Gaussian 09 GINC-KIMIK2025 CBGUSER 000216020 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:9,14,15,6,21,20,18,19,16,17,12,13,10,11,5,8,7,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:46ONCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s6;s7;s7;s8;s8;s2;s2;s10;s11;s12;s13;s16s17;s18s19;s4;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32016.inp" -scrdir="/scratch/" chk=000216020.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216020 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 16 14 12 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 3 30 5 14 15 4 6 7 5 8 22 23 24 9 25 26 10 11 12 13 27 28 29 16 31 17 32 18 33 19 34 35 36 37 38 39 40 20 41 20 42 21 43 21 44 45 46 1.4492 0.9771 1.4998 1.4938 1.4931 1.5607 1.5492 1.525 1.5459 1.5167 1.1264 1.1142 1.1127 1.5242 1.1082 1.109 1.4012 1.4032 1.4071 1.4014 1.1001 1.0952 1.0962 1.3985 1.0883 1.3965 1.0941 1.3952 1.0912 1.3987 1.0892 1.1019 1.0991 1.1024 1.1021 1.099 1.1038 1.3979 1.0882 1.3988 1.0888 1.3995 1.0877 1.3969 1.0878 1.0881 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 3 5 5 14 1 1 1 4 4 6 3 3 3 5 5 8 2 2 2 4 4 23 3 3 3 9 9 25 3 3 10 4 4 12 6 6 6 27 27 28 7 7 16 7 7 17 8 8 18 8 8 19 2 2 2 35 35 36 2 2 2 38 38 39 10 10 20 11 11 20 12 12 21 13 13 21 16 16 17 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 14 15 15 4 6 7 6 7 7 5 8 22 8 22 22 4 23 24 23 24 24 9 25 26 25 26 26 10 11 11 12 13 13 27 28 29 28 29 29 16 31 31 17 32 32 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 20 42 42 21 43 43 21 44 44 17 45 45 19 46 46 110.6023 110.1979 111.2155 110.1826 102.7782 107.2121 109.0313 113.8453 112.1295 111.2848 110.5229 110.997 106.2915 113.6848 108.0569 106.9061 109.9277 108.6097 112.6091 109.189 109.998 106.3923 112.7996 108.8486 109.8593 109.6879 109.7625 105.6284 121.5317 119.1194 119.3377 118.2883 122.7081 119.0036 111.0525 111.3426 111.829 107.7662 107.0131 107.6204 120.2208 120.5158 119.2633 120.3731 119.2637 120.351 120.4987 119.4081 120.0784 120.3753 120.1182 119.5031 108.9529 115.1847 108.7892 108.6412 106.6943 108.251 108.6891 115.1354 108.879 108.4774 106.8185 108.5298 120.2164 119.8181 119.9654 120.0853 119.8402 120.0727 120.1763 119.8695 119.9542 120.3314 119.6674 120.0011 119.7594 120.1353 120.1046 119.6131 120.1478 120.2391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 30 30 30 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 6 6 3 3 3 8 8 8 22 22 22 3 3 5 5 22 22 3 3 3 25 25 25 26 26 26 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 7 7 31 31 7 7 32 32 8 8 33 33 8 8 34 34 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 4 6 7 4 23 24 4 23 24 35 36 37 35 36 37 38 39 40 38 39 40 5 8 22 5 8 22 5 8 22 9 25 26 9 25 26 9 25 26 10 11 10 11 10 11 2 23 24 2 23 24 2 23 24 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 16 31 16 31 17 32 17 32 18 33 18 33 19 34 19 34 20 41 20 41 20 42 20 42 21 43 21 43 21 44 21 44 17 45 17 45 16 45 16 45 19 46 19 46 18 46 18 46 -178.4755 -58.1954 62.392 -163.9029 -44.4975 73.0704 73.607 -166.9877 -49.4197 62.0419 -60.2986 177.9967 -174.8622 62.7973 -58.9074 -174.9087 63.2019 -58.9012 62.5923 -59.297 178.5999 171.3146 -61.5927 54.3001 55.7211 -177.1862 -61.2934 -71.7372 55.3555 171.2482 -52.3854 69.5967 -175.1916 60.574 -177.4438 -62.2322 -171.5322 -49.5501 65.6616 -155.9942 25.2323 90.8742 -87.8993 -37.9394 143.2871 -166.6042 74.3449 -42.0556 67.8046 -51.2462 -167.6468 -50.6857 -169.7366 73.8629 75.7375 -104.1829 -158.9236 21.1559 -39.7745 140.305 45.5265 165.6214 -73.94 -75.9814 44.1135 164.5521 168.3868 -71.5183 48.9203 -179.6596 0.2657 -0.8888 179.0366 179.7408 1.0059 0.94 -177.7949 179.6858 -1.7164 -0.3907 178.207 -179.6014 -0.2765 0.4787 179.8036 0.244 -179.8319 -179.6823 0.2419 -0.3441 -179.8607 178.3769 -1.1397 0.0448 -179.9097 -178.5435 1.502 -0.2228 179.659 -179.5519 0.33 0.3593 -179.948 -179.5648 0.1279 -0.3091 179.9981 179.2063 -0.4865 0.2168 -179.7239 -179.8288 0.2305 -0.1285 179.8121 179.99 -0.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14364 LenP2D= 45999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.79D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00370 0.00426 0.00440 0.00456 0.00510 0.00638 0.00711 0.00809 0.00836 0.01501 0.01526 0.01829 0.02057 0.02076 0.02080 0.02090 0.02103 0.02105 0.02107 0.02111 0.02112 0.02114 0.02117 0.02118 0.02121 0.02123 0.02131 0.02162 0.03476 0.03913 0.04294 0.04802 0.04994 0.05241 0.05428 0.05448 0.05655 0.06057 0.06817 0.06840 0.06860 0.07226 0.07307 0.08493 0.08957 0.09562 0.12478 0.12998 0.15248 0.15452 0.15832 0.15880 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16014 0.16029 0.16047 0.16055 0.16125 0.17417 0.17861 0.18089 0.18629 0.19866 0.21491 0.21966 0.21990 0.22004 0.22021 0.22493 0.22800 0.23531 0.23792 0.26101 0.27573 0.28162 0.28664 0.29958 0.30127 0.30514 0.31234 0.31356 0.31816 0.32470 0.32518 0.32714 0.32877 0.32944 0.33233 0.33427 0.33435 0.33486 0.33573 0.33775 0.33816 0.33938 0.34117 0.34256 0.34404 0.34779 0.34917 0.34970 0.35025 0.35048 0.35072 0.35103 0.35172 0.35301 0.38263 0.41510 0.41683 0.41739 0.41872 0.44861 0.45469 0.45595 0.45807 0.45887 0.45973 0.46176 0.47566 0.51848 RFO step: Lambda=-7.46225639D-08. 1 2 0.00138711 0.00000070 0.00000038 0.00000000 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 R45 R46 R47 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 A78 A79 A80 A81 A82 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.81558 1.87521 2.79218 2.78656 2.78516 2.99540 2.95021 2.91469 2.93165 2.89312 2.09199 2.09331 2.12009 2.91499 2.09727 2.08883 2.68434 2.68533 2.68089 2.67938 2.08590 2.08873 2.08920 2.67082 2.06962 2.66751 2.06779 2.67044 2.07031 2.66900 2.06758 2.08887 2.11933 2.08738 2.08684 2.12005 2.08489 2.67028 2.07137 2.67146 2.07098 2.67236 2.07172 2.67239 2.07163 2.07092 2.07176 1.87981 1.94479 1.98716 1.96413 1.79792 1.86913 1.90522 1.96520 1.96893 1.94781 1.92736 1.97012 1.80561 1.98651 1.89360 1.86907 1.99233 1.87678 1.92679 1.91147 1.88968 1.86254 1.99992 1.86605 1.93077 1.90661 1.90616 1.84774 2.13944 2.08186 2.06187 2.08280 2.13659 2.06380 1.93100 1.92528 1.95456 1.89208 1.88443 1.87431 2.11124 2.10142 2.07049 2.11118 2.07331 2.09859 2.11433 2.07626 2.09232 2.10975 2.09180 2.08155 1.91518 1.98130 1.91488 1.88148 1.88536 1.88295 1.90630 1.97693 1.92362 1.88456 1.87668 1.89278 2.09968 2.08785 2.09565 2.10069 2.08683 2.09563 2.09503 2.09175 2.09640 2.10056 2.08870 2.09392 2.08168 2.09989 2.10161 2.08287 2.10040 2.09990 3.03326 -1.17427 0.93707 -3.04363 -0.91933 1.10626 0.99523 3.11953 -1.13807 0.98442 -1.12192 3.05324 -3.04223 1.13462 -0.97340 3.10824 1.00718 -1.11684 0.87379 -1.22726 2.93190 2.98157 -1.05578 0.95831 0.97407 -3.06328 -1.04919 -1.24982 0.99602 3.01011 -0.99587 1.11938 3.12343 0.96815 3.08340 -1.19574 -3.08001 -0.96476 1.03929 -2.63656 0.51123 1.65911 -1.47628 -0.57392 2.57388 3.07692 0.97184 -1.05277 0.84000 -1.26508 2.99350 -1.23875 2.93936 0.91475 1.48174 -1.65898 -2.58662 0.55584 -0.49396 2.64851 0.88349 2.97697 -1.21972 -1.20933 0.88415 2.97064 3.06042 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0.00013 0.00018 0.00008 0.00013 -0.00013 -0.00009 0.00002 -0.00002 -0.00002 -0.00001 -0.00008 0.00005 0.00021 -0.00016 -0.00004 -0.00002 0.00015 0.00001 -0.00008 -0.00001 0.00005 0.00000 -0.00004 -0.00002 0.00011 -0.00009 -0.00017 -0.00006 0.00008 -0.00002 0.00022 -0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00007 -0.00008 0.00005 -0.00002 -0.00003 0.00007 0.00007 -0.00014 -0.00004 -0.00002 -0.00002 0.00000 0.00009 -0.00001 0.00004 -0.00005 0.00010 -0.00003 0.00002 -0.00009 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00203 -0.00223 -0.00212 0.00086 0.00090 0.00066 0.00093 0.00097 0.00073 -0.00030 -0.00027 -0.00023 -0.00040 -0.00036 -0.00033 -0.00004 0.00000 0.00008 0.00000 0.00003 0.00011 -0.00046 -0.00042 -0.00045 -0.00022 -0.00017 -0.00021 -0.00050 -0.00045 -0.00049 0.00024 0.00021 0.00026 0.00002 -0.00001 0.00004 0.00027 0.00024 0.00029 -0.00064 -0.00057 -0.00059 -0.00053 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0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00008 -0.00009 -0.00009 -0.00012 -0.00004 0.00011 0.00019 0.00009 0.00007 -0.00008 -0.00007 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00017 -0.00013 -0.00005 0.00000 0.00010 0.00001 -0.00006 0.00000 0.00008 -0.00005 -0.00002 -0.00002 0.00008 -0.00006 -0.00009 -0.00004 0.00003 -0.00001 0.00014 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00004 0.00006 -0.00010 -0.00003 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00002 -0.00002 0.00006 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00148 -0.00161 -0.00151 0.00140 0.00139 0.00121 0.00154 0.00152 0.00134 -0.00015 -0.00013 -0.00012 -0.00026 -0.00023 -0.00022 -0.00006 -0.00004 0.00000 0.00004 0.00006 0.00010 -0.00081 -0.00078 -0.00081 -0.00063 -0.00060 -0.00064 -0.00095 -0.00092 -0.00095 0.00005 0.00003 0.00008 -0.00014 -0.00015 -0.00010 0.00014 0.00013 0.00018 -0.00083 -0.00095 -0.00072 -0.00083 -0.00091 -0.00102 0.00036 0.00038 0.00044 0.00025 0.00026 0.00032 0.00032 0.00034 0.00039 -0.00035 -0.00047 -0.00023 -0.00035 -0.00029 -0.00041 -0.00018 -0.00028 -0.00031 -0.00015 -0.00025 -0.00029 -0.00012 -0.00022 -0.00026 -0.00002 -0.00010 0.00009 0.00001 0.00006 0.00003 -0.00005 -0.00007 -0.00009 -0.00010 0.00002 0.00002 0.00010 0.00007 -0.00002 -0.00005 -0.00007 -0.00006 0.00002 0.00002 -0.00002 -0.00006 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00005 0.00000 0.00008 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 2.81559 1.87520 2.79229 2.78655 2.78519 2.99541 2.95030 2.91469 2.93163 2.89318 2.09199 2.09331 2.12008 2.91505 2.09729 2.08881 2.68439 2.68535 2.68095 2.67939 2.08590 2.08875 2.08919 2.67084 2.06960 2.66755 2.06780 2.67045 2.07031 2.66906 2.06759 2.08886 2.11935 2.08739 2.08684 2.12008 2.08491 2.67031 2.07138 2.67148 2.07099 2.67241 2.07173 2.67239 2.07164 2.07092 2.07176 1.87982 1.94478 1.98714 1.96405 1.79783 1.86903 1.90511 1.96516 1.96904 1.94799 1.92745 1.97019 1.80553 1.98643 1.89361 1.86905 1.99233 1.87677 1.92675 1.91146 1.88985 1.86241 1.99988 1.86604 1.93087 1.90662 1.90609 1.84774 2.13952 2.08180 2.06185 2.08278 2.13667 2.06374 1.93090 1.92524 1.95460 1.89207 1.88457 1.87429 2.11126 2.10142 2.07047 2.11119 2.07336 2.09854 2.11436 2.07625 2.09230 2.10979 2.09186 2.08145 1.91514 1.98128 1.91487 1.88149 1.88541 1.88296 1.90632 1.97691 1.92368 1.88454 1.87669 1.89273 2.09968 2.08785 2.09565 2.10070 2.08681 2.09564 2.09504 2.09176 2.09639 2.10055 2.08868 2.09394 2.08167 2.09990 2.10161 2.08285 2.10040 2.09992 3.03179 -1.17588 0.93556 -3.04222 -0.91794 1.10747 0.99677 3.12105 -1.13672 0.98426 -1.12205 3.05312 -3.04248 1.13439 -0.97362 3.10818 1.00715 -1.11684 0.87383 -1.22720 2.93200 2.98075 -1.05656 0.95749 0.97344 -3.06387 -1.04983 -1.25077 0.99511 3.00915 -0.99582 1.11941 3.12351 0.96801 3.08325 -1.19584 -3.07987 -0.96463 1.03947 -2.63739 0.51029 1.65840 -1.47711 -0.57483 2.57285 3.07728 0.97222 -1.05233 0.84024 -1.26482 2.99382 -1.23843 2.93969 0.91514 1.48139 -1.65946 -2.58685 0.55549 -0.49424 2.64810 0.88331 2.97670 -1.22004 -1.20948 0.88390 2.97036 3.06030 -1.12950 0.95695 -3.14053 0.01011 -0.00496 -3.13750 -3.13978 0.01690 0.00763 -3.11888 -3.13147 -0.01515 0.00941 3.12573 3.13333 -0.02215 -0.00752 3.12019 -0.00104 -3.13792 3.13166 -0.00522 -0.00432 -3.13684 3.12197 -0.01055 -0.00587 3.13777 -3.12196 0.02168 0.00213 3.13912 -3.12566 0.01133 0.00448 -3.13826 3.14134 -0.00141 -0.00183 3.14091 3.13064 -0.00980 0.00025 -3.13562 3.13978 0.00392 0.00160 3.13746 -3.13538 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.006182 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.681941e-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 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 3 30 5 14 15 4 6 7 5 8 22 23 24 9 25 26 10 11 12 13 27 28 29 16 31 17 32 18 33 19 34 35 36 37 38 39 40 20 41 20 42 21 43 21 44 45 46 1.4899 0.9923 1.4776 1.4746 1.4738 1.5851 1.5612 1.5424 1.5514 1.531 1.107 1.1077 1.1219 1.5425 1.1098 1.1054 1.4205 1.421 1.4187 1.4179 1.1038 1.1053 1.1056 1.4133 1.0952 1.4116 1.0942 1.4131 1.0956 1.4124 1.0941 1.1054 1.1215 1.1046 1.1043 1.1219 1.1033 1.413 1.0961 1.4137 1.0959 1.4142 1.0963 1.4142 1.0963 1.0959 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 3 5 5 14 1 1 1 4 4 6 3 3 3 5 5 8 2 2 2 4 4 23 3 3 3 9 9 25 3 3 10 4 4 12 6 6 6 27 27 28 7 7 16 7 7 17 8 8 18 8 8 19 2 2 2 35 35 36 2 2 2 38 38 39 10 10 20 11 11 20 12 12 21 13 13 21 16 16 17 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 14 15 15 4 6 7 6 7 7 5 8 22 8 22 22 4 23 24 23 24 24 9 25 26 25 26 26 10 11 11 12 13 13 27 28 29 28 29 29 16 31 31 17 32 32 18 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 20 42 42 21 43 43 21 44 44 17 45 45 19 46 46 107.705 111.4285 113.8559 112.5364 103.0135 107.0931 109.1613 112.5976 112.8111 111.6011 110.4296 112.8793 103.4536 113.8186 108.4955 107.0898 114.1522 107.5317 110.397 109.5192 108.2705 106.7156 114.5872 106.9167 110.625 109.2407 109.2148 105.8676 122.581 119.2817 118.1365 119.3356 122.4175 118.2469 110.638 110.3104 111.9881 108.4083 107.9699 107.3903 120.9652 120.4027 118.6301 120.9618 118.7919 120.2406 121.1423 118.9608 119.8811 120.8798 119.8515 119.264 109.7315 113.5203 109.7146 107.8006 108.0232 107.8852 109.2231 113.2698 110.2152 107.9772 107.526 108.4481 120.3028 119.6251 120.0716 120.3607 119.5664 120.0708 120.0364 119.8486 120.1148 120.3531 119.6737 119.9726 119.2715 120.315 120.4134 119.3396 120.3442 120.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 30 30 30 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 6 6 3 3 3 8 8 8 22 22 22 3 3 5 5 22 22 3 3 3 25 25 25 26 26 26 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 7 7 31 31 7 7 32 32 8 8 33 33 8 8 34 34 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 4 6 7 4 23 24 4 23 24 35 36 37 35 36 37 38 39 40 38 39 40 5 8 22 5 8 22 5 8 22 9 25 26 9 25 26 9 25 26 10 11 10 11 10 11 2 23 24 2 23 24 2 23 24 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 16 31 16 31 17 32 17 32 18 33 18 33 19 34 19 34 20 41 20 41 20 42 20 42 21 43 21 43 21 44 21 44 17 45 17 45 16 45 16 45 19 46 19 46 18 46 18 173.7933 -67.2806 53.69 -174.3871 -52.6736 63.3841 57.0224 178.7359 -65.2064 56.4029 -64.2815 174.9379 -174.3068 65.0088 -55.7719 178.089 57.7074 -63.99 50.0646 -70.317 167.9856 170.8312 -60.4916 54.907 55.81 -175.5127 -60.1142 -71.6093 57.0679 172.4665 -57.0591 64.1358 178.9593 55.4709 176.6658 -68.5108 -176.4715 -55.2766 59.5468 -151.0636 29.2916 95.0603 -84.5845 -32.883 147.4722 176.2945 55.6824 -60.3192 48.1284 -72.4836 171.5147 -70.9751 168.4128 52.4112 84.8974 -95.0526 -148.2027 31.8473 -28.3017 151.7482 50.6201 170.5678 -69.885 -69.2895 50.6582 170.2054 175.3493 -64.7029 54.8443 -179.9383 0.585 -0.2897 -179.7663 -179.8992 0.9665 0.4402 -178.6941 -179.4143 -0.8622 0.5378 179.09 179.5206 -1.2729 -0.43 178.7765 -0.0557 -179.786 179.43 -0.3003 -0.2467 -179.7243 178.8751 -0.6024 -0.3356 179.7812 -178.8746 1.2422 0.1215 179.8604 -179.0896 0.6493 0.2569 -179.8115 179.9859 -0.0825 -0.1075 179.961 179.3674 -0.5641 0.0136 -179.6582 179.8965 0.2247 0.0919 179.7638 -179.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,14,15,6,21,20,18,19,16,17,12,13,10,11,5,8,7,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:46ONCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s6;s7;s7;s8;s8;s2;s2;s10;s11;s12;s13;s16s17;s18s19;s4;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816943 0.000000 1.449210 3.862155 0.000000 2.352993 2.493925 1.560719 0.000000 3.743162 1.499751 2.552947 1.545944 0.000000 2.414289 4.325616 1.549164 2.605885 3.039791 0.000000 2.422217 4.575571 1.524993 2.560196 3.158657 2.537850 0.000000 2.824480 3.089853 2.536280 1.516727 2.564023 3.933979 2.983550 0.000000 2.848536 4.556392 2.559897 3.117411 3.651632 1.524194 3.898392 4.486020 0.000000 3.707745 4.848524 2.554196 3.415736 3.393201 2.957009 1.401193 4.004136 4.464333 0.000000 2.743314 5.473033 2.525307 3.358446 4.208867 3.754627 1.403187 3.156060 4.970130 2.420520 0.000000 2.799504 4.205813 3.208067 2.510613 3.831289 4.602404 3.784612 1.407093 4.893268 5.026424 3.599654 0.000000 4.037985 3.289101 3.518889 2.561525 2.943118 4.896000 3.441889 1.401380 5.656506 4.147728 3.442057 2.419908 0.000000 6.129301 1.493826 5.006839 3.802252 2.455158 5.330263 5.443732 4.302917 5.695395 5.370851 6.378655 5.521290 4.100592 0.000000 5.092673 1.493106 4.348811 3.081761 2.469678 4.478635 5.415871 3.919209 4.202281 5.793627 6.387607 4.724632 4.481435 2.449478 0.000000 4.815496 5.927024 3.836175 4.634794 4.560797 4.312098 2.427256 4.924223 5.830775 1.398451 2.792684 5.902079 4.760089 6.260462 7.016990 0.000000 4.119033 6.447634 3.816754 4.592638 5.196037 4.892660 2.429190 4.264039 6.225329 2.795966 1.396550 4.747105 4.161054 7.143617 7.514209 2.419004 0.000000 3.996715 5.189941 4.472067 3.804152 4.971339 5.932202 4.756900 2.432943 6.277535 5.962983 4.226837 1.395205 2.794774 6.367852 5.812813 6.615081 5.107137 0.000000 4.944460 4.480933 4.701815 3.839230 4.326401 6.164959 4.491579 2.429550 6.890590 5.247087 4.095290 2.791039 1.398742 5.186765 5.617895 5.623570 4.569737 2.416952 0.000000 4.982785 6.649582 4.331962 5.122078 5.346530 5.119750 2.807229 5.036963 6.590682 2.424322 2.421841 5.789850 4.771220 7.095239 7.793993 1.397870 1.398751 6.251499 5.325119 0.000000 4.933456 5.307528 5.095962 4.328737 5.175275 6.609300 5.060856 2.812788 7.159571 6.062657 4.452181 2.422400 2.425096 6.228604 6.201219 6.497409 5.030140 1.399461 1.396861 6.045730 0.000000 2.492167 2.647935 2.165860 1.126405 2.176750 2.823095 3.491683 2.136094 2.734468 4.395287 4.247072 2.636258 3.357919 4.106727 2.660085 5.676658 5.562262 3.991660 4.501501 6.171027 4.758216 0.000000 4.187655 2.134748 2.908935 2.182576 1.114182 3.560723 2.941621 2.750334 4.487337 2.895603 3.892678 4.144782 2.635008 2.567221 3.414010 3.831108 4.631124 5.103153 3.978796 4.609483 5.041159 3.096033 0.000000 3.955957 2.184148 2.660655 2.191951 1.112716 2.532764 3.343538 3.505718 3.122889 3.323771 4.611830 4.679996 3.996437 2.855102 2.687500 4.580933 5.585587 5.914191 5.392178 5.576363 6.215080 2.606953 1.783057 0.000000 2.731483 5.387965 2.176545 3.545587 4.032536 1.108218 2.690866 4.710664 2.165512 2.980532 3.765675 5.270777 5.625653 6.328191 5.584128 4.163714 4.756440 6.529860 6.821853 4.921096 7.218426 3.825707 4.381293 3.506248 0.000000 3.380318 3.998199 2.190201 2.876763 2.705211 1.108977 2.834295 4.278132 2.167036 2.756626 4.209387 5.200262 5.014061 4.740977 4.244398 4.094921 5.184382 6.510550 6.365574 5.140763 7.014791 3.234010 3.121682 1.897310 1.766394 0.000000 2.412154 5.037890 2.718092 3.290826 4.209037 2.176704 4.119317 4.417727 1.100096 4.960944 4.937749 4.500314 5.722245 6.329072 4.650205 6.282881 6.263495 5.834022 6.821914 6.842112 6.874498 2.742151 5.051198 3.920686 2.623052 3.083244 0.000000 3.770101 5.417417 3.502607 4.174851 4.534922 2.176592 4.684302 5.568694 1.095158 5.062515 5.790790 5.973504 6.706955 6.429395 4.947692 6.379189 6.969798 7.351457 7.960645 7.224201 8.245345 3.803398 5.332602 3.821822 2.423451 2.595070 1.773364 0.000000 3.388491 3.822971 2.946623 2.933914 3.223773 2.183429 4.357367 4.344819 1.096198 4.879143 5.469607 4.837747 5.473097 4.956706 3.230659 6.277045 6.745051 6.225843 6.732798 7.090966 7.057078 2.336675 4.216644 2.716605 3.079753 2.459714 1.765656 1.768567 0.000000 0.977099 5.691882 2.012827 3.241668 4.516895 2.582383 2.634061 3.725943 3.074519 3.823456 2.832406 3.644552 4.847783 6.951121 5.947675 4.822959 4.082039 4.717046 5.698928 4.929951 5.649450 3.403471 4.885079 4.581548 2.484245 3.620953 2.589026 3.787924 3.856049 0.000000 4.104139 4.554277 2.775102 3.507087 3.122377 2.674097 2.167151 4.414476 4.119533 1.088348 3.412544 5.536857 4.626637 4.942720 5.381514 2.151313 3.884208 6.600517 5.861578 3.404717 6.744638 4.373971 2.743494 2.733412 2.803430 2.094387 4.828637 4.590960 4.441478 4.263967 0.000000 2.375554 5.649548 2.706693 3.377384 4.536507 4.072629 2.160308 2.908410 5.030377 3.409001 1.094104 2.916073 3.414837 6.723715 6.441071 3.886488 2.166004 3.437035 3.869812 3.415603 3.884919 4.074123 4.405581 5.048417 4.154374 4.723466 4.767782 5.916932 5.512068 2.522917 4.314310 0.000000 2.343460 4.591443 3.134994 2.689586 4.165432 4.330622 4.016800 2.162945 4.352181 5.334324 3.941549 1.091156 3.407552 6.019109 4.804141 6.333549 5.215211 2.159447 3.881975 6.287801 3.411444 2.451637 4.682751 4.830620 4.954185 5.092449 3.764860 5.389126 4.368526 3.143683 5.771385 3.171990 0.000000 4.557113 2.965530 3.706778 2.787590 2.586526 4.894779 3.458741 2.163788 5.786236 3.791397 3.715679 3.411542 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6.239928 1.096306 3.437661 7.490632 2.181154 4.697346 6.381325 6.792880 7.336142 7.481241 6.429550 8.031247 6.833947 5.383100 7.830461 4.381558 2.504673 5.011066 7.647695 8.154998 7.596315 6.234758 6.581726 4.833022 8.941977 6.172115 0.000000 5.931968 4.841624 5.561573 4.757862 5.035052 7.002852 5.140457 3.450152 7.837808 5.778872 4.603793 3.910656 2.174767 5.588411 5.623672 5.941226 4.807665 3.436654 1.096259 5.497339 2.179601 5.527912 4.762154 6.153663 7.624985 7.123450 7.909278 8.881499 7.620778 6.547179 6.468298 4.453392 5.006107 2.489952 5.299627 6.652154 5.728657 5.833587 6.663598 5.311775 6.715387 4.826110 4.347127 0.000000 6.124336 7.439933 5.494996 6.279520 6.443362 6.262852 3.953064 6.176422 7.778832 3.445503 3.445525 7.069255 5.625170 7.842412 8.704653 2.181954 2.183569 7.432250 6.071031 1.095881 6.978703 7.304342 5.546024 6.967662 6.048276 6.172188 8.092119 8.367478 8.242200 5.887218 4.335729 4.350620 7.692443 5.188643 7.069795 8.361893 8.652611 9.454847 9.212747 8.663752 2.515447 2.517599 8.289604 6.002920 0.000000 6.034093 6.118855 6.262848 5.481563 6.294139 7.784978 6.200089 3.951023 8.323649 7.242535 5.432947 3.444446 3.446329 7.210702 6.383730 7.589258 5.887424 2.183629 2.183334 6.984082 1.096328 5.887118 6.375959 7.352204 8.355554 8.223273 8.061943 9.424253 8.150760 6.650659 7.995212 4.769192 4.348945 4.341654 7.223070 8.213578 7.298977 6.587736 7.381145 5.672816 8.534197 5.646405 2.518068 2.515226 7.556468 0.000000 0.3315325 0.2834392 0.2289971 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= 251 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14328 LenP2D= 45847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.33D-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= 252 252 252 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -867.372342618298 -867.505854990567 -0.133512372268 -867.755927630315 -0.250072639748 -867.762581948213 -0.006654317898 -867.771722837990 -0.009140889777 -867.772237472662 -0.000514634672 -867.772271249477 -0.000033776815 -867.772277295079 -0.000006045602 -867.772487430663 -0.000210135584 -867.772488089988 -0.000000659325 -867.772487925860 0.000000164128 -867.772488316128 -0.000000390268 -867.772488331978 -0.000000015851 -867.772488332450 -0.000000000471 -867.772488332597 -0.000000000147 -867.772488332623 -0.000000000026 -867.772488332647 -0.000000000024 -867.772488333 17 8.639466061506e+02 -5.524941145680e+03 2.039815549710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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. -5.20222145e-01 -8.95685849e-01 -1.22409245e-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 43 44 45 46 8 7 6 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 1 1 1 1 1 0.010068602 0.010895772 0.016462010 -0.007255022 -0.017866816 -0.005725478 -0.004759524 -0.005454260 -0.000387968 0.006360595 -0.011798262 -0.000037757 0.007006127 0.011186714 -0.001750455 -0.002390051 -0.004921723 -0.006438535 0.008113873 -0.004346821 0.003692829 0.002928353 -0.008112462 0.002512938 0.004577247 -0.002068109 0.004690851 -0.000355184 -0.005814627 -0.003682247 0.003188010 0.007985285 0.007463536 0.002965141 -0.002935682 0.006020631 -0.000612692 -0.002716197 -0.004299179 0.006264480 0.016280654 0.004997922 0.003186998 0.019286515 0.000569595 -0.003505273 -0.005490812 -0.007112486 -0.002835800 0.008086962 0.001911398 0.001369229 0.005867212 0.007118368 -0.001364284 0.002528255 -0.009228914 -0.008071907 0.004676416 -0.005450451 0.001046881 0.009527630 -0.000296473 -0.011236452 0.002621905 -0.005943986 0.004018797 -0.004005613 0.003112468 0.003671070 -0.002779475 -0.001457704 -0.000896652 0.002431499 0.000313786 -0.001853709 -0.000831061 0.003527157 -0.000601063 0.001693696 0.001823703 -0.001810493 -0.006258333 0.001111503 0.005438241 -0.001452364 -0.002652432 -0.011918437 -0.002163488 0.004264666 0.000781971 -0.004299303 -0.000904415 -0.000421731 -0.000708438 -0.000082463 0.001312035 -0.001206362 0.000449352 -0.000097765 -0.000115307 -0.003230185 -0.002333581 0.000553360 -0.001028055 -0.004224239 -0.010679695 0.000384959 0.002151074 -0.001009947 -0.000202366 0.001694764 -0.000504384 -0.001042046 -0.005004268 -0.010875294 -0.002123481 0.001367560 -0.001631753 -0.000094887 -0.002468424 -0.002849226 -0.003929960 -0.001331842 0.004569332 0.000828416 0.001256974 0.003331320 0.004800369 -0.000313931 0.002737205 -0.005194063 -0.004149949 0.002077834 -0.002986711 0.001044254 0.006558248 -0.000773762 0.019286515 0.005500869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.784859193310 -867.784872110479 -0.000012917169 -867.784872124414 -0.000000013935 -867.784872161803 -0.000000037389 -867.784872169874 -0.000000008071 -867.784872171044 -0.000000001170 -867.784872171105 -0.000000000060 -867.784872171101 0.000000000004 -867.784872171 8 8.631453248001e+02 -5.490870415473e+03 2.023237205825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755996 -13.983695 -9.965596 -9.916130 -9.911898 -9.906666 -9.905755 -9.905204 -9.904908 -9.904785 -9.902874 -9.902443 -9.898570 -9.898413 -9.895939 -9.889579 -9.888445 -9.887432 -9.884662 -9.884347 -9.882047 -0.926544 -0.832639 -0.775865 -0.760132 -0.728070 -0.688619 -0.676051 -0.671007 -0.655275 -0.643460 -0.631322 -0.612254 -0.577817 -0.549639 -0.534670 -0.529723 -0.523709 -0.517884 -0.485851 -0.466984 -0.447928 -0.432638 -0.427630 -0.415285 -0.407204 -0.399737 -0.394104 -0.391214 -0.389503 -0.381557 -0.377479 -0.370379 -0.362059 -0.354609 -0.349211 -0.338718 -0.334549 -0.325556 -0.320534 -0.318914 -0.316317 -0.312655 -0.306920 -0.305618 -0.300638 -0.295153 -0.286772 -0.279012 -0.272609 -0.265503 -0.231626 -0.224905 -0.212523 -0.205306 -0.200500 -0.152998 -0.040121 -0.036944 -0.020486 -0.015929 0.050182 0.068023 0.080833 0.083751 0.092199 0.095944 0.105120 0.111909 0.113780 0.115968 0.122403 0.126531 0.132151 0.137576 0.141029 0.143210 0.147244 0.148324 0.151483 0.154027 0.160580 0.165392 0.166358 0.175172 0.177956 0.183404 0.186029 0.191313 0.193238 0.202877 0.206563 0.215541 0.218947 0.222647 0.232494 0.233794 0.238568 0.242553 0.244648 0.254921 0.263446 0.268962 0.270542 0.276407 0.279981 0.288544 0.300681 0.304369 0.306163 0.310836 0.319238 0.328758 0.337202 0.338964 0.341852 0.347820 0.355889 0.362309 0.369360 0.372367 0.376571 0.377687 0.384813 0.386638 0.390274 0.393067 0.401290 0.405097 0.409405 0.416006 0.422150 0.427286 0.430059 0.436043 0.439251 0.444584 0.457200 0.461654 0.467674 0.473927 0.482884 0.494353 0.501662 0.512682 0.518232 0.537470 0.544450 0.556197 0.564273 0.585313 0.599167 0.614012 0.618443 0.623408 0.633523 0.638363 0.657302 0.660733 0.666925 0.681788 0.697376 0.707491 0.710265 0.722971 0.724272 0.762335 0.769955 0.804111 0.815161 0.833619 0.860819 0.865507 0.889464 0.905659 0.913556 0.917654 0.932937 0.938109 0.952862 0.959415 0.980689 0.989568 1.010979 1.015348 1.034579 1.045879 1.048461 1.057801 1.066250 1.076957 1.099148 1.108477 1.111826 1.123101 1.124011 1.136004 1.143440 1.151669 1.165649 1.175553 1.193894 1.221313 1.236686 1.241022 1.262253 1.279769 1.299311 1.323868 1.329500 1.377430 1.412151 1.430390 1.443208 1.464429 1.519615 1.553869 1.610917 1.797282 22.325063 22.381054 22.528666 22.545826 22.560271 22.574931 22.590751 22.597374 22.608809 22.640788 22.650216 22.665544 22.681580 22.698113 22.701217 22.719524 22.758072 22.797576 22.809824 31.557156 41.570250 29.117289 22.049428 15.960396 15.957445 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85939 0.94355 0.93800 1.09741 1.28236 1.05344 0.31113 0.49631 0.33566 1.15937 0.83092 0.82924 0.73979 0.89188 1.21098 0.91361 0.04824 0.38197 0.05048 1.17453 0.81370 0.73411 0.58379 0.88811 0.85512 0.73617 0.07266 -0.00516 -0.02722 1.17429 0.81385 0.71571 0.69175 0.85769 0.87273 0.89941 0.09494 0.02568 0.13671 1.17433 0.81409 0.72398 0.68400 0.82863 0.90817 0.89252 0.08678 0.23951 0.13964 1.17429 0.81416 0.72292 0.64513 0.89604 0.85997 0.90333 0.16162 0.10337 0.17782 1.17440 0.81382 0.74852 0.45210 0.82841 0.90768 0.84595 0.05287 -0.17783 0.01788 1.17439 0.81385 0.75212 0.42866 0.77889 0.88685 0.91460 0.18270 -0.13834 -0.28063 1.17423 0.81433 0.72170 0.69968 0.89260 0.91183 0.90452 0.17839 0.21088 0.20785 1.17437 0.81399 0.75017 0.55576 0.84394 0.92492 0.84814 0.13908 0.19221 0.13751 1.17439 0.81397 0.75289 0.56185 0.84508 0.90502 0.85946 0.13642 0.10071 0.24158 1.17440 0.81398 0.75311 0.56140 0.77084 0.91542 0.92370 0.22914 0.08336 0.20451 1.17439 0.81394 0.75501 0.55075 0.76849 0.91810 0.92365 0.23369 0.00829 0.17929 1.17430 0.81430 0.73447 0.68306 0.94703 0.89672 0.82914 0.23267 0.18873 0.11698 1.17428 0.81433 0.73243 0.69961 0.84972 0.93066 0.89785 0.14017 0.21766 0.18427 1.17441 0.81411 0.75291 0.53766 0.84362 0.90833 0.85462 0.16009 0.02068 0.19700 1.17441 0.81412 0.75449 0.53135 0.83974 0.92525 0.84008 0.11371 0.15789 0.08336 1.17441 0.81414 0.75290 0.52592 0.77796 0.91328 0.91570 0.24917 0.04136 0.08303 1.17440 0.81412 0.75252 0.53171 0.77672 0.91303 0.91913 0.22816 0.03967 0.11073 1.17442 0.81416 0.75508 0.53927 0.85049 0.90342 0.84866 0.18652 0.02371 0.14612 1.17442 0.81416 0.75386 0.53839 0.77451 0.92589 0.90201 0.23016 0.14526 -0.00899 0.51612 0.21790 0.51727 0.23907 0.51352 0.28761 0.51284 0.27723 0.51702 0.27882 0.50765 0.25235 0.51061 0.27649 0.51245 0.27207 0.48822 0.17628 0.51813 0.26165 0.51197 0.19747 0.51609 0.23435 0.51831 0.25089 0.51375 0.26286 0.50874 0.30705 0.51329 0.26220 0.51318 0.26913 0.50834 0.30995 0.51421 0.22996 0.51652 0.26023 0.51611 0.25630 0.51689 0.26463 0.51704 0.26563 0.51603 0.25600 0.51667 0.26231 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 43 44 45 46 O N C 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 H H H H H -0.449605 -0.056486 0.174182 -0.282769 -0.491642 -0.458656 0.336204 0.486901 -0.716007 -0.380095 -0.391383 -0.429850 -0.325615 -0.617396 -0.640994 -0.263437 -0.234403 -0.247861 -0.260180 -0.241855 -0.249664 0.265981 0.243660 0.198875 0.209923 0.204163 0.239996 0.212899 0.215478 0.335507 0.220222 0.290563 0.249555 0.230805 0.223388 0.184216 0.224503 0.217687 0.181714 0.255831 0.223250 0.227596 0.218484 0.217327 0.227968 0.221023 0.00000 -4.82002737e-01 -7.63783182e-01 -1.94812457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2251 -1.9413 -0.4952 2.3484 -124.0504 -118.4605 -121.9916 -2.5775 1.2467 1.2888 -2.5496 3.0403 -0.4908 -2.5775 1.2467 1.2888 -30.8106 60.8457 -1.0598 -10.2105 10.5089 -10.6745 -19.2386 13.6852 -2.4170 8.5930 -3505.2724 -2758.0422 -1594.5554 -75.7476 59.6995 73.0228 15.2000 -22.5742 37.7420 -1030.0126 -771.6117 -727.8093 26.3285 12.3869 27.9436 0 -867.7848722 5.172E-9 1.044E-5 -1.8955414,2.2604165,-0.3648751,-1.9163385,0.9268543,0.9581822 C01 [X(C19H25N1O1)] -0.4820027 -0.7637832 -0.1948125 @ -0.000005739 0.000003312 -0.000000539 0.000027289 -0.000004823 -0.000002216 -0.000020271 0.000010731 -0.000031332 -0.000021625 -0.000005951 0.000031549 0.000009483 -0.000009609 0.000000664 0.000004038 -0.000022029 0.000003684 0.000028870 0.000018066 0.000028987 -0.000011282 -0.000014925 -0.000008687 0.000019747 -0.000002948 -0.000000117 -0.000019066 -0.000015647 -0.000013928 0.000020031 -0.000008833 0.000022707 0.000005770 0.000000764 0.000005626 -0.000003207 -0.000011495 -0.000003631 -0.000001175 0.000009218 0.000013838 -0.000003592 -0.000013504 -0.000015712 -0.000007655 -0.000009538 -0.000007411 -0.000005314 0.000017431 -0.000000523 0.000008072 -0.000002898 0.000024763 0.000002756 0.000020365 -0.000007949 -0.000005045 0.000012780 -0.000004843 0.000003749 0.000006183 -0.000007647 -0.000005509 0.000006309 -0.000005944 -0.000011040 -0.000009931 -0.000003700 -0.000009511 0.000003692 -0.000009408 -0.000000301 -0.000002131 -0.000004920 0.000008701 -0.000008630 0.000006122 -0.000002772 -0.000001692 0.000001633 -0.000007063 -0.000009657 -0.000003375 -0.000007432 -0.000009174 -0.000007156 0.000011587 0.000010519 -0.000012810 -0.000006816 0.000015942 -0.000006001 -0.000003565 0.000001038 0.000013120 -0.000001053 -0.000001825 0.000008140 0.000001558 0.000003637 -0.000002370 -0.000008730 0.000003930 -0.000003480 -0.000005873 0.000005077 -0.000001500 0.000003140 0.000005303 -0.000006834 0.000005940 -0.000002369 -0.000006248 0.000002326 -0.000003925 -0.000002912 0.000004395 -0.000003811 -0.000001534 -0.000002785 0.000005451 -0.000003137 0.000000367 0.000005469 0.000009361 0.000004771 -0.000001139 0.000005368 0.000001474 0.000000921 0.000000380 -0.000003149 0.000007371 0.000002666 0.000005506 0.000002974 0.000007256 258.20939999999985 AuxInfo=1/0/N:9,14,15,6,21,20,18,19,16,17,12,13,10,11,5,8,7,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:46ONCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s6;s7;s7;s8;s8;s2;s2;s10;s11;s12;s13;s16s17;s18s19;s4;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000216020 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:9,14,15,6,21,20,18,19,16,17,12,13,10,11,5,8,7,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:46ONCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s6;s7;s7;s8;s8;s2;s2;s10;s11;s12;s13;s16s17;s18s19;s4;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23951.inp" -scrdir="/scratch/" chk=000216020-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 000216020 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 16 14 12 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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 0.000079 0.090259 0.025500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.257342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1736.7030381726 260 604 260 77 77 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 46 46 46 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 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,14,15,6,21,20,18,19,16,17,12,13,10,11,5,8,7,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:46ONCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s6;s7;s7;s8;s8;s2;s2;s10;s11;s12;s13;s16s17;s18s19;s4;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947756 0.000000 1.489942 3.919284 0.000000 2.407505 2.542768 1.585097 0.000000 3.801286 1.477556 2.576034 1.551361 0.000000 2.454509 4.450983 1.561185 2.617559 3.044633 0.000000 2.471331 4.518519 1.542389 2.605225 3.202192 2.566944 0.000000 2.899868 2.992445 2.596807 1.530976 2.582427 3.981236 3.090219 0.000000 2.966093 4.725349 2.611654 3.112855 3.590560 1.542545 3.964462 4.514300 0.000000 3.765847 4.840044 2.599304 3.523247 3.522475 2.987936 1.420492 4.177183 4.511881 0.000000 2.812086 5.340635 2.557779 3.385686 4.228464 3.819050 1.421013 3.231691 5.089763 2.437386 0.000000 3.018160 4.094290 3.379286 2.546500 3.829383 4.734383 4.038751 1.418664 4.986655 5.309248 3.886114 0.000000 4.040403 3.143736 3.510824 2.584883 3.012165 4.905858 3.425908 1.417868 5.673563 4.232511 3.335766 2.434524 0.000000 6.210287 1.474584 5.007625 3.844928 2.439171 5.300486 5.390092 4.351135 5.639894 5.346576 6.301268 5.526703 4.211203 0.000000 5.221333 1.473841 4.496955 3.013125 2.473228 4.911939 5.446929 3.438336 4.723887 5.975697 6.234308 4.109522 3.955302 2.452046 0.000000 4.887592 5.863453 3.895884 4.749435 4.696059 4.367202 2.466017 5.113282 5.903339 1.413336 2.818097 6.220778 4.847692 6.216686 7.117267 0.000000 4.194327 6.283909 3.866687 4.647674 5.246817 4.971322 2.464907 4.374618 6.354213 2.817424 1.411584 5.059736 4.088966 7.056069 7.336136 2.438979 0.000000 4.192467 5.047146 4.637673 3.857439 4.995510 6.073851 5.012059 2.466404 6.389242 6.260613 4.515731 1.413136 2.820825 6.396168 5.074706 6.959707 5.442896 0.000000 4.979799 4.306130 4.732874 3.880071 4.395682 6.207271 4.530096 2.461855 6.938398 5.374128 4.049633 2.814432 1.412373 5.294350 4.946651 5.761130 4.551621 2.441204 0.000000 5.066875 6.520987 4.399157 5.219725 5.450796 5.200879 2.857185 5.203782 6.705646 2.451446 2.451181 6.123850 4.793768 7.025750 7.735972 1.413049 1.413674 6.613997 5.401983 0.000000 5.049593 5.139985 5.203306 4.385264 5.229803 6.711953 5.223715 2.854699 7.250975 6.293366 4.591757 2.448951 2.452198 6.301555 5.441345 6.762728 5.216608 1.414151 1.414166 6.294290 0.000000 2.492757 2.877957 2.134142 1.107030 2.172985 2.766986 3.488883 2.136709 2.668785 4.444735 4.248215 2.618028 3.410146 4.235961 2.788312 5.740400 5.588606 4.012174 4.567338 6.229030 4.814313 0.000000 4.145436 2.096740 2.769887 2.186816 1.107732 3.310715 2.821862 2.936290 4.230183 2.804379 3.835678 4.324519 2.934621 2.600754 3.402159 3.805502 4.619366 5.354415 4.304506 4.615208 5.351814 3.082990 0.000000 4.051758 2.144135 2.794272 2.180981 1.121902 2.637577 3.608078 3.522122 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7.488305 8.008052 7.329553 8.351014 3.745757 5.007322 3.643000 2.459325 2.546247 1.791834 0.000000 3.492082 3.994963 2.976037 2.890734 3.109882 2.208784 4.387701 4.312494 1.105556 4.912844 5.533373 4.832159 5.453019 4.882235 3.799977 6.325773 6.817672 6.239864 6.731321 7.162940 7.073159 2.270077 3.947495 2.413453 3.107823 2.508345 1.787076 1.781688 0.000000 0.992317 5.807799 2.025806 3.286065 4.560820 2.663815 2.581838 3.770527 3.314226 3.765960 2.789137 3.875500 4.773370 6.995434 6.160849 4.761749 4.030437 4.919055 5.654566 4.875743 5.723319 3.435214 4.760406 4.722276 2.469521 3.661126 2.893786 4.066673 4.068287 0.000000 4.162321 4.655632 2.827710 3.649794 3.313271 2.683599 2.189034 4.614238 4.129991 1.095197 3.438757 5.809678 4.778853 4.979951 5.765453 2.163404 3.912364 6.891543 6.044247 3.433087 6.997269 4.452592 2.649019 3.224261 2.822701 2.067095 4.867373 4.537116 4.468117 4.221067 0.000000 2.448466 5.509981 2.729960 3.370324 4.519785 4.138699 2.171267 2.920622 5.168629 3.426928 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2.338476 3.069981 6.326128 4.760026 6.776551 6.683187 5.427810 7.054353 4.533389 6.460583 6.400453 3.265017 0.000000 6.514206 2.179932 5.264473 4.264599 2.789787 5.223718 5.766763 5.070175 5.413796 5.600396 6.848135 6.222987 5.128564 1.121503 2.813016 6.552302 7.647517 7.225138 6.301359 7.524132 7.264045 4.508733 3.040233 2.615322 6.227715 4.542456 6.236263 5.910766 4.607491 7.253200 5.027272 7.247439 6.536467 4.531687 1.799333 0.000000 7.056114 2.119774 5.949405 4.651523 3.394140 6.327583 6.343012 4.919821 6.568498 6.360714 7.140334 5.967778 4.660987 1.104595 2.675834 7.162234 7.864446 6.675673 5.531536 7.881364 6.488655 4.956160 3.599328 3.758326 7.363971 5.820589 7.209106 7.252601 5.734427 7.892240 6.052372 7.409494 6.479134 4.132123 1.788173 1.799667 0.000000 6.251844 2.112688 5.552388 4.029595 3.414561 6.006363 6.412587 4.206107 5.802588 6.895886 7.121232 4.781725 4.494970 2.625157 1.104307 7.954410 8.151254 5.530729 5.280302 8.535952 5.757933 3.839856 4.202976 3.771357 7.108649 5.868821 6.155755 6.592843 4.842151 7.206063 6.694043 7.063389 5.033885 4.516391 3.627464 3.055981 2.369464 0.000000 5.381972 2.176527 4.648428 3.372714 2.779126 4.707222 5.759922 4.163196 4.251260 6.212061 6.714016 4.792155 4.859433 2.851841 1.121881 7.452355 7.875780 5.896262 5.947996 8.209762 6.407525 2.924286 3.785758 2.635175 5.809750 4.576014 4.705478 4.923618 3.207463 6.272304 5.835862 6.717955 4.746390 4.856400 3.860943 2.760138 3.194105 1.800793 0.000000 4.652898 2.124425 4.220480 2.699450 2.772441 4.838541 5.272706 2.862197 4.584132 6.046195 5.892063 3.217066 3.620559 3.397470 1.103276 7.205519 7.076651 4.175381 4.490755 7.669077 4.733296 2.281254 3.748451 3.237410 5.896348 4.996932 4.716211 5.518975 3.758545 5.633401 5.991623 5.670483 3.302404 3.963088 4.218277 3.852836 3.628749 1.780591 1.805324 0.000000 5.860738 6.393905 4.772615 5.577435 5.282388 5.003542 3.453622 6.042391 6.520738 2.174993 3.914186 7.220407 5.708763 6.515668 7.710056 1.096120 3.435278 7.976499 6.634694 2.179544 7.721435 6.555002 4.316813 5.478938 4.859271 4.532412 7.132405 6.911604 6.917693 5.719889 2.479959 5.008270 7.708979 5.000115 5.729071 6.752101 7.459013 8.506471 7.986894 7.925996 0.000000 4.810903 7.064270 4.730102 5.419672 6.132883 5.924863 3.452121 4.896578 7.237865 3.913284 2.172618 5.362507 4.521345 7.887328 8.062290 3.434963 1.095918 5.481759 4.659878 2.179930 5.152162 6.314845 5.550012 6.843752 5.790604 6.240030 7.226565 8.026688 7.705380 4.614601 5.008265 2.503466 5.967407 4.596584 7.369949 8.556547 8.620949 8.826388 8.676720 7.711651 4.345599 0.000000 4.722137 5.982178 5.414225 4.723520 5.947442 6.788681 5.880421 3.454988 6.954634 7.191795 5.316943 2.177378 3.917102 7.360222 5.824189 7.899600 6.239928 1.096306 3.437662 7.490631 2.181154 4.697347 6.381325 6.792881 7.336142 7.481241 6.429550 8.031247 6.833947 5.383100 7.830462 4.381558 2.504674 5.011067 7.647696 8.154999 7.596315 6.234759 6.581726 4.833022 8.941977 6.172114 0.000000 5.931968 4.841624 5.561573 4.757863 5.035053 7.002852 5.140457 3.450153 7.837809 5.778872 4.603793 3.910656 2.174767 5.588411 5.623672 5.941227 4.807664 3.436654 1.096259 5.497339 2.179601 5.527912 4.762155 6.153663 7.624986 7.123451 7.909278 8.881499 7.620778 6.547179 6.468298 4.453393 5.006107 2.489953 5.299627 6.652153 5.728657 5.833588 6.663598 5.311775 6.715387 4.826109 4.347127 0.000000 6.124335 7.439932 5.494995 6.279521 6.443361 6.262851 3.953064 6.176421 7.778831 3.445502 3.445525 7.069255 5.625170 7.842412 8.704653 2.181953 2.183568 7.432249 6.071031 1.095881 6.978702 7.304342 5.546023 6.967661 6.048276 6.172188 8.092118 8.367477 8.242199 5.887218 4.335728 4.350620 7.692443 5.188642 7.069794 8.361892 8.652610 9.454847 9.212746 8.663751 2.515447 2.517599 8.289604 6.002919 0.000000 6.034092 6.118855 6.262848 5.481563 6.294140 7.784977 6.200089 3.951022 8.323649 7.242535 5.432948 3.444445 3.446329 7.210702 6.383729 7.589258 5.887423 2.183628 2.183334 6.984082 1.096327 5.887118 6.375958 7.352204 8.355555 8.223273 8.061943 9.424253 8.150760 6.650659 7.995212 4.769192 4.348945 4.341654 7.223070 8.213578 7.298977 6.587736 7.381144 5.672815 8.534197 5.646405 2.518067 2.515227 7.556468 0.000000 C19H25NO 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 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,14,15,6,21,20,18,19,16,17,12,13,10,11,5,8,7,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:46ONCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s3;s4;s6;s7;s7;s8;s8;s2;s2;s10;s11;s12;s13;s16s17;s18s19;s4;s5;s5;s6;s6;s9;s9;s9;s1;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3315325 0.2834392 0.2289971 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= 15576 NPrTT= 78331 LenC2= 14328 LenP2D= 45847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.33D-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= 252 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -867.402493989146 -867.522117754895 -0.119623765749 -867.762224902817 -0.240107147922 -867.773556920248 -0.011332017431 -867.783662485133 -0.010105564885 -867.784222246248 -0.000559761115 -867.784255771737 -0.000033525489 -867.784260507082 -0.000004735346 -867.784770774585 -0.000510267503 -867.784771096104 -0.000000321519 -867.784771264739 -0.000000168635 -867.784771738026 -0.000000473287 -867.784771752317 -0.000000014291 -867.784771753287 -0.000000000970 -867.784771753506 -0.000000000219 -867.784771753557 -0.000000000050 -867.784771754 16 8.631457968927e+02 -5.490870771400e+03 2.023237164581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542430. 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.83D+02 8.34D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.40D+01 1.68D+00. 138 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.05D-01 4.30D-02. 138 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.23D-05 4.35D-04. 72 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.38D-08 1.00D-05. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.11D-12 6.25D-08. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 8.91D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.691 -5.646 231.942 24.569 5.106 194.973 299.441 -14.174 428.055 71.482 22.176 384.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5660.700S 2017-11-23T03:45:15.000+01:00 -18.75599 -13.98370 -9.96559 -9.91612 -9.91190 -9.90666 -9.90576 -9.90521 -9.90489 -9.90479 -9.90287 -9.90244 -9.89858 -9.89841 -9.89593 -9.88957 -9.88844 -9.88743 -9.88466 -9.88435 -9.88205 -0.92654 -0.83264 -0.77587 -0.76013 -0.72807 -0.68862 -0.67606 -0.67101 -0.65527 -0.64346 -0.63132 -0.61226 -0.57782 -0.54964 -0.53467 -0.52972 -0.52370 -0.51788 -0.48585 -0.46698 -0.44792 -0.43263 -0.42762 -0.41529 -0.40721 -0.39973 -0.39411 -0.39122 -0.38950 -0.38156 -0.37748 -0.37039 -0.36206 -0.35461 -0.34921 -0.33871 -0.33455 -0.32556 -0.32054 -0.31892 -0.31632 -0.31266 -0.30692 -0.30562 -0.30064 -0.29516 -0.28678 -0.27901 -0.27261 -0.26551 -0.23163 -0.22491 -0.21253 -0.20530 -0.20050 -0.15301 -0.04013 -0.03695 -0.02047 -0.01593 0.05018 0.06803 0.08083 0.08376 0.09220 0.09595 0.10512 0.11191 0.11378 0.11597 0.12240 0.12653 0.13215 0.13757 0.14103 0.14322 0.14724 0.14833 0.15148 0.15403 0.16058 0.16538 0.16636 0.17518 0.17796 0.18341 0.18603 0.19132 0.19324 0.20287 0.20656 0.21555 0.21896 0.22265 0.23250 0.23379 0.23857 0.24255 0.24465 0.25493 0.26344 0.26896 0.27054 0.27640 0.27999 0.28854 0.30068 0.30435 0.30616 0.31082 0.31922 0.32876 0.33723 0.33896 0.34188 0.34782 0.35589 0.36230 0.36936 0.37237 0.37658 0.37768 0.38480 0.38663 0.39026 0.39308 0.40131 0.40508 0.40940 0.41599 0.42214 0.42727 0.43005 0.43604 0.43925 0.44459 0.45719 0.46164 0.46766 0.47391 0.48288 0.49437 0.50165 0.51267 0.51823 0.53749 0.54444 0.55622 0.56434 0.58531 0.59918 0.61402 0.61844 0.62341 0.63352 0.63838 0.65729 0.66074 0.66691 0.68180 0.69738 0.70751 0.71026 0.72297 0.72430 0.76234 0.77000 0.80413 0.81519 0.83362 0.86082 0.86551 0.88947 0.90565 0.91356 0.91765 0.93295 0.93811 0.95285 0.95942 0.98068 0.98957 1.01101 1.01535 1.03456 1.04587 1.04846 1.05781 1.06625 1.07697 1.09914 1.10849 1.11185 1.12310 1.12401 1.13601 1.14344 1.15167 1.16565 1.17555 1.19389 1.22132 1.23669 1.24103 1.26226 1.27978 1.29932 1.32389 1.32948 1.37740 1.41215 1.43038 1.44320 1.46441 1.51960 1.55388 1.61091 1.79726 22.32506 22.38106 22.52867 22.54583 22.56027 22.57493 22.59075 22.59737 22.60881 22.64079 22.65022 22.66554 22.68158 22.69811 22.70122 22.71953 22.75808 22.79758 22.80983 31.55715 41.57025 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 43 44 45 46 O N C 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 H H H H H -0.449586 -0.056543 0.174395 -0.282621 -0.491642 -0.458869 0.336113 0.487067 -0.715955 -0.380075 -0.391509 -0.429983 -0.325645 -0.617388 -0.640851 -0.263525 -0.234391 -0.247749 -0.260322 -0.241809 -0.249627 0.265942 0.243616 0.198871 0.209976 0.204217 0.239993 0.212897 0.215470 0.335485 0.220223 0.290602 0.249669 0.230724 0.223374 0.184211 0.224514 0.217679 0.181640 0.255777 0.223277 0.227588 0.218457 0.217366 0.227951 0.220996 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 O N C C C C C C C C C C C C C C C C C C C -0.114101 -0.056543 0.174395 -0.016679 -0.049155 -0.044676 0.336113 0.487067 -0.047595 -0.159852 -0.100907 -0.180314 -0.094921 0.014712 0.014245 -0.040248 -0.006802 -0.029292 -0.042956 -0.013858 -0.028631 0.00000 -4.04609002e-01 -7.98509076e-01 -2.30860145e-01 1.93690959e+02 -5.64593856e+00 2.31942450e+02 2.45689486e+01 5.10587415e+00 1.94972900e+02 -14.7266 -9.7438 -4.8413 -0.0009 -0.0001 0.0006 29.3411 49.3183 50.4321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9603 49.2009 50.3327 56.0571 67.6186 73.3378 91.6255 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