Gaussian 09 GINC-KIMIK2033 CBGUSER 000227019 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2550999999998 0 1 AuxInfo=1/0/N:19,15,16,14,21,22,17,18,12,11,10,8,9,20,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s5s7;;s8s10;s7;s1;s10s12;s8;s9;s13;s13;s10;s6;s17s20;s18s20;s11;s12;s14;s15;s15;s15;s4;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19014.inp" -scrdir="/scratch/" chk=000227019.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227019 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 32 16 16 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 2 3 4 13 5 29 9 20 40 41 8 9 12 11 15 16 11 14 19 23 14 24 17 18 25 26 27 28 30 31 32 21 33 22 34 35 36 37 21 22 38 39 1.4501 1.4505 1.7061 1.7685 1.4517 1.0262 1.299 1.4106 1.0113 1.0113 1.3784 1.4892 1.3794 1.3949 1.494 1.515 1.3949 1.3949 1.4914 1.0876 1.3947 1.0861 1.3837 1.3838 1.0868 1.0948 1.0955 1.0951 1.0935 1.0939 1.0936 1.3949 1.0856 1.395 1.0856 1.0945 1.0954 1.0954 1.3947 1.3949 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 5 4 20 20 40 8 8 9 7 7 11 5 5 7 11 11 14 8 8 10 7 7 14 1 1 17 10 10 12 8 8 8 26 26 27 9 9 9 30 30 31 13 13 21 13 13 22 10 10 10 35 35 36 6 6 21 17 17 20 18 18 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 3 4 13 4 13 13 5 29 29 9 40 41 41 9 12 12 11 15 15 7 16 16 14 19 19 10 23 23 14 24 24 17 18 18 12 25 25 26 27 28 27 28 28 30 31 32 31 32 32 21 33 33 22 34 34 35 36 37 36 37 37 21 22 22 20 38 38 20 39 39 120.4192 109.2829 106.985 108.9342 107.9337 101.6361 115.6847 118.5747 118.0057 116.6429 120.0315 120.0353 119.9323 119.9811 122.3462 117.6728 118.8341 122.2559 118.91 118.1557 123.7761 118.0673 120.0029 120.0162 119.9809 119.9977 120.3066 119.6956 118.819 121.525 119.6559 119.184 119.2008 121.6153 120.0001 120.7096 119.2902 110.5322 111.8556 110.5865 107.2538 109.337 107.1467 109.7146 110.64 109.8917 108.3229 109.8901 108.3517 119.2001 121.9669 118.8317 119.1805 121.8601 118.9578 110.0669 111.2583 111.0495 108.6198 108.7578 106.987 120.0132 119.9814 120.0054 119.9947 119.3122 120.693 120.0041 119.3064 120.6894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 3 3 13 13 2 2 3 3 4 4 1 29 4 4 40 40 41 41 9 9 12 12 8 8 12 12 8 8 9 9 7 7 15 15 7 7 7 11 11 11 5 5 5 7 7 7 14 14 19 19 11 11 19 19 11 11 11 14 14 14 7 7 24 24 1 1 18 18 1 1 17 17 13 13 33 33 13 13 34 34 6 6 22 22 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 4 4 4 4 4 13 13 13 13 13 13 5 5 9 9 20 20 20 20 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 14 14 14 14 19 19 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 29 5 29 5 29 17 18 17 18 17 18 9 9 7 16 21 22 21 22 11 15 11 15 5 16 5 16 14 24 14 24 10 23 10 23 26 27 28 26 27 28 30 31 32 30 31 32 8 23 8 23 12 25 12 25 35 36 37 35 36 37 10 25 10 25 21 33 21 33 22 34 22 34 20 38 20 38 20 39 20 39 17 38 17 38 18 39 18 39 55.909 -155.3036 -170.6886 -21.9012 -56.9226 91.8649 -24.547 155.4587 -155.4899 24.5158 89.9999 -89.9944 177.3425 28.3702 179.9995 0.3281 -0.2121 179.8513 -179.8524 0.211 179.9953 -0.0097 0.0205 -179.9845 90.3261 -89.9835 -89.6979 89.9925 -0.0177 179.953 -179.9931 -0.0224 -0.0122 -179.896 179.9926 0.1088 61.5863 -178.9761 -59.6373 -118.4186 1.019 120.3578 -64.6819 175.8573 56.2481 115.6464 -3.8143 -123.4236 0.0018 179.8863 179.9893 -0.1262 0.001 -179.885 -179.9865 0.1276 87.1006 -152.4448 -33.3911 -92.9119 27.5427 146.5963 0.0066 179.8942 -179.9646 -0.0771 -179.9888 -0.4071 0.0053 179.587 179.991 0.4576 -0.0031 -179.5366 -0.0002 179.8899 -179.5951 0.295 -0.0041 -179.9038 179.543 -0.3567 -179.9435 0.1679 -0.007 -179.8956 179.9457 -0.156 0.0091 179.9074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 13094 LenP2D= 40503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.33D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00175 0.00245 0.00732 0.00766 0.01288 0.01352 0.01547 0.01552 0.01634 0.01714 0.01755 0.01804 0.01973 0.02031 0.02100 0.02153 0.02156 0.02159 0.02160 0.02162 0.02179 0.02186 0.02227 0.02236 0.02243 0.02295 0.02313 0.02506 0.05301 0.06952 0.07104 0.07147 0.07209 0.07274 0.07283 0.09661 0.10057 0.11887 0.14249 0.14987 0.15806 0.15924 0.15956 0.15987 0.15989 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16024 0.16104 0.16249 0.16573 0.17325 0.19140 0.21628 0.22012 0.22264 0.22586 0.22910 0.23596 0.23887 0.24462 0.24736 0.24968 0.24996 0.25002 0.25055 0.26180 0.27084 0.27450 0.30549 0.31935 0.33162 0.33761 0.34133 0.34196 0.34199 0.34252 0.34293 0.34330 0.34406 0.34649 0.34686 0.35091 0.35154 0.35172 0.35215 0.35292 0.35322 0.35349 0.35945 0.37632 0.42487 0.42610 0.43008 0.43325 0.43789 0.44572 0.45743 0.45758 0.46196 0.46472 0.46489 0.46609 0.48146 0.48263 0.48880 0.51061 0.55197 0.68646 0.94885 RFO step: Lambda=-7.78279063D-08. 1 2 3 0.00176172 0.00000359 0.00000000 0.00000340 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.05447 3.08011 3.63900 3.52239 2.59037 1.96763 2.50624 2.62517 1.92008 1.92010 2.70377 2.81873 2.68958 2.67937 2.87757 2.87308 2.67605 2.68036 2.86973 2.07538 2.65821 2.06865 2.66128 2.66004 2.07262 2.09263 2.08593 2.08625 2.09779 2.07625 2.09519 2.65386 2.06671 2.65486 2.06950 2.09326 2.08704 2.08724 2.70143 2.70147 2.07094 2.07131 2.15339 1.85374 1.89848 1.76463 1.90341 1.86736 1.96662 1.84970 2.11500 2.09510 2.11027 2.11138 2.06147 2.15244 2.07209 2.05866 2.06913 2.14615 2.06699 2.02810 2.11441 2.13440 2.05534 2.11302 2.11478 2.14472 2.06524 2.07314 2.12138 2.05852 2.10327 2.07357 2.06515 2.14438 2.10325 2.08974 2.09016 1.95738 1.92681 1.95466 1.86703 1.87292 1.88098 1.96533 1.95119 1.90259 1.88314 1.86824 1.89018 2.06598 2.10085 2.11635 2.06782 2.09723 2.11775 1.93793 1.94570 1.94809 1.87049 1.87121 1.88683 2.10123 2.10143 2.08051 2.10485 2.08827 2.09006 2.10281 2.09024 2.09011 1.24352 -2.68878 -2.77309 -0.42220 -0.78212 1.56877 -0.54027 2.58848 -2.93267 0.19608 1.45541 -1.69903 2.92986 0.71352 3.02454 0.00038 0.00201 -3.13416 3.13037 -0.00580 3.11780 -0.07061 -0.02248 3.07230 2.48151 -0.77898 -0.66139 2.36130 0.02275 -3.12407 -3.11760 0.01877 -0.00044 3.12662 -3.09737 0.02969 1.49309 -2.70993 -0.61392 -1.69527 0.38490 2.48091 -1.24031 2.91939 0.83027 2.02596 -0.09752 -2.18664 0.02336 -3.10364 -3.10829 0.04790 -0.02321 3.12835 3.10843 -0.02320 1.57364 -2.62522 -0.51317 -1.55766 0.52666 2.63870 0.00058 3.13220 -3.13566 -0.00404 3.13076 -0.00544 0.00262 -3.13357 -3.12654 -0.01443 0.00165 3.11377 -0.00126 3.13752 3.13488 -0.00952 -0.00727 3.12709 -3.11903 0.01534 -3.14044 0.00396 -0.00421 3.14019 -3.13837 0.01045 0.00858 -3.12579 0.00009 0.00005 -0.00006 -0.00007 0.00006 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00056 -0.00015 0.00001 0.00005 -0.00033 0.00002 0.00000 -0.00001 -0.00011 0.00021 -0.00004 0.00009 0.00000 0.00029 0.00000 0.00001 0.00007 0.00000 0.00006 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00007 0.00005 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00025 0.00009 0.00016 -0.00009 -0.00036 -0.00027 0.00010 -0.00006 -0.00005 0.00011 0.00001 0.00012 -0.00012 -0.00006 0.00013 -0.00006 0.00008 0.00020 -0.00031 0.00004 0.00001 -0.00004 -0.00001 0.00002 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0.00002 0.00001 -0.00010 -0.00010 -0.00004 -0.00007 0.00003 0.00000 0.00004 0.00005 0.00004 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00017 -0.00013 0.00018 0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 -0.00003 0.00004 -0.00004 0.00010 -0.00017 -0.00019 -0.00025 0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00024 -0.00089 -0.00021 -0.00086 -0.00021 -0.00085 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00007 0.00010 0.00082 -0.00004 -0.00025 0.00004 0.00000 0.00001 -0.00002 0.00014 -0.00008 -0.00002 -0.00024 0.00035 0.00056 0.00051 0.00073 0.00008 0.00009 -0.00007 -0.00007 -0.00008 -0.00003 0.00013 0.00018 -0.00052 -0.00049 -0.00050 -0.00074 -0.00071 -0.00072 -0.00070 -0.00072 -0.00070 -0.00092 -0.00095 -0.00092 0.00011 0.00006 0.00005 0.00000 -0.00004 -0.00012 0.00001 -0.00006 0.00213 0.00208 0.00210 0.00207 0.00202 0.00204 -0.00005 0.00003 -0.00005 0.00002 0.00005 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00016 0.00000 0.00073 -0.00027 0.00019 0.00006 -0.00027 0.00001 0.00000 0.00000 -0.00011 0.00017 -0.00001 0.00011 -0.00001 0.00024 -0.00002 0.00003 0.00006 -0.00001 0.00002 0.00000 0.00004 0.00004 0.00001 -0.00003 0.00000 0.00006 -0.00008 0.00003 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00008 -0.00021 0.00005 0.00026 -0.00026 -0.00056 -0.00052 0.00013 -0.00004 -0.00004 0.00007 0.00004 0.00010 -0.00014 -0.00007 0.00013 -0.00006 0.00009 0.00021 -0.00030 0.00003 0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00010 -0.00012 -0.00004 0.00001 0.00003 0.00004 -0.00002 0.00004 0.00006 -0.00009 -0.00003 0.00002 -0.00030 -0.00012 0.00013 0.00022 0.00008 0.00007 -0.00003 -0.00004 0.00007 0.00000 -0.00008 0.00003 -0.00002 -0.00002 -0.00006 0.00008 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00006 0.00007 0.00021 -0.00120 0.00014 -0.00127 0.00019 -0.00121 0.00044 0.00053 0.00039 0.00049 0.00049 0.00058 0.00034 0.00197 -0.00005 -0.00002 0.00013 0.00011 -0.00008 -0.00011 0.00017 0.00006 0.00008 -0.00003 0.00024 0.00024 0.00033 0.00033 0.00005 0.00007 -0.00004 -0.00001 -0.00011 -0.00008 -0.00002 0.00001 -0.00235 -0.00227 -0.00229 -0.00246 -0.00237 -0.00240 -0.00280 -0.00276 -0.00259 -0.00279 -0.00276 -0.00259 0.00003 -0.00001 -0.00004 -0.00007 0.00010 0.00006 0.00017 0.00012 0.00491 0.00485 0.00481 0.00485 0.00478 0.00475 -0.00014 -0.00009 -0.00016 -0.00012 0.00004 0.00012 -0.00006 0.00002 -0.00003 -0.00007 0.00007 0.00002 0.00001 -0.00001 -0.00007 -0.00009 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00005 0.00000 0.00000 -0.00003 -0.00002 3.05462 3.08011 3.63973 3.52211 2.59056 1.96769 2.50597 2.62518 1.92008 1.92010 2.70366 2.81891 2.68958 2.67948 2.87756 2.87332 2.67603 2.68039 2.86979 2.07537 2.65823 2.06865 2.66132 2.66008 2.07263 2.09260 2.08592 2.08631 2.09771 2.07628 2.09515 2.65386 2.06673 2.65487 2.06952 2.09325 2.08708 2.08722 2.70143 2.70147 2.07094 2.07131 2.15344 1.85371 1.89840 1.76442 1.90346 1.86762 1.96636 1.84914 2.11448 2.09523 2.11023 2.11134 2.06154 2.15247 2.07219 2.05852 2.06906 2.14627 2.06693 2.02819 2.11462 2.13411 2.05537 2.11306 2.11471 2.14472 2.06525 2.07312 2.12136 2.05856 2.10326 2.07360 2.06525 2.14426 2.10321 2.08975 2.09018 1.95742 1.92678 1.95470 1.86708 1.87283 1.88095 1.96536 1.95088 1.90247 1.88327 1.86846 1.89026 2.06605 2.10082 2.11630 2.06789 2.09724 2.11767 1.93796 1.94568 1.94807 1.87043 1.87128 1.88683 2.10124 2.10145 2.08048 2.10485 2.08823 2.09011 2.10281 2.09018 2.09018 1.24373 -2.68997 -2.77295 -0.42347 -0.78192 1.56756 -0.53983 2.58901 -2.93228 0.19657 1.45590 -1.69844 2.93020 0.71549 3.02449 0.00036 0.00214 -3.13405 3.13029 -0.00591 3.11797 -0.07055 -0.02240 3.07227 2.48175 -0.77874 -0.66106 2.36164 0.02279 -3.12400 -3.11764 0.01876 -0.00056 3.12653 -3.09739 0.02970 1.49074 -2.71220 -0.61621 -1.69773 0.38252 2.47851 -1.24311 2.91663 0.82768 2.02317 -0.10028 -2.18923 0.02338 -3.10364 -3.10833 0.04783 -0.02311 3.12840 3.10860 -0.02308 1.57856 -2.62038 -0.50836 -1.55282 0.53143 2.64345 0.00044 3.13211 -3.13582 -0.00415 3.13080 -0.00532 0.00256 -3.13356 -3.12657 -0.01450 0.00173 3.11379 -0.00126 3.13751 3.13481 -0.00961 -0.00730 3.12706 -3.11901 0.01536 -3.14044 0.00399 -0.00418 3.14025 -3.13837 0.01045 0.00856 -3.12581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.009805 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184213e-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 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 2 3 4 13 5 29 9 20 40 41 8 9 12 11 15 16 11 14 19 23 14 24 17 18 25 26 27 28 30 31 32 21 33 22 34 35 36 37 21 22 38 39 1.6164 1.6299 1.9257 1.864 1.3708 1.0412 1.3262 1.3892 1.0161 1.0161 1.4308 1.4916 1.4233 1.4179 1.5227 1.5204 1.4161 1.4184 1.5186 1.0982 1.4067 1.0947 1.4083 1.4076 1.0968 1.1074 1.1038 1.104 1.1101 1.0987 1.1087 1.4044 1.0937 1.4049 1.0951 1.1077 1.1044 1.1045 1.4295 1.4296 1.0959 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 5 4 20 20 40 8 8 9 7 7 11 5 5 7 11 11 14 8 8 10 7 7 14 1 1 17 10 10 12 8 8 8 26 26 27 9 9 9 30 30 31 13 13 21 13 13 22 10 10 10 35 35 36 6 6 21 17 17 20 18 18 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 3 4 13 4 13 13 5 29 29 9 40 41 41 9 12 12 11 15 15 7 16 16 14 19 19 10 23 23 14 24 24 17 18 18 12 25 25 26 27 28 27 28 28 30 31 32 31 32 32 21 33 33 22 34 34 35 36 37 36 37 37 21 22 22 20 38 38 20 39 39 123.3802 106.2116 108.7746 101.1058 109.0576 106.992 112.679 105.9799 121.1806 120.0403 120.9095 120.973 118.1133 123.3255 118.7218 117.9527 118.5525 122.9652 118.4297 116.2017 121.1468 122.2923 117.7625 121.0671 121.1678 122.8831 118.3297 118.7821 121.5462 117.9447 120.5084 118.8071 118.3247 122.8639 120.5073 119.7332 119.7571 112.1495 110.3978 111.9937 106.9727 107.3102 107.772 112.6054 111.7948 109.0104 107.8958 107.0425 108.2993 118.3719 120.3697 121.2577 118.4772 120.1626 121.338 111.0354 111.4805 111.6172 107.171 107.2123 108.1074 120.3917 120.4034 119.2042 120.5989 119.6492 119.7517 120.482 119.7619 119.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 2 2 3 3 13 13 2 2 3 3 4 4 1 29 4 4 40 40 41 41 9 9 12 12 8 8 12 12 8 8 9 9 7 7 15 15 7 7 7 11 11 11 5 5 5 7 7 7 14 14 19 19 11 11 19 19 11 11 11 14 14 14 7 7 24 24 1 1 18 18 1 1 17 17 13 13 33 33 13 13 34 34 6 6 22 22 6 6 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 4 4 4 4 4 13 13 13 13 13 13 5 5 9 9 20 20 20 20 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 14 14 14 14 19 19 19 19 19 19 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 29 5 29 5 29 17 18 17 18 17 18 9 9 7 16 21 22 21 22 11 15 11 15 5 16 5 16 14 24 14 24 10 23 10 23 26 27 28 26 27 28 30 31 32 30 31 32 8 23 8 23 12 25 12 25 35 36 37 35 36 37 10 25 10 25 21 33 21 33 22 34 22 34 20 38 20 38 20 39 20 39 17 38 17 38 18 39 18 71.2485 -154.0555 -158.8863 -24.1903 -44.812 89.884 -30.9552 148.3091 -168.0298 11.2346 83.3886 -97.347 167.8688 40.8817 173.2934 0.0219 0.115 -179.5742 179.357 -0.3322 178.6368 -4.0459 -1.2878 176.0295 142.1801 -44.6325 -37.8948 135.2927 1.3033 -178.996 -178.6254 1.0754 -0.0253 179.1419 -177.466 1.7012 85.5477 -155.2674 -35.1747 -97.1318 22.0531 142.1458 -71.0647 167.2687 47.5709 116.0791 -5.5875 -125.2853 1.3383 -177.8253 -178.0919 2.7445 -1.3298 179.2412 178.0998 -1.3292 90.1631 -150.4141 -29.4027 -89.2476 30.1752 151.1866 0.033 179.4619 -179.6601 -0.2312 179.3793 -0.3114 0.1502 -179.5405 -179.1378 -0.8269 0.0948 178.4057 -0.0725 179.7668 179.6154 -0.5454 -0.4168 179.1692 -178.707 0.8789 -179.9341 0.2268 -0.2412 179.9197 -179.8155 0.5986 0.4917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2550999999998 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0.000000 2.826203 3.163292 4.131573 3.746201 3.459332 3.728351 4.938941 5.907705 4.552595 6.607607 6.643494 4.840945 1.408288 5.734479 6.535414 5.783917 0.000000 2.818794 4.052093 3.090696 3.884206 4.227618 3.728016 6.061706 6.859511 5.215985 8.236023 7.887156 6.471217 1.407634 7.558286 6.965803 5.939784 2.473083 0.000000 8.990937 8.923231 10.416128 7.906093 6.551648 9.363170 4.389521 3.876076 5.878815 1.518596 2.555577 3.849964 8.654536 2.558809 5.076643 6.828189 7.804090 9.557172 0.000000 4.665153 5.405408 5.415711 5.552565 5.314334 1.389180 6.443284 7.003565 6.143236 7.853646 7.668923 6.618269 2.801255 7.328013 7.273545 7.204017 2.461631 2.460675 8.918853 0.000000 4.132101 4.534437 5.254600 4.975425 4.555217 2.445965 5.623087 6.342693 5.459627 6.899038 6.918757 5.549923 2.415601 6.216295 6.892875 6.708748 1.404362 2.839980 7.949480 1.429535 0.000000 4.128202 5.192062 4.485691 5.082740 5.164746 2.446125 6.632536 7.239830 6.026535 8.471427 8.121684 7.017053 2.416819 7.929039 7.306317 6.847518 2.842179 1.404893 9.675461 1.429556 2.466058 0.000000 8.368185 8.783006 9.523048 6.997820 5.740920 8.761910 3.438470 2.166646 4.732584 2.170051 1.098245 3.890591 8.004024 3.421318 2.690089 5.291285 7.505880 8.615150 2.749951 8.286437 7.653938 8.746244 0.000000 4.638682 4.340053 6.111495 3.709255 2.558797 7.522499 2.164314 3.438078 2.658732 3.447225 3.887149 1.094682 4.938630 2.177268 4.753749 3.984438 4.413111 6.162711 4.733881 6.482595 5.316211 6.837481 4.985111 0.000000 6.984720 6.570316 8.520681 6.158705 4.896299 8.451359 3.457469 3.944196 4.668902 2.181250 3.426180 2.170968 6.912601 1.096782 5.464122 5.905279 6.025974 8.073492 2.770234 7.726540 6.499902 8.431039 4.334349 2.506776 0.000000 7.211327 8.010901 7.920804 5.486984 4.671596 8.971666 3.113449 2.194660 3.398397 4.422577 3.124709 4.400886 7.263976 4.925709 1.107371 3.001234 7.350728 7.665380 5.593478 8.209949 7.828581 8.129089 3.207591 5.225149 6.006845 0.000000 7.639377 8.460977 8.476992 6.187321 5.191011 8.101982 3.461514 2.169989 4.112602 4.027154 2.627364 4.593525 7.251888 4.820749 1.103825 4.242787 7.123759 7.548300 5.008261 7.577546 7.286060 7.705858 2.356467 5.553386 5.892979 1.777173 0.000000 6.067349 7.049201 6.769302 4.596612 3.797158 7.271632 2.801736 2.190141 2.815709 4.604117 3.381794 4.170226 5.813053 4.897631 1.103995 2.837988 5.940844 6.063744 5.908997 6.530995 6.296662 6.417814 3.648471 4.885254 5.973461 1.781177 1.783578 0.000000 2.428241 3.646878 2.649785 1.041223 2.107377 7.107655 4.138393 5.123351 2.681321 6.979865 6.456732 4.888047 3.431282 6.276889 5.160022 2.644654 4.360532 3.913609 8.493903 5.812087 5.473099 5.128453 7.273370 4.584886 6.975632 5.352706 6.138336 4.427099 0.000000 4.731037 5.803377 5.052412 2.973797 2.918327 8.031717 3.362369 3.740910 2.200306 6.063606 5.151825 4.621360 5.236995 5.820527 3.256810 1.110103 5.846747 5.561214 7.538009 6.951216 6.675611 6.432336 5.730978 4.841217 6.766490 3.142126 4.247026 2.620941 2.456967 0.000000 5.770766 6.475162 6.376634 3.868384 3.379723 9.069878 2.738022 2.937594 2.181533 5.058642 4.187124 3.930476 6.356756 4.935632 2.732709 1.098704 6.670593 6.936472 6.453286 8.030706 7.515732 7.756536 4.762991 4.335427 5.890679 2.259828 3.791328 2.757860 3.738282 1.785793 0.000000 4.523492 5.189772 4.966326 2.624646 2.715470 8.921426 3.374847 4.177106 2.153831 6.066418 5.466269 4.263841 5.544734 5.537720 4.231197 1.108729 6.085950 6.203672 7.534130 7.713869 7.167351 7.271069 6.229634 4.212146 6.324044 3.980479 5.326507 3.942996 2.473133 1.784112 1.789243 0.000000 2.941404 2.762389 4.469004 3.694689 3.245963 4.624332 4.601725 5.704146 4.356007 6.108214 6.338943 4.224861 2.176403 5.075324 6.554965 5.698934 1.093658 3.456233 7.270112 3.460667 2.182254 3.935563 7.284647 3.644758 5.230649 7.329510 7.200233 6.112236 4.510381 5.966861 6.533131 5.923170 0.000000 2.925823 4.341453 2.593925 3.943015 4.581505 4.626770 6.559897 7.354989 5.521509 8.943530 8.495020 7.098003 2.174827 8.277046 7.308537 5.986431 3.456127 1.095135 10.323039 3.461903 3.934592 2.184811 9.206394 6.773810 8.844006 7.891664 7.940820 6.337576 3.729057 5.480258 7.016055 6.144012 4.345822 0.000000 9.616153 9.489378 11.016370 8.414497 7.099069 10.409720 4.880331 4.369393 6.335706 2.177324 3.090929 4.340857 9.449945 3.087540 5.524695 7.135344 8.659190 10.396475 1.107703 9.907228 8.909808 10.605378 3.201262 5.181106 3.202386 5.846070 5.499509 6.453155 8.993217 7.922734 6.637742 7.762306 8.067325 11.113080 0.000000 9.095672 8.876748 10.599716 8.207195 6.853976 9.243487 4.915554 4.636606 6.371565 2.180404 3.426104 4.112717 8.691340 2.726310 5.929993 7.472464 7.704505 9.655855 1.104415 8.847048 7.790859 9.723156 3.738139 4.827140 2.530366 6.526432 5.899709 6.662892 8.888726 8.202196 7.216281 8.122892 7.098056 10.493407 1.780189 0.000000 9.566514 9.634718 10.946212 8.478418 7.118718 9.377444 4.908957 4.125059 6.388402 2.182190 2.722373 4.605947 9.075322 3.432869 5.081922 7.274403 8.231526 9.853835 1.104519 9.066271 8.224020 9.847248 2.499980 5.563652 3.765599 5.647803 4.774092 5.930736 8.984411 7.865630 6.856502 8.085294 7.816734 10.626267 1.780746 1.788281 0.000000 4.993180 5.148504 6.238079 5.728477 5.117208 2.687526 5.827337 6.473164 5.927129 6.640804 6.829313 5.554577 3.412429 5.986011 7.170515 7.285472 2.167002 3.935866 7.526167 2.190752 1.095893 3.459827 7.539401 5.370891 6.142450 8.158342 7.474689 6.712120 6.318881 7.357752 8.001950 7.789079 2.514051 5.030471 8.521891 7.242649 7.782329 0.000000 4.987507 6.149227 5.063830 5.897232 6.061867 2.687930 7.482505 7.977278 6.838631 9.330106 8.879720 7.975343 3.414086 8.879910 7.873395 7.519054 3.938205 2.168855 10.520540 2.190966 3.459985 1.096090 9.421394 7.852651 9.428255 8.674462 8.198319 6.923901 5.789552 6.972635 8.408251 7.964598 5.031564 2.518647 11.463185 10.608155 10.615891 4.367215 0.000000 6.634566 7.153287 7.497713 7.411760 6.927482 1.016065 7.541296 7.867971 7.596049 8.268492 8.209596 7.561651 4.792058 7.926593 8.203642 8.768244 4.055271 4.555813 9.042902 2.100556 2.658997 3.372078 8.677531 7.569864 8.211272 9.248129 8.265737 7.614302 7.737817 8.573968 9.457369 9.402114 4.783756 5.521685 10.114966 8.830273 9.029707 2.466521 3.701417 0.000000 6.633853 7.463204 7.136872 7.464833 7.225420 1.016072 8.102816 8.400282 7.895597 9.246315 8.957352 8.381266 4.793444 8.943831 8.455845 8.846320 4.557200 4.056797 10.164726 2.101201 3.372344 2.660283 9.381641 8.390540 9.372202 9.432702 8.533776 7.688571 7.571059 8.444191 9.596555 9.460596 5.520337 4.788531 11.213932 10.096228 10.115219 3.701107 2.468115 1.742915 0.000000 0.3251750 0.1471482 0.1228947 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= 258 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12921 LenP2D= 39582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1331.59408163172 -1331.53327446660 0.060807165124 -1332.03229816025 -0.499023693652 -1332.14346546391 -0.111167303666 -1332.27933759676 -0.135872132848 -1332.29472163037 -0.015384033603 -1332.29671453917 -0.001992908803 -1332.29713469524 -0.000420156076 -1332.29714681771 -0.000012122465 -1332.29715069096 -0.000003873251 -1332.29711068097 0.000040009988 -1332.29711068409 -0.000000003123 -1332.29711094190 -0.000000257801 -1332.29711114411 -0.000000202213 -1332.29711117660 -0.000000032495 -1332.29711117785 -0.000000001247 -1332.29711117790 -0.000000000044 -1332.29711117797 -0.000000000075 -1332.29711118 18 1.328942390938e+03 -6.982447380727e+03 2.391271637497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 983040000 MDV= 352272593 LenX= 352272593 LenY= 352201396 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20901045e+00 2.67283777e+00 -1.80987974e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 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 1 1 1 1 1 1 -0.052405681 0.102107323 -0.040610185 -0.037680182 -0.033859590 0.165984151 0.120492630 -0.097102564 -0.090976358 -0.067325338 0.001622727 -0.026233493 0.034259597 -0.010553676 0.009707347 -0.003417449 -0.016602161 0.001360210 0.030811911 -0.026331342 -0.001326969 -0.003131269 0.027923493 -0.013542145 -0.006084042 -0.007275685 -0.013185818 -0.009856799 0.007703411 0.006338266 -0.002154519 0.001643077 -0.000434832 -0.015670268 -0.007509113 0.013080850 0.004765199 0.016215314 -0.001317419 -0.003666940 -0.009671578 0.006321399 0.005496846 0.003606278 -0.003216959 -0.005647324 0.005305998 0.005304721 -0.008526469 0.011875288 0.013275211 0.008488249 0.005537167 -0.014742350 -0.004588177 0.005460788 0.005313858 0.008100694 0.042513919 -0.004267720 -0.010178662 -0.004561634 0.014449248 0.007703493 -0.010648830 -0.013993815 -0.000023302 0.005547820 -0.002034018 0.003301606 -0.005148239 0.001628598 -0.004992961 -0.000286688 0.004556814 0.004336490 -0.003707307 -0.006764802 -0.002532048 0.004427774 -0.001084842 0.007802996 -0.001586398 -0.000541655 0.004985843 -0.005314821 -0.000440737 0.005805063 -0.001479123 -0.009733019 -0.003446288 0.000454236 -0.002402642 0.004098286 -0.008383410 -0.000207359 -0.002038656 -0.005697797 0.003296112 0.002704149 -0.006726421 -0.001769977 -0.008122150 0.001586364 -0.003048153 -0.004138505 -0.001973662 0.004199258 -0.000929402 0.006380435 -0.001692103 -0.001700247 0.004461576 0.003349113 0.003441465 0.002928491 -0.004125313 -0.000222031 0.003872669 0.001350669 0.001884190 0.003245892 -0.001823147 0.165984151 0.027426156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.37952914988 -1332.37955680363 -0.000027653746 -1332.37955361045 0.000003193178 -1332.37955713431 -0.000003523856 -1332.37955723764 -0.000000103333 -1332.37955725491 -0.000000017266 -1332.37955725783 -0.000000002927 -1332.37955725834 -0.000000000508 -1332.37955725834 0.000000000006 -1332.37955725841 -0.000000000070 -1332.37955726 10 1.326700315574e+03 -6.848660519786e+03 2.326143609063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 983040000 MDV= 352272593 LenX= 352272593 LenY= 352201396 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.289679 -18.758963 -18.758362 -14.053806 -14.035291 -14.031881 -9.977175 -9.949473 -9.946720 -9.932259 -9.930318 -9.923652 -9.921975 -9.917391 -9.913605 -9.912602 -9.905806 -9.898309 -9.898127 -9.897365 -9.896128 -9.892492 -7.881000 -5.900935 -5.898721 -5.898479 -0.971048 -0.923751 -0.875532 -0.865558 -0.791160 -0.785929 -0.754704 -0.708660 -0.699748 -0.699547 -0.683975 -0.662501 -0.628666 -0.622788 -0.614857 -0.581727 -0.557402 -0.545035 -0.537342 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31.403744 31.469630 31.518787 41.440195 41.455644 191.631119 121.098144 29.118619 29.118938 22.047609 22.046194 22.046826 15.958098 15.955498 15.953367 15.954905 15.954934 15.955158 15.955040 15.955605 15.956328 15.954181 15.955528 15.953984 15.954031 15.954753 15.955803 15.956103 18.406901 17.468607 17.476110 17.476234 2.499575 2.149388 2.850921 1.852022 1.630688 1.552094 1.814784 1.632690 1.623457 1.812928 1.562980 1.581198 1.921586 1.498721 1.921726 1.417177 1.811823 1.711424 1.427490 1.527025 1.242909 1.390775 1.563459 1.558210 1.923576 1.384681 1.492036 1.323645 1.323444 1.257950 1.332918 1.056726 1.539735 2.012539 1.084410 1.203407 1.424878 1.122700 1.250908 1.149659 1.265106 1.276831 1.378803 1.408695 1.120108 1.305973 1.439636 1.394025 2.091357 1.225334 2.031744 1.994870 2.259824 1.961495 1.655013 1.326027 1.557909 1.631652 2.988738 2.407459 1.748448 1.462233 1.381089 2.408131 1.711960 2.699162 2.753037 1.444189 1.381394 1.170483 1.198378 1.768891 1.395994 1.262941 1.375539 1.154794 1.101079 1.242636 1.132745 1.188590 1.282889 1.322076 1.295367 1.180960 1.391891 1.428322 1.392563 1.259274 1.344380 1.149521 1.572253 1.281586 1.319809 0.975685 1.142464 1.185759 1.184005 1.087768 1.404653 1.247745 1.263227 1.438157 1.419488 1.435171 1.708667 1.486606 1.313790 1.423270 1.536265 1.697299 1.528596 1.731847 1.740416 1.751330 1.656767 1.704356 1.796304 1.670617 1.782942 1.644763 2.341832 2.166956 1.936753 2.040644 2.100685 2.045573 1.973939 1.832465 1.639414 2.332094 1.982279 2.362503 2.016629 2.080902 1.881053 2.103043 1.794883 2.128556 1.807093 2.230863 2.084232 2.241677 1.929889 1.906647 2.312436 2.013081 2.252024 2.341601 2.272233 2.484810 2.663060 2.642007 2.565920 2.592624 2.647634 2.746408 2.655368 2.435838 2.338383 2.089705 2.264136 2.550418 2.291291 2.193448 2.375143 2.603514 2.531655 2.407857 2.723175 2.468647 2.487877 2.586383 2.604384 2.646278 2.914738 3.094954 3.063876 2.937530 2.929575 2.879537 2.983413 2.894758 2.928766 2.978985 3.004554 2.985754 3.110263 2.993349 2.938830 2.955419 2.613470 2.619521 2.721813 2.726324 2.655861 2.643245 2.991452 2.868684 2.648715 2.739199 2.755104 2.803152 2.722079 2.631850 3.169441 2.973607 2.875285 2.877887 3.403141 4.374715 3.918012 3.272290 3.179505 4.637247 13.873316 13.814439 13.880997 29.743223 57.409475 57.413484 57.409387 57.418906 57.406632 57.408442 57.405686 57.393176 57.395928 57.392729 57.387788 57.397470 57.391424 57.396734 57.383288 57.383640 80.088356 80.071028 80.052858 105.855626 105.852879 495.389816 1.326700315574D+03 PT9585S Mon Jan 8 11:39:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N 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 H H H H H H 1.175694 -0.528546 -0.560785 -0.641640 0.069345 -0.699472 0.288985 0.301685 -0.022371 0.489746 -0.608466 -0.384736 -0.153622 -0.433693 -0.845863 -0.797195 -0.181969 -0.241390 -0.817677 0.535876 -0.419798 -0.400956 0.247617 0.258877 0.242095 0.229815 0.230532 0.258417 0.327380 0.228057 0.260588 0.263736 0.286878 0.272666 0.236155 0.226342 0.224225 0.235743 0.232930 0.308337 0.306455 0.00000 -14.03188 -9.97717 -9.94947 -9.94672 -9.93226 -9.93032 -9.92365 -9.92198 -9.91739 -9.91361 -9.91260 -9.90581 -9.89831 -9.89813 -9.89737 -9.89613 -9.89249 -7.88100 -5.90094 -5.89872 -5.89848 -0.97105 -0.92375 -0.87553 -0.86556 -0.79116 -0.78593 -0.75470 -0.70866 -0.69975 -0.69955 -0.68398 -0.66250 -0.62867 -0.62279 -0.61486 -0.58173 -0.55740 -0.54504 -0.53734 -0.51048 -0.49998 -0.49604 -0.47833 -0.46122 -0.43460 -0.42563 -0.41756 -0.41591 -0.41195 -0.39726 -0.39629 -0.38953 -0.38423 -0.38210 -0.37372 -0.36858 -0.36740 -0.36323 -0.36256 -0.35080 -0.34648 -0.33543 -0.32604 -0.32531 -0.30433 -0.30104 -0.29754 -0.29285 -0.25881 -0.24705 -0.24328 -0.23856 -0.23312 -0.23087 -0.22205 -0.21442 -0.19942 -0.18586 -0.08799 -0.06424 -0.06125 -0.05428 -0.03258 -0.01407 -0.00509 0.01495 0.03077 0.04309 0.05877 0.08508 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1.11454 1.13182 1.16843 1.17649 1.18631 1.19934 1.21473 1.22153 1.27201 1.30202 1.32120 1.32685 1.36777 1.37846 1.43057 1.45263 1.45897 1.46870 1.55898 5.08201 5.09663 5.13614 7.39063 22.25962 22.31581 22.51716 22.52976 22.55567 22.58452 22.59924 22.61018 22.61818 22.63773 22.66114 22.68922 22.69608 22.72203 22.75782 22.80337 31.40374 31.46963 31.51879 41.44020 41.45564 191.63112 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22734 0.97817 1.00474 1.14572 0.58539 1.79635 1.79766 1.79649 0.20948 0.20895 0.20840 0.68831 0.71040 0.70081 0.42758 0.45599 0.32004 1.13288 0.85887 0.98252 1.01621 1.18128 1.22341 0.85401 0.47685 0.48153 0.29893 1.13286 0.85890 0.97960 1.01193 1.03094 1.16645 1.06516 0.40390 0.46784 0.43625 1.15964 0.83068 0.85042 0.88271 0.89224 1.08229 0.96365 0.18101 0.40868 0.23728 1.15981 0.83023 0.88934 0.77200 0.88587 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0.300179 0.042451 0.460381 -0.564331 -0.357122 -0.121285 -0.411458 -0.821447 -0.793124 -0.167145 -0.231376 -0.811663 0.513170 -0.398847 -0.386450 0.231012 0.264696 0.232764 0.226120 0.230435 0.227756 0.301196 0.224933 0.249626 0.258755 0.278490 0.282805 0.236325 0.224571 0.223119 0.231183 0.229929 0.315400 0.313792 0.00000 -7.02374663e-01 3.45409637e+00 -1.33897809e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7853 8.7794 -3.4033 9.5838 -130.8882 -132.9506 -129.8836 28.2705 -5.9445 13.0625 0.3526 -1.7098 1.3572 28.2705 -5.9445 13.0625 -80.9275 190.0313 -18.1531 -0.5079 160.0359 -26.5108 -43.1507 29.3992 -10.0756 7.3489 -7780.2954 -2651.6044 -1473.2942 563.7179 -486.3022 775.3908 -44.4373 -339.8100 -110.4049 -1666.0411 -1537.4858 -723.1435 -92.8018 -82.2060 117.0861 0 -1332.3795573 6.554E-9 2.884E-5 0.2621389,-1.2711626,1.0090237,21.0184424,-4.4195707,9.7116363 C01 [X(C16H19N3O2S1)] -0.7023747 3.4540964 -1.3389781 @ -0.000053654 0.000124771 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0.000013159 0.000002814 -0.000002742 -0.000008791 0.000025045 -0.000010212 0.000003009 -0.000001029 0.000003533 -0.000000290 0.000002673 0.000008700 0.000004749 0.000002350 0.000004855 -0.000000275 -0.000002649 0.000000449 -0.000000595 -0.000002545 -0.000001915 0.000002865 -0.000006849 0.000014486 0.000004994 0.000007360 0.000001379 -0.000006209 -0.000008558 -0.000003993 -0.000002549 -0.000001387 0.000002115 0.000000529 -0.000000162 -0.000001835 0.000000923 -0.000000805 0.000003540 0.000001253 -0.000000230 0.000001363 298.2550999999998 AuxInfo=1/0/N:19,15,16,14,21,22,17,18,12,11,10,8,9,20,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s5s7;;s8s10;s7;s1;s10s12;s8;s9;s13;s13;s10;s6;s17s20;s18s20;s11;s12;s14;s15;s15;s15;s4;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227019 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2550999999998 0 1 AuxInfo=1/0/N:19,15,16,14,21,22,17,18,12,11,10,8,9,20,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s5s7;;s8s10;s7;s1;s10s12;s8;s9;s13;s13;s10;s6;s17s20;s18s20;s11;s12;s14;s15;s15;s15;s4;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20121.inp" -scrdir="/scratch/" chk=000227019-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227019 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 32 16 16 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000045 0.121242 0.026941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.442575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.4370086754 266 616 266 84 84 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:19,15,16,14,21,22,17,18,12,11,10,8,9,20,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s5s7;;s8s10;s7;s1;s10s12;s8;s9;s13;s13;s10;s6;s17s20;s18s20;s11;s12;s14;s15;s15;s15;s4;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616354 0.000000 1.629923 2.858015 0.000000 1.925675 2.838802 2.752095 0.000000 2.760931 3.344881 3.948996 1.370763 0.000000 6.054322 6.748799 6.758239 6.880499 6.544275 0.000000 5.117678 5.479268 6.316637 3.672642 2.393897 7.386020 0.000000 6.329745 6.835286 7.426500 4.854950 3.645682 7.759800 1.430773 0.000000 4.022001 4.630066 5.021746 2.336260 1.326248 7.254127 1.491609 2.572351 0.000000 7.578019 7.612796 8.959095 6.413981 5.064164 8.452332 2.871355 2.489158 4.361005 0.000000 7.429631 7.754114 8.649713 6.083860 4.788637 8.269702 2.448810 1.417861 3.844579 1.416105 0.000000 5.295419 5.241291 6.706450 4.163690 2.857764 7.547445 1.423266 2.455603 2.498164 2.452804 2.792562 0.000000 1.863967 2.833074 2.848688 3.046391 3.251446 4.190434 5.193072 6.187217 4.412687 7.330199 7.158629 5.384794 0.000000 6.584413 6.415065 8.047688 5.559208 4.236465 8.078393 2.469675 2.847469 3.808104 1.418388 2.426605 1.406665 6.490151 0.000000 6.756008 7.557656 7.586308 5.197201 4.234906 7.972525 2.595546 1.522744 3.080272 3.855776 2.526823 3.877465 6.570091 4.367524 0.000000 4.701646 5.494853 5.280722 2.801191 2.481195 8.320938 2.638089 3.231368 1.520369 5.349141 4.589369 3.788923 5.355393 5.000625 3.152486 0.000000 2.826203 3.163293 4.131573 3.746201 3.459331 3.728351 4.938941 5.907704 4.552595 6.607607 6.643493 4.840945 1.408288 5.734478 6.535413 5.783916 0.000000 2.818794 4.052093 3.090697 3.884206 4.227619 3.728016 6.061706 6.859511 5.215985 8.236024 7.887157 6.471216 1.407634 7.558286 6.965804 5.939784 2.473083 0.000000 8.990938 8.923231 10.416128 7.906093 6.551648 9.363170 4.389521 3.876076 5.878814 1.518595 2.555577 3.849964 8.654535 2.558809 5.076643 6.828189 7.804089 9.557172 0.000000 4.665153 5.405409 5.415711 5.552565 5.314334 1.389180 6.443284 7.003565 6.143237 7.853647 7.668924 6.618269 2.801254 7.328013 7.273546 7.204017 2.461631 2.460675 8.918854 0.000000 4.132101 4.534438 5.254600 4.975425 4.555217 2.445965 5.623088 6.342694 5.459628 6.899039 6.918758 5.549923 2.415601 6.216295 6.892875 6.708748 1.404362 2.839980 7.949480 1.429535 0.000000 4.128202 5.192063 4.485691 5.082740 5.164746 2.446125 6.632536 7.239830 6.026535 8.471427 8.121685 7.017053 2.416819 7.929038 7.306317 6.847517 2.842179 1.404893 9.675461 1.429556 2.466058 0.000000 8.368185 8.783007 9.523048 6.997821 5.740921 8.761911 3.438470 2.166646 4.732584 2.170050 1.098245 3.890591 8.004024 3.421318 2.690090 5.291286 7.505880 8.615151 2.749951 8.286438 7.653938 8.746245 0.000000 4.638682 4.340053 6.111495 3.709255 2.558797 7.522499 2.164315 3.438078 2.658732 3.447226 3.887149 1.094683 4.938629 2.177268 4.753749 3.984438 4.413111 6.162712 4.733881 6.482595 5.316211 6.837482 4.985112 0.000000 6.984721 6.570316 8.520681 6.158706 4.896299 8.451359 3.457469 3.944196 4.668902 2.181250 3.426180 2.170968 6.912600 1.096782 5.464121 5.905279 6.025974 8.073492 2.770234 7.726540 6.499902 8.431039 4.334348 2.506776 0.000000 7.211328 8.010901 7.920804 5.486984 4.671596 8.971667 3.113449 2.194660 3.398396 4.422577 3.124709 4.400885 7.263976 4.925709 1.107371 3.001234 7.350728 7.665381 5.593478 8.209950 7.828581 8.129089 3.207592 5.225150 6.006845 0.000000 7.639377 8.460978 8.476992 6.187321 5.191011 8.101982 3.461513 2.169989 4.112601 4.027153 2.627364 4.593524 7.251888 4.820748 1.103825 4.242787 7.123758 7.548301 5.008261 7.577547 7.286060 7.705857 2.356467 5.553386 5.892979 1.777174 0.000000 6.067349 7.049201 6.769301 4.596612 3.797158 7.271633 2.801736 2.190140 2.815708 4.604117 3.381794 4.170225 5.813052 4.897630 1.103995 2.837987 5.940843 6.063744 5.908997 6.530995 6.296662 6.417813 3.648472 4.885254 5.973460 1.781178 1.783578 0.000000 2.428241 3.646878 2.649785 1.041223 2.107378 7.107655 4.138393 5.123351 2.681321 6.979866 6.456732 4.888047 3.431282 6.276889 5.160023 2.644654 4.360532 3.913610 8.493904 5.812087 5.473100 5.128453 7.273371 4.584887 6.975632 5.352706 6.138336 4.427099 0.000000 4.731037 5.803377 5.052412 2.973797 2.918328 8.031717 3.362369 3.740910 2.200305 6.063606 5.151826 4.621360 5.236995 5.820527 3.256810 1.110102 5.846746 5.561214 7.538009 6.951216 6.675611 6.432336 5.730979 4.841218 6.766490 3.142126 4.247027 2.620942 2.456967 0.000000 5.770766 6.475163 6.376634 3.868385 3.379724 9.069880 2.738023 2.937594 2.181533 5.058642 4.187124 3.930477 6.356757 4.935632 2.732709 1.098705 6.670593 6.936473 6.453286 8.030707 7.515733 7.756536 4.762991 4.335427 5.890679 2.259828 3.791328 2.757860 3.738283 1.785794 0.000000 4.523492 5.189772 4.966326 2.624646 2.715470 8.921426 3.374847 4.177105 2.153831 6.066417 5.466269 4.263841 5.544734 5.537719 4.231196 1.108728 6.085949 6.203672 7.534130 7.713869 7.167351 7.271069 6.229634 4.212146 6.324044 3.980479 5.326506 3.942996 2.473133 1.784112 1.789243 0.000000 2.941404 2.762389 4.469004 3.694689 3.245963 4.624332 4.601725 5.704146 4.356007 6.108214 6.338943 4.224861 2.176402 5.075324 6.554965 5.698933 1.093659 3.456233 7.270112 3.460667 2.182254 3.935563 7.284647 3.644758 5.230649 7.329510 7.200233 6.112236 4.510381 5.966861 6.533132 5.923170 0.000000 2.925822 4.341453 2.593925 3.943014 4.581504 4.626770 6.559897 7.354988 5.521508 8.943530 8.495020 7.098002 2.174827 8.277045 7.308536 5.986430 3.456127 1.095135 10.323038 3.461903 3.934592 2.184811 9.206394 6.773809 8.844006 7.891664 7.940820 6.337575 3.729056 5.480258 7.016055 6.144012 4.345822 0.000000 9.616153 9.489378 11.016370 8.414498 7.099069 10.409721 4.880331 4.369394 6.335706 2.177324 3.090929 4.340857 9.449945 3.087540 5.524695 7.135344 8.659189 10.396475 1.107703 9.907228 8.909808 10.605378 3.201262 5.181106 3.202386 5.846070 5.499510 6.453155 8.993218 7.922735 6.637742 7.762306 8.067325 11.113079 0.000000 9.095673 8.876748 10.599716 8.207196 6.853976 9.243488 4.915554 4.636607 6.371566 2.180405 3.426105 4.112717 8.691340 2.726311 5.929993 7.472465 7.704504 9.655855 1.104414 8.847048 7.790859 9.723156 3.738139 4.827140 2.530366 6.526433 5.899709 6.662892 8.888727 8.202197 7.216282 8.122892 7.098057 10.493407 1.780189 0.000000 9.566515 9.634718 10.946212 8.478418 7.118718 9.377444 4.908956 4.125060 6.388401 2.182189 2.722373 4.605947 9.075321 3.432869 5.081922 7.274403 8.231525 9.853834 1.104519 9.066271 8.224019 9.847248 2.499980 5.563652 3.765598 5.647803 4.774092 5.930736 8.984411 7.865630 6.856502 8.085294 7.816733 10.626267 1.780746 1.788281 0.000000 4.993180 5.148504 6.238079 5.728477 5.117208 2.687526 5.827337 6.473164 5.927129 6.640805 6.829313 5.554577 3.412429 5.986011 7.170515 7.285472 2.167001 3.935865 7.526168 2.190752 1.095893 3.459827 7.539401 5.370891 6.142450 8.158343 7.474689 6.712120 6.318881 7.357752 8.001951 7.789078 2.514051 5.030471 8.521891 7.242650 7.782329 0.000000 4.987508 6.149228 5.063830 5.897232 6.061867 2.687930 7.482505 7.977278 6.838631 9.330106 8.879720 7.975343 3.414086 8.879910 7.873395 7.519054 3.938205 2.168855 10.520540 2.190965 3.459985 1.096089 9.421395 7.852651 9.428255 8.674462 8.198319 6.923901 5.789552 6.972635 8.408252 7.964598 5.031564 2.518648 11.463184 10.608155 10.615890 4.367215 0.000000 6.634566 7.153287 7.497713 7.411760 6.927481 1.016064 7.541296 7.867972 7.596049 8.268493 8.209596 7.561651 4.792058 7.926593 8.203642 8.768244 4.055271 4.555812 9.042902 2.100556 2.658997 3.372078 8.677531 7.569864 8.211272 9.248129 8.265737 7.614301 7.737816 8.573968 9.457369 9.402114 4.783756 5.521685 10.114966 8.830273 9.029707 2.466521 3.701416 0.000000 6.633853 7.463204 7.136872 7.464833 7.225420 1.016072 8.102815 8.400282 7.895596 9.246315 8.957352 8.381265 4.793444 8.943830 8.455845 8.846320 4.557199 4.056796 10.164725 2.101201 3.372344 2.660283 9.381641 8.390540 9.372202 9.432702 8.533776 7.688571 7.571058 8.444191 9.596555 9.460595 5.520337 4.788531 11.213931 10.096228 10.115218 3.701106 2.468114 1.742915 0.000000 C16H19N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:19,15,16,14,21,22,17,18,12,11,10,8,9,20,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:41SO1O1NN2NC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s7;s5s7;;s8s10;s7;s1;s10s12;s8;s9;s13;s13;s10;s6;s17s20;s18s20;s11;s12;s14;s15;s15;s15;s4;s16;s16;s16;s17;s18;s19;s19;s19;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3251750 0.1471482 0.1228947 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= 15225 NPrTT= 76763 LenC2= 12921 LenP2D= 39582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.98D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1331.64460664281 -1331.14060058554 0.504006057275 -1331.77642084384 -0.635820258309 -1332.03319865693 -0.256777813085 -1332.26178560717 -0.228586950239 -1332.33165221710 -0.069866609934 -1332.36874666001 -0.037094442911 -1332.37762979829 -0.008883138278 -1332.37928317759 -0.001653379301 -1332.37956903694 -0.000285859350 -1332.37959061028 -0.000021573339 -1332.37963049531 -0.000039885024 -1332.37962741586 0.000003079441 -1332.37963124627 -0.000003830407 -1332.37963119497 0.000000051301 -1332.37963136106 -0.000000166086 -1332.37963138614 -0.000000025081 -1332.37963138889 -0.000000002750 -1332.37963138924 -0.000000000349 -1332.37963138922 0.000000000015 -1332.37963138923 -0.000000000008 -1332.37963139 21 1.326699804062e+03 -6.848659359187e+03 2.326142915061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062449. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.74D+02 1.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.33D+02 3.54D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 6.85D-01 1.42D-01. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 3.48D-04 2.62D-03. 87 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 4.21D-08 1.45D-05. 13 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.16D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.67D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 595 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.594 26.706 248.582 -14.697 -4.088 206.087 510.096 98.329 488.415 -40.650 -6.625 467.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4000.900S Mon Jan 8 11:56:35 2018 -88.28969 -18.75896 -18.75838 -14.05381 -14.03532 -14.03188 -9.97717 -9.94949 -9.94672 -9.93226 -9.93031 -9.92365 -9.92197 -9.91740 -9.91362 -9.91262 -9.90581 -9.89832 -9.89814 -9.89738 -9.89613 -9.89250 -7.88101 -5.90094 -5.89873 -5.89849 -0.97105 -0.92376 -0.87554 -0.86556 -0.79116 -0.78594 -0.75471 -0.70866 -0.69975 -0.69955 -0.68398 -0.66250 -0.62867 -0.62279 -0.61486 -0.58173 -0.55740 -0.54504 -0.53735 -0.51048 -0.49998 -0.49603 -0.47833 -0.46123 -0.43461 -0.42564 -0.41756 -0.41591 -0.41195 -0.39725 -0.39629 -0.38954 -0.38424 -0.38211 -0.37372 -0.36858 -0.36740 -0.36323 -0.36256 -0.35081 -0.34648 -0.33543 -0.32604 -0.32531 -0.30434 -0.30105 -0.29754 -0.29285 -0.25882 -0.24704 -0.24329 -0.23857 -0.23313 -0.23087 -0.22206 -0.21443 -0.19942 -0.18586 -0.08799 -0.06424 -0.06126 -0.05427 -0.03258 -0.01407 -0.00511 0.01494 0.03076 0.04309 0.05875 0.08508 0.08675 0.08939 0.09266 0.09624 0.10013 0.10292 0.11832 0.12713 0.13378 0.13739 0.14326 0.14711 0.14920 0.15618 0.15929 0.16170 0.16258 0.16828 0.17356 0.17951 0.18821 0.19203 0.19809 0.20637 0.20920 0.22326 0.23057 0.23516 0.24838 0.25281 0.26040 0.26504 0.26756 0.27682 0.28340 0.28811 0.29157 0.30741 0.31032 0.31866 0.32323 0.32636 0.32902 0.33520 0.34646 0.35513 0.35672 0.36300 0.36848 0.37190 0.37868 0.38313 0.38800 0.39082 0.39488 0.39733 0.40303 0.40600 0.41126 0.41990 0.42187 0.42932 0.43072 0.43436 0.43972 0.44696 0.45210 0.46252 0.46400 0.47766 0.48548 0.49056 0.49933 0.50185 0.51766 0.53099 0.53454 0.55968 0.56745 0.58599 0.59966 0.61239 0.61558 0.61965 0.62724 0.64155 0.64436 0.65680 0.66207 0.67846 0.68398 0.70873 0.72026 0.72614 0.75242 0.76282 0.77023 0.77942 0.78295 0.80999 0.81542 0.83674 0.85278 0.86243 0.87428 0.88543 0.89469 0.90922 0.93504 0.94533 0.96016 0.96513 0.96601 0.97759 1.00703 1.01078 1.02301 1.03209 1.03617 1.05502 1.06163 1.08104 1.08455 1.09440 1.10627 1.11455 1.13178 1.16835 1.17647 1.18628 1.19928 1.21465 1.22149 1.27202 1.30200 1.32119 1.32682 1.36778 1.37845 1.43056 1.45261 1.45895 1.46869 1.55895 5.08202 5.09661 5.13611 7.39062 22.25962 22.31579 22.51716 22.52975 22.55567 22.58451 22.59923 22.61018 22.61817 22.63772 22.66113 22.68922 22.69606 22.72202 22.75783 22.80336 31.40374 31.46963 31.51876 41.44019 41.45563 191.63111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O N 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 H H H H H H 0.997068 -0.506462 -0.553806 -0.488534 -0.018731 -0.687051 0.223492 0.299762 0.041966 0.460181 -0.564282 -0.357244 -0.121264 -0.411359 -0.821410 -0.793033 -0.167303 -0.231339 -0.811583 0.513220 -0.398804 -0.386505 0.231035 0.264769 0.232746 0.226114 0.230427 0.227763 0.301190 0.224932 0.249622 0.258732 0.278560 0.282807 0.236325 0.224567 0.223108 0.231157 0.229970 0.315404 0.313793 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 22 S O O N N N C C C C C C C C C C C C C C C C 0.997068 -0.506462 -0.553806 -0.187344 -0.018731 -0.057854 0.223492 0.299762 0.041966 0.460181 -0.333247 -0.092475 -0.121264 -0.178612 -0.137105 -0.059748 0.111257 0.051468 -0.127583 0.513220 -0.167647 -0.156535 0.00000 1.12753244e+00 2.97221935e+00 2.02754957e+00 2.92594279e+02 2.67064614e+01 2.48582132e+02 -1.46969675e+01 -4.08849147e+00 2.06087385e+02 -25.0235 -3.5834 -0.0017 0.0004 0.0013 4.6696 7.9954 15.3968 22.4964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.9016 15.3434 22.3592 30.2515 46.6336 56.3991 85.2630 95.5775 122.5410 129.0027 139.0881 150.4733 160.5555 193.5278 202.2882 227.6938 243.0123 256.6429 278.3668 288.9745 308.2663 327.0918 344.2863 354.7733 383.7279 398.7197 412.5939 413.3314 418.7860 432.7171 441.8315 455.1975 482.7167 518.2943 519.2569 544.8369 572.2266 586.1065 600.4089 622.5623 646.0971 715.3827 716.5291 735.9006 781.8403 803.4440 813.7650 817.6471 831.7274 835.3527 887.2941 918.3766 939.2559 948.9655 963.6042 970.0608 971.3757 980.3466 981.3795 1017.8867 1022.0836 1022.5611 1038.7671 1045.8651 1049.7186 1050.8523 1067.7647 1131.4977 1139.9918 1177.0197 1184.6344 1241.8780 1273.4367 1288.9985 1301.3511 1322.1068 1323.8564 1364.7358 1385.5983 1395.4734 1397.8927 1399.2986 1405.5863 1434.7186 1456.7021 1463.0331 1471.1596 1472.7041 1476.8974 1482.2775 1488.6306 1501.3382 1539.8093 1573.5819 1583.8633 1613.4512 1620.1807 1647.9901 2954.3709 2973.1874 2974.5581 3024.3229 3053.8221 3055.6986 3082.4519 3085.3222 3107.7741 3123.7139 3125.3880 3133.3001 3137.7046 3158.5806 3159.0628 3176.1058 3278.9853 3562.4537 3701.5435 1.0223 5.4357 3.9543 4.2919 4.2482 4.9959 3.9076 4.3693 1.2362 4.5247 4.5023 4.5105 5.8492 2.2616 1.6565 7.2332 5.3574 2.6972 5.2029 2.5221 5.2830 4.3564 3.8944 2.5075 5.0162 3.1070 1.0401 2.8057 3.3969 1.5586 3.8186 4.8000 3.5960 2.9699 3.7277 3.0599 4.0157 3.0102 7.0111 6.9123 3.4195 3.2145 4.5821 3.3219 2.4481 6.0085 1.2730 9.6503 1.7927 1.3694 1.2976 3.1830 2.6856 1.3904 1.4893 2.5374 1.9295 1.4695 4.9359 1.5284 1.4585 1.5179 1.5645 1.7074 2.5218 2.4729 4.1954 1.1998 1.6695 1.5338 1.1163 2.2180 1.2831 1.5877 1.2981 2.5855 3.3033 6.6221 1.2223 1.2340 1.2874 5.3602 2.7477 3.7872 1.1235 1.0871 1.0866 1.0833 1.0996 1.1746 2.9222 2.2038 7.4825 6.3709 7.3460 4.8050 6.3589 1.2246 1.0418 1.0384 1.0396 1.0957 1.0950 1.0939 1.0998 1.0995 1.0909 1.0891 1.0946 1.0888 1.0899 1.0952 1.0960 1.0957 1.0747 1.0452 1.1040 0.0004 0.0008 0.0012 0.0023 0.0054 0.0094 0.0167 0.0235 0.0109 0.0444 0.0513 0.0602 0.0888 0.0499 0.0399 0.2209 0.1864 0.1047 0.2375 0.1241 0.2958 0.2746 0.2720 0.1859 0.4352 0.2910 0.1043 0.2824 0.3510 0.1719 0.4392 0.5860 0.4937 0.4701 0.5922 0.5352 0.7747 0.6093 1.4891 1.5785 0.8410 0.9693 1.3861 1.0599 0.8817 2.2852 0.4967 3.8012 0.7307 0.5630 0.6019 1.5817 1.3959 0.7377 0.8147 1.4068 1.0727 0.8321 2.8008 0.9330 0.8977 0.9351 0.9947 1.1004 1.6372 1.6089 2.8182 0.9050 1.2783 1.2520 0.9230 2.0154 1.2259 1.5542 1.2952 2.6627 3.4110 7.2668 1.3827 1.4158 1.4823 6.1837 3.1984 4.5930 1.4046 1.3710 1.3856 1.3843 1.4132 1.5205 3.8153 2.9267 10.4528 9.2945 10.8576 7.3698 9.8347 1.9595 5.3577 5.4084 5.4193 5.9048 6.0167 6.0179 6.1566 6.1668 6.2078 6.2613 6.2994 6.2978 6.3221 6.4379 6.4444 6.5120 6.8076 7.8155 8.9123 0.5155 1.9100 0.6939 0.4967 1.1207 1.2635 0.9354 1.0753 1.2108 0.7078 0.3701 10.1615 1.5129 2.4329 4.1974 9.3927 11.4471 1.3311 11.5862 1.0175 3.1371 6.3709 37.6318 35.1190 7.9471 5.4447 2.0876 0.1528 6.4941 305.8237 122.0035 97.9648 4.0922 27.9427 6.0407 50.9877 0.5688 26.6652 23.6694 0.6580 76.1088 1.1930 3.4301 1.3968 68.7994 40.9797 3.5256 135.9422 80.9632 28.2814 1.8779 4.4854 1.6367 3.7312 9.1313 39.6219 14.2461 1.6488 6.7222 3.5602 3.7161 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