Gaussian 09 GINC-KIMIK2072 CBGUSER 000265196 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:16,14,15,18,20,4,17,7,3,19,11,12,10,8,9,13,6,5,2,1/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:41O1N2CCC3C3CC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s4;s5;s5;;s8s10;s9s10;s2s7;s8;s9;s10;s13;s17;s2;s18s19;s3;s3;s4;s4;s7;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25803.inp" -scrdir="/scratch/" chk=000265196.chk nprocshared=4 mem=3GB #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 000265196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 6 13 19 4 6 21 22 7 23 24 6 8 9 13 25 26 11 14 12 15 11 12 16 27 28 17 29 30 31 32 33 34 35 36 37 18 38 20 39 20 40 41 1.2118 1.3635 1.3598 1.5299 1.5136 1.1203 1.1077 1.5362 1.1072 1.1127 1.495 1.4088 1.4079 1.506 1.1123 1.1087 1.4004 1.494 1.4012 1.4939 1.4022 1.4019 1.4945 1.0865 1.0865 1.4116 1.0971 1.1047 1.0986 1.0968 1.101 1.1073 1.1008 1.0981 1.0981 1.3944 1.087 1.3998 1.0901 1.4021 1.096 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 6 6 21 3 3 3 7 7 23 6 6 8 1 1 3 4 4 4 13 13 25 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 2 2 7 8 8 8 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 13 13 18 17 17 20 2 2 20 18 18 19 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 6 21 22 21 22 22 7 23 24 23 24 24 8 9 9 3 5 5 13 25 26 25 26 26 11 14 14 12 15 15 12 16 16 10 27 27 10 28 28 7 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 20 39 39 20 40 40 19 41 41 118.3364 112.9088 110.282 110.9723 108.5954 109.571 104.1224 112.1392 109.8129 109.696 109.6097 110.2252 105.122 119.347 120.6625 119.9764 122.8866 122.5297 114.5791 111.3154 110.0001 109.8287 110.1242 109.9366 105.474 119.8087 120.1862 120.0037 119.6882 120.5911 119.7171 119.8535 120.0623 120.0777 120.2687 119.8414 119.8879 120.3839 119.789 119.8265 117.0908 121.8786 121.0302 112.9071 111.0167 111.4924 106.8064 107.2169 107.0875 113.001 111.0669 111.6896 107.063 106.8307 106.8469 110.4498 112.4164 112.3982 107.1164 107.0989 107.0585 118.9553 120.2681 120.7754 119.5475 120.2587 120.1938 122.8754 115.7699 121.3545 118.4051 120.8926 120.7023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 6 6 6 21 21 21 22 22 22 4 4 21 21 22 22 3 3 3 23 23 23 24 24 24 8 8 9 9 6 6 9 9 6 6 8 8 4 4 25 25 26 26 5 5 14 14 5 5 5 11 11 11 5 5 15 15 5 5 5 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 2 2 7 7 13 13 38 38 17 17 39 39 2 2 40 40 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 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 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 13 13 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 7 17 20 40 7 23 24 7 23 24 7 23 24 1 5 1 5 1 5 13 25 26 13 25 26 13 25 26 1 3 1 3 11 14 11 14 12 15 12 15 2 17 2 17 2 17 10 27 10 27 29 30 31 29 30 31 10 28 10 28 32 33 34 32 33 34 8 27 8 27 9 28 9 28 35 36 37 35 36 37 18 38 18 38 20 39 20 39 19 41 19 41 18 41 18 41 -179.7764 0.4334 -0.1371 179.7318 -152.0902 85.7892 -29.266 -30.4055 -152.5261 92.4187 84.4437 -37.6769 -152.732 -1.8009 178.9587 -124.4324 56.3272 122.4368 -56.8036 77.8214 -44.5254 -160.1875 -159.9423 77.7109 -37.9512 -44.7031 -167.0499 77.2879 -69.4188 109.8246 109.216 -71.5406 -179.6165 -0.0492 1.7392 -178.6935 -179.9987 -0.6869 -1.3724 177.9393 -92.3791 87.4129 29.896 -150.312 145.6924 -34.5156 -0.9854 179.5168 179.4465 -0.0513 169.6715 49.7634 -69.5492 -10.762 -130.6701 110.0172 0.2518 179.9648 -179.066 0.647 176.5281 -63.1329 56.0401 -4.1603 116.1787 -124.6483 -0.1338 179.3638 -179.2066 0.291 0.5029 -179.21 179.5756 -0.1373 89.3451 -151.0773 -30.1982 -89.7256 29.852 150.7311 -0.3559 179.2297 179.8621 -0.5522 -0.0253 179.9429 -179.6088 0.3595 0.3035 -179.7602 -179.6648 0.2715 -0.2301 179.8335 179.9081 -0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11598 LenP2D= 36899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.58D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00155 0.00219 0.00308 0.00450 0.00738 0.00806 0.00886 0.01532 0.01563 0.01661 0.01772 0.01858 0.01975 0.02034 0.02058 0.02070 0.02075 0.02077 0.02084 0.02104 0.02132 0.02217 0.02285 0.02959 0.03342 0.03669 0.03880 0.04517 0.04940 0.05124 0.05445 0.07132 0.07154 0.07163 0.07264 0.07271 0.07295 0.08287 0.09236 0.09662 0.11978 0.12919 0.13152 0.15493 0.15888 0.15959 0.15993 0.15997 0.16000 0.16000 0.16001 0.16005 0.16007 0.16009 0.16035 0.16065 0.16083 0.16384 0.20703 0.21987 0.22112 0.22388 0.23269 0.23486 0.24148 0.24179 0.24458 0.24686 0.24935 0.24965 0.25132 0.27206 0.28177 0.29357 0.30349 0.30723 0.31056 0.32040 0.32265 0.32385 0.32519 0.32676 0.32827 0.32863 0.32969 0.33058 0.33137 0.33423 0.33576 0.33691 0.33820 0.33888 0.33897 0.34027 0.34085 0.34132 0.34599 0.34728 0.34900 0.35183 0.35231 0.35236 0.35806 0.41061 0.41989 0.43045 0.43860 0.44738 0.45224 0.45783 0.45942 0.47441 0.50572 0.51831 0.52667 0.87860 RFO step: Lambda=-8.87150467D-09. 1 2 0.00154499 0.00000089 0.00000055 0.00000002 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 A73 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 2.39158 2.59850 2.57964 2.91122 2.88409 2.09097 2.09984 2.94509 2.09071 2.08989 2.86565 2.70301 2.69639 2.86962 2.09145 2.08947 2.67232 2.87451 2.67665 2.87889 2.67575 2.67236 2.87006 2.07391 2.07457 2.68436 2.08485 2.08622 2.09076 2.08588 2.08663 2.09190 2.09318 2.08690 2.08695 2.66835 2.06943 2.67155 2.07001 2.66974 2.07250 2.06821 2.06519 1.99292 1.91478 1.93457 1.92246 1.87307 1.81763 1.96367 1.91336 1.91037 1.90352 1.92163 1.84768 2.06332 2.12264 2.09715 2.11985 2.10934 2.05220 1.97626 1.90362 1.90224 1.89952 1.90232 1.87739 2.07605 2.12247 2.08463 2.07395 2.14071 2.06812 2.05962 2.11176 2.11147 2.12822 2.07325 2.08168 2.13085 2.07174 2.08058 2.04596 2.11848 2.11862 1.93243 1.93563 1.95540 1.89574 1.88352 1.85828 1.92464 1.95946 1.95280 1.87879 1.87187 1.87233 1.93756 1.94659 1.94639 1.87204 1.87118 1.88659 2.08870 2.08789 2.10659 2.07566 2.10233 2.10520 2.15681 2.01995 2.10641 2.06150 2.12025 2.10143 3.12880 0.00391 0.00262 3.13899 -2.95440 1.20743 -0.81205 -0.78682 -2.90817 1.35554 1.21092 -0.91043 -2.92990 0.00325 -3.07461 -2.16021 1.04511 2.15476 -0.92310 1.27906 -0.83871 -2.88377 -2.87719 1.28823 -0.75683 -0.85696 -2.97473 1.26339 -1.03849 2.03977 2.08954 -1.11539 -3.12070 0.01163 0.03425 -3.11660 3.14050 -0.03197 -0.01492 3.09580 -1.32384 1.80105 0.79624 -2.36206 2.83903 -0.31926 -0.02982 3.11990 3.12082 -0.01264 -3.02353 1.15384 -0.91992 0.10876 -1.99705 2.21237 -0.01000 3.12634 -3.12201 0.01433 -2.73227 -0.63733 1.46908 0.37854 2.47348 -1.70330 0.00561 3.13904 -3.10794 0.02549 0.01474 -3.12157 3.12830 -0.00802 1.54510 -2.65147 -0.54030 -1.56762 0.51900 2.63017 -0.00673 3.13878 -3.13092 0.01458 0.00301 -3.13656 3.14065 0.00107 0.00308 -3.13705 -3.14054 0.00252 -0.00613 3.13401 3.14093 -0.00211 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00022 0.00026 0.00024 0.00053 0.00057 0.00055 0.00050 0.00054 0.00053 -0.00153 -0.00144 -0.00175 -0.00166 -0.00175 -0.00166 0.00027 0.00010 0.00021 0.00030 0.00013 0.00024 0.00020 0.00003 0.00014 0.00005 -0.00005 0.00017 0.00007 0.00029 0.00031 0.00017 0.00020 -0.00031 -0.00044 -0.00019 -0.00032 0.00150 0.00160 0.00159 0.00169 0.00156 0.00167 -0.00001 0.00000 -0.00004 -0.00002 -0.00033 -0.00034 -0.00028 -0.00031 -0.00032 -0.00025 0.00005 0.00003 0.00018 0.00016 0.00050 0.00045 0.00044 0.00037 0.00032 0.00030 -0.00013 -0.00014 -0.00012 -0.00013 0.00011 0.00012 0.00009 0.00011 -0.00154 -0.00150 -0.00152 -0.00153 -0.00149 -0.00151 0.00007 0.00006 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00006 0.00005 0.00005 0.00004 2.39160 2.59850 2.57962 2.91120 2.88409 2.09094 2.09988 2.94514 2.09071 2.08988 2.86554 2.70302 2.69643 2.86960 2.09147 2.08947 2.67230 2.87448 2.67664 2.87890 2.67575 2.67235 2.87005 2.07390 2.07456 2.68437 2.08484 2.08622 2.09076 2.08588 2.08662 2.09188 2.09318 2.08689 2.08695 2.66835 2.06942 2.67154 2.07001 2.66973 2.07251 2.06821 2.06520 1.99294 1.91481 1.93449 1.92266 1.87289 1.81763 1.96374 1.91339 1.91041 1.90344 1.92158 1.84766 2.06338 2.12260 2.09712 2.11980 2.10946 2.05213 1.97635 1.90359 1.90217 1.89962 1.90226 1.87735 2.07606 2.12244 2.08465 2.07397 2.14068 2.06813 2.05963 2.11171 2.11150 2.12822 2.07327 2.08167 2.13084 2.07175 2.08058 2.04602 2.11846 2.11859 1.93247 1.93561 1.95542 1.89574 1.88353 1.85823 1.92462 1.95939 1.95289 1.87879 1.87189 1.87231 1.93758 1.94659 1.94637 1.87205 1.87116 1.88658 2.08872 2.08788 2.10658 2.07565 2.10233 2.10520 2.15682 2.01996 2.10640 2.06150 2.12026 2.10142 3.12885 0.00386 0.00260 3.13898 -2.95418 1.20769 -0.81180 -0.78629 -2.90761 1.35609 1.21143 -0.90989 -2.92938 0.00172 -3.07605 -2.16196 1.04345 2.15300 -0.92476 1.27933 -0.83861 -2.88356 -2.87689 1.28836 -0.75659 -0.85676 -2.97470 1.26354 -1.03844 2.03973 2.08971 -1.11531 -3.12042 0.01195 0.03442 -3.11640 3.14019 -0.03241 -0.01511 3.09548 -1.32234 1.80265 0.79783 -2.36037 2.84060 -0.31760 -0.02983 3.11990 3.12079 -0.01267 -3.02387 1.15350 -0.92021 0.10845 -1.99737 2.21212 -0.00995 3.12637 -3.12184 0.01449 -2.73177 -0.63688 1.46951 0.37891 2.47381 -1.70299 0.00548 3.13890 -3.10805 0.02536 0.01485 -3.12145 3.12839 -0.00791 1.54356 -2.65298 -0.54182 -1.56914 0.51751 2.62866 -0.00666 3.13884 -3.13096 0.01454 0.00299 -3.13661 3.14063 0.00104 0.00304 -3.13708 -3.14055 0.00251 -0.00607 3.13407 3.14098 -0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.006127 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.593608e-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 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 6 13 19 4 6 21 22 7 23 24 6 8 9 13 25 26 11 14 12 15 11 12 16 27 28 17 29 30 31 32 33 34 35 36 37 18 38 20 39 20 40 41 1.2656 1.3751 1.3651 1.5406 1.5262 1.1065 1.1112 1.5585 1.1064 1.1059 1.5164 1.4304 1.4269 1.5185 1.1067 1.1057 1.4141 1.5211 1.4164 1.5234 1.4159 1.4142 1.5188 1.0975 1.0978 1.4205 1.1033 1.104 1.1064 1.1038 1.1042 1.107 1.1077 1.1043 1.1044 1.412 1.0951 1.4137 1.0954 1.4128 1.0967 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 4 6 6 21 3 3 3 7 7 23 6 6 8 1 1 3 4 4 4 13 13 25 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 2 2 7 8 8 8 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 13 13 18 17 17 20 2 2 20 18 18 19 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 6 21 22 21 22 22 7 23 24 23 24 24 8 9 9 3 5 5 13 25 26 25 26 26 11 14 14 12 15 15 12 16 16 10 27 27 10 28 28 7 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 20 39 39 20 40 40 19 41 41 118.3265 114.1857 109.7088 110.8428 110.1488 107.3192 104.1425 112.5098 109.6276 109.4561 109.0638 110.1012 105.8642 118.2193 121.6185 120.1576 121.4586 120.8563 117.5827 113.2314 109.0696 108.9904 108.8343 108.9948 107.5666 118.9491 121.6086 119.4402 118.8288 122.6536 118.4947 118.0073 120.9947 120.978 121.9382 118.7885 119.2717 122.0887 118.7019 119.2087 117.225 121.38 121.3879 110.7202 110.9034 112.036 108.6178 107.9179 106.4717 110.2736 112.2688 111.8874 107.6467 107.2503 107.2768 111.0139 111.5311 111.5197 107.2599 107.2106 108.0939 119.6739 119.6272 120.6986 118.9264 120.4545 120.6189 123.5762 115.7347 120.6884 118.1155 121.4814 120.4031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 6 6 6 21 21 21 22 22 22 4 4 21 21 22 22 3 3 3 23 23 23 24 24 24 8 8 9 9 6 6 9 9 6 6 8 8 4 4 25 25 26 26 5 5 14 14 5 5 5 11 11 11 5 5 15 15 5 5 5 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 2 2 7 7 13 13 38 38 17 17 39 39 2 2 40 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 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 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 13 13 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 7 17 20 40 7 23 24 7 23 24 7 23 24 1 5 1 5 1 5 13 25 26 13 25 26 13 25 26 1 3 1 3 11 14 11 14 12 15 12 15 2 17 2 17 2 17 10 27 10 27 29 30 31 29 30 31 10 28 10 28 32 33 34 32 33 34 8 27 8 27 9 28 9 28 35 36 37 35 36 37 18 38 18 38 20 39 20 39 19 41 19 41 18 41 18 179.2668 0.2238 0.15 179.8509 -169.2749 69.1807 -46.5268 -45.0816 -166.6259 77.6665 69.3808 -52.1635 -167.8711 0.1863 -176.162 -123.7711 59.8806 123.4585 -52.8898 73.2846 -48.0546 -165.228 -164.8507 73.8102 -43.3632 -49.1003 -170.4395 72.3871 -59.501 116.8705 119.7216 -63.9069 -178.8031 0.6666 1.9625 -178.5678 179.9374 -1.8318 -0.8548 177.376 -75.8503 103.1925 45.6212 -135.336 162.6647 -18.2924 -1.7085 178.7571 178.8101 -0.7243 -173.2358 66.1101 -52.7078 6.2314 -114.4227 126.7594 -0.5729 179.126 -178.878 0.8209 -156.5476 -36.5162 84.1719 21.6889 141.7202 -97.5917 0.3214 179.8536 -178.0718 1.4604 0.8447 -178.8528 179.2382 -0.4593 88.5276 -151.9181 -30.9567 -89.8177 29.7366 150.6979 -0.3854 179.8387 -179.3885 0.8356 0.1726 -179.7119 179.946 0.0615 0.1763 -179.74 -179.9394 0.1443 -0.3515 179.5657 179.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:16,14,15,18,20,4,17,7,3,19,11,12,10,8,9,13,6,5,2,1/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:41O1N2CCC3C3CC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s4;s5;s5;;s8s10;s9s10;s2s7;s8;s9;s10;s13;s17;s2;s18s19;s3;s3;s4;s4;s7;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.022338 0.000000 2.398170 3.376557 0.000000 2.794930 3.298074 1.529923 0.000000 2.377359 5.139324 2.531437 3.888885 0.000000 1.211825 4.414514 1.513561 2.536596 1.494971 0.000000 4.231530 2.448997 2.544034 1.536223 5.024958 3.841117 0.000000 3.117477 6.448703 3.531725 4.829277 1.408793 2.506796 6.071306 0.000000 3.395743 4.906466 3.222670 4.612146 1.407902 2.522680 5.457084 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5.682596 2.476408 0.000000 5.130894 7.386019 5.262226 6.737258 2.856193 4.372157 7.780528 2.474503 2.476739 0.000000 4.423199 7.465597 4.854904 6.214983 2.450280 3.826558 7.398238 1.414132 2.832008 1.415947 0.000000 4.739793 6.278956 4.583942 6.073903 2.447712 3.853618 7.001687 2.828516 1.416424 1.414150 2.425961 0.000000 5.002587 1.375064 3.221425 2.569394 5.612873 4.514773 1.518536 6.832446 5.773820 8.084419 7.946910 7.084829 0.000000 3.043115 7.177654 4.025724 4.924327 2.576917 2.944981 6.296474 1.521126 3.881448 3.854147 2.535382 4.349178 7.212962 0.000000 3.957298 4.112584 3.299064 4.554731 2.588933 3.044156 5.258493 3.892292 1.523444 3.848857 4.354170 2.527065 4.961353 5.165048 0.000000 6.618413 8.702734 6.746433 8.237846 4.374837 5.890763 9.232049 3.864943 3.866937 1.518768 2.554682 2.552926 9.491587 5.086378 5.075453 0.000000 5.833215 2.437792 4.442989 3.545257 6.755694 5.570693 2.563344 8.005377 6.893709 9.283768 9.157319 8.229753 1.420504 8.333501 5.946396 10.698414 0.000000 6.741511 2.836065 5.397870 4.744061 7.466392 6.430737 3.851869 8.808192 7.359049 9.805190 9.859992 8.622835 2.449011 9.310331 6.185404 11.149477 1.412031 0.000000 6.165842 1.365086 4.380466 4.441492 6.086107 5.449412 3.727857 7.454052 5.671027 8.008327 8.281860 6.765376 2.352784 8.249579 4.427618 9.233756 2.762491 2.424240 0.000000 6.897395 2.447961 5.378248 5.121817 7.171894 6.383703 4.317080 8.563169 6.809951 9.217419 9.461479 7.950221 2.799072 9.278151 5.500998 10.463521 2.433832 1.413724 1.412765 0.000000 3.175676 2.392130 1.106495 2.178843 2.879898 2.171864 2.709591 4.145137 3.033592 5.269118 5.158616 4.343401 2.821665 4.822710 2.621540 6.694705 4.079426 4.808150 3.440280 4.552005 0.000000 3.145020 3.660140 1.111186 2.196861 2.785775 2.138623 2.917555 3.544595 3.503314 5.118725 4.640280 4.621076 3.770702 3.844585 3.803070 6.538483 5.106505 6.104637 4.907036 6.026757 1.749256 0.000000 2.924188 4.237258 2.177696 1.106358 4.290733 2.903722 2.186141 4.948686 5.285572 7.038652 6.309242 6.577441 3.493128 4.629036 5.383231 8.532539 4.366976 5.661440 5.504193 6.153786 3.083164 2.482238 0.000000 2.614702 3.490070 2.175162 1.105921 4.203239 2.729487 2.199227 5.221038 4.898004 7.036961 6.550272 6.303150 2.750847 5.253353 4.592028 8.550160 3.364474 4.466381 4.505383 4.960133 2.629879 3.097246 1.765225 0.000000 4.854965 2.659938 2.725590 2.186504 5.241648 4.217149 1.106749 6.148665 5.718444 7.635759 7.267549 6.927320 2.148482 6.286402 5.415949 9.027424 3.349073 4.521879 3.978019 4.781295 2.830920 2.635670 2.604334 3.099345 0.000000 4.953557 3.363962 3.505216 2.184700 6.078867 4.749333 1.105701 7.000995 6.695267 8.754662 8.273581 8.030439 2.149774 6.924118 6.301232 10.222735 2.647897 4.047930 4.488899 4.812286 3.776429 3.811480 2.407002 2.607119 1.784978 0.000000 5.158289 8.460933 5.730258 7.016827 3.441230 4.695233 8.226749 2.167711 3.929458 2.174615 1.097464 3.422356 8.886278 2.714703 5.451570 2.756429 10.109004 10.870705 9.326528 10.512610 6.134932 5.421016 6.975556 7.382663 8.053357 9.046824 0.000000 5.635725 6.522850 5.321240 6.796099 3.438409 4.735084 7.587381 3.926172 2.169106 2.172606 3.422488 1.097817 7.476901 5.446703 2.696839 2.753180 8.570715 8.797576 6.805438 7.974387 4.884349 5.398680 7.408114 6.988996 7.506664 8.651936 4.331577 0.000000 4.125513 8.178162 5.049561 5.954080 3.482381 4.030799 7.280016 2.172209 4.647502 4.032125 2.617033 4.835586 8.243476 1.103253 6.039531 5.011170 9.393511 10.382872 9.256956 10.326019 5.826138 4.737531 5.584742 6.328823 7.185717 7.884257 2.328613 5.911676 0.000000 2.637365 7.413137 4.265968 4.944880 2.937789 2.999485 6.433202 2.175066 4.260404 4.470959 3.231577 4.852030 7.321812 1.103978 5.409983 5.712556 8.307680 9.281850 8.447870 9.352410 5.103023 4.339346 4.614854 5.056503 6.603523 6.974056 3.427517 5.925047 1.792657 0.000000 3.007681 6.714333 3.544209 4.282142 2.869836 2.825095 5.567469 2.191064 4.235564 4.552063 3.317206 4.890073 6.637174 1.106385 5.365796 5.835086 7.784031 8.861151 7.891854 8.915996 4.469236 3.200463 3.841412 4.772443 5.480651 6.124776 3.548363 5.972333 1.786704 1.770736 0.000000 4.898237 4.827746 4.398658 5.613880 3.457962 4.080113 6.247513 4.618817 2.169010 4.026124 4.817595 2.625132 5.787145 5.989836 1.103802 5.008240 6.665670 6.703949 4.868576 5.864886 3.666797 4.881560 6.468641 5.577311 6.409949 7.288987 5.891203 2.357621 6.788575 6.215734 6.308509 0.000000 3.423997 3.868671 3.090891 4.073200 2.804968 2.772851 4.860877 4.188378 2.194324 4.600448 4.893045 3.382723 4.501434 5.260425 1.104195 5.902321 5.320985 5.566549 4.171990 5.046270 2.489121 3.877377 4.946689 3.872516 5.238660 5.823044 5.972027 3.650998 6.234998 5.297779 5.426338 1.782297 0.000000 4.415682 3.313589 3.091149 4.319500 3.093563 3.349974 4.725112 4.395973 2.191723 4.407787 4.893350 3.124804 4.340375 5.600188 1.106986 5.599244 5.420219 5.646884 3.646816 4.870093 2.175824 3.450981 5.216202 4.536288 4.742242 5.812041 5.972100 3.222240 6.475728 5.968013 5.606884 1.780026 1.780645 0.000000 6.935083 9.361018 7.375018 8.822377 4.873210 6.362347 9.903957 4.350174 4.364475 2.177175 3.078081 3.085631 10.120769 5.505463 5.509229 1.107663 11.257509 11.664897 9.831039 10.990571 7.334178 7.290719 9.120813 9.017113 9.796228 10.879111 3.180205 3.187434 5.404487 5.959499 6.382884 5.322596 6.229955 6.187601 0.000000 7.237494 8.662709 7.072143 8.600175 4.893273 6.389918 9.452646 4.626799 4.116545 2.181133 3.430499 2.719399 9.581525 5.947807 5.092448 1.104342 10.789874 11.135672 9.076880 10.329341 6.860175 6.848135 8.996031 8.942129 9.196486 10.489706 3.755314 2.511610 5.951798 6.614346 6.597884 4.869067 6.033469 5.494488 1.781116 0.000000 7.091213 9.326585 7.201357 8.672059 4.894393 6.378281 9.668691 4.121418 4.623662 2.181009 2.725537 3.424884 10.064235 5.116418 5.933095 1.104366 11.325209 11.866668 9.956853 11.226743 7.261182 6.852178 8.851074 9.072221 9.381866 10.624337 2.520824 3.748231 4.820508 5.842713 5.830367 5.979177 6.755956 6.372195 1.780571 1.787944 0.000000 6.028849 3.419112 4.887854 3.702330 7.272823 5.954711 2.774273 8.438422 7.583737 9.933613 9.674826 8.960022 2.180617 8.583819 6.754036 11.389532 1.095097 2.184472 3.857117 3.434599 4.747202 5.543930 4.305201 3.433586 3.656479 2.417544 10.575166 9.386563 9.635874 8.473519 7.975458 7.529518 6.057421 6.306763 11.931331 11.560156 11.975605 0.000000 7.536493 3.931458 6.381114 5.611867 8.426526 7.344767 4.742135 9.766770 8.331360 10.794871 10.842099 9.600744 3.446337 10.224808 7.129716 12.141091 2.182129 1.095404 3.427313 2.185408 5.842931 7.125537 6.462636 5.218495 5.467169 4.755279 11.851961 9.757061 11.308817 10.123440 9.783122 7.592180 6.441975 6.655009 12.614275 12.134955 12.881673 2.526313 0.000000 6.592442 2.089587 4.781089 5.148221 6.117505 5.746004 4.560842 7.473529 5.470542 7.685377 8.133257 6.392342 3.324386 8.432248 4.164878 8.792187 3.858546 3.429151 1.096722 2.186377 3.726432 5.205427 6.213884 5.278572 4.646526 5.419542 9.190966 6.276990 9.390700 8.714121 8.157936 4.417729 4.138038 3.304988 9.399458 8.517620 9.545137 4.952727 4.352465 0.000000 7.781943 3.426185 6.345838 6.175556 7.948024 7.265751 5.410238 9.361056 7.439684 9.814027 10.177735 8.487879 3.892770 10.166247 6.033522 10.982946 3.438762 2.193731 2.181453 1.094452 5.456297 6.998993 7.221848 5.963429 5.844832 5.894324 11.250009 8.384320 11.208692 10.234384 9.866176 6.216040 5.615796 5.435881 11.468821 10.771088 11.799186 4.360324 2.543206 2.526379 0.000000 0.6732425 0.1576162 0.1349956 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11442 LenP2D= 36169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.972126926931 -827.069242455297 -0.097115528366 -827.266051536832 -0.196809081534 -826.199654623594 1.066396913238 -827.227932410373 -1.028277786780 -827.360117616706 -0.132185206333 -827.361315721794 -0.001198105088 -827.361633065001 -0.000317343206 -827.361682757089 -0.000049692088 -827.361799475740 -0.000116718651 -827.361804310381 -0.000004834641 -827.361801576399 0.000002733982 -827.361805822737 -0.000004246338 -827.361805901985 -0.000000079248 -827.361805903634 -0.000000001649 -827.361805903715 -0.000000000080 -827.361805903758 -0.000000000043 -827.361805903753 0.000000000005 -827.361805904 18 8.240062608775e+02 -4.857606087739e+03 1.739463842156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16866824e-01 -4.61805143e-01 -1.35612507e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006948419 0.051485989 0.055296578 0.005027256 -0.003412014 -0.004851498 -0.009175926 -0.006771537 -0.003921551 0.000560327 0.010350591 0.003323704 0.006128477 -0.001620414 0.001579729 0.005603516 -0.045848104 -0.049758451 -0.007096166 0.003671398 -0.011829910 0.004202706 0.005280003 -0.000005074 -0.003790489 -0.006382799 -0.000595088 0.006468666 -0.005312511 -0.003125943 -0.003084614 -0.001868452 0.001147904 0.000577601 0.003685196 -0.000684862 -0.002219021 0.001874105 -0.007509691 -0.000438197 0.015480822 0.003518262 -0.014102986 -0.005295450 0.002258829 0.009885973 -0.006518579 -0.000610692 0.002317753 0.004727190 -0.002225340 -0.007442180 0.002010317 0.009914751 0.003570394 -0.004564110 -0.002134531 -0.000276462 -0.008276521 0.001763048 0.000779142 0.010579375 -0.001767390 0.002280921 0.000412444 0.000094208 0.000372067 -0.000141523 -0.000168229 0.000882358 -0.001290522 -0.003706992 0.000013750 -0.001115381 0.004946580 0.000208737 -0.000391561 0.002983914 0.005484044 0.002901325 -0.002224407 -0.000543042 -0.006423672 0.001156154 0.004494998 -0.001201442 -0.001486431 -0.000369127 0.000432640 -0.000962075 -0.003279059 0.002508292 -0.004850591 0.002882668 -0.003970597 0.000185856 -0.002496169 0.001684332 0.003222343 0.000864079 -0.004680090 0.004377976 0.003498211 -0.001039534 0.003539621 -0.001764686 -0.004013343 -0.000183221 0.002494613 0.002551272 -0.002503707 -0.001458856 0.005237991 -0.000178870 -0.002494208 0.000653137 0.002769532 -0.000047192 -0.000482840 0.000406913 -0.001571460 -0.004905422 0.002798645 0.055296578 0.010156839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.375561891761 -827.375577448654 -0.000015556892 -827.375576981524 0.000000467129 -827.375577554291 -0.000000572767 -827.375577571876 -0.000000017584 -827.375577574823 -0.000000002948 -827.375577575536 -0.000000000713 -827.375577575575 -0.000000000039 -827.375577576 8 8.230731052211e+02 -4.794044829605e+03 1.708311766522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.746606 -14.002067 -9.979657 -9.949853 -9.942083 -9.930309 -9.921624 -9.920102 -9.914650 -9.913123 -9.910778 -9.903013 -9.900575 -9.893454 -9.892944 -9.892478 -9.890828 -9.889506 -9.887871 -9.881078 -0.940092 -0.868737 -0.779496 -0.736432 -0.731318 -0.710979 -0.703774 -0.692159 -0.647078 -0.628768 -0.619128 -0.606892 -0.576077 -0.571535 -0.536972 -0.516058 -0.512392 -0.477153 -0.465448 -0.445112 -0.434482 -0.426068 -0.423007 -0.405502 -0.390476 -0.383077 -0.377365 -0.373516 -0.371379 -0.363566 -0.362408 -0.357363 -0.355644 -0.353375 -0.349048 -0.345326 -0.339420 -0.334133 -0.317794 -0.315629 -0.306207 -0.301153 -0.290085 -0.287783 -0.286620 -0.284009 -0.262399 -0.236883 -0.208726 -0.208125 -0.205192 -0.188845 -0.070736 -0.064781 -0.053080 -0.027482 -0.018186 0.071190 0.080108 0.090594 0.092950 0.093423 0.101221 0.104662 0.108837 0.119421 0.123726 0.129847 0.135904 0.138188 0.145980 0.147370 0.150700 0.159248 0.160043 0.162858 0.166126 0.170848 0.171270 0.173580 0.179113 0.187691 0.194458 0.195009 0.204643 0.209367 0.216956 0.230110 0.234482 0.239486 0.244808 0.246926 0.248820 0.250448 0.262209 0.265439 0.267473 0.273014 0.280164 0.283532 0.294773 0.295503 0.311919 0.319931 0.322222 0.326761 0.329577 0.337779 0.340541 0.348408 0.350636 0.355261 0.358203 0.373442 0.377103 0.381245 0.383671 0.391232 0.398733 0.403408 0.409350 0.412398 0.415579 0.421779 0.427466 0.431597 0.442675 0.445142 0.450573 0.459782 0.473548 0.477888 0.496642 0.499515 0.501033 0.508669 0.520762 0.525103 0.543742 0.552247 0.563853 0.575410 0.577979 0.585569 0.599310 0.611907 0.621692 0.630847 0.650853 0.657856 0.673360 0.681813 0.702424 0.725238 0.740389 0.762268 0.782081 0.793505 0.831847 0.848499 0.852821 0.864353 0.884258 0.894890 0.901191 0.908969 0.926787 0.940168 0.947965 0.956070 0.998125 1.007984 1.014383 1.014711 1.026113 1.047235 1.070568 1.083220 1.093469 1.099867 1.118712 1.123491 1.128508 1.133291 1.150559 1.164182 1.171107 1.205254 1.222918 1.228955 1.244229 1.262550 1.290534 1.312073 1.336657 1.343189 1.387735 1.422688 1.425192 1.449605 1.531905 1.711665 22.319163 22.347769 22.478587 22.530529 22.541053 22.589019 22.603175 22.618343 22.627065 22.643914 22.653102 22.656938 22.672919 22.693264 22.716845 22.723960 22.728818 22.827043 31.538071 41.563515 29.116806 22.045937 15.955147 15.956092 15.955599 15.956052 15.955414 15.954565 15.955430 15.955278 15.956018 15.952622 15.956570 15.958158 15.953674 15.953737 15.954495 15.956008 15.955425 15.955524 2.625660 1.815741 1.493347 1.620848 1.546957 1.539216 1.495734 1.559916 1.540020 1.359856 1.508377 1.498551 1.551693 1.561232 1.524809 1.453621 1.443153 1.395492 1.077139 1.341044 1.125286 1.340264 1.229369 1.154243 1.364179 1.270534 1.175995 1.182241 1.304841 1.030096 1.111439 1.403525 1.065222 1.246500 1.101332 1.155677 1.535657 1.301599 1.298791 1.289351 1.544808 1.428712 1.378932 1.393360 1.155626 1.435485 1.310791 1.223209 1.684453 1.211022 1.480471 2.292583 1.781088 1.718916 1.457926 1.405973 1.636773 1.638743 1.081535 1.323464 1.199088 1.250093 1.232868 1.142481 1.125048 1.211911 1.184567 1.106283 1.152934 1.106356 1.124195 1.225353 1.083177 1.120909 1.192350 1.229883 1.130542 1.218871 1.032867 1.136304 1.131371 1.308911 1.123988 1.310690 1.475541 1.282103 1.387981 1.394053 1.273692 1.245228 1.293806 1.327826 1.167004 1.384619 1.196524 1.437180 1.372301 1.375213 1.438957 1.232038 1.402187 1.819371 1.544793 1.598105 1.587711 1.537635 1.433777 1.516898 1.932587 1.748646 2.032941 1.398011 2.132783 1.775182 1.988754 1.944604 1.870062 1.971196 2.205528 1.889427 2.104515 1.543869 2.012577 2.079212 1.834842 2.118148 2.157287 2.096045 2.315802 2.395306 2.297416 2.056984 1.919498 2.305836 1.678436 2.234251 1.932077 1.799200 2.097737 2.321629 2.195761 2.318861 2.076553 1.906571 2.744524 2.334628 2.510406 2.261424 2.926562 2.490640 2.208069 2.025402 2.327106 2.284194 2.296372 2.396799 2.217138 2.247310 2.496104 2.604614 2.671321 2.548863 2.902438 3.093304 2.900005 2.860345 2.922487 2.911313 2.960894 2.925310 2.933678 2.948528 2.960310 2.846076 2.925299 2.749239 2.621901 2.709897 2.686200 2.681744 2.637783 2.719314 2.768000 2.663048 2.819034 2.732978 2.614450 2.878215 2.832444 2.802689 2.724009 2.688233 2.628918 2.727364 2.708365 2.891959 2.855970 3.278365 2.981644 2.879349 3.429077 5.190281 57.412069 57.408265 57.411328 57.408413 57.413872 57.411626 57.402539 57.411824 57.395569 57.395651 57.392251 57.393303 57.383519 57.381063 57.396682 57.392223 57.388169 57.387870 80.069482 105.843151 8.230731052211D+02 PT10237S Mon Mar 5 13:35:47 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.171951 -0.047676 -0.533898 -0.401017 0.099384 0.046754 -0.523568 0.355594 0.358868 0.521771 -0.648147 -0.655455 0.197540 -0.866237 -0.862631 -0.832508 -0.339758 -0.179827 -0.360908 -0.190515 0.270123 0.258396 0.220522 0.246051 0.229379 0.210846 0.249637 0.249037 0.233992 0.266342 0.229512 0.230980 0.243085 0.247228 0.236137 0.225305 0.225445 0.248707 0.240018 0.236857 0.236584 0.00000 -9.93031 -9.92162 -9.92010 -9.91465 -9.91312 -9.91078 -9.90301 -9.90057 -9.89345 -9.89294 -9.89248 -9.89083 -9.88951 -9.88787 -9.88108 -0.94009 -0.86874 -0.77950 -0.73643 -0.73132 -0.71098 -0.70377 -0.69216 -0.64708 -0.62877 -0.61913 -0.60689 -0.57608 -0.57153 -0.53697 -0.51606 -0.51239 -0.47715 -0.46545 -0.44511 -0.43448 -0.42607 -0.42301 -0.40550 -0.39048 -0.38308 -0.37736 -0.37352 -0.37138 -0.36357 -0.36241 -0.35736 -0.35564 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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 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 -18.74661 -14.00207 -9.97966 -9.94985 -9.94208 -9.93031 -9.92162 -9.92010 -9.91465 -9.91312 -9.91078 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13255 0.85913 0.97517 0.88367 1.31171 1.03831 1.01262 0.43482 0.26225 0.30448 1.15976 0.83030 0.88666 0.75705 1.04203 0.92867 0.95159 0.31625 -0.09102 0.27389 1.17423 0.81407 0.72285 0.66314 0.86657 0.93021 0.89643 0.07165 0.18551 0.19012 1.17430 0.81424 0.72434 0.62435 0.83784 0.89147 0.92487 0.04800 0.15273 0.19590 1.17432 0.81378 0.74560 0.49626 0.88840 0.90037 0.82441 -0.04925 -0.06117 0.18832 1.17466 0.81363 0.78666 0.44518 0.91085 0.79354 0.73731 0.08493 0.06879 0.13306 1.17425 0.81416 0.72220 0.68560 0.88787 0.88880 0.90094 0.12227 0.13162 0.17401 1.17443 0.81383 0.75635 0.41459 0.89470 0.89783 0.77233 -0.15257 -0.07025 0.15058 1.17442 0.81386 0.75553 0.41270 0.89591 0.89619 0.77703 -0.03781 -0.16758 0.14751 1.17443 0.81401 0.75963 0.37865 0.89207 0.90736 0.77041 -0.12317 -0.19303 0.13302 1.17437 0.81395 0.74812 0.57188 0.90805 0.90827 0.80554 0.23091 0.19082 0.26623 1.17436 0.81396 0.74730 0.57392 0.90113 0.91758 0.80390 0.14916 0.25366 0.26433 1.17448 0.81400 0.77166 0.36945 0.85008 0.86969 0.81482 0.10488 -0.08562 0.12075 1.17418 0.81427 0.72192 0.73886 0.93028 0.87485 0.92935 0.24381 0.17016 0.23409 1.17418 0.81426 0.72053 0.75251 0.90063 0.91864 0.91463 0.19491 0.24338 0.21886 1.17419 0.81432 0.72346 0.73044 0.89260 0.91436 0.92444 0.18425 0.22193 0.23629 1.17439 0.81408 0.75450 0.52872 0.86166 0.93180 0.82188 0.13023 0.18468 0.14437 1.17445 0.81415 0.76125 0.50378 0.86945 0.91005 0.81412 0.17707 -0.03759 0.18782 1.17444 0.81416 0.77017 0.49172 0.86137 0.91419 0.80311 0.17681 0.15549 0.19218 1.17440 0.81418 0.75564 0.51310 0.86208 0.92355 0.82727 0.07551 0.06157 0.17855 0.50348 0.18691 0.50612 0.25397 0.51396 0.26234 0.51048 0.25828 0.50977 0.27315 0.51431 0.27446 0.51686 0.24515 0.51677 0.24775 0.51307 0.26438 0.50536 0.22795 0.50878 0.27014 0.51170 0.26015 0.50969 0.25428 0.50780 0.24408 0.50672 0.25726 0.51035 0.26588 0.51021 0.26514 0.51463 0.24512 0.51494 0.24661 0.51663 0.24834 0.51348 0.25397 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.214697 -0.055189 -0.514775 -0.388042 0.078966 0.051377 -0.501716 0.348191 0.332244 0.486604 -0.618140 -0.599289 0.195809 -0.831755 -0.852515 -0.816291 -0.346309 -0.174550 -0.353643 -0.185850 0.309613 0.239910 0.223701 0.231245 0.217078 0.211229 0.237988 0.235481 0.222550 0.266691 0.221078 0.228145 0.236030 0.248119 0.236024 0.223762 0.224641 0.240249 0.238456 0.235029 0.232552 0.00000 -7.82059000e-01 -7.63617929e-01 -2.12417967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9878 -1.9409 -0.5399 2.8302 -95.9386 -114.8405 -121.7564 -4.2527 -10.6784 -10.2240 14.9066 -3.9953 -10.9113 -4.2527 -10.6784 -10.2240 -31.7419 -24.2215 -26.3018 -12.1383 -1.1792 24.4631 -13.9207 0.7561 -11.8190 4.6999 -7653.0352 -1795.4068 -549.9837 -43.9742 -32.2835 22.3566 98.8568 335.7447 145.2156 -1566.3355 -1469.8585 -404.2304 -30.2771 77.0285 16.2796 0 -827.3755776 7.513E-9 7.662E-6 11.0826701,-2.9704186,-8.1122515,-3.1617715,-7.9390947,-7.6012672 C01 [X(C18H21N1O1)] -0.782059 -0.7636179 -0.212418 @ -0.000009253 0.000012954 -0.000003509 0.000004551 -0.000004507 0.000006145 -0.000004579 0.000001411 0.000022058 0.000024268 -0.000007352 0.000001784 -0.000022825 0.000034744 -0.000000188 0.000027179 -0.000021047 -0.000011349 -0.000023152 -0.000017963 -0.000007536 0.000003158 -0.000001185 -0.000000232 0.000013278 -0.000015924 -0.000000254 -0.000002002 0.000004767 0.000001037 0.000003126 0.000001341 0.000001652 -0.000009287 0.000001555 -0.000000299 0.000007049 0.000005967 0.000005157 -0.000000480 -0.000009055 0.000002841 -0.000002070 -0.000005971 -0.000008110 -0.000002758 0.000004041 0.000000920 -0.000005327 -0.000004557 -0.000001721 0.000000022 -0.000002245 -0.000000736 -0.000004316 -0.000000233 -0.000000416 0.000003354 -0.000001229 0.000000559 -0.000002758 0.000004707 -0.000008888 -0.000000898 -0.000000458 -0.000005492 -0.000003982 -0.000001047 -0.000000625 -0.000006477 -0.000001493 -0.000002485 -0.000000468 0.000003431 -0.000003226 0.000002225 -0.000001109 0.000002477 -0.000001602 0.000001503 0.000001849 0.000003312 0.000005516 0.000000563 -0.000002609 0.000004501 0.000001236 -0.000005244 0.000001956 -0.000003617 -0.000000178 0.000000328 -0.000003372 0.000000098 0.000001993 -0.000000240 0.000003769 0.000004316 0.000002640 0.000002303 0.000000433 0.000008881 0.000004257 0.000008210 -0.000003488 0.000003575 0.000004471 0.000006776 -0.000001707 -0.000000976 -0.000002392 -0.000000039 -0.000005383 -0.000002874 0.000001580 -0.000003174 0.000000570 0.000001007 -0.000002389 0.000002072 0.000003901 -0.000000851 0.000001832 246.19869999999986 AuxInfo=1/0/N:16,14,15,18,20,4,17,7,3,19,11,12,10,8,9,13,6,5,2,1/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:41O1N2CCC3C3CC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s4;s5;s5;;s8s10;s9s10;s2s7;s8;s9;s10;s13;s17;s2;s18s19;s3;s3;s4;s4;s7;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000265196 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:16,14,15,18,20,4,17,7,3,19,11,12,10,8,9,13,6,5,2,1/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:41O1N2CCC3C3CC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s4;s5;s5;;s8s10;s9s10;s2s7;s8;s9;s10;s13;s17;s2;s18s19;s3;s3;s4;s4;s7;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26959.inp" -scrdir="/scratch/" chk=000265196-Freq.chk nprocshared=4 mem=3GB #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 000265196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000235 0.000049 0.121892 0.027030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.2843977444 242 564 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:16,14,15,18,20,4,17,7,3,19,11,12,10,8,9,13,6,5,2,1/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:41O1N2CCC3C3CC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s4;s5;s5;;s8s10;s9s10;s2s7;s8;s9;s10;s13;s17;s2;s18s19;s3;s3;s4;s4;s7;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.212090 0.000000 2.438641 3.203594 0.000000 2.836599 3.212542 1.540552 0.000000 2.422782 5.233301 2.602323 3.965795 0.000000 1.265571 4.458256 1.526192 2.574703 1.516437 0.000000 4.370382 2.471294 2.576912 1.558474 5.175783 3.947311 0.000000 3.074936 6.528089 3.656011 4.907593 1.430373 2.529195 6.184801 0.000000 3.529116 5.083830 3.269279 4.716093 1.426870 2.569881 5.682596 2.476407 0.000000 5.130894 7.386019 5.262226 6.737258 2.856193 4.372157 7.780528 2.474502 2.476739 0.000000 4.423200 7.465598 4.854904 6.214984 2.450281 3.826559 7.398238 1.414132 2.832008 1.415947 0.000000 4.739794 6.278957 4.583943 6.073904 2.447713 3.853619 7.001687 2.828517 1.416425 1.414151 2.425962 0.000000 5.002588 1.375064 3.221426 2.569394 5.612873 4.514774 1.518536 6.832446 5.773821 8.084419 7.946910 7.084829 0.000000 3.043115 7.177654 4.025723 4.924327 2.576917 2.944981 6.296474 1.521127 3.881448 3.854147 2.535383 4.349179 7.212962 0.000000 3.957298 4.112585 3.299065 4.554731 2.588933 3.044157 5.258493 3.892292 1.523444 3.848857 4.354171 2.527064 4.961354 5.165048 0.000000 6.618412 8.702734 6.746433 8.237846 4.374838 5.890763 9.232049 3.864943 3.866936 1.518768 2.554682 2.552925 9.491587 5.086378 5.075453 0.000000 5.833215 2.437792 4.442989 3.545257 6.755694 5.570693 2.563343 8.005377 6.893709 9.283769 9.157320 8.229753 1.420504 8.333502 5.946397 10.698414 0.000000 6.741511 2.836065 5.397871 4.744060 7.466391 6.430737 3.851868 8.808191 7.359049 9.805190 9.859992 8.622835 2.449010 9.310331 6.185404 11.149476 1.412031 0.000000 6.165842 1.365086 4.380467 4.441491 6.086107 5.449412 3.727857 7.454051 5.671027 8.008327 8.281861 6.765377 2.352784 8.249579 4.427618 9.233756 2.762490 2.424239 0.000000 6.897394 2.447961 5.378248 5.121816 7.171893 6.383702 4.317080 8.563168 6.809951 9.217419 9.461479 7.950221 2.799072 9.278150 5.500999 10.463521 2.433831 1.413723 1.412766 0.000000 3.175675 2.392131 1.106496 2.178843 2.879898 2.171863 2.709591 4.145136 3.033592 5.269118 5.158616 4.343401 2.821666 4.822709 2.621541 6.694705 4.079427 4.808150 3.440281 4.552005 0.000000 3.145020 3.660139 1.111185 2.196861 2.785775 2.138624 2.917555 3.544595 3.503314 5.118725 4.640281 4.621076 3.770702 3.844585 3.803070 6.538483 5.106505 6.104636 4.907035 6.026757 1.749255 0.000000 2.924188 4.237258 2.177696 1.106358 4.290732 2.903722 2.186141 4.948685 5.285571 7.038652 6.309242 6.577441 3.493128 4.629036 5.383231 8.532538 4.366977 5.661440 5.504192 6.153786 3.083164 2.482237 0.000000 2.614702 3.490071 2.175163 1.105920 4.203239 2.729487 2.199227 5.221038 4.898005 7.036961 6.550272 6.303151 2.750848 5.253353 4.592029 8.550160 3.364474 4.466381 4.505383 4.960133 2.629879 3.097246 1.765225 0.000000 4.854966 2.659938 2.725591 2.186505 5.241648 4.217150 1.106749 6.148665 5.718444 7.635760 7.267550 6.927321 2.148482 6.286403 5.415950 9.027424 3.349073 4.521879 3.978019 4.781295 2.830920 2.635670 2.604335 3.099345 0.000000 4.953557 3.363962 3.505216 2.184700 6.078867 4.749334 1.105701 7.000995 6.695267 8.754663 8.273582 8.030439 2.149774 6.924118 6.301233 10.222735 2.647898 4.047930 4.488899 4.812286 3.776429 3.811480 2.407002 2.607119 1.784979 0.000000 5.158289 8.460932 5.730257 7.016827 3.441230 4.695233 8.226749 2.167711 3.929457 2.174614 1.097463 3.422356 8.886278 2.714703 5.451569 2.756429 10.109004 10.870704 9.326527 10.512610 6.134931 5.421016 6.975555 7.382663 8.053357 9.046824 0.000000 5.635725 6.522851 5.321240 6.796099 3.438410 4.735085 7.587382 3.926171 2.169107 2.172607 3.422488 1.097817 7.476901 5.446703 2.696839 2.753179 8.570715 8.797576 6.805438 7.974387 4.884350 5.398680 7.408114 6.988997 7.506664 8.651936 4.331576 0.000000 4.125513 8.178162 5.049561 5.954080 3.482381 4.030799 7.280016 2.172209 4.647502 4.032124 2.617033 4.835587 8.243476 1.103253 6.039530 5.011170 9.393511 10.382871 9.256956 10.326018 5.826137 4.737531 5.584741 6.328823 7.185717 7.884257 2.328613 5.911676 0.000000 2.637365 7.413137 4.265967 4.944880 2.937788 2.999484 6.433202 2.175067 4.260404 4.470959 3.231578 4.852031 7.321812 1.103979 5.409984 5.712556 8.307680 9.281849 8.447870 9.352409 5.103022 4.339346 4.614854 5.056503 6.603523 6.974055 3.427518 5.925048 1.792657 0.000000 3.007682 6.714334 3.544209 4.282143 2.869836 2.825096 5.567469 2.191065 4.235565 4.552063 3.317206 4.890074 6.637175 1.106385 5.365797 5.835086 7.784032 8.861151 7.891854 8.915997 4.469236 3.200464 3.841412 4.772443 5.480652 6.124777 3.548363 5.972334 1.786704 1.770736 0.000000 4.898237 4.827746 4.398658 5.613879 3.457962 4.080113 6.247513 4.618816 2.169010 4.026125 4.817596 2.625132 5.787145 5.989837 1.103801 5.008240 6.665670 6.703948 4.868576 5.864885 3.666797 4.881560 6.468640 5.577311 6.409949 7.288987 5.891203 2.357622 6.788575 6.215734 6.308510 0.000000 3.423997 3.868672 3.090892 4.073200 2.804968 2.772851 4.860877 4.188377 2.194324 4.600448 4.893046 3.382723 4.501435 5.260424 1.104195 5.902321 5.320985 5.566549 4.171990 5.046270 2.489121 3.877377 4.946689 3.872516 5.238661 5.823044 5.972026 3.650998 6.234997 5.297778 5.426339 1.782297 0.000000 4.415682 3.313589 3.091150 4.319500 3.093564 3.349975 4.725113 4.395973 2.191723 4.407788 4.893352 3.124804 4.340375 5.600189 1.106987 5.599244 5.420220 5.646883 3.646816 4.870092 2.175824 3.450981 5.216202 4.536288 4.742243 5.812042 5.972100 3.222240 6.475729 5.968014 5.606885 1.780026 1.780646 0.000000 6.935083 9.361018 7.375017 8.822377 4.873210 6.362347 9.903957 4.350173 4.364474 2.177175 3.078080 3.085630 10.120769 5.505462 5.509228 1.107663 11.257509 11.664897 9.831039 10.990571 7.334177 7.290718 9.120812 9.017113 9.796228 10.879110 3.180204 3.187433 5.404486 5.959499 6.382883 5.322597 6.229954 6.187601 0.000000 7.237493 8.662709 7.072143 8.600175 4.893273 6.389918 9.452645 4.626799 4.116545 2.181133 3.430499 2.719398 9.581525 5.947807 5.092447 1.104341 10.789873 11.135671 9.076880 10.329341 6.860174 6.848135 8.996030 8.942129 9.196486 10.489706 3.755313 2.511610 5.951798 6.614346 6.597883 4.869067 6.033469 5.494488 1.781116 0.000000 7.091213 9.326585 7.201357 8.672060 4.894394 6.378282 9.668692 4.121418 4.623662 2.181009 2.725538 3.424884 10.064236 5.116419 5.933095 1.104366 11.325209 11.866668 9.956854 11.226744 7.261183 6.852178 8.851075 9.072222 9.381866 10.624338 2.520825 3.748231 4.820509 5.842714 5.830367 5.979178 6.755957 6.372196 1.780570 1.787944 0.000000 6.028849 3.419112 4.887855 3.702330 7.272823 5.954711 2.774273 8.438422 7.583738 9.933613 9.674827 8.960023 2.180617 8.583819 6.754037 11.389532 1.095097 2.184472 3.857117 3.434599 4.747203 5.543929 4.305202 3.433586 3.656479 2.417544 10.575166 9.386564 9.635874 8.473519 7.975459 7.529518 6.057421 6.306763 11.931331 11.560156 11.975606 0.000000 7.536493 3.931458 6.381115 5.611866 8.426525 7.344767 4.742135 9.766770 8.331360 10.794871 10.842099 9.600744 3.446337 10.224808 7.129716 12.141091 2.182129 1.095404 3.427312 2.185407 5.842931 7.125537 6.462636 5.218496 5.467169 4.755280 11.851960 9.757061 11.308817 10.123440 9.783123 7.592179 6.441975 6.655009 12.614275 12.134955 12.881673 2.526314 0.000000 6.592442 2.089587 4.781090 5.148220 6.117505 5.746004 4.560842 7.473529 5.470543 7.685378 8.133258 6.392343 3.324385 8.432248 4.164878 8.792187 3.858545 3.429150 1.096722 2.186377 3.726433 5.205426 6.213883 5.278572 4.646526 5.419543 9.190966 6.276991 9.390700 8.714122 8.157936 4.417730 4.138039 3.304988 9.399459 8.517620 9.545138 4.952727 4.352464 0.000000 7.781943 3.426185 6.345839 6.175556 7.948025 7.265752 5.410238 9.361056 7.439685 9.814027 10.177736 8.487880 3.892770 10.166248 6.033522 10.982946 3.438762 2.193731 2.181453 1.094452 5.456298 6.998993 7.221848 5.963430 5.844832 5.894325 11.250009 8.384320 11.208692 10.234384 9.866177 6.216040 5.615797 5.435881 11.468821 10.771088 11.799187 4.360324 2.543206 2.526378 0.000000 C18H21NO 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 0 246.19869999999986 AuxInfo=1/0/N:16,14,15,18,20,4,17,7,3,19,11,12,10,8,9,13,6,5,2,1/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:41O1N2CCC3C3CC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s4;s5;s5;;s8s10;s9s10;s2s7;s8;s9;s10;s13;s17;s2;s18s19;s3;s3;s4;s4;s7;s7;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6732425 0.1576162 0.1349956 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= 13203 NPrTT= 66913 LenC2= 11442 LenP2D= 36169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.998346263358 -827.056533125818 -0.058186862460 -827.240228173818 -0.183695048001 -826.440028467455 0.800199706363 -827.301080483753 -0.861052016298 -827.372529129764 -0.071448646010 -827.375026096725 -0.002496966961 -827.375390688834 -0.000364592110 -827.375463324555 -0.000072635720 -827.375466475415 -0.000003150861 -827.375504930681 -0.000038455266 -827.375510232200 -0.000005301519 -827.375506858192 0.000003374009 -827.375510888404 -0.000004030212 -827.375511014508 -0.000000126104 -827.375511016175 -0.000000001667 -827.375511016306 -0.000000000131 -827.375511016300 0.000000000006 -827.375511016 18 8.230734958464e+02 -4.794045735147e+03 1.708312330540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.18D+02 7.68D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.05D+02 1.71D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.20D-01 4.83D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.03D-04 8.14D-04. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.16D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.02D-13 5.25D-08. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.13D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 569 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.821 -3.634 221.291 -27.024 -1.478 125.079 403.694 -9.637 438.999 -71.844 12.667 235.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4676.800S Mon Mar 5 13:56:07 2018 -18.74660 -14.00205 -9.97966 -9.94985 -9.94207 -9.93030 -9.92161 -9.92010 -9.91465 -9.91312 -9.91077 -9.90301 -9.90057 -9.89344 -9.89294 -9.89247 -9.89082 -9.88950 -9.88787 -9.88108 -0.94009 -0.86873 -0.77949 -0.73643 -0.73131 -0.71098 -0.70377 -0.69215 -0.64707 -0.62877 -0.61913 -0.60689 -0.57607 -0.57153 -0.53697 -0.51606 -0.51239 -0.47715 -0.46545 -0.44510 -0.43448 -0.42606 -0.42300 -0.40550 -0.39047 -0.38307 -0.37736 -0.37351 -0.37137 -0.36356 -0.36240 -0.35736 -0.35564 -0.35337 -0.34905 -0.34532 -0.33942 -0.33413 -0.31779 -0.31563 -0.30621 -0.30115 -0.29008 -0.28778 -0.28661 -0.28401 -0.26239 -0.23688 -0.20872 -0.20813 -0.20519 -0.18884 -0.07073 -0.06478 -0.05307 -0.02748 -0.01818 0.07120 0.08012 0.09060 0.09296 0.09343 0.10123 0.10467 0.10884 0.11943 0.12373 0.12984 0.13591 0.13820 0.14598 0.14737 0.15070 0.15925 0.16004 0.16287 0.16613 0.17084 0.17127 0.17358 0.17910 0.18769 0.19445 0.19502 0.20465 0.20938 0.21696 0.23012 0.23450 0.23949 0.24481 0.24693 0.24884 0.25045 0.26224 0.26545 0.26753 0.27302 0.28023 0.28353 0.29475 0.29551 0.31193 0.31995 0.32223 0.32678 0.32961 0.33783 0.34054 0.34842 0.35066 0.35526 0.35820 0.37347 0.37713 0.38129 0.38373 0.39123 0.39875 0.40344 0.40940 0.41242 0.41560 0.42183 0.42748 0.43164 0.44270 0.44514 0.45059 0.45980 0.47356 0.47792 0.49669 0.49954 0.50108 0.50867 0.52078 0.52512 0.54376 0.55227 0.56386 0.57542 0.57794 0.58558 0.59930 0.61192 0.62169 0.63085 0.65086 0.65786 0.67334 0.68182 0.70241 0.72525 0.74040 0.76229 0.78205 0.79351 0.83187 0.84849 0.85285 0.86433 0.88427 0.89489 0.90121 0.90897 0.92679 0.94016 0.94797 0.95608 0.99811 1.00798 1.01439 1.01471 1.02611 1.04724 1.07057 1.08322 1.09348 1.09993 1.11871 1.12350 1.12852 1.13329 1.15054 1.16420 1.17112 1.20525 1.22291 1.22894 1.24424 1.26254 1.29054 1.31208 1.33664 1.34318 1.38775 1.42275 1.42521 1.44962 1.53194 1.71167 22.31917 22.34778 22.47860 22.53054 22.54106 22.58903 22.60318 22.61835 22.62707 22.64392 22.65311 22.65693 22.67293 22.69327 22.71685 22.72397 22.72882 22.82705 31.53809 41.56352 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.214675 -0.055405 -0.514758 -0.388012 0.079270 0.051281 -0.501600 0.348268 0.331936 0.486525 -0.618107 -0.599253 0.195932 -0.831761 -0.852508 -0.816274 -0.346341 -0.174533 -0.353474 -0.185903 0.309576 0.239900 0.223665 0.231199 0.217046 0.211224 0.237991 0.235486 0.222558 0.266689 0.221084 0.228150 0.236010 0.248118 0.236026 0.223765 0.224640 0.240251 0.238457 0.235030 0.232526 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 O N C C C C C C C C C C C C C C C C C C -0.214675 -0.055405 0.034718 0.066852 0.079270 0.051281 -0.073330 0.348268 0.331936 0.486525 -0.380116 -0.363767 0.195932 -0.121429 -0.140230 -0.131843 -0.106090 0.063924 -0.118444 0.046623 0.00000 -7.60859704e-01 -6.92328794e-01 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