0.001075942 -0.009442449 0.001780962 -0.003306644 0.003294747 -0.001227635 0.002954970 0.003934909 -0.001614073 -0.000707592 -0.004816230 -0.001821937 0.008900773 -0.003134174 -0.002340277 -0.001110158 0.006036538 0.002513035 0.001939045 -0.004835422 -0.000578848 0.006544400 -0.001488985 0.001284075 0.006100826 0.003076739 0.000026743 -0.000735325 -0.004358474 -0.004308695 -0.003561261 0.003750053 0.002994897 -0.006311246 -0.000883650 -0.001878145 0.038497803 0.011125446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.31722673120 -1336.31725440549 -0.000027674295 -1336.31725272940 0.000001676087 -1336.31725464786 -0.000001918459 -1336.31725466327 -0.000000015405 -1336.31725467319 -0.000000009924 -1336.31725467406 -0.000000000868 -1336.31725467417 -0.000000000112 -1336.31725467413 0.000000000042 -1336.31725467 9 1.330756880765e+03 -6.598470420125e+03 2.198970963154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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. (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 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97469 1.01017 1.08960 0.92771 1.79970 1.78758 1.80017 0.22754 0.22846 0.22792 0.88466 0.73067 0.88602 0.90123 0.66994 0.92938 1.13253 0.85915 0.97674 0.86002 1.20968 1.10882 1.05536 0.33910 0.28509 0.37861 1.13253 0.85916 0.97593 0.85808 1.06019 1.11346 1.19986 0.34029 0.29509 0.39538 1.15918 0.83095 0.81410 0.77211 0.97224 0.96873 1.14499 0.15257 0.09094 0.41457 1.15919 0.83101 0.81843 0.73366 1.09591 0.96908 1.01593 0.32282 0.07311 0.18528 1.17435 0.81394 0.75773 0.36207 0.87465 0.85057 0.85165 -0.08552 -0.03214 0.15406 1.17434 0.81397 0.75707 0.35942 0.89799 0.85610 0.82999 -0.07849 -0.05176 0.16311 1.17419 0.81408 0.72523 0.70471 0.85476 0.97599 0.88729 0.08656 0.29930 0.13997 1.17456 0.81404 0.79034 0.26570 0.89297 0.82303 0.75673 0.06792 0.08530 0.17449 1.17456 0.81406 0.78939 0.26291 0.79875 0.82582 0.84913 0.12160 0.07341 0.12706 1.17438 0.81403 0.76075 0.34937 0.80602 0.85868 0.90485 -0.13718 0.15096 -0.09796 1.17433 0.81398 0.75124 0.54123 0.93835 0.89175 0.80198 0.19005 -0.03918 0.21147 1.17435 0.81404 0.75184 0.55033 0.91685 0.90340 0.80422 0.16313 -0.00516 0.22166 1.17425 0.81436 0.73501 0.71099 0.88854 0.98795 0.81326 0.15080 0.23380 0.12900 1.17448 0.81395 0.74629 0.67646 0.90544 0.80715 0.82829 0.01358 -0.04615 0.20416 1.17437 0.81408 0.75116 0.55135 0.88662 0.93991 0.79439 0.02945 0.14193 0.18212 1.17438 0.81403 0.75371 0.53541 0.93832 0.80355 0.87606 0.12057 0.21179 0.13444 1.17438 0.81404 0.75583 0.53479 0.91050 0.79891 0.90472 0.01052 0.21089 0.21968 1.17441 0.81414 0.75580 0.52545 0.90905 0.79285 0.90319 -0.04173 0.22036 0.15581 1.17442 0.81414 0.75598 0.53382 0.92751 0.78805 0.88901 0.07923 0.20519 0.05387 1.17442 0.81416 0.75595 0.54012 0.93793 0.78382 0.87980 0.12092 0.18914 0.04519 0.50350 0.20480 0.50363 0.22453 0.50834 0.19541 0.51385 0.23627 0.51111 0.25289 0.51057 0.25717 0.50368 0.21454 0.51057 0.22715 0.51452 0.23283 0.51258 0.21860 0.51532 0.25388 0.51512 0.25272 0.51520 0.25182 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 Cl O O N N C C 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 -0.043286 -0.205105 -0.229983 -0.320377 -0.204421 0.278639 0.278258 -0.662080 0.154934 0.163292 0.416094 -0.275193 -0.294657 -0.637947 -0.123655 -0.265371 -0.362263 -0.334257 -0.209334 -0.221227 -0.241451 0.291695 0.271836 0.296258 0.249876 0.235996 0.232264 0.281773 0.262278 0.252650 0.268828 0.230793 0.232155 0.232986 0.00000 1.49492399e-01 -1.83429717e+00 -4.14999344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3800 -4.6623 -1.0548 4.7952 -113.9609 -154.7418 -120.8044 -10.2736 -1.2290 6.3596 15.8748 -24.9061 9.0314 -10.2736 -1.2290 6.3596 -60.8029 42.2651 -44.3808 -5.6142 -15.1528 -26.0254 -2.5431 40.2958 -17.5495 3.3636 -3783.7145 -3876.0492 -869.8969 -195.6740 -20.6500 -123.9828 220.9115 -0.6623 220.6655 -1398.5036 -774.1382 -761.5231 130.7617 19.1557 40.6112 0 -1336.3172547 7.444E-9 5.145E-5 11.8025094,-18.5170979,6.7145886,-7.6381887,-0.9137509,4.7281807 C01 [X(C16H13Cl1N2O2)] 0.1494924 -1.8342972 -0.4149993 @ 0.000013824 0.000054334 -0.000011346 -0.000085761 0.000071442 -0.000006697 0.000050836 0.000143225 -0.000115833 -0.000019733 -0.000154857 0.000031546 -0.000069169 -0.000083021 0.000017358 -0.000070419 0.000078719 0.000030184 0.000012113 0.000089410 -0.000067111 -0.000026565 0.000060822 0.000100880 0.000120879 -0.000003420 -0.000048683 0.000019841 -0.000169320 0.000181243 0.000027552 0.000026041 -0.000023162 0.000064365 -0.000015505 -0.000012725 -0.000053232 -0.000074832 0.000037735 0.000010417 0.000035880 -0.000073868 -0.000079597 -0.000068802 0.000036964 0.000069791 0.000019746 -0.000024346 -0.000000566 0.000006196 -0.000049240 -0.000018021 -0.000021287 0.000044118 -0.000030562 0.000009034 0.000037006 0.000005929 -0.000024358 -0.000047035 0.000002301 0.000003845 0.000003861 -0.000005143 -0.000013575 -0.000029781 0.000004867 -0.000017972 -0.000052374 -0.000018273 0.000012767 -0.000006809 0.000017932 0.000025182 -0.000008421 0.000002018 -0.000019479 0.000029166 0.000000510 0.000027618 0.000006071 -0.000000600 -0.000005558 0.000001370 0.000001092 0.000009688 -0.000009931 0.000009822 -0.000007382 0.000026133 0.000024618 0.000004904 -0.000010786 0.000011320 -0.000001778 -0.000009161 -0.000001284 -0.000000057 0.000016726 0.000008898 0.000002350 0.000006948 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,8,15,11,7,6,10,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s4s8;s3s5s8;s4;s6;s7;s5;s1s12;s13s15;s11;s11;s17;s18;s19s20;s8;s8;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000002789 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,8,15,11,7,6,10,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s4s8;s3s5s8;s4;s6;s7;s5;s1s12;s13s15;s11;s11;s17;s18;s19s20;s8;s8;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14071.inp" -scrdir="/scratch/" chk=000002789-Freq.chk nprocshared=8 mem=21GB #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 000002789 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 16 16 14 14 12 12 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 34.9688527 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000066 0.035754 0.007351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.339858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.4253961198 244 568 244 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 34 34 34 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 0 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,8,15,11,7,6,10,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s4s8;s3s5s8;s4;s6;s7;s5;s1s12;s13s15;s11;s11;s17;s18;s19s20;s8;s8;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.407775 0.000000 8.209611 3.995759 0.000000 5.222185 2.349630 4.187086 0.000000 6.075699 4.159850 2.333559 2.987155 0.000000 4.116823 3.661842 4.362127 1.439705 2.509282 0.000000 4.646894 4.370497 3.644888 2.524095 1.429938 1.431208 0.000000 6.622776 2.445896 2.455251 2.485185 2.484345 2.845266 2.857346 0.000000 6.389301 1.257972 3.413615 1.418786 3.074752 2.506844 3.145782 1.528754 0.000000 6.979876 3.393920 1.261502 3.081160 1.408959 3.127965 2.496762 1.529756 2.502386 0.000000 5.422704 2.827115 5.408777 1.456770 4.233060 2.476961 3.701625 3.845207 2.486863 4.409240 0.000000 2.784241 4.681402 5.743413 2.446982 3.790543 1.421547 2.461986 4.056012 3.641048 4.493816 2.920842 0.000000 4.096246 5.759974 4.670128 3.797789 2.454679 2.454114 1.422398 4.087995 4.518602 3.647032 4.829636 2.809016 0.000000 6.881309 5.409911 2.756430 4.300759 1.482308 3.757239 2.511671 3.846284 4.439187 2.465047 5.372906 4.904435 2.946428 0.000000 1.820850 5.981371 6.408537 3.737405 4.254897 2.445489 2.826090 4.977663 4.858909 5.191142 4.258851 1.399992 2.415668 5.108499 0.000000 2.795040 6.462179 5.982803 4.291531 3.759783 2.854522 2.474059 5.019934 5.242633 4.875744 5.075756 2.453505 1.405988 4.311748 1.409680 0.000000 5.452001 4.007692 5.994166 2.473179 4.564109 3.013770 4.011688 4.862369 3.635052 5.057444 1.415857 3.296642 4.947773 5.398923 4.386688 5.122136 0.000000 6.090227 2.911415 6.322210 2.498469 5.448552 3.623511 4.936953 4.513289 3.050670 5.382752 1.414641 3.828466 6.058269 6.673309 5.197808 6.189193 2.454026 0.000000 6.132143 4.962093 7.304385 3.769254 5.958786 4.356914 5.396685 6.170656 4.833015 6.423088 2.446481 4.388588 6.241881 6.715943 5.398054 6.258789 1.410977 2.830620 0.000000 6.710484 4.125084 7.571083 3.783958 6.656432 4.798155 6.113690 5.898355 4.408481 6.678545 2.442187 4.802979 7.152914 7.771757 6.077785 7.158866 2.823291 1.412091 2.444684 0.000000 6.731388 5.014667 8.008194 4.284420 6.878896 5.099942 6.311502 6.612342 5.150089 7.130563 2.827861 5.041143 7.237367 7.797936 6.168295 7.193846 2.449528 2.453976 1.414493 1.413792 0.000000 7.608889 2.544141 2.554269 3.386905 3.383815 3.918276 3.928493 1.098068 2.136633 2.137869 4.616331 5.077082 5.110571 4.597607 6.014710 6.057357 5.717863 5.060302 6.955443 6.424926 7.262718 0.000000 5.925178 3.217870 3.214748 2.727860 2.734087 2.649334 2.668662 1.105648 2.183405 2.181057 4.131708 3.602667 3.650206 4.137261 4.364359 4.413148 5.171073 4.777994 6.491409 6.183748 6.925701 1.803463 0.000000 2.915085 4.670538 6.451064 2.641103 4.678080 2.175124 3.449650 4.542378 3.840447 5.211020 2.653148 1.092940 3.901952 5.856595 2.171131 3.443006 3.134631 3.216729 3.980322 4.049565 4.378739 5.471175 4.138808 0.000000 4.954068 6.468657 4.662203 4.690052 2.657876 3.443696 2.174548 4.589182 5.242065 3.858542 5.779285 3.902777 1.093829 2.646830 3.406565 2.159385 5.842082 7.042108 7.141869 8.150697 8.200249 5.521327 4.205130 4.995715 0.000000 6.562597 5.863198 3.745338 4.452538 2.122002 3.805717 2.667812 4.575719 4.891468 3.333821 5.306022 4.783635 2.882779 1.101470 4.877633 4.079887 5.053088 6.685562 6.281844 7.650292 7.485229 5.433752 4.824693 5.728096 2.639723 0.000000 7.114144 6.218569 3.162372 5.111827 2.156444 4.392119 3.002471 4.341307 5.192803 2.994809 6.282191 5.416435 3.024724 1.106332 5.397668 4.381847 6.368223 7.561475 7.704337 8.711789 8.781643 5.016970 4.444989 6.438993 2.362045 1.804239 0.000000 7.876385 5.374778 2.345169 4.697324 2.098291 4.460250 3.380357 4.038601 4.600502 2.536745 5.705967 5.725139 4.014818 1.100697 6.085591 5.378739 5.743391 6.942903 7.006732 8.012575 8.048513 4.599361 4.569557 6.597359 3.735711 1.806712 1.781548 0.000000 2.934136 7.546106 6.824045 5.384206 4.633658 3.947605 3.464765 6.007960 6.319205 5.785707 6.129900 3.443471 2.179769 4.963490 2.182803 1.093098 6.089802 7.227827 7.153145 8.144685 8.116088 7.015683 5.347439 4.345304 2.497624 4.668136 4.848491 6.060191 0.000000 5.309019 4.459194 5.637778 2.681211 3.993340 2.820293 3.478679 4.849318 3.874836 4.731379 2.177371 3.233402 4.291947 4.608725 4.089544 4.567908 1.095060 3.443316 2.180471 3.918275 3.444043 5.790708 5.147739 3.406932 5.087138 4.119981 5.573041 5.006285 5.485646 0.000000 6.428090 2.543360 6.244066 2.728182 5.628828 3.895191 5.179427 4.216424 2.851201 5.334232 2.177991 4.150380 6.336106 6.966793 5.529047 6.506120 3.443506 1.092470 3.923008 2.179018 3.444555 4.587041 4.432931 3.547209 7.304046 7.138044 7.782336 7.214526 7.552180 4.344201 0.000000 6.489333 5.927365 7.921261 4.643438 6.480269 5.051549 5.934233 7.012541 5.749504 7.087928 3.437046 5.032765 6.639856 7.038697 5.852136 6.616462 2.171933 3.925917 1.095314 3.439638 2.181413 7.837780 7.339198 4.719250 7.469458 6.454450 8.025671 7.324413 7.417653 2.506393 5.018280 0.000000 7.436962 4.650437 8.356837 4.665830 7.593954 5.719357 7.064469 6.584425 5.108567 7.497900 3.432380 5.665980 8.111806 8.762004 6.936733 8.078298 3.918520 2.170770 3.438776 1.095249 2.179265 6.988199 6.851920 4.822527 9.123878 8.694137 9.687731 8.974692 9.055317 5.013472 2.502488 4.347600 0.000000 7.469097 6.006587 9.051617 5.379697 7.937683 6.165153 7.366173 7.695720 6.220407 8.203853 3.923150 6.021415 8.242659 8.802337 7.076023 8.132000 3.442090 3.445728 2.181232 2.180966 1.095290 8.319386 8.014169 5.308261 9.201219 8.433892 9.798192 9.030917 9.008130 4.349950 4.349061 2.515731 2.513305 0.000000 C16H13ClN2O2 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 0 287.6363999999998 AuxInfo=1/0/N:14,21,19,20,17,18,16,13,12,8,15,11,7,6,10,9,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s2s4s8;s3s5s8;s4;s6;s7;s5;s1s12;s13s15;s11;s11;s17;s18;s19s20;s8;s8;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2931178 0.2781612 0.1678552 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= 12246 NPrTT= 62607 LenC2= 10892 LenP2D= 35335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.51D-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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.90494767743 -1335.40984798375 0.495099693674 -1336.02644416019 -0.616596176440 -1336.28950991847 -0.263065758278 -1336.30062115489 -0.011111236421 -1336.31455369052 -0.013932535629 -1336.31674584534 -0.002192154822 -1336.31691272994 -0.000166884594 -1336.31700221738 -0.000089487444 -1336.31700381608 -0.000001598703 -1336.31729383570 -0.000290019614 -1336.31729359531 0.000000240384 -1336.31729416933 -0.000000574018 -1336.31729443946 -0.000000270131 -1336.31729447912 -0.000000039657 -1336.31729448567 -0.000000006552 -1336.31729448606 -0.000000000384 -1336.31729448612 -0.000000000061 -1336.31729448606 0.000000000053 -1336.31729449 19 1.330756837350e+03 -6.598470457877e+03 2.198970929921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274977. IVT= 201042 IEndB= 201042 NGot= 2818572288 MDV= 2371650252 LenX= 2371650252 LenY= 2371590275 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084144. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.51D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.40D+02 1.57D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.39D-01 1.24D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.03D-04 1.60D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.14D-07 3.31D-05. 15 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.68D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.48D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.334 -5.379 229.538 10.748 15.568 143.227 446.293 -20.004 466.115 39.487 55.767 276.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2535.600S 2017-04-13T02:22:19.000+02:00 -100.71746 -18.75416 -18.75266 -14.06868 -14.06468 -10.02295 -10.02046 -9.98666 -9.98656 -9.98360 -9.96334 -9.94307 -9.94249 -9.94189 -9.94166 -9.92917 -9.92200 -9.92014 -9.91879 -9.91844 -9.91809 -9.19644 -7.02231 -7.00843 -7.00806 -0.97518 -0.96642 -0.90386 -0.88036 -0.82599 -0.78867 -0.77427 -0.72921 -0.71563 -0.69719 -0.68992 -0.68225 -0.64771 -0.60913 -0.59259 -0.57419 -0.56097 -0.54750 -0.51603 -0.49556 -0.48574 -0.46708 -0.45952 -0.45163 -0.44064 -0.43420 -0.42322 -0.41964 -0.40887 -0.40350 -0.38883 -0.38401 -0.37873 -0.37600 -0.37512 -0.36229 -0.36030 -0.35659 -0.34617 -0.33591 -0.33504 -0.32606 -0.31965 -0.31568 -0.28378 -0.28088 -0.26222 -0.25805 -0.24070 -0.22869 -0.22339 -0.21333 -0.20675 -0.08005 -0.07319 -0.06147 -0.04885 -0.04160 -0.03032 -0.01872 0.05618 0.05856 0.07455 0.08011 0.08516 0.08901 0.09474 0.11600 0.11931 0.12448 0.12746 0.12954 0.13585 0.13775 0.14373 0.14661 0.15474 0.16367 0.16576 0.16785 0.17992 0.19063 0.19902 0.20554 0.20902 0.22133 0.22617 0.23707 0.23949 0.25311 0.25801 0.26250 0.26761 0.27013 0.27978 0.29024 0.29497 0.29961 0.30577 0.30784 0.32193 0.32540 0.33522 0.33781 0.34283 0.35043 0.35195 0.36020 0.36192 0.36679 0.36825 0.37548 0.38506 0.38876 0.39337 0.40451 0.40729 0.41007 0.42056 0.42637 0.43662 0.44630 0.44944 0.45348 0.46005 0.47032 0.47707 0.49171 0.49660 0.50440 0.51271 0.52170 0.53122 0.54846 0.56424 0.57965 0.58953 0.59876 0.60585 0.61308 0.62408 0.62871 0.64751 0.65956 0.66370 0.67843 0.68083 0.68932 0.70069 0.70677 0.71688 0.74767 0.76466 0.77048 0.79855 0.82269 0.85631 0.86629 0.87363 0.87860 0.90110 0.90448 0.92011 0.92928 0.95060 0.95829 0.96127 0.97284 0.98517 1.01221 1.01915 1.02719 1.05251 1.06085 1.08063 1.09801 1.10445 1.12389 1.13555 1.13739 1.16949 1.17297 1.20181 1.23300 1.25097 1.29686 1.34571 1.34847 1.41296 1.47953 1.51155 1.54675 1.65748 1.69915 5.86218 5.89492 5.89775 8.80529 22.24401 22.33255 22.38452 22.51183 22.51471 22.53100 22.53927 22.55127 22.56398 22.61797 22.62665 22.63984 22.66034 22.66992 22.75203 22.75930 31.51979 31.54842 41.53197 41.55092 217.70896 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 Cl O O N N C C 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 -0.043215 -0.205054 -0.229938 -0.320316 -0.204305 0.278715 0.278121 -0.662177 0.154829 0.163290 0.416219 -0.275165 -0.294630 -0.638031 -0.123789 -0.265411 -0.362383 -0.334191 -0.209337 -0.221301 -0.241366 0.291706 0.271906 0.296248 0.249825 0.236002 0.232279 0.281811 0.262290 0.252679 0.268756 0.230799 0.232180 0.232951 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 21 Cl O O N N C C C C C C C C C C C C C C C C -0.043215 -0.205054 -0.229938 -0.320316 -0.204305 0.278715 0.278121 -0.098564 0.154829 0.163290 0.416219 0.021083 -0.044805 0.112061 -0.123789 -0.003120 -0.109704 -0.065436 0.021463 0.010880 -0.008415 0.00000 -3.55292475e-02 1.76646041e+00 6.61942528e-01 2.44334027e+02 -5.37941594e+00 2.29537756e+02 1.07482590e+01 1.55676995e+01 1.43226706e+02 -5.0666 -0.0005 0.0003 0.0018 4.4908 10.1686 33.0493 42.8614 60.2918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9913 42.8531 60.2816 66.6626 89.6625 99.9035 130.3047 163.3635 164.9693 204.4096 211.6719 252.8529 277.2847 281.8085 314.8027 352.4776 369.7899 383.5323 405.7627 424.3983 443.1309 475.6927 478.2381 510.3017 524.6109 557.8671 580.8306 608.3988 618.5025 624.8874 659.2563 671.5164 695.5899 718.2429 748.6455 762.2769 780.6528 812.0199 841.1338 877.6068 896.6793 908.4415 917.2365 943.7098 953.0627 972.1320 979.3786 989.6930 994.6772 1025.7211 1049.3062 1078.8324 1086.8612 1100.4297 1116.8616 1139.8317 1151.3356 1173.6675 1183.7208 1194.7880 1233.8385 1262.2671 1275.5001 1282.3966 1292.0819 1318.2762 1339.4654 1374.1476 1384.8719 1394.5910 1424.9024 1441.3834 1443.9880 1463.1002 1479.4662 1482.4222 1499.6730 1573.1461 1588.0962 1596.8540 1604.6094 1615.5102 1630.3069 2988.1158 3017.5895 3083.1629 3128.4372 3132.2011 3141.6062 3141.8405 3153.7880 3158.7000 3167.3236 3173.5798 3181.4255 3184.4319 5.4441 4.5483 9.5757 6.5592 5.9012 4.2098 4.8836 1.3000 3.5129 5.0393 5.8571 5.9062 5.0196 6.6284 5.8635 4.9017 6.1381 4.3453 2.8457 6.2553 3.4095 5.7429 3.3192 4.0110 3.7219 5.5910 4.7457 6.5997 6.0540 5.7915 6.2586 5.8349 1.9457 4.3142 5.6006 2.0199 4.5365 1.4399 1.2514 1.4758 2.9783 2.8942 1.7471 1.3406 2.7345 1.3918 5.4484 5.3153 1.3860 2.2035 3.6387 1.9459 1.7470 1.7283 1.3498 1.5215 1.9789 1.0510 1.2641 1.7610 2.1051 1.9117 1.8755 4.8915 2.0652 1.3697 3.7787 8.8147 9.4396 4.1013 1.1985 2.0942 1.1409 1.0763 2.3686 2.6827 1.0762 8.7541 6.9737 6.6444 6.3659 7.3726 10.6938 1.0387 1.0661 1.0949 1.1025 1.0851 1.0891 1.0972 1.0944 1.0883 1.0991 1.0926 1.0972 1.0972 0.0035 0.0049 0.0205 0.0172 0.0280 0.0248 0.0489 0.0204 0.0563 0.1241 0.1546 0.2225 0.2274 0.3101 0.3424 0.3588 0.4945 0.3766 0.2760 0.6638 0.3945 0.7657 0.4473 0.6154 0.6035 1.0252 0.9433 1.4393 1.3645 1.3324 1.6026 1.5502 0.5547 1.3113 1.8494 0.6915 1.6289 0.5594 0.5217 0.6697 1.4109 1.4073 0.8660 0.7034 1.4634 0.7749 3.0791 3.0674 0.8079 1.3659 2.3605 1.3344 1.2159 1.2331 0.9920 1.1646 1.5455 0.8530 1.0436 1.4811 1.8882 1.7946 1.7978 4.7395 2.0314 1.4025 3.9945 9.8067 10.6665 4.6996 1.4337 2.5635 1.4015 1.3575 3.0546 3.4735 1.4261 12.7644 10.3626 9.9825 9.6571 11.3369 16.7463 5.4646 5.7194 6.1320 6.3572 6.2725 6.3331 6.3814 6.4133 6.3975 6.4962 6.4833 6.5431 6.5555 1.1881 0.1840 1.2257 1.8577 1.9843 2.4408 2.1748 0.8563 1.1745 1.7831 0.5964 7.2719 2.3132 2.0154 0.3500 3.5080 7.3418 0.9911 0.8635 5.3309 3.1048 21.0391 1.1568 19.5730 20.3144 3.8724 2.5564 0.5954 3.0033 3.1044 3.4179 6.9975 39.7630 5.1954 3.8249 77.4581 24.5903 39.0446 0.6536 13.4312 10.3892 1.0861 1.1015 0.5760 4.9130 0.5836 33.4360 1.3532 0.9615 7.7116 9.4681 6.6469 10.2539 21.0659 5.2856 10.6001 37.9371 0.0272 1.9695 7.5393 51.5702 30.6048 70.0166 124.5119 102.1848 7.2481 191.0480 0.9901 0.0151 20.6370 39.1523 15.1230 22.3688 14.7564 101.2206 158.4710 25.2366 11.6776 93.5608 16.1838 11.4278 181.4850 450.9159 39.8663 2.6840 19.1233 2.7580 0.9719 6.2788 0.2208 26.9192 4.0804 21.7229 0.0526 2.4700 1.9736 17 8 8 7 7 6 6 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 -0.08 -0.04 0.09 -0.02 -0.07 0.20 0.07 0.00 -0.01 0.02 -0.03 0.08 0.08 0.02 -0.05 0.01 -0.02 0.03 0.04 0.00 -0.05 -0.02 -0.08 0.04 0.00 -0.06 0.12 0.04 -0.02 -0.01 -0.01 0.01 0.02 -0.02 -0.03 0.07 0.04 0.01 -0.12 0.15 0.08 -0.11 -0.02 -0.02 0.02 0.01 0.00 -0.08 -0.05 -0.09 0.04 0.02 0.15 -0.08 -0.08 -0.04 -0.05 -0.02 0.20 -0.17 -0.06 0.11 -0.15 -0.05 -0.11 0.07 -0.06 -0.10 -0.01 -0.05 -0.04 0.14 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