Gaussian 09 GINC-KIMIK2031 CBGUSER 000037373 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 281.1965031999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,8,9,10,12,11,7,13,6,16,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s1s13;s13;s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22158.inp" -scrdir="/scratch/" chk=000037373.chk nprocshared=4 mem=7GB #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 000037373 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 19 16 16 14 12 12 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 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 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 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 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 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 18 19 19 20 21 21 21 22 22 22 16 14 21 15 22 5 9 28 6 10 23 7 11 8 12 9 24 25 26 27 13 29 30 14 31 15 32 16 17 15 18 19 33 20 34 20 35 36 37 38 39 40 41 42 1.3402 1.3619 1.4262 1.3625 1.4266 1.4751 1.4638 1.0191 1.5177 1.5333 1.0965 1.407 1.4035 1.5064 1.4018 1.5275 1.0965 1.0974 1.0966 1.0959 1.5015 1.0991 1.0974 1.3948 1.0851 1.394 1.0877 1.3898 1.39 1.3921 1.3949 1.3949 1.0862 1.3949 1.0859 1.3949 1.0861 1.086 1.0946 1.0945 1.0933 1.0945 1.0935 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 14 15 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 24 4 4 4 8 8 26 5 5 5 13 13 29 6 6 14 7 7 15 10 10 16 2 2 11 3 3 12 1 1 13 13 13 19 16 16 20 17 17 20 18 18 19 2 2 2 37 37 38 3 3 3 40 40 41 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 9 28 28 6 10 23 10 23 23 7 11 11 8 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 29 30 29 30 30 14 31 31 15 32 32 16 17 17 11 15 15 12 14 14 13 18 18 19 33 33 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.0466 117.0377 111.8404 110.1068 109.8535 113.7817 110.2592 103.6689 111.5565 106.2704 110.953 120.7914 120.0306 119.173 120.5026 119.7453 119.6804 112.5165 109.946 108.0868 108.8446 109.561 107.7741 110.9272 110.591 109.0922 110.6352 108.9312 106.5398 111.3757 110.8169 110.9904 106.4142 111.2293 105.7785 120.628 121.0391 118.2682 120.4399 119.8746 119.6853 119.7783 119.5075 120.7142 119.4659 120.5132 120.0207 119.4454 120.5646 119.9889 120.7545 119.5993 119.6461 119.6433 121.4389 118.9072 119.9981 119.9736 120.0283 119.9967 120.0155 119.9873 120.0016 119.9891 120.0093 110.5007 110.6196 108.2682 110.0704 108.6575 108.6618 110.6223 108.2529 110.4954 108.6481 110.0956 108.6629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 21 21 14 14 14 22 22 15 15 15 9 9 9 28 28 28 5 5 5 28 28 28 4 4 10 10 23 23 4 4 4 6 6 6 23 23 23 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 24 24 24 25 25 25 5 5 29 29 30 30 6 6 31 31 7 7 32 32 10 10 17 17 10 10 16 16 2 2 11 11 1 1 13 13 13 13 33 33 16 16 34 34 17 17 35 35 2 2 2 2 2 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 15 37 38 39 12 14 40 41 42 6 10 23 6 10 23 8 26 27 8 26 27 7 11 7 11 7 11 13 29 30 13 29 30 13 29 30 8 12 8 12 14 31 14 31 9 24 25 9 24 25 15 32 15 32 4 26 27 4 26 27 4 26 27 16 17 16 17 16 17 2 15 2 15 3 14 3 14 1 18 1 18 19 33 19 33 3 12 3 12 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -90.1519 89.9982 61.3091 -60.841 -179.8033 -89.6114 90.0026 -60.594 -179.5319 61.5863 -46.3487 79.8538 -161.3262 -168.784 -42.5815 76.2385 63.3123 -59.8302 -176.6927 -174.1078 62.7497 -54.1128 16.3916 -164.4314 -109.1252 70.0517 129.8215 -51.0016 155.0469 36.7878 -80.4355 -77.5091 164.2318 47.0085 40.775 -77.4841 165.2926 -3.2937 179.7934 177.5224 0.6095 -179.3262 3.6492 -0.1359 -177.1606 18.9426 140.4368 -102.1666 -164.1425 -42.6483 74.7483 -0.7978 179.023 -177.7363 2.0846 -48.3189 74.7981 -168.4098 -170.4383 -47.3213 69.4707 71.9434 -164.9396 -48.1476 119.9988 -59.9573 -119.1272 60.9167 -4.3844 175.6595 179.9899 -0.1594 -2.9045 176.9461 -179.8808 0.5029 0.298 -179.3183 -0.0335 -179.9582 179.922 -0.0027 179.9564 -1.2375 0.0007 178.8068 0.2147 179.8267 -179.6344 -0.0224 -179.9204 0.0037 0.0052 179.9293 -0.0013 179.7395 -178.8377 0.9031 -0.0058 -179.9746 -179.9299 0.1013 0.0039 179.9726 -179.737 0.2318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13300 LenP2D= 42443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00529 0.00645 0.00806 0.01167 0.01199 0.01339 0.01347 0.01476 0.01590 0.01700 0.01920 0.02106 0.02119 0.02153 0.02156 0.02156 0.02156 0.02159 0.02172 0.02188 0.02192 0.02198 0.02201 0.02234 0.02303 0.03145 0.03471 0.03965 0.04470 0.05206 0.05445 0.05592 0.05680 0.06140 0.06409 0.08206 0.08875 0.09305 0.09636 0.10200 0.10251 0.10332 0.10725 0.10767 0.12266 0.13078 0.14787 0.15646 0.15946 0.15987 0.16000 0.16000 0.16000 0.16001 0.16010 0.16024 0.16097 0.16236 0.16513 0.17138 0.19842 0.20247 0.22041 0.22589 0.23124 0.23384 0.23600 0.24419 0.24686 0.24962 0.25001 0.25014 0.25058 0.26445 0.28723 0.29083 0.29783 0.30415 0.31932 0.32837 0.33616 0.33848 0.33984 0.34022 0.34077 0.34130 0.34135 0.34279 0.34285 0.34297 0.34340 0.34413 0.34446 0.34625 0.34974 0.35121 0.35257 0.35279 0.35284 0.35458 0.36241 0.38773 0.41119 0.41619 0.42009 0.42284 0.42936 0.43629 0.44877 0.45963 0.46050 0.46337 0.46486 0.47133 0.47912 0.48492 0.50213 0.52609 0.55126 RFO step: Lambda=-3.41202560D-07. 1 2 3 0.00258899 0.00000381 0.00000000 0.00000198 0.00000046 0.00000046 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 R43 R44 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 A71 A72 A73 A74 A75 A76 A77 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.67329 2.68164 2.79816 2.67607 2.79895 2.79341 2.79526 1.94149 2.89225 3.00621 2.09431 2.68992 2.67616 2.88005 2.67583 2.90867 2.09197 2.09402 2.11060 2.08790 2.86081 2.09544 2.08473 2.65898 2.06874 2.66008 2.07138 2.66802 2.68474 2.68965 2.65395 2.66917 2.07316 2.67027 2.06776 2.67449 2.06939 2.06913 2.09208 2.08951 2.08074 2.08773 2.08047 2.09199 1.98285 2.00131 2.00206 1.95841 1.97252 1.92049 1.94097 1.87637 1.96578 1.89000 1.86656 2.11763 2.08763 2.07791 2.11753 2.07910 2.08480 1.95435 1.92608 1.89512 1.92253 1.89217 1.87115 1.89597 1.97661 1.89138 1.90825 1.92072 1.87061 2.01495 1.85024 1.89201 1.89883 1.92060 1.88200 2.12126 2.11116 2.05077 2.12384 2.10304 2.05620 2.13377 2.12460 2.02479 2.07229 2.12509 2.08521 2.06876 2.13503 2.07871 2.06656 2.05113 2.16547 2.12435 2.06984 2.08898 2.06621 2.08991 2.12705 2.09525 2.09323 2.09470 2.09026 2.09046 2.10246 1.92090 1.93509 1.84286 1.91621 1.91931 1.92842 1.93666 1.84010 1.92068 1.93174 1.91606 1.91745 -1.96554 1.21320 1.09910 -1.02442 -3.11342 -2.07347 1.10842 -0.99909 -3.09126 1.12514 -0.88478 1.30580 -2.93954 3.11638 -0.97623 1.06161 1.16330 -0.96038 -3.03339 -2.84473 1.31478 -0.75823 0.32482 -2.82218 -1.85155 1.28463 2.37113 -0.77588 2.99044 0.88707 -1.12957 -1.12763 3.05218 1.03555 0.94661 -1.15677 3.10979 -0.07733 3.12826 3.06965 -0.00795 -3.11433 0.02553 0.02197 -3.12135 0.32663 2.47500 -1.76202 -2.87916 -0.73079 1.31536 0.00245 3.12834 -3.07636 0.04953 -0.81743 1.34750 -2.88550 -2.96780 -0.80287 1.24731 1.27296 -2.84530 -0.79511 1.86596 -1.26857 -2.34050 0.80816 -0.28216 2.86649 -3.13521 -0.02990 0.00805 3.11336 -3.11289 -0.01026 0.04400 -3.13655 0.02077 -3.12891 -3.12750 0.00600 3.12481 -0.02222 -0.01014 3.12602 -0.05433 3.12777 3.12468 0.02360 3.13588 -0.00007 0.00232 -3.13364 0.00609 -3.14049 -3.13001 0.00659 -0.00676 3.13969 3.12907 -0.00767 0.00272 3.13943 -3.13388 0.00283 0.00025 0.00006 0.00001 0.00010 0.00002 0.00005 0.00010 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00006 -0.00002 -0.00001 -0.00006 -0.00002 -0.00007 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 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0.00102 0.00088 0.00101 0.00049 0.00068 0.00070 0.00080 0.00087 -0.00038 -0.00035 -0.00026 0.00084 0.00087 0.00097 0.00034 0.00025 0.00027 -0.00089 -0.00099 -0.00096 0.00019 0.00019 0.00049 0.00049 0.00008 0.00008 0.00149 0.00152 0.00162 0.00139 0.00143 0.00152 0.00160 0.00163 0.00173 0.00024 0.00010 0.00024 0.00010 -0.00015 0.00024 -0.00015 0.00024 -0.00026 -0.00023 -0.00015 -0.00012 -0.00009 0.00000 0.00001 0.00019 -0.00013 0.00005 -0.00010 -0.00028 -0.00007 -0.00023 -0.00041 -0.00020 -0.00033 -0.00050 -0.00030 -0.00178 -0.00161 -0.00179 -0.00161 -0.00189 -0.00171 -0.00011 0.00008 -0.00048 -0.00029 0.00012 -0.00007 -0.00006 -0.00025 0.00035 0.00009 0.00018 -0.00007 -0.00023 -0.00024 -0.00006 -0.00008 0.00003 0.00022 -0.00017 0.00003 -0.00015 -0.00017 0.00011 0.00009 0.00017 0.00001 0.00018 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00013 -0.00010 0.00002 0.00005 0.00084 0.00034 -0.00004 0.00043 -0.00003 0.00060 0.00068 0.00023 -0.00018 -0.00012 -0.00004 -0.00016 0.00014 -0.00015 0.00010 -0.00009 0.00001 -0.00005 -0.00019 -0.00009 -0.00034 -0.00005 -0.00003 -0.00021 -0.00004 -0.00021 -0.00002 -0.00005 0.00005 -0.00001 -0.00016 -0.00007 0.00001 0.00005 -0.00005 -0.00008 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00030 -0.00026 -0.00074 -0.00078 -0.00091 -0.00013 -0.00029 -0.00022 0.00051 0.00006 0.00005 0.00007 -0.00011 0.00004 0.00006 -0.00003 -0.00002 -0.00006 0.00003 0.00008 0.00005 -0.00001 -0.00008 -0.00025 -0.00017 -0.00017 0.00013 0.00013 0.00035 0.00000 -0.00018 0.00002 0.00010 0.00002 0.00004 -0.00005 -0.00010 0.00015 -0.00003 0.00003 0.00000 0.00007 0.00026 -0.00033 0.00012 -0.00014 0.00002 -0.00003 -0.00005 0.00006 -0.00021 -0.00017 0.00039 0.00007 -0.00007 0.00000 -0.00016 -0.00005 0.00022 0.00011 -0.00014 0.00003 -0.00007 -0.00002 0.00009 0.00000 -0.00009 0.00012 0.00008 -0.00007 -0.00004 -0.00001 0.00011 -0.00003 -0.00012 0.00011 -0.00006 0.00009 0.00011 0.00204 0.00200 0.00202 0.00087 0.00122 0.00165 0.00173 0.00175 -0.00073 -0.00038 -0.00060 0.00203 0.00238 0.00215 0.00088 0.00101 0.00080 -0.00182 -0.00170 -0.00191 0.00026 0.00048 0.00037 0.00059 -0.00004 0.00018 0.00233 0.00234 0.00237 0.00232 0.00233 0.00236 0.00272 0.00273 0.00276 0.00039 0.00019 0.00017 -0.00003 -0.00030 -0.00022 -0.00009 -0.00001 -0.00021 -0.00017 -0.00020 -0.00001 0.00003 -0.00001 0.00010 0.00017 -0.00009 -0.00003 -0.00052 -0.00081 -0.00024 -0.00055 -0.00084 -0.00027 -0.00047 -0.00076 -0.00019 -0.00252 -0.00248 -0.00268 -0.00265 -0.00255 -0.00252 0.00015 0.00013 0.00007 0.00005 0.00028 -0.00006 0.00022 -0.00012 0.00020 -0.00001 0.00018 -0.00004 -0.00006 0.00003 -0.00003 0.00006 -0.00042 -0.00007 -0.00041 -0.00005 -0.00017 -0.00014 0.00004 0.00008 0.00011 0.00000 0.00002 -0.00009 0.00003 0.00003 -0.00001 -0.00001 -0.00011 -0.00010 0.00000 0.00000 2.67414 2.68198 2.79813 2.67650 2.79892 2.79401 2.79594 1.94172 2.89207 3.00609 2.09426 2.68976 2.67630 2.87990 2.67593 2.90858 2.09198 2.09398 2.11041 2.08781 2.86047 2.09538 2.08470 2.65877 2.06870 2.65987 2.07136 2.66797 2.68479 2.68963 2.65380 2.66910 2.07318 2.67033 2.06771 2.67441 2.06937 2.06911 2.09208 2.08948 2.08072 2.08769 2.08045 2.09198 1.98255 2.00105 2.00131 1.95764 1.97160 1.92037 1.94068 1.87615 1.96628 1.89006 1.86661 2.11771 2.08753 2.07794 2.11759 2.07907 2.08478 1.95429 1.92610 1.89520 1.92258 1.89216 1.87107 1.89572 1.97644 1.89120 1.90838 1.92085 1.87096 2.01495 1.85006 1.89203 1.89894 1.92062 1.88204 2.12120 2.11106 2.05092 2.12381 2.10307 2.05620 2.13385 2.12486 2.02446 2.07242 2.12495 2.08523 2.06873 2.13498 2.07877 2.06634 2.05095 2.16586 2.12442 2.06977 2.08898 2.06604 2.08986 2.12727 2.09535 2.09309 2.09473 2.09018 2.09044 2.10256 1.92090 1.93499 1.84298 1.91629 1.91924 1.92839 1.93665 1.84021 1.92065 1.93162 1.91617 1.91739 -1.96545 1.21332 1.10114 -1.02242 -3.11140 -2.07260 1.10963 -0.99744 -3.08953 1.12689 -0.88551 1.30542 -2.94015 3.11840 -0.97385 1.06376 1.16418 -0.95937 -3.03260 -2.84655 1.31308 -0.76014 0.32509 -2.82170 -1.85118 1.28521 2.37109 -0.77570 2.99277 0.88940 -1.12719 -1.12531 3.05450 1.03791 0.94933 -1.15404 3.11255 -0.07694 3.12845 3.06982 -0.00797 -3.11463 0.02531 0.02188 -3.12136 0.32642 2.47484 -1.76223 -2.87918 -0.73077 1.31536 0.00256 3.12851 -3.07645 0.04950 -0.81796 1.34669 -2.88574 -2.96836 -0.80372 1.24704 1.27248 -2.84606 -0.79530 1.86344 -1.27105 -2.34318 0.80551 -0.28472 2.86397 -3.13506 -0.02977 0.00813 3.11341 -3.11261 -0.01032 0.04422 -3.13668 0.02098 -3.12892 -3.12733 0.00596 3.12474 -0.02220 -0.01017 3.12607 -0.05475 3.12770 3.12428 0.02355 3.13571 -0.00021 0.00236 -3.13356 0.00620 -3.14049 -3.12999 0.00650 -0.00672 3.13972 3.12907 -0.00768 0.00262 3.13933 -3.13388 0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000026 0.009822 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.671275e-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 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 18 19 19 20 21 21 21 22 22 22 16 14 21 15 22 5 9 28 6 10 23 7 11 8 12 9 24 25 26 27 13 29 30 14 31 15 32 16 17 15 18 19 33 20 34 20 35 36 37 38 39 40 41 42 1.4146 1.4191 1.4807 1.4161 1.4811 1.4782 1.4792 1.0274 1.5305 1.5908 1.1083 1.4234 1.4162 1.5241 1.416 1.5392 1.107 1.1081 1.1169 1.1049 1.5139 1.1089 1.1032 1.4071 1.0947 1.4077 1.0961 1.4119 1.4207 1.4233 1.4044 1.4125 1.0971 1.413 1.0942 1.4153 1.0951 1.0949 1.1071 1.1057 1.1011 1.1048 1.1009 1.107 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 A71 A72 A73 A74 A75 A76 A77 14 15 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 24 4 4 4 8 8 26 5 5 5 13 13 29 6 6 14 7 7 15 10 10 16 2 2 11 3 3 12 1 1 13 13 13 19 16 16 20 17 17 20 18 18 19 2 2 2 37 37 38 3 3 3 40 40 41 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 9 28 28 6 10 23 10 23 23 7 11 11 8 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 29 30 29 30 30 14 31 31 15 32 32 16 17 17 11 15 15 12 14 14 13 18 18 19 33 33 20 34 34 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.6087 114.6663 114.7095 112.2087 113.0169 110.0361 111.2093 107.5082 112.6307 108.289 106.946 121.3314 119.6125 119.0554 121.3256 119.1237 119.4502 111.9762 110.356 108.5825 110.1529 108.4133 107.209 108.6311 113.2513 108.3679 109.3349 110.0489 107.1782 115.4483 106.0109 108.4044 108.7952 110.0423 107.8305 121.5391 120.9605 117.5003 121.6872 120.4954 117.8116 122.2563 121.7309 116.0117 118.7336 121.7587 119.4739 118.5313 122.3281 119.1011 118.405 117.5209 124.0725 121.7164 118.5931 119.6897 118.3849 119.7431 121.8712 120.0488 119.9331 120.0174 119.7628 119.7743 120.4624 110.0597 110.8722 105.5882 109.791 109.9684 110.4905 110.9626 105.4301 110.0469 110.6805 109.7823 109.8618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 21 21 14 14 14 22 22 15 15 15 9 9 9 28 28 28 5 5 5 28 28 28 4 4 10 10 23 23 4 4 4 6 6 6 23 23 23 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 24 24 24 25 25 25 5 5 29 29 30 30 6 6 31 31 7 7 32 32 10 10 17 17 10 10 16 16 2 2 11 11 1 1 13 13 13 13 33 33 16 16 34 34 17 17 35 2 2 2 2 2 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 15 37 38 39 12 14 40 41 42 6 10 23 6 10 23 8 26 27 8 26 27 7 11 7 11 7 11 13 29 30 13 29 30 13 29 30 8 12 8 12 14 31 14 31 9 24 25 9 24 25 15 32 15 32 4 26 27 4 26 27 4 26 27 16 17 16 17 16 17 2 15 2 15 3 14 3 14 1 18 1 18 19 33 19 33 3 12 3 12 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -112.6171 69.5115 62.9737 -58.6949 -178.3859 -118.8008 63.5076 -57.2437 -177.1162 64.4656 -50.6942 74.8167 -168.4235 178.5553 -55.9338 60.8261 66.6519 -55.0258 -173.8007 -162.991 75.3313 -43.4436 18.611 -161.6992 -106.0862 73.6036 135.8556 -44.4546 171.3396 50.8251 -64.7194 -64.6087 174.8768 59.3324 54.2366 -66.2779 178.1777 -4.4307 179.2362 175.8778 -0.4552 -178.438 1.463 1.2588 -178.8401 18.7148 141.8073 -100.9566 -164.964 -41.8715 75.3647 0.1406 179.2409 -176.2623 2.838 -46.8355 77.2059 -165.3271 -170.0427 -46.0013 71.4656 72.935 -163.0236 -45.5567 106.9118 -72.6835 -134.1008 46.304 -16.1667 164.2381 -179.6343 -1.7132 0.4614 178.3825 -178.3553 -0.5877 2.5211 -179.7112 1.1903 -179.2733 -179.1928 0.3436 179.0381 -1.2733 -0.581 179.1075 -3.1129 179.2081 179.031 1.3521 179.6729 -0.0041 0.1327 -179.5443 0.3488 -179.937 -179.3364 0.3778 -0.3871 179.8909 179.2827 -0.4394 0.156 179.8762 -179.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.1965031999998 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0.26871 1.5111 0.7802 0.3176 1.7300 -116.6322 -116.3445 -132.8904 -2.7955 2.4279 -2.2028 5.3235 5.6112 -10.9347 -2.7955 2.4279 -2.2028 -32.5781 -12.7337 3.1732 27.0829 -14.4059 40.4660 15.5993 -5.2871 -29.3556 12.3119 -4851.0516 -2927.9334 -666.9870 -38.7380 -40.1214 -12.8190 2.4890 22.8395 0.8433 -1242.3640 -931.1839 -664.3354 -48.0466 5.0728 -9.1806 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 0 281.1965031999998 AuxInfo=1/0/N:22,21,19,20,17,18,8,9,10,12,11,7,13,6,16,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s1s13;s13;s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.877786 0.000000 5.802447 2.928250 0.000000 4.944439 6.165521 6.465408 0.000000 3.892651 4.976499 5.793887 1.478207 0.000000 3.700454 3.744053 4.263632 2.465326 1.530513 0.000000 4.318753 4.262396 3.740756 2.814069 2.575724 1.423445 0.000000 5.130855 5.784492 4.963623 2.451914 3.013344 2.569962 1.524058 0.000000 4.937819 6.545847 6.243794 1.479190 2.490207 2.880009 2.539216 1.539203 0.000000 2.893113 5.509757 6.551976 2.533234 1.590819 2.597484 3.596433 3.988858 3.178227 0.000000 3.676803 2.431750 3.757296 3.765746 2.547550 1.416164 2.447388 3.856570 4.291684 3.275752 0.000000 4.817248 3.753202 2.427163 4.219953 3.864223 2.448097 1.415991 2.539659 3.843979 4.782622 2.800386 0.000000 2.427916 4.999483 6.613073 3.898616 2.625299 3.196640 4.406533 5.168827 4.602527 1.513874 3.209970 5.325869 0.000000 4.250129 1.419065 2.487342 4.911890 3.854604 2.463738 2.843963 4.366365 5.174419 4.548429 1.407074 2.440511 4.390938 0.000000 4.806957 2.483081 1.416116 5.097877 4.378765 2.848558 2.465872 3.847859 4.996291 5.189202 2.444665 1.407653 5.341860 1.423299 0.000000 1.414646 4.680846 6.262016 4.909696 3.632492 3.703091 4.717355 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5.945071 7.240602 7.506976 4.407897 3.502951 7.486212 3.102911 2.439230 7.234144 8.105019 7.609835 8.447654 8.213435 3.560139 0.000000 4.569635 5.017824 6.235823 2.097390 1.108261 2.152972 3.358306 3.890181 3.407358 2.187852 2.723970 4.527922 2.806155 4.091778 4.836775 3.987010 3.021383 5.015410 4.264591 5.121428 6.077638 6.821928 0.000000 5.339944 6.274713 5.023813 3.411956 3.947071 3.399657 2.173023 1.107024 2.183747 4.669763 4.575938 2.734853 5.816944 4.872232 4.115638 6.090931 6.986700 7.367836 8.135358 8.303757 6.856965 6.140143 4.904500 0.000000 6.150439 6.183889 5.238005 2.789834 3.556516 3.149144 2.151050 1.108110 2.162071 4.777240 4.356341 2.931103 5.962436 4.799750 4.213170 6.547052 6.863710 7.798089 8.068408 8.484469 7.107774 6.005149 4.216642 1.783052 0.000000 4.263126 6.699888 6.445994 2.177108 2.778137 3.183985 2.931812 2.180580 1.116884 2.882000 4.499744 4.145193 4.275145 5.368865 5.228704 4.814025 5.438786 6.213774 6.716627 7.047535 7.269184 7.592066 3.819541 2.432075 3.072249 0.000000 5.948810 7.583812 7.120970 2.106831 3.417874 3.923084 3.479161 2.180802 1.104869 4.075302 5.339106 4.694339 5.556918 6.201142 5.933067 6.331396 6.488472 7.718369 7.849936 8.390958 8.385048 8.076981 4.197614 2.599747 2.407962 1.788039 0.000000 5.432349 7.010530 7.476972 1.027392 2.094925 3.379821 3.835667 3.359857 2.105220 2.736335 4.586437 5.245000 4.120814 5.819987 6.097960 5.278259 4.663939 6.563517 6.069080 6.895264 7.952355 8.268882 2.425181 4.237571 3.624491 2.616589 2.350020 0.000000 3.772495 6.526669 7.607446 2.662964 2.175628 3.508442 4.451280 4.571694 3.450619 1.108858 4.259271 5.733727 2.145476 5.585990 6.225976 3.340768 2.768590 4.549167 4.133560 4.861804 7.168208 8.527113 2.505551 5.276352 5.263572 3.178588 4.118490 2.427875 0.000000 2.435378 5.763587 6.405579 2.807657 2.203611 2.823809 3.446955 3.683204 2.899983 1.103189 3.635385 4.567150 2.157213 4.709901 5.114510 2.668560 3.451042 4.067715 4.622721 4.869904 6.178532 7.525521 3.091152 4.129519 4.633696 2.258312 3.805276 3.114584 1.787661 0.000000 3.764455 2.609135 4.628133 4.156602 2.763690 2.190677 3.449294 4.754563 4.937945 3.240002 1.094730 3.894613 2.775138 2.144955 3.422106 3.109026 3.032907 3.649531 3.566696 3.845703 3.602985 5.120070 2.593565 5.536746 5.239713 5.101419 5.969273 4.804480 4.118967 3.842984 0.000000 5.606251 4.628667 2.610396 4.866132 4.758329 3.448105 2.186737 2.748894 4.222675 5.665056 3.896194 1.096128 6.313596 3.422981 2.150064 6.285273 7.363179 7.254118 8.217486 8.169700 5.156092 3.677744 5.477086 2.575566 2.983741 4.527920 4.901499 5.877263 6.569613 5.324027 4.990107 0.000000 4.590809 5.981410 7.969573 4.345818 3.273232 4.268083 5.633244 6.277354 5.535655 2.761162 4.231174 6.669670 2.171134 5.542392 6.653310 3.400128 1.097071 3.921025 2.175692 3.441476 6.718400 8.556859 2.696001 7.149755 6.799539 5.517237 6.301072 4.221902 2.629424 3.799968 3.461008 7.701073 0.000000 2.618698 4.995685 6.799865 7.020693 5.695759 5.460380 6.350995 7.447954 7.331918 4.729203 4.785125 6.596704 3.462711 5.108044 6.058060 2.166667 3.917695 1.094212 3.451128 2.196998 4.455131 7.686719 5.959878 7.760993 8.367045 6.780888 8.376449 7.438140 5.460349 4.728554 4.379373 7.479960 5.014673 0.000000 5.292804 6.128509 8.682811 6.659816 5.372209 5.898145 7.296177 8.251959 7.740127 4.739370 5.289817 8.015640 3.460667 6.251526 7.587161 3.878327 2.176666 3.439443 1.095076 2.180108 6.550540 9.118552 4.826548 9.046079 8.834250 7.611326 8.617507 6.673517 4.858954 5.584265 4.263286 9.099277 2.502289 4.362231 0.000000 4.582398 5.669853 8.175780 7.733470 6.317057 6.383194 7.598481 8.740895 8.470990 5.476803 5.528997 7.996511 3.963029 6.069196 7.341166 3.415554 3.444306 2.175368 2.184758 1.094939 5.498317 8.725767 6.130030 9.310533 9.498812 8.123185 9.478148 7.972150 5.936864 5.943887 4.672338 9.018285 4.348777 2.534632 2.518216 0.000000 3.819165 2.131363 3.850958 6.868911 5.579612 4.522570 5.052461 6.496168 7.065610 5.520335 3.383986 4.626087 4.710907 2.728046 3.543666 3.820707 5.280668 3.591058 5.125312 4.330985 1.107080 4.501910 5.835580 6.779445 7.185521 6.874051 8.161899 7.644520 6.569280 5.541185 3.420841 5.430629 6.172456 3.373050 5.929803 4.666002 0.000000 5.051582 2.140522 2.509664 7.390939 6.305142 4.949785 5.037357 6.465255 7.388009 6.581814 3.927489 4.138517 6.085629 2.707461 2.869033 5.332320 6.761053 5.335205 6.774782 6.103587 1.105723 3.054178 6.637171 6.605287 7.007738 7.327347 8.423727 8.298214 7.678563 6.498429 4.337937 4.682519 7.539845 5.101756 7.555165 6.454302 1.810305 0.000000 5.597278 2.069097 3.962331 8.035431 6.763007 5.604287 6.081018 7.591488 8.334490 6.969839 4.296246 5.422870 6.153322 3.327356 4.081372 5.439853 6.464227 5.060230 6.150977 5.451403 1.101081 4.008318 6.828806 7.927837 8.091491 8.314741 9.405515 8.846396 7.995375 7.126640 4.263719 6.146348 7.245202 4.870765 6.738050 5.561653 1.808474 1.813111 0.000000 6.857138 2.389453 2.141293 7.349008 6.491936 5.067616 5.005352 6.360935 7.515397 7.361700 4.125132 3.977219 7.155986 2.832964 2.715086 6.909108 7.612401 7.133957 7.818474 7.588557 2.988138 1.104779 6.579536 6.697880 6.460688 7.859510 8.413719 8.296972 8.371963 7.509952 4.631466 4.403078 8.073466 7.241070 8.408416 8.021421 4.018402 2.780655 3.242605 0.000000 7.697207 3.898881 2.067254 8.287016 7.615690 6.103659 5.645569 6.805289 8.152315 8.467047 5.417432 4.334751 8.408810 4.063056 3.332240 8.037221 9.061176 8.333966 9.333988 8.987771 4.034402 1.100935 7.892180 6.871366 6.875267 8.451104 8.969643 9.291699 9.510035 8.413439 6.115900 4.321354 9.567800 8.291060 10.014935 9.430866 5.007128 3.330462 4.340175 1.814297 0.000000 7.522437 3.742224 2.131532 7.066649 6.553771 5.118006 4.635056 5.699381 7.047797 7.661022 4.625717 3.490013 7.807579 3.513233 2.755768 7.739139 8.395962 8.240156 8.862998 8.789291 4.485713 1.107035 6.740955 5.950864 5.558811 7.546632 7.784354 8.050761 8.616000 7.726811 5.384664 3.553415 8.718943 8.429713 9.496294 9.369783 5.383985 4.081552 4.955774 1.809399 1.807137 0.000000 0.3419612 0.2458496 0.1651895 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13293 LenP2D= 42340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1001.28287969797 -1001.37932499499 -0.096445297016 -1001.57379517966 -0.194470184668 -1001.58795530611 -0.014160126448 -1001.61013463714 -0.022179331034 -1001.61124967135 -0.001115034209 -1001.61128522722 -0.000035555866 -1001.61130288209 -0.000017654870 -1001.61132999169 -0.000027109600 -1001.61132991725 0.000000074431 -1001.61133047176 -0.000000554505 -1001.61133061135 -0.000000139595 -1001.61133063832 -0.000000026966 -1001.61133063946 -0.000000001139 -1001.61133063962 -0.000000000164 -1001.61133063960 0.000000000026 -1001.61133064 16 9.982237690324e+02 -6.027772777323e+03 2.183734532788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.94515299e-01 3.06955734e-01 1.24960711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 8 8 7 6 6 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 1 -0.024116809 0.003845463 -0.043576972 -0.006685768 -0.026522289 0.031868647 -0.014949889 -0.023633657 -0.030655807 -0.017309980 -0.000902820 0.004004300 -0.002064933 0.009644025 0.013303275 0.002283307 0.006496145 -0.000032574 -0.001459028 0.005705281 -0.001678656 0.002669850 0.000778095 -0.001641289 -0.004672988 0.008600799 0.000089213 0.011353369 -0.005185754 -0.007623703 0.003879222 0.004943356 0.003229912 0.001734514 0.006560273 0.000086314 -0.015622586 0.021484957 -0.015140912 0.014053408 0.013221193 -0.003780019 -0.002438612 0.018447755 0.001684639 0.028965919 -0.014480152 0.041727511 0.009820061 -0.005451817 0.008599287 -0.000634094 -0.011977242 -0.012414838 0.006500702 0.000586109 0.012941732 0.004551678 -0.008221351 0.001694605 0.003004500 -0.009457122 -0.011805239 -0.008678762 -0.004573487 0.011315602 0.008230259 -0.006047239 0.003813886 -0.004875460 0.001837845 -0.004689389 -0.002828071 0.004840465 0.004339255 0.000736203 -0.002944057 -0.014559410 -0.000462503 0.006596068 0.001030241 0.007238183 0.004680678 0.004417032 0.001195271 0.008555438 0.003608403 -0.003025701 -0.001312400 -0.002427281 0.005272614 -0.002991614 0.001733450 -0.005551311 0.000358513 -0.002271560 -0.002297759 0.006222865 0.002128213 -0.000218304 -0.004366152 -0.005435048 0.003217889 -0.000660047 0.005485680 0.002875245 -0.005385303 0.000390095 0.008657218 0.002591925 -0.005140246 -0.004117319 0.000483341 -0.008195776 -0.000543574 -0.004340195 0.004285419 0.003218839 -0.002632056 0.008218279 -0.002699223 -0.003248384 -0.004064394 -0.004205579 0.007852551 0.005138123 0.043576972 0.010609717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.63918106956 -1001.63919472927 -0.000013659710 -1001.63919411324 0.000000616030 -1001.63919496139 -0.000000848147 -1001.63919497141 -0.000000010023 -1001.63919497540 -0.000000003990 -1001.63919497569 -0.000000000287 -1001.63919497572 -0.000000000027 -1001.63919497570 0.000000000022 -1001.63919498 9 9.966781513463e+02 -5.990465934643e+03 2.166252980269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 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 -24.269109 -18.771675 -18.770286 -13.982377 -9.985990 -9.949049 -9.947222 -9.937928 -9.932112 -9.931767 -9.926400 -9.920588 -9.918263 -9.917898 -9.915972 -9.913868 -9.906798 -9.905065 -9.904210 -9.894254 -9.893903 -9.893755 -1.096508 -0.952830 -0.933159 -0.835072 -0.790977 -0.767511 -0.722318 -0.698694 -0.684877 -0.681396 -0.663701 -0.633184 -0.621535 -0.608548 -0.570228 -0.557508 -0.553124 -0.542507 -0.534511 -0.485939 -0.476904 -0.465698 -0.452552 -0.440828 -0.434973 -0.425117 -0.423626 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15.956114 15.955425 15.955240 15.958818 15.958442 15.958555 15.954434 15.958719 15.955450 15.955140 15.954778 15.955944 15.954637 15.953763 15.956050 15.952539 15.953089 15.956259 3.671045 2.435172 2.616228 1.669794 1.558011 1.594164 1.484436 1.588410 1.692253 1.776516 1.627379 1.594467 1.617280 1.600268 1.611068 1.618336 1.558347 1.561656 1.501538 1.625277 1.720378 1.260711 1.523469 1.487598 1.553189 1.487153 1.423414 1.221677 1.356926 1.312901 1.389093 1.403592 1.477824 1.382791 1.390973 1.201170 1.418211 1.385550 1.335623 1.624535 1.331060 1.650296 1.571202 1.420808 1.442468 1.335044 2.098371 1.711972 1.578036 1.547177 1.800733 1.849029 1.357747 1.582328 1.701769 1.933803 1.698669 1.715128 1.400137 1.616663 1.456311 1.657177 1.936746 2.293534 1.526679 1.766582 1.684834 1.494960 1.315846 1.233695 1.402049 1.364517 1.231514 1.155312 1.176128 1.286814 1.375215 1.408047 1.306386 1.332849 1.211808 1.340695 1.290978 1.506614 1.562938 1.310435 1.538918 1.308351 1.170485 1.513246 1.424842 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2.879036 2.946158 2.976550 2.804580 2.861301 3.128202 3.001098 3.003878 2.912275 2.975838 3.421935 5.410899 5.403911 6.451620 57.408023 57.404891 57.407520 57.391988 57.407737 57.399295 57.405729 57.407907 57.406222 57.409709 57.396506 57.395685 57.385549 57.391763 57.398498 57.398491 57.382937 57.388717 80.072302 105.842510 105.839928 135.433264 9.966781513463D+02 PT4613.600S Sun May 7 01:45:39 2017 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 42 F O O N C C 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 H -0.162903 -0.271505 -0.274020 -0.276863 -0.299294 0.337412 0.337996 -0.514833 -0.477900 -0.635553 -0.542311 -0.551187 0.351896 0.176520 0.187596 0.152000 -0.368496 -0.396532 -0.258156 -0.204024 -0.535203 -0.531506 0.276608 0.211598 0.239349 0.202962 0.218316 0.252740 0.224681 0.259731 0.280285 0.257007 0.252166 0.251327 0.234257 0.236635 0.222474 0.233989 0.227364 0.234647 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22.52582 22.54161 22.54780 22.56883 22.58513 22.62170 22.62549 22.65254 22.65966 22.68655 22.69938 22.72668 22.74125 22.76607 22.82808 31.51795 41.56294 41.57835 53.00609 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 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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 42 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|42 H 1S|2S 1.13098 0.86133 1.02533 0.91675 1.31273 1.41101 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0.50904 0.23547 0.51441 0.25995 0.51288 0.26771 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 42 F O O N C C 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 H -0.201474 -0.304767 -0.300912 -0.298528 -0.292806 0.361853 0.324840 -0.503322 -0.455869 -0.587981 -0.557188 -0.538937 0.367357 0.191732 0.194621 0.164500 -0.375469 -0.380537 -0.245840 -0.204249 -0.531958 -0.530998 0.250578 0.211235 0.234620 0.198165 0.214110 0.257880 0.209342 0.248383 0.274465 0.252903 0.240054 0.250979 0.228218 0.232886 0.227532 0.249423 0.224617 0.255485 0.225645 0.219413 0.00000 6.30842238e-01 1.59242918e-01 3.30755677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6034 0.4048 0.8407 1.8552 -119.8529 -109.5502 -133.8885 0.6826 4.2739 -0.6653 1.2443 11.5470 -12.7913 0.6826 4.2739 -0.6653 -13.9222 -22.6808 2.5018 17.6860 -29.4710 38.8518 19.0091 -3.4687 -22.5504 18.5082 -4736.5870 -3079.1438 -710.2832 -46.1585 -44.5673 -1.2934 64.6074 -8.6128 64.9939 -1208.6059 -899.1813 -707.3606 -30.9841 7.3844 -30.8429 0 -1001.639195 4.148E-9 5.737E-5 0.9250899,8.5849164,-9.5100063,0.5075022,3.1775539,-0.4946495 C01 [X(C18H20F1N1O2)] 0.6308422 0.1592429 0.3307557 @ -0.000127322 0.000045574 -0.000208213 0.000006296 -0.000057176 0.000036354 -0.000059489 -0.000052340 -0.000059125 -0.000009495 0.000036759 0.000160751 0.000029513 -0.000156619 -0.000046910 -0.000034904 0.000069274 -0.000020371 0.000085210 0.000037394 0.000040388 0.000006178 -0.000014671 0.000008187 -0.000045588 0.000031083 -0.000191587 0.000005267 -0.000001371 0.000000560 -0.000020908 -0.000110282 0.000003746 -0.000066509 -0.000086044 -0.000010362 -0.000049792 0.000035930 -0.000050155 0.000007212 0.000130212 -0.000042140 0.000108717 0.000106705 0.000063992 0.000165830 -0.000059721 0.000302326 0.000028456 -0.000013043 0.000002896 -0.000023186 0.000007381 -0.000039812 -0.000028944 0.000001657 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AuxInfo=1/0/N:22,21,19,20,17,18,8,9,10,12,11,7,13,6,16,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s1s13;s13;s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000037373 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.1965031999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,8,9,10,12,11,7,13,6,16,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s1s13;s13;s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22894.inp" -scrdir="/scratch/" chk=000037373-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 000037373 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 19 16 16 14 12 12 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 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 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 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 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| 0.000341 0.000088 0.075866 0.026656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.498820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.8956372398 260 608 260 80 80 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 42 42 42 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 0 281.1965031999998 AuxInfo=1/0/N:22,21,19,20,17,18,8,9,10,12,11,7,13,6,16,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s1s13;s13;s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.877786 0.000000 5.802447 2.928250 0.000000 4.944439 6.165521 6.465407 0.000000 3.892652 4.976499 5.793887 1.478208 0.000000 3.700454 3.744053 4.263632 2.465327 1.530513 0.000000 4.318753 4.262396 3.740755 2.814070 2.575725 1.423445 0.000000 5.130855 5.784492 4.963622 2.451913 3.013344 2.569962 1.524058 0.000000 4.937819 6.545847 6.243793 1.479189 2.490206 2.880008 2.539216 1.539202 0.000000 2.893113 5.509758 6.551976 2.533235 1.590819 2.597485 3.596433 3.988858 3.178228 0.000000 3.676803 2.431750 3.757296 3.765746 2.547550 1.416164 2.447388 3.856569 4.291683 3.275753 0.000000 4.817249 3.753202 2.427163 4.219952 3.864223 2.448097 1.415990 2.539658 3.843979 4.782622 2.800386 0.000000 2.427916 4.999482 6.613072 3.898616 2.625299 3.196640 4.406533 5.168827 4.602527 1.513874 3.209970 5.325869 0.000000 4.250130 1.419065 2.487341 4.911890 3.854604 2.463738 2.843962 4.366365 5.174419 4.548429 1.407074 2.440511 4.390937 0.000000 4.806957 2.483081 1.416116 5.097876 4.378765 2.848557 2.465871 3.847859 4.996290 5.189202 2.444665 1.407653 5.341859 1.423298 0.000000 1.414646 4.680846 6.262016 4.909697 3.632492 3.703090 4.717355 5.640653 5.311842 2.562542 3.433936 5.342205 1.411857 4.253613 5.167760 0.000000 3.699766 5.386096 7.438742 4.609216 3.340825 4.052511 5.411442 6.213804 5.605430 2.563691 3.826359 6.318061 1.420703 5.032772 6.183319 2.402304 0.000000 2.410319 4.794492 6.768449 6.211515 4.853304 4.808923 5.862101 6.924986 6.687067 3.874344 4.191729 6.294353 2.487455 4.780218 5.845068 1.404411 2.824012 0.000000 4.197746 5.482777 7.880345 5.969267 4.627954 5.079678 6.438471 7.405109 6.925142 3.866990 4.512294 7.149846 2.474539 5.485558 6.766774 2.783275 1.412464 2.446473 0.000000 3.700080 5.199929 7.571773 6.658964 5.257790 5.401367 6.634463 7.716293 7.392366 4.381880 4.672795 7.140284 2.868092 5.371462 6.614913 2.419898 2.449502 1.413048 1.415282 0.000000 4.725047 1.480723 3.175373 7.110236 5.886622 4.663963 5.061682 6.556732 7.314204 6.105811 3.446566 4.412925 5.429897 2.426794 3.127352 4.723719 5.933909 4.586400 5.831163 5.186083 0.000000 6.984009 3.092180 1.481140 7.275796 6.588229 5.094949 4.722617 5.945071 7.240601 7.506976 4.407897 3.502951 7.486211 3.102910 2.439230 7.234143 8.105019 7.609834 8.447654 8.213435 3.560138 0.000000 4.569635 5.017825 6.235823 2.097390 1.108261 2.152972 3.358307 3.890181 3.407357 2.187852 2.723971 4.527923 2.806155 4.091779 4.836775 3.987011 3.021384 5.015410 4.264591 5.121429 6.077638 6.821928 0.000000 5.339944 6.274713 5.023813 3.411955 3.947070 3.399656 2.173022 1.107024 2.183746 4.669763 4.575938 2.734853 5.816943 4.872231 4.115638 6.090931 6.986700 7.367835 8.135357 8.303757 6.856965 6.140143 4.904500 0.000000 6.150440 6.183889 5.238004 2.789833 3.556517 3.149145 2.151051 1.108111 2.162071 4.777241 4.356341 2.931102 5.962436 4.799750 4.213170 6.547053 6.863711 7.798089 8.068409 8.484470 7.107774 6.005149 4.216642 1.783052 0.000000 4.263127 6.699888 6.445994 2.177107 2.778137 3.183985 2.931813 2.180580 1.116884 2.882000 4.499743 4.145193 4.275145 5.368865 5.228704 4.814026 5.438786 6.213774 6.716627 7.047535 7.269184 7.592066 3.819541 2.432075 3.072249 0.000000 5.948810 7.583813 7.120970 2.106831 3.417874 3.923085 3.479162 2.180803 1.104870 4.075303 5.339107 4.694339 5.556918 6.201143 5.933067 6.331396 6.488472 7.718369 7.849936 8.390959 8.385048 8.076981 4.197614 2.599747 2.407963 1.788038 0.000000 5.432350 7.010530 7.476972 1.027392 2.094926 3.379822 3.835667 3.359858 2.105220 2.736335 4.586437 5.245000 4.120815 5.819988 6.097960 5.278260 4.663940 6.563518 6.069081 6.895265 7.952356 8.268882 2.425181 4.237571 3.624491 2.616589 2.350020 0.000000 3.772496 6.526669 7.607446 2.662964 2.175629 3.508442 4.451280 4.571694 3.450619 1.108857 4.259270 5.733727 2.145477 5.585990 6.225976 3.340768 2.768590 4.549166 4.133560 4.861804 7.168208 8.527113 2.505551 5.276351 5.263573 3.178588 4.118490 2.427875 0.000000 2.435378 5.763587 6.405578 2.807657 2.203612 2.823809 3.446956 3.683203 2.899983 1.103190 3.635385 4.567150 2.157213 4.709901 5.114510 2.668560 3.451043 4.067714 4.622721 4.869904 6.178531 7.525520 3.091152 4.129518 4.633696 2.258312 3.805276 3.114585 1.787662 0.000000 3.764455 2.609135 4.628133 4.156602 2.763690 2.190677 3.449295 4.754563 4.937944 3.240002 1.094730 3.894613 2.775138 2.144955 3.422106 3.109026 3.032907 3.649530 3.566696 3.845703 3.602984 5.120070 2.593565 5.536745 5.239713 5.101419 5.969273 4.804480 4.118967 3.842985 0.000000 5.606251 4.628667 2.610396 4.866132 4.758329 3.448105 2.186736 2.748894 4.222674 5.665057 3.896194 1.096128 6.313595 3.422981 2.150064 6.285273 7.363179 7.254118 8.217486 8.169700 5.156092 3.677743 5.477086 2.575566 2.983740 4.527920 4.901499 5.877263 6.569613 5.324026 4.990107 0.000000 4.590810 5.981411 7.969573 4.345818 3.273232 4.268083 5.633244 6.277354 5.535655 2.761162 4.231174 6.669670 2.171134 5.542393 6.653310 3.400128 1.097072 3.921025 2.175693 3.441477 6.718400 8.556859 2.696001 7.149754 6.799539 5.517237 6.301072 4.221902 2.629423 3.799969 3.461008 7.701073 0.000000 2.618697 4.995686 6.799865 7.020693 5.695759 5.460379 6.350995 7.447953 7.331918 4.729203 4.785125 6.596705 3.462710 5.108044 6.058060 2.166667 3.917695 1.094212 3.451129 2.196998 4.455131 7.686719 5.959878 7.760992 8.367046 6.780888 8.376449 7.438140 5.460349 4.728554 4.379373 7.479960 5.014673 0.000000 5.292804 6.128509 8.682811 6.659817 5.372210 5.898145 7.296178 8.251959 7.740127 4.739370 5.289818 8.015640 3.460667 6.251527 7.587160 3.878327 2.176666 3.439443 1.095076 2.180108 6.550540 9.118551 4.826549 9.046079 8.834251 7.611326 8.617508 6.673517 4.858954 5.584266 4.263286 9.099277 2.502290 4.362231 0.000000 4.582398 5.669853 8.175780 7.733471 6.317058 6.383194 7.598482 8.740895 8.470990 5.476803 5.528998 7.996512 3.963029 6.069196 7.341166 3.415554 3.444306 2.175368 2.184758 1.094939 5.498317 8.725766 6.130031 9.310533 9.498812 8.123185 9.478148 7.972151 5.936864 5.943888 4.672339 9.018286 4.348778 2.534633 2.518216 0.000000 3.819164 2.131363 3.850957 6.868911 5.579612 4.522570 5.052460 6.496167 7.065609 5.520335 3.383986 4.626087 4.710906 2.728046 3.543665 3.820707 5.280668 3.591058 5.125313 4.330985 1.107080 4.501909 5.835581 6.779444 7.185521 6.874050 8.161899 7.644521 6.569279 5.541184 3.420841 5.430628 6.172456 3.373051 5.929803 4.666003 0.000000 5.051583 2.140522 2.509663 7.390939 6.305142 4.949785 5.037357 6.465254 7.388009 6.581814 3.927489 4.138517 6.085628 2.707461 2.869033 5.332320 6.761054 5.335205 6.774782 6.103587 1.105724 3.054177 6.637172 6.605287 7.007738 7.327348 8.423728 8.298214 7.678563 6.498429 4.337937 4.682519 7.539845 5.101757 7.555165 6.454303 1.810305 0.000000 5.597279 2.069097 3.962330 8.035431 6.763007 5.604287 6.081018 7.591488 8.334490 6.969839 4.296247 5.422871 6.153322 3.327356 4.081372 5.439853 6.464228 5.060231 6.150978 5.451403 1.101081 4.008318 6.828807 7.927837 8.091491 8.314741 9.405515 8.846397 7.995376 7.126640 4.263719 6.146348 7.245203 4.870766 6.738050 5.561653 1.808475 1.813111 0.000000 6.857138 2.389453 2.141293 7.349008 6.491936 5.067615 5.005352 6.360935 7.515397 7.361701 4.125132 3.977219 7.155985 2.832964 2.715086 6.909108 7.612401 7.133957 7.818474 7.588558 2.988137 1.104778 6.579537 6.697880 6.460688 7.859510 8.413720 8.296972 8.371963 7.509952 4.631466 4.403077 8.073467 7.241070 8.408416 8.021422 4.018402 2.780655 3.242605 0.000000 7.697207 3.898881 2.067254 8.287016 7.615690 6.103659 5.645568 6.805288 8.152315 8.467048 5.417433 4.334751 8.408810 4.063056 3.332240 8.037221 9.061176 8.333966 9.333989 8.987771 4.034402 1.100936 7.892181 6.871365 6.875266 8.451104 8.969644 9.291699 9.510035 8.413439 6.115901 4.321354 9.567801 8.291061 10.014936 9.430867 5.007128 3.330462 4.340175 1.814297 0.000000 7.522438 3.742224 2.131532 7.066649 6.553771 5.118006 4.635056 5.699381 7.047796 7.661022 4.625717 3.490013 7.807579 3.513233 2.755768 7.739139 8.395962 8.240156 8.862998 8.789291 4.485712 1.107035 6.740956 5.950865 5.558811 7.546632 7.784355 8.050761 8.616000 7.726811 5.384665 3.553415 8.718943 8.429714 9.496295 9.369783 5.383984 4.081551 4.955774 1.809399 1.807137 0.000000 C18H20FNO2 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 0 281.1965031999998 AuxInfo=1/0/N:22,21,19,20,17,18,8,9,10,12,11,7,13,6,16,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s1s13;s13;s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419613 0.2458496 0.1651895 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= 14878 NPrTT= 75988 LenC2= 13293 LenP2D= 42340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1001.34216636625 -1001.42144221721 -0.079275850961 -1001.59369019522 -0.172247978003 -1001.61839876335 -0.024708568130 -1001.63780082870 -0.019402065358 -1001.63902751046 -0.001226681755 -1001.63908654815 -0.000059037688 -1001.63910815425 -0.000021606100 -1001.63923652734 -0.000128373095 -1001.63923596969 0.000000557656 -1001.63923697601 -0.000001006323 -1001.63923701822 -0.000000042215 -1001.63923704772 -0.000000029493 -1001.63923704886 -0.000000001143 -1001.63923704888 -0.000000000016 -1001.63923704890 -0.000000000023 -1001.63923705 16 9.966777617682e+02 -5.990465219127e+03 2.166252583070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541441. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.59D+02 8.78D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.26D+02 1.87D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 4.45D-01 4.38D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.94D-04 9.99D-04. 82 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.06D-08 8.25D-06. 7 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.80D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.18D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.725 7.618 250.660 26.292 3.470 147.817 346.772 17.272 457.884 83.883 8.777 303.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4637.500S Sun May 7 02:05:12 2017 -24.26911 -18.77168 -18.77028 -13.98240 -9.98599 -9.94907 -9.94723 -9.93794 -9.93211 -9.93177 -9.92640 -9.92060 -9.91826 -9.91789 -9.91596 -9.91386 -9.90682 -9.90509 -9.90421 -9.89427 -9.89392 -9.89376 -1.09651 -0.95283 -0.93316 -0.83508 -0.79097 -0.76752 -0.72232 -0.69870 -0.68488 -0.68140 -0.66370 -0.63319 -0.62154 -0.60855 -0.57023 -0.55751 -0.55313 -0.54251 -0.53451 -0.48594 -0.47690 -0.46571 -0.45256 -0.44083 -0.43497 -0.42512 -0.42363 -0.40883 -0.40250 -0.39768 -0.39651 -0.38887 -0.38429 -0.38125 -0.37547 -0.37051 -0.36735 -0.36503 -0.35824 -0.34254 -0.33999 -0.33529 -0.33205 -0.31635 -0.31455 -0.30910 -0.30085 -0.29463 -0.28804 -0.28480 -0.26904 -0.23770 -0.23265 -0.22354 -0.21454 -0.19858 -0.18669 -0.16901 -0.05154 -0.03951 -0.02761 -0.02325 0.03998 0.04582 0.06421 0.06561 0.08538 0.08989 0.09266 0.10202 0.10891 0.11036 0.11827 0.12038 0.12669 0.12997 0.13318 0.13921 0.14511 0.15345 0.15906 0.16410 0.16947 0.17092 0.17217 0.17257 0.17719 0.17914 0.18448 0.18669 0.19948 0.20655 0.21220 0.21467 0.21924 0.22178 0.22969 0.23442 0.23799 0.25054 0.25570 0.26111 0.26422 0.27140 0.27686 0.28510 0.29349 0.30080 0.30335 0.30766 0.31091 0.32137 0.33302 0.33525 0.33970 0.34881 0.34957 0.35582 0.36143 0.36661 0.36856 0.37220 0.38294 0.38926 0.39166 0.39693 0.39868 0.40717 0.41144 0.42035 0.42611 0.42898 0.43752 0.44349 0.45085 0.45609 0.46582 0.47592 0.48556 0.48751 0.50421 0.51393 0.51446 0.52891 0.53492 0.55341 0.56066 0.57435 0.58450 0.60151 0.60585 0.61276 0.62201 0.62764 0.63890 0.64576 0.65804 0.68573 0.69629 0.72146 0.73825 0.74370 0.76732 0.78663 0.80499 0.82821 0.83818 0.85085 0.86870 0.88237 0.88440 0.89619 0.90231 0.91515 0.92235 0.93394 0.93643 0.95642 0.97134 0.97749 0.98202 0.99052 1.00643 1.01301 1.02835 1.03691 1.06016 1.06795 1.07831 1.09390 1.10116 1.11476 1.12438 1.13483 1.13727 1.14071 1.14541 1.15268 1.18055 1.19298 1.19558 1.20463 1.22797 1.24820 1.25616 1.30913 1.34518 1.35825 1.39409 1.45876 1.47716 1.51281 1.53769 1.73835 1.77679 1.96472 22.29063 22.34711 22.51423 22.52582 22.54160 22.54779 22.56883 22.58512 22.62169 22.62549 22.65255 22.65966 22.68654 22.69937 22.72667 22.74123 22.76607 22.82806 31.51793 41.56294 41.57835 53.00609 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 42 F O O N C C 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 H -0.201461 -0.304788 -0.300932 -0.298438 -0.293013 0.361495 0.324794 -0.503246 -0.455984 -0.587852 -0.556941 -0.538804 0.367478 0.191700 0.194669 0.164407 -0.375480 -0.380550 -0.245863 -0.204262 -0.531909 -0.531028 0.250647 0.211238 0.234632 0.198208 0.214119 0.257903 0.209330 0.248367 0.274364 0.252944 0.240048 0.250994 0.228224 0.232885 0.227527 0.249397 0.224623 0.255500 0.225654 0.219406 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 F O O N C C C C C C C C C C C C C C C C C C -0.201461 -0.304788 -0.300932 -0.040535 -0.042366 0.361495 0.324794 -0.057376 -0.043657 -0.130155 -0.282577 -0.285860 0.367478 0.191700 0.194669 0.164407 -0.135432 -0.129556 -0.017639 0.028623 0.169637 0.169532 0.00000 -6.49311722e-01 6.04531017e-02 -3.28030056e-01 2.14724867e+02 7.61831121e+00 2.50660326e+02 2.62924511e+01 3.46991367e+00 1.47816920e+02 -5.9798 -1.2339 -0.0004 -0.0004 0.0007 2.6483 15.5739 28.7643 36.9713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7307 28.7095 36.9295 50.7443 66.8949 91.2188 96.7123 116.4006 136.5025 160.3347 166.0366 181.0897 208.1059 209.4485 259.6520 272.4242 277.2231 285.0351 310.4038 338.8962 381.9688 387.3869 414.0949 445.4389 448.1294 470.4198 479.8137 497.8977 517.2961 541.3951 566.0843 591.6292 605.1463 649.3327 672.9714 709.6727 717.3552 730.8532 745.1142 752.9222 758.9707 766.7559 839.3114 857.4930 881.0695 883.7942 898.8926 910.5267 928.7116 943.7641 947.7661 961.2220 969.8135 979.6837 1004.8783 1031.1053 1061.7164 1079.8077 1090.7219 1112.8501 1114.0912 1140.1273 1151.1416 1154.3667 1159.8768 1169.6398 1173.9269 1176.5570 1191.6687 1207.3253 1210.6339 1223.3400 1239.1474 1269.1175 1277.4045 1285.1979 1295.9047 1310.6922 1322.7841 1369.5606 1376.3390 1385.8611 1397.9075 1422.0564 1437.0645 1442.2653 1443.8536 1451.5425 1456.6798 1458.0736 1460.6966 1476.7339 1479.1323 1481.9691 1486.3928 1491.7245 1571.1072 1585.9875 1618.4860 1619.1142 2883.9599 2963.9015 2968.5303 2975.7772 2978.1973 2981.0320 3032.4754 3042.5984 3058.7420 3065.3517 3074.6909 3114.2374 3117.7280 3121.0055 3137.4022 3142.1191 3150.7890 3159.2847 3175.5049 3457.9139 4.9587 6.4968 3.9006 4.1613 4.1380 2.8987 3.3471 3.7149 3.4531 1.1532 1.1067 4.3405 2.8142 3.6828 4.8630 3.2982 3.8874 5.3198 4.0634 3.2750 3.9537 3.7278 4.7771 3.9651 3.1041 2.8510 3.5333 3.9595 5.8416 4.0183 4.3703 2.7112 4.1414 4.4680 3.5406 4.0621 4.7334 3.1802 3.8493 2.8513 2.1129 1.8151 3.9032 1.5214 1.8154 2.9018 1.9406 1.7404 2.2248 1.8707 2.9200 3.9576 2.6182 1.3344 3.1699 2.0645 1.9425 2.4368 3.0514 1.2430 1.2462 1.9661 1.3883 1.5907 1.2207 1.8257 1.5212 1.9142 2.2114 1.2600 1.1637 2.3367 1.3685 3.0163 1.5484 1.3194 1.6868 1.2085 1.5145 5.9120 1.6512 6.1829 2.4714 1.1716 2.2731 1.2972 1.2012 1.3060 1.0557 1.0731 1.1510 1.0849 2.2092 1.1633 1.0648 3.0375 8.3145 6.3338 7.4021 7.2890 1.0711 1.0308 1.0315 1.0606 1.0680 1.0825 1.0981 1.0915 1.1042 1.1031 1.0959 1.1022 1.1028 1.0883 1.0913 1.0888 1.0916 1.0943 1.0997 1.0749 0.0006 0.0032 0.0031 0.0063 0.0109 0.0142 0.0184 0.0297 0.0379 0.0175 0.0180 0.0839 0.0718 0.0952 0.1932 0.1442 0.1760 0.2546 0.2307 0.2216 0.3399 0.3296 0.4826 0.4635 0.3673 0.3717 0.4793 0.5783 0.9210 0.6939 0.8251 0.5591 0.8936 1.1099 0.9448 1.2054 1.4351 1.0008 1.2591 0.9523 0.7171 0.6287 1.6200 0.6591 0.8303 1.3354 0.9239 0.8501 1.1306 0.9817 1.5454 2.1544 1.4508 0.7546 1.8859 1.2932 1.2901 1.6740 2.1389 0.9070 0.9113 1.5058 1.0839 1.2489 0.9676 1.4715 1.2351 1.5613 1.8502 1.0821 1.0048 2.0604 1.2381 2.8624 1.4887 1.2840 1.6690 1.2232 1.5613 6.5335 1.8429 6.9965 2.8455 1.3959 2.7658 1.5898 1.4754 1.6213 1.3199 1.3442 1.4470 1.3939 2.8477 1.5053 1.3860 3.9824 12.0920 9.3867 11.4241 11.2583 5.2487 5.3352 5.3554 5.5333 5.5813 5.6679 5.9496 5.9533 6.0865 6.1071 6.1040 6.2983 6.3156 6.2457 6.3292 6.3332 6.3849 6.4352 6.5334 7.5727 0.0703 1.0193 0.5142 1.3768 3.7031 7.2491 0.8831 1.1396 3.2589 0.3306 0.0987 1.9986 7.4798 1.2691 4.2208 2.9595 2.2110 6.8598 1.4209 0.1574 0.7989 1.2435 2.9936 7.3776 14.9452 44.2832 11.5372 19.7814 4.0680 1.7372 13.1273 42.9680 45.8593 26.2158 17.1726 1.0394 5.4146 11.3587 12.9101 10.2078 57.3589 46.8089 4.1393 5.7558 0.2366 7.0830 2.8647 73.5910 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