Gaussian 09 GINC-KIMIK2019 CBGUSER 000090456 EM64L-G09RevD.01 16-Jun-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 284.1821999999998 0 1 AuxInfo=1/0/N:13,14,21,22,12,11,17,18,9,10,19,20,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42O1O1O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s5;s2s6;s15;s16;s3s17;s4s18;s19;s20;s11;s12;s5;s6;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12297.inp" -scrdir="/scratch/" chk=000090456.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 000090456 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 15 16 19 20 7 15 25 8 16 26 9 11 10 12 12 13 11 14 23 24 27 28 29 30 31 32 17 18 19 33 34 20 35 36 21 22 37 38 39 40 41 42 1.2281 1.2281 1.2301 1.2302 1.3972 1.4 1.0162 1.4156 1.3887 1.0163 1.3949 1.3949 1.3855 1.3859 1.3949 1.4944 1.395 1.4943 1.0799 1.0789 1.0952 1.0956 1.0951 1.0951 1.0956 1.0951 1.5168 1.5167 1.5136 1.0956 1.0955 1.5136 1.0955 1.0956 1.5061 1.5061 1.0927 1.0927 1.0935 1.0935 1.0928 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 8 8 16 5 5 9 6 6 10 7 7 12 8 8 11 7 7 10 8 8 9 9 9 9 27 27 28 10 10 10 30 30 31 1 1 5 2 2 6 15 15 15 19 19 33 16 16 16 20 20 35 3 3 17 4 4 18 19 19 19 37 37 38 20 20 20 40 40 41 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 25 25 16 26 26 9 11 11 10 12 12 12 13 13 11 14 14 10 23 23 9 24 24 27 28 29 28 29 29 30 31 32 31 32 32 5 17 17 6 18 18 19 33 34 33 34 34 20 35 36 35 36 36 17 21 21 18 22 22 37 38 39 38 39 39 40 41 42 41 42 42 128.0563 116.0181 115.9239 127.4649 115.9331 116.6002 120.8421 119.1581 119.9998 120.1896 118.4883 121.3221 120.0042 121.1362 118.8596 119.3463 121.7968 118.8569 119.9955 123.663 116.3409 119.3321 124.4179 116.2493 110.5444 112.0174 110.5684 107.0325 109.5404 107.0032 110.5358 112.0234 110.5551 107.0362 109.5308 107.026 127.0465 120.2201 112.715 127.6396 120.2223 112.1197 113.8553 109.5273 108.2169 108.6699 108.4557 107.9548 113.8601 109.6785 108.1705 108.6992 108.3902 107.873 122.542 121.1522 116.3032 122.5431 121.1482 116.306 109.5739 109.5858 109.7323 110.2172 108.8772 108.8374 109.727 109.587 109.5676 108.8334 108.8863 110.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 25 25 7 7 25 25 16 16 26 26 8 8 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 7 12 12 12 8 8 14 14 8 8 8 11 11 11 1 1 1 5 5 5 2 2 2 6 6 6 15 15 33 33 34 34 16 16 35 35 36 36 3 3 3 17 17 17 4 4 4 18 18 18 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 11 9 11 1 17 1 17 10 12 10 12 2 18 2 18 12 13 12 13 10 23 10 23 11 14 11 14 9 24 9 24 8 24 8 24 27 28 29 27 28 29 7 23 7 23 30 31 32 30 31 32 19 33 34 19 33 34 20 35 36 20 35 36 3 21 3 21 3 21 4 22 4 22 4 22 37 38 39 37 38 39 40 41 42 40 41 42 -179.6482 0.3844 0.8474 -179.12 1.5791 -179.993 -178.916 -0.4882 -179.5766 0.3903 0.941 -179.0921 1.5845 -179.9948 -178.9361 -0.5154 -179.9576 -0.0153 0.0095 179.9519 179.9677 0.2315 0.0 -179.7361 179.9765 0.0058 0.0106 -179.9602 -179.9677 0.3492 -0.0011 -179.6843 -0.0089 179.6996 -179.9526 -0.2441 -61.0249 179.7025 60.4508 118.9181 -0.3545 -119.6062 -0.0099 179.745 179.9617 -0.2834 -60.9857 179.7389 60.4634 119.0434 -0.232 -119.5075 -93.8513 144.2642 26.8087 87.6009 -34.2837 -151.7392 -93.8504 144.1113 26.6965 87.5969 -34.4414 -151.8562 4.4625 -176.1268 126.82 -53.7693 -116.0636 63.3471 4.4649 -176.1257 127.0421 -53.5484 -115.9588 63.4507 119.031 -119.9172 -0.4639 -60.3886 60.6633 -179.8834 -0.4516 -119.8976 119.0473 -179.8699 60.6841 -60.371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 252 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= 11903 LenP2D= 36994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.34D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00179 0.00574 0.00639 0.00685 0.00837 0.00839 0.00885 0.01405 0.01599 0.01655 0.01673 0.01685 0.01712 0.02036 0.02127 0.02142 0.02168 0.02183 0.02212 0.02236 0.02565 0.02583 0.03161 0.03333 0.03863 0.04049 0.04418 0.04502 0.06131 0.06528 0.06801 0.07066 0.07070 0.07224 0.07258 0.07260 0.07294 0.07466 0.10250 0.10985 0.13517 0.14147 0.14776 0.15177 0.15828 0.15996 0.16000 0.16000 0.16001 0.16003 0.16006 0.16015 0.16020 0.16035 0.16087 0.16264 0.16347 0.16494 0.21998 0.22936 0.23205 0.23386 0.23571 0.23906 0.24360 0.24884 0.24996 0.25010 0.25023 0.25130 0.25145 0.25379 0.26169 0.28584 0.29934 0.30347 0.30894 0.31734 0.31946 0.32969 0.33497 0.34026 0.34153 0.34173 0.34178 0.34201 0.34219 0.34222 0.34236 0.34273 0.34355 0.34369 0.34413 0.34489 0.34496 0.34517 0.35232 0.35707 0.35905 0.38383 0.40774 0.43159 0.43233 0.43305 0.44079 0.44844 0.45811 0.46547 0.46760 0.47548 0.51732 0.53290 0.56775 0.63057 0.66834 0.83639 0.88205 0.91059 0.91958 RFO step: Lambda=-5.89559824D-08. 1 2 0.00118649 0.00000066 0.00000038 0.00000004 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 A71 A72 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 2.39853 2.39850 2.39542 2.39543 2.69518 2.60790 1.95442 2.69514 2.60797 1.95444 2.69944 2.68088 2.69945 2.68093 2.66392 2.87246 2.66393 2.87246 2.06356 2.06355 2.09283 2.08205 2.09382 2.09283 2.08205 2.09382 2.93423 2.93423 2.88888 2.10066 2.08264 2.88887 2.10066 2.08264 2.86472 2.86471 2.09321 2.08975 2.07978 2.07978 2.08975 2.09321 2.24395 2.04443 1.99306 2.24402 2.04444 1.99298 2.05161 2.13692 2.09465 2.05159 2.13698 2.09461 2.06949 2.11913 2.09457 2.06951 2.11910 2.09457 2.11904 2.07138 2.09276 2.11906 2.07137 2.09275 1.96005 1.92772 1.95604 1.87535 1.86710 1.87321 1.96004 1.92772 1.95606 1.87538 1.86708 1.87320 2.20093 2.07441 2.00704 2.20097 2.07441 2.00701 2.07318 1.86142 1.86191 1.86501 1.93560 1.85434 2.07318 1.86141 1.86191 1.86501 1.93560 1.85436 2.12507 2.11772 2.04036 2.12507 2.11771 2.04037 1.91118 1.93531 1.92939 1.86121 1.90438 1.92092 1.92938 1.93531 1.91120 1.92092 1.90437 1.86122 3.11494 -0.03009 0.04107 -3.10397 0.00292 3.10060 3.07845 -0.10705 3.11474 -0.03037 0.04083 -3.10428 0.00285 3.10057 3.07842 -0.10705 3.13565 -0.00404 -0.00259 3.14091 -3.13534 0.00936 0.00273 -3.13576 3.13558 -0.00412 -0.00258 3.14090 -3.13527 0.00946 0.00272 -3.13573 -0.00011 3.13831 3.13961 -0.00516 -1.02773 -3.12082 1.07464 2.11580 0.02270 -2.06502 -0.00011 3.13834 3.13962 -0.00512 -1.02747 -3.12059 1.07487 2.11604 0.02292 -2.06480 -2.60577 1.57180 -0.40446 0.57632 -1.52928 2.77764 -2.60575 1.57184 -0.40445 0.57631 -1.52929 2.77762 -0.65719 2.49402 1.44659 -1.68539 -2.82282 0.32838 -0.65671 2.49422 1.44705 -1.68520 -2.82234 0.32859 1.94122 -2.29285 -0.15745 -1.20994 0.83917 2.97457 -0.15770 -2.29310 1.94096 2.97460 0.83920 -1.20993 0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00006 0.00003 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 -0.00004 -0.00004 0.00005 -0.00005 0.00010 0.00007 -0.00008 0.00009 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00011 -0.00005 -0.00009 0.00011 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00007 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00003 -0.00012 0.00010 0.00000 -0.00014 0.00015 0.00006 -0.00004 0.00001 -0.00003 -0.00005 0.00005 0.00012 -0.00005 -0.00001 -0.00002 -0.00007 0.00002 0.00007 -0.00003 -0.00004 0.00008 -0.00004 -0.00005 -0.00011 0.00002 0.00006 0.00005 -0.00008 0.00007 0.00006 0.00002 -0.00013 0.00007 -0.00008 0.00005 0.00046 0.00039 0.00009 0.00002 -0.00034 -0.00008 0.00003 0.00029 0.00053 0.00048 0.00014 0.00008 -0.00024 0.00000 0.00015 0.00039 -0.00004 -0.00002 0.00003 0.00004 0.00008 0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00006 0.00006 0.00000 0.00000 -0.00006 -0.00004 0.00002 -0.00005 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00002 -0.00007 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00069 -0.00066 -0.00070 -0.00093 -0.00090 -0.00094 -0.00055 -0.00056 -0.00055 -0.00077 -0.00078 -0.00078 0.00090 0.00085 0.00087 0.00081 0.00088 0.00083 0.00081 0.00089 0.00080 0.00089 0.00078 0.00086 -0.00086 -0.00085 -0.00072 -0.00080 -0.00080 -0.00066 -0.00065 -0.00080 -0.00080 -0.00074 -0.00088 -0.00088 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00006 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00006 0.00003 -0.00004 -0.00005 0.00003 -0.00004 -0.00005 -0.00002 -0.00001 -0.00004 0.00002 -0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00006 -0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00006 -0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00027 0.00006 -0.00002 0.00008 0.00000 0.00022 -0.00029 0.00006 0.00000 0.00007 0.00002 0.00021 -0.00011 0.00009 0.00002 -0.00013 0.00011 0.00002 0.00004 -0.00009 0.00001 0.00001 0.00010 -0.00006 0.00001 -0.00009 0.00004 -0.00007 0.00010 0.00001 0.00015 0.00032 0.00017 0.00034 0.00003 0.00024 0.00002 0.00023 0.00023 0.00043 0.00030 0.00050 0.00002 0.00019 -0.00005 0.00012 0.00012 0.00015 -0.00004 -0.00002 -0.00012 -0.00013 0.00006 0.00004 0.00015 0.00019 -0.00005 -0.00001 -0.00014 -0.00017 0.00006 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00019 0.00018 0.00018 0.00021 0.00021 0.00021 -0.00001 0.00001 -0.00005 -0.00003 0.00015 0.00015 0.00016 0.00019 0.00020 0.00020 0.00111 0.00115 0.00089 0.00092 0.00095 0.00069 0.00081 0.00086 0.00060 0.00065 0.00070 0.00044 -0.00136 -0.00142 -0.00140 -0.00147 -0.00110 -0.00117 -0.00148 -0.00141 -0.00154 -0.00147 -0.00125 -0.00117 0.00138 0.00136 0.00122 0.00144 0.00142 0.00128 0.00132 0.00146 0.00148 0.00124 0.00138 0.00140 0.00008 0.00010 -0.00004 -0.00005 0.00006 -0.00009 0.00011 0.00008 -0.00014 0.00009 -0.00006 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00007 0.00005 0.00008 -0.00005 -0.00007 0.00008 -0.00005 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00010 -0.00007 -0.00008 0.00010 0.00000 -0.00003 -0.00006 0.00009 0.00000 -0.00011 0.00011 -0.00004 0.00002 0.00002 -0.00005 0.00004 0.00002 -0.00005 -0.00003 0.00007 -0.00006 -0.00002 0.00008 0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00004 0.00002 0.00000 -0.00007 -0.00005 0.00005 0.00004 0.00007 -0.00013 0.00008 0.00003 -0.00014 0.00013 -0.00021 0.00001 -0.00001 0.00005 -0.00005 0.00026 -0.00018 0.00001 -0.00001 0.00005 -0.00005 0.00023 -0.00004 0.00006 -0.00001 -0.00005 0.00007 -0.00002 -0.00007 -0.00007 0.00007 0.00006 0.00002 0.00000 0.00007 -0.00007 -0.00009 0.00000 0.00002 0.00006 0.00061 0.00071 0.00026 0.00036 -0.00030 0.00016 0.00005 0.00051 0.00076 0.00090 0.00043 0.00058 -0.00022 0.00019 0.00010 0.00051 0.00009 0.00013 -0.00001 0.00003 -0.00003 -0.00008 0.00007 0.00003 0.00013 0.00020 -0.00001 0.00006 -0.00008 -0.00017 0.00006 -0.00003 -0.00005 0.00004 -0.00009 0.00000 0.00016 0.00019 0.00017 0.00020 0.00023 0.00022 -0.00006 -0.00001 -0.00012 -0.00008 0.00010 0.00014 0.00013 0.00016 0.00021 0.00020 0.00042 0.00049 0.00018 -0.00001 0.00005 -0.00025 0.00026 0.00030 0.00005 -0.00012 -0.00008 -0.00034 -0.00045 -0.00057 -0.00054 -0.00065 -0.00022 -0.00034 -0.00068 -0.00052 -0.00074 -0.00058 -0.00047 -0.00031 0.00052 0.00051 0.00051 0.00064 0.00062 0.00062 0.00067 0.00066 0.00068 0.00051 0.00050 0.00052 2.39861 2.39860 2.39538 2.39538 2.69524 2.60782 1.95453 2.69522 2.60783 1.95452 2.69938 2.68086 2.69939 2.68088 2.66393 2.87243 2.66393 2.87243 2.06356 2.06355 2.09281 2.08205 2.09379 2.09281 2.08205 2.09379 2.93429 2.93428 2.88896 2.10061 2.08257 2.88895 2.10061 2.08258 2.86471 2.86471 2.09319 2.08974 2.07975 2.07975 2.08973 2.09319 2.24394 2.04453 1.99299 2.24394 2.04453 1.99298 2.05158 2.13687 2.09474 2.05159 2.13687 2.09472 2.06945 2.11914 2.09459 2.06946 2.11914 2.09459 2.11899 2.07135 2.09284 2.11900 2.07135 2.09283 1.96005 1.92773 1.95599 1.87533 1.86713 1.87325 1.96006 1.92773 1.95598 1.87533 1.86713 1.87324 2.20099 2.07428 2.00713 2.20100 2.07427 2.00713 2.07298 1.86143 1.86190 1.86507 1.93555 1.85460 2.07300 1.86143 1.86190 1.86506 1.93555 1.85459 2.12502 2.11778 2.04035 2.12502 2.11778 2.04035 1.91111 1.93524 1.92946 1.86127 1.90440 1.92092 1.92946 1.93524 1.91111 1.92092 1.90439 1.86127 3.11556 -0.02938 0.04133 -3.10361 0.00262 3.10077 3.07850 -0.10654 3.11550 -0.02946 0.04126 -3.10370 0.00263 3.10076 3.07852 -0.10654 3.13573 -0.00391 -0.00260 3.14094 -3.13537 0.00928 0.00280 -3.13573 3.13572 -0.00392 -0.00259 3.14096 -3.13535 0.00928 0.00279 -3.13576 -0.00016 3.13835 3.13951 -0.00516 -1.02757 -3.12064 1.07481 2.11600 0.02293 -2.06481 -0.00017 3.13832 3.13949 -0.00520 -1.02737 -3.12045 1.07501 2.11620 0.02313 -2.06460 -2.60535 1.57229 -0.40427 0.57631 -1.52924 2.77739 -2.60550 1.57214 -0.40440 0.57619 -1.52936 2.77728 -0.65764 2.49345 1.44606 -1.68604 -2.82304 0.32805 -0.65738 2.49371 1.44632 -1.68578 -2.82280 0.32829 1.94174 -2.29235 -0.15695 -1.20930 0.83979 2.97519 -0.15703 -2.29244 1.94165 2.97510 0.83970 -1.20940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.006078 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.912328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 15 16 19 20 7 15 25 8 16 26 9 11 10 12 12 13 11 14 23 24 27 28 29 30 31 32 17 18 19 33 34 20 35 36 21 22 37 38 39 40 41 42 1.2692 1.2692 1.2676 1.2676 1.4262 1.38 1.0342 1.4262 1.3801 1.0342 1.4285 1.4187 1.4285 1.4187 1.4097 1.52 1.4097 1.52 1.092 1.092 1.1075 1.1018 1.108 1.1075 1.1018 1.108 1.5527 1.5527 1.5287 1.1116 1.1021 1.5287 1.1116 1.1021 1.5159 1.5159 1.1077 1.1059 1.1006 1.1006 1.1058 1.1077 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 8 8 16 5 5 9 6 6 10 7 7 12 8 8 11 7 7 10 8 8 9 9 9 9 27 27 28 10 10 10 30 30 31 1 1 5 2 2 6 15 15 15 19 19 33 16 16 16 20 20 35 3 3 17 4 4 18 19 19 19 37 37 38 20 20 20 40 40 41 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 25 25 16 26 26 9 11 11 10 12 12 12 13 13 11 14 14 10 23 23 9 24 24 27 28 29 28 29 29 30 31 32 31 32 32 5 17 17 6 18 18 19 33 34 33 34 34 20 35 36 35 36 36 17 21 21 18 22 22 37 38 39 38 39 39 40 41 42 41 42 42 128.5687 117.1373 114.1937 128.5732 117.1375 114.1892 117.5485 122.4366 120.0146 117.5473 122.4401 120.0124 118.573 121.417 120.0099 118.5744 121.4157 120.0098 121.4121 118.6813 119.9064 121.4132 118.6805 119.906 112.3026 110.4504 112.0729 107.4498 106.9768 107.3271 112.302 110.4504 112.0737 107.4513 106.9758 107.3265 126.1037 118.8549 114.9952 126.1062 118.8547 114.993 118.7847 106.6514 106.6797 106.8574 110.9018 106.2459 118.7845 106.651 106.6797 106.8571 110.9016 106.2471 121.7573 121.3361 116.9042 121.7577 121.3356 116.9044 109.5028 110.885 110.5462 106.6398 109.1128 110.0603 110.5455 110.8851 109.5036 110.0606 109.1121 106.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 25 25 7 7 25 25 16 16 26 26 8 8 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 7 12 12 12 8 8 14 14 8 8 8 11 11 11 1 1 1 5 5 5 2 2 2 6 6 6 15 15 33 33 34 34 16 16 35 35 36 36 3 3 3 17 17 17 4 4 4 18 18 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 9 11 9 11 1 17 1 17 10 12 10 12 2 18 2 18 12 13 12 13 10 23 10 23 11 14 11 14 9 24 9 24 8 24 8 24 27 28 29 27 28 29 7 23 7 23 30 31 32 30 31 32 19 33 34 19 33 34 20 35 36 20 35 36 3 21 3 21 3 21 4 22 4 22 4 22 37 38 39 37 38 39 40 41 42 40 41 178.4731 -1.7242 2.353 -177.8443 0.1675 177.6516 176.3823 -6.1336 178.4615 -1.7399 2.3392 -177.8622 0.1632 177.6494 176.3804 -6.1334 179.6594 -0.2314 -0.1483 179.9609 -179.6418 0.5362 0.1562 -179.6658 179.6556 -0.2361 -0.1481 179.9603 -179.6377 0.542 0.156 -179.6643 -0.0062 179.812 179.8862 -0.2956 -58.8845 -178.81 61.5721 121.2262 1.3007 -118.3172 -0.0064 179.8135 179.8868 -0.2933 -58.8697 -178.7967 61.5857 121.2402 1.3132 -118.3044 -149.2998 90.0577 -23.1738 33.021 -87.6215 159.147 -149.2988 90.0596 -23.1731 33.02 -87.6216 159.1457 -37.6541 142.8967 82.8835 -96.5658 -161.7357 18.8151 -37.6266 142.9084 82.9101 -96.5549 -161.7079 18.8271 111.2237 -131.3709 -9.0215 -69.3246 48.0809 170.4303 -9.0355 -131.3849 111.209 170.4319 48.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 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10.532105 0.000000 3.743030 9.250480 1.267601 10.891963 2.966061 8.564736 4.352265 7.144847 5.014492 6.703946 5.371770 6.408866 4.636808 7.869541 2.652157 9.426228 1.528729 10.920055 0.000000 9.249967 3.743008 10.892403 1.267606 8.564661 2.966021 7.144763 4.352195 6.704012 5.014293 6.408702 5.371875 7.869696 4.636421 9.425959 2.652153 10.919857 1.528724 11.427264 0.000000 4.812413 10.640693 2.429731 12.238965 4.424939 9.976706 5.794563 8.564815 6.452819 8.086201 6.743967 7.834906 5.995544 9.188188 3.922955 10.834691 2.594687 12.326851 1.515942 12.791779 0.000000 10.640248 4.812470 12.239599 2.429728 9.976751 4.424958 8.564846 5.794577 8.086428 6.452654 7.834796 6.744222 9.188557 5.995103 10.834518 3.923012 12.326760 2.594685 12.791929 1.515942 14.121720 0.000000 2.190438 6.434402 5.406813 6.227265 2.718871 4.609091 2.166110 3.435185 3.446581 2.171329 1.091988 3.904194 4.735901 2.739450 2.739923 5.909535 4.277339 7.046566 5.304865 7.092266 6.578617 8.490521 0.000000 6.434216 2.190819 6.227766 5.406729 4.609106 2.718940 3.435161 2.166124 2.171317 3.446576 3.904191 1.091985 2.739438 4.735898 5.909479 2.740143 7.046622 4.277573 7.092494 5.305090 8.490729 6.579028 4.996081 0.000000 3.222471 6.842318 1.901030 8.680911 1.034235 6.210590 2.109356 4.800763 2.582328 4.574825 3.398946 3.985746 2.423232 5.921588 2.035691 7.020676 2.506385 8.525210 2.462592 9.128915 3.946505 10.521402 3.740112 4.687840 0.000000 6.841941 3.222467 8.681291 1.900766 6.210562 1.034244 4.800729 2.109349 4.574855 2.582289 3.985719 3.398998 5.921632 2.423136 7.020495 2.035676 8.525081 2.506293 9.128923 2.462454 10.521267 3.946398 4.687800 3.740192 6.853198 0.000000 5.157641 5.644329 2.979170 8.347267 2.869495 5.733014 2.907566 4.525170 2.194252 4.920529 4.246522 3.291635 1.107479 6.414234 4.111984 6.156113 4.609369 7.703659 4.058176 8.507382 5.282760 9.772173 4.994502 3.526100 2.225910 6.584620 0.000000 6.260361 4.344978 4.539511 7.697070 3.965952 4.978201 3.476883 4.034583 2.166735 4.875722 4.632549 2.616964 1.101776 6.371286 5.334427 5.084088 6.016528 6.605551 5.639135 7.647303 6.936974 8.890536 5.594151 2.353687 3.516121 5.956013 1.781072 0.000000 5.206461 5.626426 3.335673 8.440817 2.898905 5.707877 2.921741 4.508930 2.191804 4.916277 4.254955 3.272747 1.108002 6.409597 4.156695 6.131437 4.631749 7.659328 4.354125 8.602036 5.738524 9.971405 5.010906 3.499667 2.291096 6.571570 1.780663 1.780094 0.000000 5.644189 5.157336 8.347544 2.978422 5.733043 2.869259 4.525188 2.907440 4.920515 2.194244 3.291712 4.246444 6.414220 1.107478 6.156062 4.111665 7.703586 4.608944 8.507299 4.057616 9.771864 5.282164 3.526248 4.994387 6.584600 2.225717 6.838284 6.783597 7.054852 0.000000 4.344591 6.260387 7.697180 4.538875 4.978148 3.965888 4.034558 3.476871 4.875721 2.166733 2.616968 4.632543 6.371286 1.101774 5.083878 5.334372 6.605315 6.016336 7.647053 5.638686 8.890026 6.936421 2.353702 5.594142 5.955952 3.516019 6.783615 6.979012 6.791670 1.781087 0.000000 5.625832 5.206690 8.441005 3.335259 5.707774 2.898996 4.508858 2.921823 4.916294 2.191815 3.272687 4.255029 6.409613 1.108004 6.131112 4.156831 7.659034 4.631732 8.601856 4.353828 9.971031 5.738117 3.499552 5.011015 6.571523 2.291069 7.054880 6.791687 6.815162 1.780652 1.780088 0.000000 2.922606 9.424763 2.889809 10.633980 2.934651 8.421271 4.261348 7.018689 5.217597 6.348696 4.977237 6.526720 5.210753 7.328942 2.153104 9.423794 1.111623 10.834250 2.135022 11.291246 3.118470 12.742294 4.682949 7.347536 2.913041 8.861516 5.064530 6.274637 4.693850 8.165030 6.964252 7.881760 0.000000 2.520067 9.963845 3.321537 10.757898 3.340681 8.773953 4.639329 7.380069 5.771668 6.540278 5.134853 7.040039 5.932091 7.364682 2.146596 9.863808 1.102086 11.238797 2.180312 11.506079 2.655875 12.887774 4.629657 7.938192 3.515037 9.114207 5.554853 7.024048 5.707149 8.051833 6.852801 8.093420 1.770810 0.000000 9.424354 2.922603 10.634464 2.889989 8.421270 2.934640 7.018655 4.261327 6.348718 5.217563 6.526696 4.977277 7.328980 5.210689 9.423628 2.153100 10.834193 1.111621 11.291392 2.135012 12.742356 3.118377 7.347497 4.683032 8.861588 2.912945 8.164973 6.964269 7.881913 5.064242 6.274599 4.693947 11.029381 11.567929 0.000000 9.963595 2.520057 10.758633 3.321488 8.774116 3.340690 7.380183 4.639372 6.540519 5.771626 7.040064 5.135094 7.365027 5.931883 9.863805 2.146599 11.238923 1.102086 11.506421 2.180306 12.888021 2.655906 7.938169 4.630015 9.114453 3.514949 8.052015 6.853223 8.093904 5.554353 7.023811 5.707123 11.568114 11.978313 1.770823 0.000000 4.756774 10.850046 3.091566 12.177665 4.685213 10.067149 5.980368 8.678972 6.731823 8.115326 6.788898 8.057791 6.429352 9.120646 4.059168 10.972340 2.930361 12.428333 2.155510 12.778529 1.107678 14.060996 6.538664 8.760767 4.368250 10.547535 5.646325 7.379573 6.338892 9.615678 8.761566 9.981711 3.696094 2.676698 12.913212 12.995490 0.000000 5.068900 11.419409 3.212507 12.898682 4.999807 10.661823 6.416479 9.237935 7.171370 8.670570 7.287565 8.563886 6.765226 9.704679 4.303585 11.570859 2.795347 13.049782 2.171690 13.502499 1.105850 14.868829 7.015121 9.260232 4.602632 11.168422 6.158989 7.734650 6.380585 10.359994 9.325729 10.433641 3.010160 2.647265 13.403083 13.661038 1.775212 0.000000 5.760112 10.859526 2.567339 12.778361 5.027579 10.422453 6.337962 9.030180 6.787448 8.702594 7.415592 8.164244 6.101734 9.895361 4.767010 11.172146 3.524188 12.692861 2.163430 13.243323 1.100571 14.546592 7.375591 8.703196 4.368347 11.042724 5.301893 6.933385 5.839412 10.445302 9.686949 10.678322 3.964730 3.732283 13.130246 13.176806 1.799036 1.808063 0.000000 10.858912 5.760134 12.778828 2.567337 10.422352 5.027543 9.030085 6.337891 8.702714 6.787171 8.164002 7.415756 9.895626 6.101163 11.171809 4.767031 12.692579 3.524181 13.243278 2.163421 14.546367 1.100571 8.702839 7.375922 11.042710 4.368196 10.445532 9.687372 10.678554 5.301232 6.932665 5.838838 13.129993 13.176353 3.964662 3.732309 14.425043 15.268813 15.029915 0.000000 11.418893 5.068990 12.899316 3.212571 10.661836 4.999790 9.237926 6.416457 8.670758 7.171175 8.563740 7.287781 9.705013 6.764775 11.570642 4.303641 13.049665 2.795360 13.502659 2.171691 14.868868 1.105849 9.259986 7.015505 11.168545 4.602461 10.360268 9.326194 10.433997 6.158386 7.734109 6.380162 13.402985 13.660761 3.010024 2.647398 14.868056 15.604042 15.269098 1.808066 0.000000 10.849911 4.756901 12.178624 3.091488 10.067478 4.685370 8.679268 5.980571 8.115827 6.731841 8.057905 6.789393 9.121322 6.429040 10.972468 4.059309 12.428556 2.930367 12.778992 2.155521 14.061313 1.107678 8.760778 6.539315 10.547950 4.368285 9.616280 8.762408 9.982401 5.645814 7.379129 6.338626 12.913457 12.995571 3.695996 2.676667 13.968174 14.868335 14.425583 1.799029 1.775212 0.000000 0.7491841 0.1004974 0.0905695 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= 240 240 241 241 241 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 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 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= 11900 LenP2D= 36992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.68D-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= 239 239 239 241 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.21884095071 -1030.01832360697 0.200517343735 -1030.63223974741 -0.613916140439 -1030.70752712108 -0.075287373670 -1030.79861389709 -0.091086776009 -1030.80837481881 -0.009760921716 -1030.80983102946 -0.001456210649 -1030.80990175941 -0.000070729954 -1030.80990919251 -0.000007433103 -1030.81007117069 -0.000161978179 -1030.81007057992 0.000000590776 -1030.81007156253 -0.000000982613 -1030.81007163482 -0.000000072291 -1030.81007165363 -0.000000018812 -1030.81007165531 -0.000000001674 -1030.81007165537 -0.000000000060 -1030.81007165541 -0.000000000041 -1030.81007166 17 1.027420832829e+03 -5.833534291380e+03 2.062185578564e+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. -6.10372116e-02 1.20028652e-02 -1.70341913e+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 42 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013069586 0.048720790 -0.000570160 -0.013133886 -0.049655551 -0.000674968 0.022701264 0.009496922 0.031913996 -0.022601747 -0.009518775 0.031888787 -0.017288270 -0.000716094 -0.000766677 -0.000557442 0.001984033 -0.000689402 -0.008694084 0.016908074 0.000830688 0.032274526 -0.013106043 0.000778520 0.005959429 -0.014711188 -0.000395541 -0.013390781 0.017539901 -0.000467056 0.013816425 0.011163489 0.000183536 -0.020997816 -0.014885764 0.000214187 -0.001814372 -0.004826635 0.000185453 0.002145827 0.004544351 0.000204673 -0.008635511 -0.043197793 -0.001099337 0.014841852 0.042145088 -0.001098552 0.003585114 -0.005347984 -0.006070893 -0.001583549 0.004133695 -0.005937205 -0.015348553 -0.005942924 -0.012122313 0.015204557 0.005925767 -0.012360643 -0.000933940 -0.000414395 0.003912916 0.000922782 0.000449463 0.003948337 -0.009903680 0.000613547 0.000094523 0.010515526 -0.000504355 0.000076731 -0.002332522 -0.003783947 0.001113937 0.002269540 0.003253423 0.001115070 -0.006791747 -0.004483892 0.005460901 0.003223478 -0.001627885 0.000077438 -0.007037722 -0.004571529 -0.005543641 0.006760010 0.004445565 0.005456234 -0.003236828 0.001466334 0.000066615 0.006942808 0.004519625 -0.005483623 -0.005517460 -0.006615803 -0.005800510 -0.003553644 0.003217121 -0.003766826 0.005362480 0.006562685 -0.005771102 0.003733140 -0.003165542 -0.003723979 -0.007359836 0.001268922 -0.006112454 -0.004031358 -0.006517592 -0.006222154 -0.001215306 -0.000350222 0.004706192 0.001260013 0.000353307 0.004761189 0.004023586 0.006480976 -0.006198224 0.007348107 -0.001249166 -0.006114667 0.049655551 0.012084029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.85341026319 -1030.85341859869 -0.000008335509 -1030.85341806184 0.000000536855 -1030.85341871525 -0.000000653406 -1030.85341873045 -0.000000015209 -1030.85341873421 -0.000000003754 -1030.85341873440 -0.000000000191 -1030.85341873449 -0.000000000086 -1030.85341873449 -0.000000000001 -1030.85341873 9 1.025930368749e+03 -5.819212997665e+03 2.056101363772e+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 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 -18.785635 -18.785627 -18.737785 -18.737781 -14.031616 -14.031607 -10.021155 -10.021149 -10.008872 -10.008871 -9.938932 -9.938908 -9.930721 -9.930716 -9.920101 -9.920096 -9.908148 -9.908128 -9.888010 -9.887987 -9.887006 -9.886998 -0.981061 -0.981052 -0.948977 -0.948883 -0.858495 -0.855067 -0.767289 -0.731804 -0.726971 -0.708563 -0.687059 -0.676604 -0.653253 -0.648847 -0.592248 -0.591737 -0.538662 -0.538345 -0.517457 -0.510457 -0.495049 -0.478407 -0.456135 -0.448224 -0.445753 -0.438364 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29.117398 22.043726 22.043980 15.957886 15.957886 15.958161 15.958243 15.954273 15.956948 15.953953 15.953961 15.954675 15.954676 15.953713 15.955810 15.951865 15.954121 15.955516 15.955612 2.606485 2.606531 2.480158 2.483870 2.085265 2.131673 1.603767 1.578431 1.563039 1.531802 1.515128 1.460287 1.643481 1.374131 1.545547 1.674790 1.768576 1.379250 1.578905 1.719222 1.651487 1.535008 1.334442 1.355740 1.207270 1.298153 1.454145 1.498677 1.590923 1.454391 1.170372 1.181644 1.207388 1.348238 1.266305 1.278229 1.404661 1.098674 1.649818 1.695598 1.635339 1.808062 1.628743 1.397053 1.680023 1.712997 1.720869 1.239139 1.545721 1.370386 1.489970 1.750275 2.031488 2.352868 2.122598 2.346126 1.231499 2.381325 1.665454 2.037690 2.037978 1.885106 2.135775 1.436313 1.904521 1.214744 1.227665 1.280203 1.403217 1.195687 1.366432 1.185554 1.226727 1.540722 1.467872 1.800809 1.301509 1.280410 1.165958 1.221537 1.016185 1.039556 1.377618 0.995517 1.443838 1.506171 1.361414 1.503420 1.891737 1.302141 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2.817517 2.804097 2.934089 2.793903 2.740135 3.598043 3.046718 3.064769 3.176233 3.306974 3.867216 4.899281 4.885106 5.025815 5.045726 57.412059 57.413916 57.413987 57.401527 57.401864 57.413898 57.381865 57.383599 57.390607 57.391157 57.395388 57.412675 57.391858 57.395644 57.399051 57.386398 80.072829 80.071011 105.845834 105.845857 105.844722 105.844205 1.025930368749D+03 PT10838.800S 2017-06-16T20:29:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214139 -0.218054 -0.171420 -0.171984 -0.456004 -0.460844 0.341781 0.355891 0.304417 0.311545 -0.579062 -0.573138 -0.864883 -0.864174 0.234961 0.234571 -0.665388 -0.669398 0.218339 0.218213 -0.751350 -0.751578 0.311574 0.314902 0.325296 0.325725 0.231901 0.260070 0.221154 0.232415 0.260525 0.221862 0.229251 0.279095 0.228662 0.278754 0.240840 0.231372 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22.32002 22.37077 22.37795 22.46250 22.46594 22.57507 22.59381 22.59449 22.61958 22.62045 22.64080 22.64963 22.66211 22.69641 22.76656 22.82404 31.50985 31.54044 41.50356 41.50420 41.55790 41.56119 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 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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 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13252 0.85919 0.97255 0.86380 1.30517 1.03825 1.03406 0.43421 0.22828 0.39248 1.13252 0.85919 0.97256 0.86379 1.30518 1.03825 1.03406 0.43422 0.22824 0.39249 1.13253 0.85917 0.97302 0.87921 1.17218 1.13828 1.06026 0.34184 0.30200 0.39189 1.13253 0.85917 0.97302 0.87922 1.17210 1.13807 1.06056 0.34175 0.30200 0.39198 1.15914 0.83107 0.82232 0.76160 0.97273 1.01963 1.13187 0.12233 0.16841 0.47387 1.15914 0.83107 0.82232 0.76162 0.97272 1.01964 1.13186 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-0.000002994 0.000002179 -0.000001407 0.000004684 -0.000009606 -0.000009487 0.000005768 0.000013796 -0.000008103 0.000013394 0.000014084 -0.000021318 0.000009455 -0.000010942 0.000004344 0.000011051 -0.000011796 0.000021918 0.000007216 0.000006570 -0.000006030 -0.000005350 0.000006939 -0.000006194 -0.000001067 0.000002324 0.000012365 -0.000000578 -0.000001296 -0.000012136 -0.000000684 -0.000005616 0.000006637 -0.000000323 -0.000009356 0.000005966 -0.000006564 284.1821999999998 AuxInfo=1/0/N:13,14,21,22,12,11,17,18,9,10,19,20,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42O1O1O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s5;s2s6;s15;s16;s3s17;s4s18;s19;s20;s11;s12;s5;s6;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000090456 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:13,14,21,22,12,11,17,18,9,10,19,20,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42O1O1O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s5;s2s6;s15;s16;s3s17;s4s18;s19;s20;s11;s12;s5;s6;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13650.inp" -scrdir="/scratch/" chk=000090456-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 000090456 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000269 0.000067 0.106479 0.026683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.629610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.3278160671 260 608 260 81 81 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 0 284.1821999999998 AuxInfo=1/0/N:13,14,21,22,12,11,17,18,9,10,19,20,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42O1O1O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s5;s2s6;s15;s16;s3s17;s4s18;s19;s20;s11;s12;s5;s6;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.211527 0.000000 4.296526 8.408465 0.000000 8.407635 4.296353 10.483515 0.000000 2.362156 6.655773 2.763295 8.005072 0.000000 6.655455 2.362198 8.005497 2.763069 5.684270 0.000000 3.018463 5.349931 3.974592 6.615200 1.426227 4.258331 0.000000 5.349673 3.018605 6.615610 3.974264 4.258351 1.426209 2.832664 0.000000 4.422869 4.274553 4.289401 6.423279 2.441153 3.782816 1.428484 2.466699 0.000000 4.274225 4.422991 6.423548 4.288945 3.782784 2.441124 2.466669 1.428487 2.868136 0.000000 2.929192 5.393915 5.214291 5.684050 2.493436 3.727327 1.418661 2.440108 2.465887 1.409691 0.000000 5.393714 2.929500 5.684504 5.214087 3.727336 2.493483 2.440084 1.418688 1.409685 2.465884 2.812368 0.000000 5.203347 4.909130 3.617332 7.740424 2.880645 5.030976 2.571925 3.853594 1.520043 4.388099 3.868641 2.537944 0.000000 4.908754 5.203361 7.740630 3.616750 5.030932 2.880583 3.853564 2.571909 4.388098 1.520042 2.537948 3.868638 5.908102 0.000000 1.269245 7.877612 3.058709 8.723359 1.380044 6.648359 2.528414 5.250568 3.766570 4.458150 3.050030 4.959941 4.241089 5.423571 0.000000 7.877410 1.269232 8.723975 3.058571 6.648494 1.380075 5.250666 2.528473 4.458316 3.766598 4.960015 3.050205 5.423767 4.241033 7.739423 0.000000 2.433952 9.125795 2.446152 10.254417 2.475148 8.092975 3.862312 6.675597 4.877273 5.982848 4.581397 6.199566 4.927585 6.974291 1.552727 9.111174 0.000000 9.125452 2.433942 10.254996 2.446156 8.093035 2.475146 6.675625 3.862316 5.982977 4.877212 6.199545 4.581543 6.974483 4.927406 9.111068 1.552730 10.532105 0.000000 3.743030 9.250480 1.267601 10.891964 2.966061 8.564736 4.352265 7.144847 5.014492 6.703946 5.371770 6.408866 4.636808 7.869541 2.652158 9.426229 1.528729 10.920055 0.000000 9.249967 3.743009 10.892404 1.267605 8.564661 2.966021 7.144763 4.352196 6.704012 5.014293 6.408702 5.371875 7.869696 4.636421 9.425959 2.652153 10.919858 1.528724 11.427264 0.000000 4.812413 10.640693 2.429730 12.238965 4.424939 9.976706 5.794563 8.564815 6.452819 8.086201 6.743968 7.834907 5.995544 9.188189 3.922956 10.834691 2.594687 12.326851 1.515942 12.791779 0.000000 10.640248 4.812470 12.239600 2.429729 9.976751 4.424959 8.564847 5.794578 8.086428 6.452654 7.834796 6.744222 9.188558 5.995103 10.834518 3.923012 12.326761 2.594685 12.791930 1.515942 14.121720 0.000000 2.190438 6.434401 5.406813 6.227265 2.718871 4.609091 2.166110 3.435184 3.446580 2.171329 1.091987 3.904194 4.735901 2.739451 2.739922 5.909535 4.277339 7.046566 5.304865 7.092266 6.578617 8.490521 0.000000 6.434216 2.190818 6.227766 5.406729 4.609107 2.718939 3.435161 2.166124 2.171318 3.446577 3.904192 1.091985 2.739439 4.735897 5.909479 2.740143 7.046622 4.277572 7.092495 5.305090 8.490729 6.579027 4.996080 0.000000 3.222471 6.842318 1.901031 8.680910 1.034235 6.210590 2.109356 4.800763 2.582327 4.574825 3.398946 3.985746 2.423231 5.921588 2.035691 7.020675 2.506386 8.525210 2.462593 9.128915 3.946506 10.521401 3.740112 4.687840 0.000000 6.841942 3.222467 8.681292 1.900765 6.210562 1.034245 4.800729 2.109349 4.574855 2.582289 3.985720 3.398998 5.921633 2.423136 7.020495 2.035676 8.525081 2.506292 9.128923 2.462454 10.521267 3.946398 4.687800 3.740192 6.853198 0.000000 5.157641 5.644329 2.979170 8.347267 2.869495 5.733014 2.907566 4.525170 2.194252 4.920530 4.246523 3.291635 1.107479 6.414234 4.111984 6.156113 4.609369 7.703659 4.058177 8.507382 5.282760 9.772173 4.994502 3.526100 2.225909 6.584620 0.000000 6.260361 4.344978 4.539512 7.697070 3.965951 4.978200 3.476884 4.034583 2.166735 4.875722 4.632550 2.616964 1.101775 6.371286 5.334427 5.084088 6.016528 6.605551 5.639135 7.647303 6.936974 8.890536 5.594150 2.353688 3.516120 5.956014 1.781072 0.000000 5.206461 5.626426 3.335673 8.440817 2.898906 5.707877 2.921742 4.508930 2.191804 4.916278 4.254956 3.272747 1.108002 6.409597 4.156696 6.131437 4.631749 7.659328 4.354126 8.602036 5.738524 9.971405 5.010906 3.499668 2.291096 6.571571 1.780662 1.780094 0.000000 5.644189 5.157336 8.347544 2.978422 5.733042 2.869259 4.525188 2.907440 4.920515 2.194243 3.291712 4.246444 6.414221 1.107477 6.156062 4.111665 7.703587 4.608943 8.507298 4.057616 9.771864 5.282165 3.526248 4.994386 6.584600 2.225717 6.838284 6.783597 7.054852 0.000000 4.344591 6.260387 7.697180 4.538875 4.978148 3.965889 4.034558 3.476871 4.875721 2.166733 2.616967 4.632544 6.371287 1.101774 5.083877 5.334372 6.605315 6.016336 7.647053 5.638686 8.890026 6.936422 2.353702 5.594142 5.955952 3.516019 6.783615 6.979012 6.791670 1.781087 0.000000 5.625832 5.206690 8.441005 3.335259 5.707774 2.898996 4.508858 2.921823 4.916293 2.191815 3.272686 4.255029 6.409613 1.108005 6.131112 4.156831 7.659034 4.631732 8.601856 4.353828 9.971031 5.738118 3.499552 5.011014 6.571522 2.291069 7.054879 6.791687 6.815162 1.780652 1.780088 0.000000 2.922606 9.424763 2.889809 10.633980 2.934652 8.421271 4.261348 7.018689 5.217596 6.348696 4.977237 6.526720 5.210753 7.328942 2.153104 9.423794 1.111623 10.834250 2.135023 11.291246 3.118471 12.742294 4.682948 7.347536 2.913042 8.861516 5.064530 6.274637 4.693851 8.165029 6.964251 7.881760 0.000000 2.520067 9.963845 3.321537 10.757898 3.340681 8.773953 4.639329 7.380069 5.771668 6.540278 5.134853 7.040040 5.932092 7.364683 2.146596 9.863808 1.102085 11.238797 2.180312 11.506080 2.655875 12.887775 4.629658 7.938192 3.515038 9.114208 5.554854 7.024048 5.707149 8.051833 6.852801 8.093420 1.770810 0.000000 9.424354 2.922603 10.634464 2.889989 8.421270 2.934640 7.018655 4.261327 6.348718 5.217563 6.526696 4.977276 7.328981 5.210689 9.423627 2.153099 10.834193 1.111620 11.291393 2.135012 12.742356 3.118377 7.347496 4.683031 8.861587 2.912945 8.164972 6.964269 7.881913 5.064242 6.274599 4.693947 11.029381 11.567929 0.000000 9.963596 2.520058 10.758633 3.321488 8.774116 3.340690 7.380184 4.639373 6.540520 5.771626 7.040064 5.135094 7.365028 5.931883 9.863805 2.146600 11.238923 1.102087 11.506422 2.180306 12.888021 2.655906 7.938169 4.630015 9.114453 3.514949 8.052016 6.853224 8.093905 5.554353 7.023811 5.707123 11.568114 11.978313 1.770823 0.000000 4.756773 10.850046 3.091566 12.177665 4.685212 10.067149 5.980368 8.678972 6.731822 8.115327 6.788898 8.057792 6.429352 9.120646 4.059168 10.972340 2.930361 12.428333 2.155509 12.778529 1.107677 14.060996 6.538664 8.760767 4.368250 10.547535 5.646325 7.379572 6.338892 9.615678 8.761565 9.981710 3.696093 2.676697 12.913212 12.995490 0.000000 5.068899 11.419409 3.212507 12.898682 4.999807 10.661823 6.416479 9.237935 7.171370 8.670570 7.287565 8.563887 6.765225 9.704679 4.303586 11.570859 2.795347 13.049782 2.171690 13.502498 1.105851 14.868830 7.015121 9.260232 4.602632 11.168422 6.158989 7.734650 6.380585 10.359994 9.325729 10.433641 3.010161 2.647265 13.403083 13.661038 1.775212 0.000000 5.760112 10.859526 2.567339 12.778361 5.027579 10.422453 6.337962 9.030181 6.787448 8.702595 7.415593 8.164245 6.101734 9.895362 4.767011 11.172147 3.524188 12.692862 2.163430 13.243323 1.100571 14.546592 7.375591 8.703197 4.368348 11.042724 5.301894 6.933385 5.839413 10.445302 9.686949 10.678322 3.964731 3.732283 13.130247 13.176807 1.799036 1.808063 0.000000 10.858912 5.760134 12.778828 2.567337 10.422351 5.027543 9.030085 6.337891 8.702714 6.787170 8.164002 7.415756 9.895626 6.101162 11.171808 4.767031 12.692579 3.524181 13.243277 2.163421 14.546367 1.100571 8.702838 7.375921 11.042709 4.368195 10.445532 9.687372 10.678554 5.301231 6.932665 5.838838 13.129992 13.176353 3.964662 3.732309 14.425042 15.268813 15.029915 0.000000 11.418893 5.068990 12.899316 3.212571 10.661836 4.999791 9.237926 6.416457 8.670758 7.171174 8.563739 7.287781 9.705014 6.764775 11.570642 4.303641 13.049665 2.795361 13.502660 2.171691 14.868868 1.105849 9.259986 7.015505 11.168545 4.602461 10.360268 9.326195 10.433998 6.158386 7.734109 6.380163 13.402985 13.660761 3.010024 2.647398 14.868056 15.604043 15.269098 1.808066 0.000000 10.849912 4.756901 12.178624 3.091488 10.067478 4.685370 8.679268 5.980571 8.115827 6.731841 8.057905 6.789393 9.121323 6.429040 10.972468 4.059309 12.428557 2.930367 12.778992 2.155521 14.061313 1.107678 8.760778 6.539315 10.547950 4.368285 9.616280 8.762408 9.982401 5.645814 7.379129 6.338627 12.913457 12.995571 3.695996 2.676667 13.968174 14.868336 14.425584 1.799029 1.775212 0.000000 C16H20N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:13,14,21,22,12,11,17,18,9,10,19,20,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42O1O1O1O1NNC3C3C3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s5;s2s6;s15;s16;s3s17;s4s18;s19;s20;s11;s12;s5;s6;s13;s13;s13;s14;s14;s14;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7491841 0.1004974 0.0905695 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= 11900 LenP2D= 36992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.68D-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= 239 239 240 241 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.30214581678 -1029.80605164375 0.496094173027 -1030.41546183009 -0.609410186341 -1030.23929797203 0.176163858065 -1030.83573317427 -0.596435202244 -1030.84700178287 -0.011268608600 -1030.85317068424 -0.006168901367 -1030.85341514206 -0.000244457821 -1030.85348182325 -0.000066681191 -1030.85349493046 -0.000013107206 -1030.85339747563 0.000097454824 -1030.85339732747 0.000000148165 -1030.85339776170 -0.000000434235 -1030.85339789153 -0.000000129826 -1030.85339790931 -0.000000017782 -1030.85339791011 -0.000000000796 -1030.85339791025 -0.000000000149 -1030.85339791029 -0.000000000041 -1030.85339791 18 1.025930387228e+03 -5.819212930042e+03 2.056101328837e+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=584541623. 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= 1.45D-14 1.00D-09 XBig12= 6.44D+02 1.91D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.36D+02 2.77D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 4.91D-01 6.74D-02. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.53D-04 1.43D-03. 83 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.48D-08 1.36D-05. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.71D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 8.71D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.717 -14.330 212.735 -0.001 0.001 114.121 517.062 -60.390 493.291 -0.005 0.009 182.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3608.100S 2017-06-16T20:44:37.000+02:00 -18.78564 -18.78563 -18.73780 -18.73779 -14.03161 -14.03160 -10.02115 -10.02115 -10.00888 -10.00888 -9.93893 -9.93891 -9.93072 -9.93072 -9.92010 -9.92010 -9.90814 -9.90812 -9.88801 -9.88798 -9.88700 -9.88699 -0.98107 -0.98106 -0.94898 -0.94889 -0.85849 -0.85507 -0.76729 -0.73180 -0.72697 -0.70856 -0.68706 -0.67660 -0.65325 -0.64884 -0.59225 -0.59173 -0.53867 -0.53835 -0.51746 -0.51046 -0.49505 -0.47841 -0.45613 -0.44822 -0.44575 -0.43837 -0.43386 -0.41968 -0.41576 -0.40430 -0.39881 -0.39787 -0.38480 -0.38301 -0.37302 -0.36925 -0.36859 -0.36365 -0.35870 -0.35822 -0.35204 -0.35098 -0.34465 -0.34311 -0.34242 -0.32979 -0.32963 -0.32445 -0.31290 -0.30049 -0.29521 -0.27474 -0.23576 -0.23363 -0.23161 -0.20771 -0.20660 -0.20307 -0.17224 -0.09157 -0.09147 -0.05437 -0.02397 -0.02180 0.02069 0.06755 0.06987 0.08571 0.08940 0.09834 0.09929 0.10466 0.11020 0.11647 0.11928 0.11940 0.12512 0.13080 0.13899 0.13944 0.14609 0.14700 0.15210 0.16009 0.16165 0.16726 0.17233 0.17801 0.18055 0.18270 0.18460 0.18617 0.20076 0.20558 0.21112 0.21845 0.22250 0.23323 0.23324 0.24623 0.24910 0.25288 0.25330 0.25535 0.26288 0.26486 0.27571 0.27788 0.28238 0.28637 0.29445 0.29923 0.30495 0.31216 0.32200 0.32855 0.33126 0.33357 0.34639 0.35478 0.35719 0.36157 0.37225 0.37817 0.38121 0.38765 0.38772 0.39472 0.40222 0.40972 0.41237 0.41769 0.41882 0.43337 0.43807 0.44805 0.45136 0.45368 0.46403 0.46493 0.47976 0.48331 0.49619 0.52072 0.53869 0.54470 0.54811 0.56209 0.57179 0.57349 0.60033 0.60094 0.62574 0.63356 0.64634 0.65725 0.66501 0.69562 0.70224 0.71338 0.72772 0.73138 0.74692 0.75564 0.76562 0.79481 0.80453 0.81558 0.82402 0.84050 0.85900 0.86864 0.87300 0.87840 0.89236 0.91189 0.92058 0.93217 0.93798 0.95925 0.97227 0.98360 1.00534 1.00621 1.02905 1.03887 1.05684 1.06394 1.06713 1.08493 1.08659 1.08807 1.09331 1.10423 1.11693 1.12231 1.16317 1.18548 1.19221 1.19600 1.20235 1.20275 1.24948 1.24986 1.31932 1.32373 1.36261 1.39911 1.41080 1.43037 1.43634 1.50772 1.66948 1.67066 1.71490 1.72558 22.32002 22.37077 22.37795 22.46250 22.46593 22.57507 22.59381 22.59449 22.61958 22.62045 22.64080 22.64964 22.66211 22.69641 22.76658 22.82405 31.50985 31.54044 41.50356 41.50419 41.55789 41.56118 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.260369 -0.260340 -0.250407 -0.250413 -0.462938 -0.462948 0.327055 0.327069 0.293007 0.292954 -0.560883 -0.560906 -0.845246 -0.845248 0.178084 0.178071 -0.629381 -0.629398 0.281040 0.281058 -0.768974 -0.768965 0.307008 0.306981 0.386914 0.386910 0.239417 0.245898 0.229353 0.239425 0.245896 0.229349 0.269973 0.263212 0.269969 0.263224 0.250801 0.245175 0.261297 0.261298 0.245170 0.250809 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 O O O O N N C C C C C C C C C C C C C C C C -0.260369 -0.260340 -0.250407 -0.250413 -0.076025 -0.076038 0.327055 0.327069 0.293007 0.292954 -0.253874 -0.253926 -0.130578 -0.130579 0.178084 0.178071 -0.096196 -0.096204 0.281040 0.281058 -0.011701 -0.011688 0.00000 -3.51807435e-04 -3.09925418e-04 1.01749495e-01 3.51716687e+02 -1.43302831e+01 2.12735039e+02 -1.03131784e-03 1.37436049e-03 1.14121413e+02 -10.9541 -6.0414 -4.7647 -0.0004 0.0004 0.0005 9.7652 21.2491 30.0255 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 9.7562 20.6772 30.0106 48.9961 49.5306 55.9689 74.8940 80.0463 104.5553 114.0459 128.8795 148.2892 148.5242 163.5770 175.5883 178.5387 188.5920 234.0186 249.1617 264.8778 276.8962 292.7242 298.3599 349.2932 364.3997 380.1238 415.0870 439.1239 456.6106 457.2665 458.9007 495.4535 522.2162 549.8012 554.7066 570.9824 589.5845 633.0615 649.4626 695.5736 706.3403 742.7137 782.4285 810.3470 814.0480 848.0659 854.1610 879.7446 890.4477 898.8460 922.0476 926.5788 927.7902 932.1032 976.8006 979.2890 1002.6916 1019.4662 1020.7891 1021.8273 1042.5211 1046.7069 1089.7041 1156.6299 1160.1560 1175.0741 1181.9238 1190.9092 1199.3170 1218.3399 1240.7466 1282.9493 1309.4578 1310.1723 1334.7945 1372.3329 1372.5388 1375.3287 1399.9085 1401.4730 1417.0416 1419.0617 1419.6247 1440.5118 1440.5243 1451.4325 1451.4340 1463.9116 1476.5954 1480.9754 1481.4600 1500.4493 1527.9230 1562.7451 1591.8773 1600.2594 1605.7983 1629.1040 1636.9601 1643.9426 2966.8870 2967.1594 2973.6832 2973.7031 2981.3954 2981.4021 3037.6646 3037.6821 3063.5995 3063.6093 3086.3024 3086.3390 3094.2082 3094.2402 3126.6710 3126.6774 3176.8746 3178.9452 3321.6818 3322.7131 3.9471 3.1343 4.9158 3.9766 4.6151 5.7675 4.8413 2.9466 4.0280 4.7323 3.1211 1.1490 1.2133 3.8331 1.2187 1.9103 1.8052 3.5629 4.1013 3.2593 3.1693 4.1722 4.5100 3.6744 3.6936 4.8862 5.4846 3.9971 3.1893 2.4497 2.9995 3.9265 3.8569 3.8263 3.6499 4.0042 4.3745 4.6458 4.3443 5.6141 4.6663 3.4271 4.0343 1.9102 2.1581 1.7116 1.4028 1.9123 2.0034 2.3891 1.3026 4.8589 1.3728 4.2848 1.8601 1.7834 1.6957 1.5792 1.8122 1.6564 1.5542 1.5175 5.0938 1.5822 1.4188 2.2205 1.9754 2.9594 1.7999 3.3122 2.4609 1.3152 1.8636 1.8347 4.8012 1.2648 1.2490 4.7568 1.2925 1.2064 3.1403 1.0939 1.2334 1.0764 1.0743 1.0557 1.0559 1.1899 1.5229 1.0652 1.0487 1.9212 2.1278 2.0759 4.6657 6.8098 6.7575 7.9557 3.5534 3.1166 1.0396 1.0396 1.0666 1.0666 1.0389 1.0389 1.0971 1.0972 1.0954 1.0954 1.0916 1.0916 1.0963 1.0964 1.1003 1.1003 1.0920 1.0927 1.0800 1.0798 0.0002 0.0008 0.0026 0.0056 0.0067 0.0106 0.0160 0.0111 0.0259 0.0363 0.0305 0.0149 0.0158 0.0604 0.0221 0.0359 0.0378 0.1150 0.1500 0.1347 0.1432 0.2106 0.2365 0.2641 0.2890 0.4160 0.5568 0.4541 0.3918 0.3018 0.3722 0.5679 0.6197 0.6815 0.6617 0.7692 0.8959 1.0970 1.0796 1.6004 1.3717 1.1138 1.4551 0.7391 0.8426 0.7253 0.6030 0.8720 0.9359 1.1372 0.6525 2.4578 0.6962 2.1933 1.0457 1.0077 1.0044 0.9670 1.1125 1.0190 0.9952 0.9795 3.5637 1.2471 1.1252 1.8065 1.6258 2.4729 1.5253 2.8967 2.2321 1.2754 1.8827 1.8555 5.0400 1.4034 1.3863 5.3013 1.4924 1.3961 3.7152 1.2979 1.4645 1.3160 1.3135 1.3104 1.3107 1.5024 1.9563 1.3765 1.3561 2.5484 2.9268 2.9870 6.9660 10.2747 10.2665 12.4401 5.6101 4.9625 5.3917 5.3925 5.5569 5.5569 5.4409 5.4410 5.9646 5.9649 6.0572 6.0572 6.1261 6.1262 6.1843 6.1849 6.3375 6.3375 6.4934 6.5060 7.0206 7.0239 0.8614 3.9092 0.3783 1.5687 1.3275 3.0371 23.0058 2.5955 4.9662 3.8303 0.8765 3.7850 0.8324 0.1186 0.6050 15.6237 10.0398 0.2151 0.3869 1.8988 0.7963 0.0000 10.0767 20.7063 0.5358 2.5933 0.1839 0.6320 4.6153 6.7160 5.6898 0.8206 0.0044 43.3779 3.6504 20.6606 0.6010 7.9571 0.0116 1.0111 4.9826 0.4580 8.1202 14.9809 7.9162 4.8957 94.3620 0.1161 17.6522 1.1378 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