Gaussian 09 GINC-KIMIK2025 CBGUSER 000058003 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:14,16,11,15,10,13,9,4,5,7,8,3,6,12,2,1/E:(8,9)(10,11)/CRV:14.3,16.1/rA:43O1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4s6;s5s6;s3;s9;s10;s1s2;s12;s11;s13;s15;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30904.inp" -scrdir="/scratch/" chk=000058003.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058003 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 16 14 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 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 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 1.0078250 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 12 6 12 31 4 5 9 17 7 18 19 8 20 21 7 8 22 23 24 25 26 10 27 28 11 29 30 14 32 33 13 15 34 35 36 37 38 16 39 40 41 42 43 1.2281 1.4452 1.3865 1.0159 1.5339 1.5337 1.5275 1.099 1.5295 1.0968 1.0944 1.5292 1.0966 1.0973 1.5312 1.5307 1.0974 1.0978 1.0968 1.0965 1.0976 1.5258 1.0973 1.0973 1.5286 1.0942 1.0966 1.5204 1.0962 1.0963 1.5182 1.5258 1.0965 1.0967 1.0947 1.0947 1.0946 1.5199 1.0965 1.0966 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 6 6 12 4 4 4 5 5 9 3 3 3 7 7 18 3 3 3 8 8 20 2 2 2 7 7 8 4 4 4 6 6 23 5 5 5 6 6 25 3 3 3 10 10 27 9 9 9 11 11 29 10 10 10 14 14 32 1 1 2 12 12 12 15 15 34 11 11 11 36 36 37 13 13 13 16 16 39 15 15 15 41 41 42 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 31 31 5 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 8 22 8 22 22 6 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 32 33 32 33 33 2 13 13 15 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 122.2284 118.6195 119.044 110.9366 110.6605 108.2361 110.6551 107.7859 108.4559 111.806 110.1973 111.2416 109.7902 106.7457 106.8878 111.6663 109.8697 110.0076 109.0147 109.481 106.6685 111.3068 110.9451 107.0831 111.6115 107.7902 107.8837 112.9024 108.5315 109.3681 108.7752 110.3056 106.7536 112.6172 109.2882 108.5593 110.6741 108.8422 106.6604 111.2488 110.2501 109.405 109.8145 109.2062 106.8068 111.0746 111.1984 109.8774 107.3989 109.6943 107.499 111.4929 109.9088 109.8807 109.2169 109.0116 107.2272 125.081 123.3329 111.5861 112.4551 108.2719 108.1136 109.9999 109.9553 107.9146 111.0216 111.0236 110.2546 108.3083 108.0657 108.0588 111.5294 109.921 109.9752 109.3323 109.1789 106.783 110.9959 111.0026 110.2685 108.3091 108.085 108.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 12 12 12 31 31 31 6 6 31 31 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 32 32 32 33 33 33 1 1 1 2 2 2 12 12 12 34 34 34 35 35 35 13 13 13 39 39 39 40 40 40 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 8 22 7 8 22 1 13 1 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 27 28 10 27 28 10 27 28 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 11 29 30 11 29 30 11 29 30 14 32 33 14 32 33 14 32 33 36 37 38 36 37 38 36 37 38 15 34 35 15 34 35 16 39 40 16 39 40 16 39 40 41 42 43 41 42 43 41 42 43 -147.6226 87.4464 -30.0453 36.1955 -88.7355 153.7728 0.007 179.9129 176.1733 -3.9208 54.5695 -67.8251 173.8096 177.793 55.3984 -62.9669 -63.4911 174.1142 55.7489 -55.0905 -176.1777 66.682 -178.3171 60.5957 -56.5446 63.2432 -57.844 -174.9843 61.5629 -60.5183 -177.6933 -175.0509 62.868 -54.3071 -57.0195 -179.1007 63.7243 -53.2554 67.4164 -176.4739 69.3716 -169.9566 -53.8468 -175.1182 -54.4464 61.6634 54.2285 177.6647 -66.3647 175.8114 -60.7524 55.2182 -67.8474 55.5888 171.5594 -73.1652 166.3021 49.5317 51.3917 -69.1411 174.0885 169.6867 49.154 -67.6165 72.9242 -49.7375 -166.6451 -51.8348 -174.4965 68.5959 -170.0738 67.2645 -49.6431 178.6978 -61.7529 57.1396 -58.9689 60.5804 179.4729 57.8372 177.3865 -63.721 -178.624 60.1216 -57.6477 59.5828 -61.6716 -179.4409 -56.9588 -178.2132 64.0175 60.1952 -60.3506 179.9259 -178.1486 61.3057 -58.4178 -61.2872 178.1671 58.4436 -0.0879 121.6604 -121.6712 -179.9957 -58.2474 58.421 -178.648 59.9192 -57.372 60.5917 -60.8411 -178.1323 -58.1199 -179.5527 63.156 -60.1818 60.3336 -179.9292 61.5923 -177.8924 -58.1552 178.0803 -61.4043 58.3329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 11325 NPrTT= 55695 LenC2= 9762 LenP2D= 30863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.21D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00197 0.00227 0.00322 0.00413 0.00431 0.00474 0.00502 0.00549 0.00553 0.00633 0.00777 0.01852 0.02031 0.02118 0.03486 0.03506 0.03556 0.03574 0.03624 0.03733 0.03739 0.03870 0.04293 0.04454 0.04656 0.04693 0.04793 0.04840 0.04873 0.04885 0.04920 0.04955 0.05392 0.05480 0.05545 0.05558 0.05604 0.05629 0.05646 0.05747 0.06105 0.07240 0.08083 0.08266 0.08287 0.08311 0.08418 0.08426 0.08453 0.08492 0.08737 0.09269 0.09528 0.12112 0.12225 0.12233 0.12305 0.12509 0.12821 0.13562 0.15186 0.15679 0.15903 0.15926 0.15999 0.16019 0.16084 0.16217 0.16258 0.18345 0.20052 0.20989 0.21832 0.21908 0.22183 0.22709 0.24170 0.26329 0.27116 0.27786 0.28112 0.28317 0.29041 0.29510 0.29582 0.29722 0.29993 0.30129 0.30435 0.30978 0.32044 0.33195 0.33658 0.33829 0.33894 0.33948 0.33979 0.33985 0.34021 0.34031 0.34043 0.34052 0.34062 0.34090 0.34095 0.34127 0.34203 0.34215 0.34264 0.34277 0.34287 0.34289 0.34311 0.34382 0.34468 0.34729 0.34994 0.35790 0.39177 0.45308 0.51523 0.75656 RFO step: Lambda=-3.69687583D-09. 1 2 0.00076266 0.00000063 0.00000051 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 R43 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 A83 A84 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 D118 D119 D120 D121 D122 D123 D124 2.40369 2.80119 2.61514 1.92984 2.93223 2.93186 2.92904 2.10483 2.92961 2.10321 2.09055 2.91956 2.09343 2.09867 2.92239 2.93457 2.09028 2.09338 2.09301 2.08783 2.09627 2.92148 2.10028 2.09881 2.92230 2.09541 2.09864 2.91751 2.09647 2.09628 2.89830 2.92591 2.09474 2.09533 2.09093 2.09107 2.08926 2.91487 2.09345 2.08858 2.09161 2.09132 2.08871 2.13261 2.07137 2.07911 1.91681 1.96487 1.87629 1.93908 1.87894 1.88447 1.95678 1.89386 1.92860 1.93154 1.90141 1.84872 1.96067 1.91440 1.90366 1.91504 1.90979 1.85738 1.92165 1.94833 1.84983 1.93049 1.92241 1.88922 1.97086 1.89553 1.93130 1.87913 1.91868 1.86436 1.95776 1.94078 1.91084 1.89935 1.88459 1.86750 2.00702 1.90323 1.89310 1.90860 1.89411 1.85143 1.97040 1.92403 1.90696 1.89784 1.90485 1.85619 1.97264 1.90483 1.90430 1.91215 1.91235 1.85376 2.12722 2.13208 2.02389 1.95043 1.94436 1.87799 1.92603 1.89441 1.86737 1.93699 1.93763 1.94649 1.87784 1.88117 1.88091 1.96251 1.90767 1.88304 1.91902 1.92935 1.85900 1.94606 1.93662 1.93888 1.87937 1.88001 1.88008 -2.72708 1.40491 -0.64835 0.42866 -1.72254 2.50739 0.00847 -3.13398 3.13586 -0.00659 0.94813 -1.19053 3.07286 3.11861 0.97994 -1.03985 -1.09138 3.05314 1.03334 -0.96521 -3.09996 1.15531 3.13262 0.99787 -1.03005 1.07265 -1.06210 -3.09002 1.13010 -1.02042 -3.02930 -2.99493 1.13774 -0.87114 -0.93831 -3.08883 1.18548 -0.94829 1.13461 -3.10742 1.16884 -3.03145 -0.99029 -3.08851 -1.00561 1.03555 0.97031 3.10180 -1.12147 3.10470 -1.04700 1.01292 -1.14671 0.98479 3.04470 -1.24466 2.94617 0.92141 0.91693 -1.17543 3.08300 3.00467 0.91232 -1.11244 1.22176 -0.93315 -2.95441 -0.92441 -3.07932 1.18261 -3.03201 1.09626 -0.92500 3.05709 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2.92231 2.09542 2.09864 2.91751 2.09647 2.09628 2.89833 2.92587 2.09476 2.09532 2.09094 2.09107 2.08927 2.91489 2.09346 2.08858 2.09161 2.09132 2.08871 2.13263 2.07134 2.07913 1.91679 1.96490 1.87630 1.93907 1.87893 1.88447 1.95675 1.89384 1.92860 1.93153 1.90143 1.84875 1.96067 1.91440 1.90363 1.91503 1.90979 1.85739 1.92160 1.94835 1.84991 1.93048 1.92240 1.88920 1.97083 1.89555 1.93131 1.87917 1.91865 1.86435 1.95776 1.94079 1.91085 1.89932 1.88457 1.86752 2.00704 1.90322 1.89309 1.90862 1.89409 1.85143 1.97040 1.92405 1.90695 1.89785 1.90485 1.85619 1.97265 1.90483 1.90431 1.91214 1.91235 1.85375 2.12722 2.13212 2.02384 1.95041 1.94429 1.87806 1.92601 1.89447 1.86736 1.93699 1.93764 1.94650 1.87784 1.88116 1.88091 1.96251 1.90768 1.88312 1.91900 1.92933 1.85896 1.94603 1.93663 1.93889 1.87938 1.88001 1.88008 -2.72729 1.40474 -0.64855 0.42823 -1.72293 2.50697 0.00823 -3.13430 3.13583 -0.00669 0.94818 -1.19044 3.07292 3.11865 0.98003 -1.03980 -1.09132 3.05324 1.03341 -0.96520 -3.09995 1.15532 3.13262 0.99787 -1.03005 1.07265 -1.06209 -3.09001 1.13017 -1.02037 -3.02924 -2.99487 1.13777 -0.87110 -0.93826 -3.08880 1.18551 -0.94839 1.13456 -3.10747 1.16870 -3.03154 -0.99038 -3.08860 -1.00565 1.03551 0.97027 3.10174 -1.12149 3.10467 -1.04705 1.01291 -1.14672 0.98475 3.04470 -1.24457 2.94623 0.92147 0.91700 -1.17539 3.08304 3.00471 0.91232 -1.11244 1.22170 -0.93321 -2.95447 -0.92441 -3.07932 1.18260 -3.03199 1.09629 -0.92497 3.05704 -1.09982 0.93403 -1.07848 1.04784 3.08169 0.93381 3.06013 -1.18921 3.13871 1.00637 -1.01225 0.99769 -1.13465 3.12992 -1.02028 3.13056 1.11195 1.04022 -1.04740 3.13794 -3.11473 1.08084 -1.01700 -1.08751 3.10806 1.01022 0.82589 2.98929 -1.25225 -2.31477 -0.15136 1.89028 -3.01345 1.13345 -0.88130 1.09609 -1.04019 -3.05495 -0.94507 -3.08134 1.18708 -1.04375 1.05115 -3.14099 1.08613 -3.10215 -1.01112 3.13367 -1.05461 1.03643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004911 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204876e-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 R43 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 12 6 12 31 4 5 9 17 7 18 19 8 20 21 7 8 22 23 24 25 26 10 27 28 11 29 30 14 32 33 13 15 34 35 36 37 38 16 39 40 41 42 43 1.272 1.4823 1.3839 1.0212 1.5517 1.5515 1.55 1.1138 1.5503 1.113 1.1063 1.545 1.1078 1.1106 1.5465 1.5529 1.1061 1.1078 1.1076 1.1048 1.1093 1.546 1.1114 1.1106 1.5464 1.1088 1.1106 1.5439 1.1094 1.1093 1.5337 1.5483 1.1085 1.1088 1.1065 1.1065 1.1056 1.5425 1.1078 1.1052 1.1068 1.1067 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 6 6 12 4 4 4 5 5 9 3 3 3 7 7 18 3 3 3 8 8 20 2 2 2 7 7 8 4 4 4 6 6 23 5 5 5 6 6 25 3 3 3 10 10 27 9 9 9 11 11 29 10 10 10 14 14 32 1 1 2 12 12 12 15 15 34 11 11 11 36 36 37 13 13 13 16 16 39 15 15 15 41 41 42 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 31 31 5 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 8 22 8 22 22 6 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 32 33 32 33 33 2 13 13 15 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 41 42 43 42 43 43 122.1898 118.681 119.1244 109.8249 112.5789 107.5038 111.1012 107.6552 107.972 112.115 108.5101 110.5005 110.6692 108.943 105.9238 112.3379 109.687 109.0714 109.7235 109.4228 106.4203 110.1025 111.6313 105.9876 110.609 110.1459 108.2444 112.9218 108.6058 110.6555 107.666 109.9323 106.8198 112.1713 111.1987 109.4828 108.8247 107.9792 106.9998 114.9937 109.047 108.4664 109.355 108.5243 106.0791 112.8957 110.2388 109.2605 108.7381 109.14 106.3517 113.0241 109.1388 109.1086 109.5579 109.5695 106.2126 121.8808 122.1591 115.9601 111.7514 111.4036 107.6009 110.3536 108.5415 106.9925 110.9814 111.018 111.5259 107.5922 107.7829 107.768 112.4438 109.3016 107.8902 109.952 110.5435 106.513 111.5009 110.9601 111.0895 107.68 107.7168 107.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 12 12 12 31 31 31 6 6 31 31 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 32 32 32 33 33 33 1 1 1 2 2 2 12 12 12 34 34 34 35 35 35 13 13 13 39 39 39 40 40 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 6 6 6 6 6 6 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 22 7 8 22 1 13 1 13 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 27 28 10 27 28 10 27 28 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 11 29 30 11 29 30 11 29 30 14 32 33 14 32 33 14 32 33 36 37 38 36 37 38 36 37 38 15 34 35 15 34 35 16 39 40 16 39 40 16 39 40 41 42 43 41 42 43 41 42 -156.25 80.4954 -37.1475 24.5604 -98.6942 143.6629 0.4855 -179.5639 179.6716 -0.3777 54.3239 -68.2124 176.0619 178.6829 56.1466 -59.5791 -62.5317 174.932 59.2063 -55.3026 -177.6147 66.1943 179.4858 57.1736 -59.0174 61.4581 -60.8541 -177.0451 64.7498 -58.4655 -173.5659 -171.5971 65.1876 -49.9128 -53.7614 -176.9767 67.9229 -54.3332 65.0082 -178.0423 66.9695 -173.6891 -56.7396 -176.9584 -57.617 59.3325 55.5944 177.72 -64.2555 177.8859 -59.9885 58.036 -65.7014 56.4242 174.4486 -71.314 168.8029 52.7929 52.536 -67.347 176.6429 172.1551 52.2721 -63.738 70.0019 -53.4656 -169.2751 -52.9645 -176.4321 67.7585 -173.7216 62.8108 -52.9987 175.1586 -63.0131 53.5178 -61.7904 60.0379 176.5688 53.5057 175.334 -68.1351 179.8324 57.6581 -58.0001 57.1623 -65.012 179.3298 -58.4588 179.3669 63.7087 59.6072 -60.0047 179.7983 -178.4535 61.9346 -58.2624 -62.3018 178.0863 57.8893 47.3953 171.3547 -71.6667 -132.5552 -8.5958 108.3828 -172.6428 64.9555 -50.4814 62.8096 -59.5921 -175.029 -54.1395 -176.5412 68.022 -59.8028 60.2267 -179.9667 62.2308 -177.7397 -57.9331 179.5509 -60.4196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:14,16,11,15,10,13,9,4,5,7,8,3,6,12,2,1/E:(8,9)(10,11)/CRV:14.3,16.1/rA:43O1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4s6;s5s6;s3;s9;s10;s1s2;s12;s11;s13;s15;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321186 0.000000 5.628843 3.712591 0.000000 5.264829 3.119295 1.533876 0.000000 4.666266 3.104988 1.533713 2.527119 0.000000 2.871303 1.445202 2.979635 2.550856 2.545983 0.000000 4.248402 2.457929 2.536759 1.529509 2.955160 1.531217 0.000000 3.488032 2.452193 2.534301 2.957248 1.529234 1.530704 2.532628 0.000000 6.880736 4.850923 1.527541 2.517849 2.517632 4.390815 3.884683 3.883083 0.000000 8.013732 5.886991 2.520053 3.001935 3.875622 5.327427 4.421285 5.053509 1.525758 0.000000 9.292515 7.134093 3.877305 4.408696 5.033479 6.723351 5.886160 6.366106 2.518302 1.528598 0.000000 1.228110 1.386497 4.999420 4.503604 4.145848 2.479552 3.708087 3.276065 6.121809 7.236881 8.447727 0.000000 2.421217 2.403360 5.891486 5.311017 5.076040 3.783473 4.785174 4.535839 6.766656 7.881322 8.931879 1.518199 0.000000 10.475539 8.278716 5.039727 5.344526 6.351331 7.794800 6.751711 7.571919 3.872269 2.520140 1.520366 9.633283 10.134789 0.000000 2.802266 3.755547 7.300204 6.785316 6.350114 5.005082 6.135218 5.662101 8.206012 9.370893 10.414715 2.530308 1.525770 11.643710 0.000000 4.310342 4.921050 8.308956 7.751743 7.412310 6.282238 7.281959 6.932098 9.031490 10.171503 11.075660 3.876592 2.517966 12.298879 1.519906 0.000000 6.069908 4.377167 1.099012 2.148407 2.142394 3.335561 2.786687 2.774923 2.145723 2.718866 4.133631 5.618591 6.679059 5.116543 8.034806 9.145291 0.000000 5.206911 2.901601 2.171985 1.096829 2.837791 2.874504 2.162969 3.402335 2.727910 3.319072 4.497958 4.248255 4.759417 5.505260 6.278580 7.080991 3.062436 0.000000 6.203741 4.083239 2.183287 1.094364 3.484263 3.462717 2.121692 3.931820 2.802796 2.684488 4.092080 5.457211 6.227136 4.750654 7.708674 8.633823 2.470600 1.760130 0.000000 5.351980 4.081207 2.167506 3.476935 1.096600 3.481376 3.943643 2.152633 2.763774 4.149175 5.140018 4.970419 5.895589 6.499281 7.063204 8.118954 2.457047 3.838082 4.319224 0.000000 4.537567 2.864801 2.169802 2.825641 1.097324 2.851995 3.379937 2.159150 2.733836 4.181948 5.160432 3.819784 4.459210 6.557758 5.754655 6.666075 3.057366 2.696823 3.841533 1.759818 0.000000 2.522670 2.055428 3.919431 3.469038 3.466843 1.097436 2.139120 2.139892 5.392422 6.254669 7.697510 2.575075 4.033172 8.703825 5.021785 6.417152 4.063657 3.875327 4.239507 4.269197 3.856387 0.000000 4.820753 3.379200 2.822533 2.147526 3.385062 2.152170 1.097795 2.836629 4.221048 4.571640 6.094919 4.508288 5.723132 6.831910 6.990020 8.218352 2.625919 3.053782 2.392815 4.195227 4.069240 2.383127 0.000000 4.376715 2.648014 3.479496 2.157558 3.941010 2.170996 1.096802 3.481971 4.669428 5.038114 6.448912 3.768990 4.675237 7.192163 6.001054 7.068788 3.788343 2.450357 2.453006 4.975576 4.185243 2.526071 1.761331 0.000000 3.029666 2.647818 3.477202 3.948248 2.156079 2.174983 3.485081 1.096514 4.668375 5.965852 7.184413 3.020282 4.240798 8.470136 5.157650 6.451497 3.771587 4.218500 4.969894 2.480776 2.454996 2.529697 3.840940 4.316592 0.000000 4.125599 3.376076 2.811119 3.375841 2.147520 2.152459 2.832791 1.097625 4.210359 5.214159 6.579717 4.140219 5.505554 7.684633 6.555256 7.893135 2.602620 4.078389 4.165159 2.434327 3.052946 2.388096 2.697062 3.838070 1.759898 0.000000 6.794228 4.685823 2.167456 2.767811 2.786813 4.561665 4.176536 4.191083 1.097334 2.160360 2.751689 5.899428 6.308168 4.171726 7.751632 8.425378 3.062537 2.522292 3.168669 3.155542 2.550244 5.636396 4.750450 4.821795 4.846528 4.756048 0.000000 7.328088 5.489563 2.156689 3.467071 2.705118 4.976510 4.684607 4.148409 1.097320 2.152580 2.733264 6.664954 7.344787 4.141100 8.711498 9.553354 2.494083 3.729607 3.808375 2.494132 2.990245 5.933861 4.919024 5.572621 4.794403 4.366579 1.761984 0.000000 7.886607 5.667711 2.796186 2.671351 4.234866 5.195040 4.083590 5.241874 2.175457 1.094211 2.129367 7.044326 7.622038 2.723513 9.139824 9.898215 3.098633 2.881489 2.073229 4.745198 4.457689 6.099787 4.306336 4.485985 6.208077 5.473937 2.516252 3.071812 0.000000 8.298415 6.301303 2.740546 3.344799 4.137805 5.507544 4.546624 5.153595 2.160636 1.096634 2.160801 7.649260 8.459955 2.739073 9.925454 10.839130 2.478622 3.948557 2.918040 4.294703 4.689091 6.316481 4.430252 5.233947 6.116217 5.079887 3.068261 2.509365 1.766784 0.000000 3.203924 1.015913 3.559502 2.839941 3.154368 2.127720 2.639729 2.987994 4.447560 5.440024 6.574858 2.078969 2.495003 7.719015 4.002113 4.912723 4.406237 2.286415 3.767883 4.179265 2.672172 2.942023 3.701334 2.726293 3.290931 3.972880 4.096303 5.178259 5.149476 6.006199 0.000000 9.245640 7.037535 4.185347 4.564168 5.193066 6.850236 6.091541 6.576618 2.762674 2.163233 1.096235 8.304059 8.605309 2.147185 10.077160 10.603017 4.687873 4.384582 4.352508 5.382841 5.086442 7.883931 6.480452 6.565829 7.321795 6.958659 2.541114 3.080951 2.469829 3.068438 6.356065 0.000000 9.613527 7.569547 4.158154 5.004965 5.118138 7.108104 6.433906 6.519216 2.742545 2.162891 1.096255 8.834536 9.362089 2.144570 10.801149 11.488641 4.320147 5.158952 4.833899 4.988773 5.287399 8.074533 6.591130 7.122266 7.253161 6.670333 3.070456 2.499003 3.045062 2.520607 7.076684 1.765031 0.000000 3.113535 2.638221 6.050980 5.217584 5.492803 4.022382 4.714031 5.030335 6.881336 7.834681 8.874854 2.133347 1.096521 9.973263 2.162117 2.770306 6.861802 4.573102 6.004871 6.421446 4.888322 4.294691 5.696172 4.371895 4.945593 5.979975 6.383814 7.590990 7.429725 8.451604 2.492998 8.507425 9.421425 0.000000 3.111856 2.637151 5.620879 5.218022 4.734773 4.021642 4.992816 4.498084 6.297187 7.492578 8.412305 2.131428 1.096699 9.686230 2.161685 2.750105 6.508214 4.557178 6.177102 5.476527 3.936827 4.505455 5.984768 5.029729 4.169948 5.552735 5.722930 6.804331 7.316734 8.156020 2.449678 8.008483 8.782648 1.773391 0.000000 10.727479 8.612013 5.184368 5.583372 6.539375 7.954540 6.875215 7.668309 4.186936 2.781830 2.168849 9.979249 10.621601 1.094687 12.124306 12.884483 5.025207 5.942316 4.930951 6.611588 6.914788 8.785311 6.780322 7.374081 8.602792 7.623804 4.726551 4.350478 3.098969 2.547802 8.160862 3.066035 2.500886 10.497879 10.235014 0.000000 10.399992 8.148303 5.208468 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3.414195 2.843052 2.174025 3.378512 2.158342 1.107767 2.818910 4.275925 4.746768 6.289896 4.580305 5.853278 7.104324 6.807812 8.194669 2.623434 3.103888 2.478077 4.210583 4.060282 2.444368 0.000000 4.488293 2.681601 3.534782 2.200334 3.978956 2.187716 1.107576 3.510374 4.773191 5.268862 6.728750 3.866564 4.839645 7.543132 5.675859 6.959603 3.820232 2.534051 2.520552 5.030019 4.211653 2.553181 1.778744 0.000000 2.818939 2.703295 3.535020 3.984915 2.200465 2.177018 3.497312 1.104834 4.752761 6.102266 7.318218 2.979382 4.282085 8.651332 5.441301 6.729925 3.817944 4.248233 5.027919 2.539417 2.513625 2.506278 3.818265 4.337600 0.000000 4.054028 3.439643 2.849978 3.393713 2.181897 2.169223 2.829178 1.109299 4.265782 5.322504 6.679993 4.170814 5.595311 7.836576 6.702820 8.089164 2.625056 4.099067 4.211292 2.503015 3.096579 2.430544 2.647450 3.836617 1.779846 0.000000 6.721479 4.736149 2.182216 2.806124 2.833645 4.640024 4.239374 4.259345 1.111420 2.182710 2.836696 5.869338 6.369519 4.265889 7.863349 8.683148 3.088752 2.544729 3.162594 3.177407 2.602710 5.730904 4.799072 4.916417 4.947049 4.823544 0.000000 7.174466 5.511669 2.174053 3.521344 2.700787 5.021607 4.740856 4.160774 1.110640 2.171313 2.757961 6.588443 7.351829 4.209906 8.853751 9.806811 2.536792 3.759658 3.864046 2.454117 2.993399 6.003809 4.961171 5.658398 4.825675 4.394077 1.775540 0.000000 8.046083 5.877399 2.899814 2.888041 4.353402 5.426875 4.323468 5.412915 2.192174 1.108844 2.173160 7.222810 7.882372 2.790304 9.217086 10.156632 3.181997 3.106568 2.270776 4.816527 4.574451 6.370697 4.531623 4.770128 6.393073 5.622783 2.524417 3.095943 0.000000 8.341930 6.436746 2.812798 3.492865 4.205135 5.655419 4.702948 5.246483 2.180839 1.110552 2.179657 7.740432 8.632788 2.807514 10.005085 11.074673 2.538345 4.095413 3.074530 4.327686 4.764839 6.506938 4.573329 5.420757 6.220563 5.156829 3.097558 2.552800 1.776581 0.000000 3.225816 1.021226 3.646935 2.832292 3.289309 2.166384 2.610511 3.123140 4.583155 5.635222 6.825358 2.081748 2.598316 7.997178 3.872282 4.958186 4.483499 2.260269 3.734276 4.331948 2.804805 2.941673 3.686659 2.660051 3.457986 4.083882 4.228216 5.296972 5.358995 6.166576 0.000000 9.303959 7.232095 4.278922 4.785773 5.271060 7.057430 6.327651 6.700224 2.799627 2.178789 1.109405 8.416257 8.818571 2.181991 10.281155 10.985017 4.764142 4.629779 4.561701 5.374017 5.182433 8.115893 6.690309 6.874196 7.456583 7.062459 2.604200 3.056837 2.531334 3.093638 6.624503 0.000000 9.575434 7.705732 4.230770 5.179734 5.164365 7.245806 6.599863 6.580371 2.801805 2.178322 1.109302 8.878206 9.509182 2.182065 11.006484 11.852555 4.368808 5.351191 5.012345 4.957836 5.367330 8.234104 6.724336 7.346056 7.324997 6.710026 3.174793 2.521609 3.088073 2.528803 7.304394 1.774412 0.000000 3.355851 2.558504 5.747004 5.029990 5.114044 4.039259 4.763736 4.875059 6.481744 7.601019 8.606171 2.195880 1.108489 9.819719 2.195442 2.850053 6.642459 4.279248 5.870805 5.995741 4.353892 4.462493 5.805907 4.590148 4.764145 5.903624 5.890443 7.091778 7.312299 8.255330 2.234166 8.200792 9.064268 0.000000 2.836006 3.101472 6.210056 5.889326 5.165159 4.426985 5.568555 4.816787 6.965484 8.298693 9.259412 2.147135 1.108802 10.615247 2.172234 2.753319 7.052148 5.282192 6.885645 5.807047 4.387650 4.734683 6.499906 5.666683 4.314147 5.845043 6.429392 7.328725 8.230586 8.899704 3.224789 8.883748 9.522609 1.782297 0.000000 10.863201 8.842126 5.331707 5.832137 6.674366 8.196144 7.138429 7.834272 4.282705 2.842822 2.197996 10.160803 10.891150 1.106473 12.280057 13.218321 5.156683 6.203661 5.190681 6.689833 7.062613 9.070716 7.030894 7.688288 8.776111 7.767433 4.830069 4.453021 3.149127 2.620208 8.416591 3.108411 2.549432 10.368446 11.126742 0.000000 10.626536 8.433410 5.373697 5.487260 6.760548 8.033016 6.890536 7.939238 4.283664 2.846515 2.198515 9.760409 10.292569 1.106547 11.633214 12.443875 5.501584 5.592911 4.759102 7.007977 6.924521 8.967096 7.003116 7.240693 8.889955 8.079421 4.475074 4.779940 2.606413 3.175904 7.833336 2.547492 3.108748 9.620498 10.583914 1.785731 0.000000 11.512733 9.424943 6.119852 6.608906 7.319934 9.025710 8.070239 8.656695 4.775643 3.540576 2.204198 10.689294 11.205484 1.105590 12.635711 13.400254 6.226283 6.699164 6.071183 7.313439 7.463015 10.002688 8.173685 8.578150 9.510647 8.779865 4.962025 4.883913 3.808623 3.821700 8.865035 2.531044 2.528825 10.584240 11.340216 1.787131 1.787020 0.000000 3.285544 3.700426 7.407007 6.512497 6.770134 4.869606 5.680211 5.996601 8.449417 9.489689 10.677679 2.833026 2.181390 11.801722 1.107806 2.184645 8.079750 6.030782 7.269056 7.672807 6.286504 4.704186 6.512710 5.232028 5.779671 6.801894 8.050031 9.092481 9.117431 9.970998 3.876290 10.402554 11.169906 2.522596 3.087427 12.228436 11.530611 12.663539 0.000000 2.618758 3.998136 7.676581 7.104175 6.714306 5.075747 6.258342 5.833025 8.747648 9.977046 11.142460 2.694748 2.161069 12.400836 1.105229 2.190270 8.311734 6.705632 8.019123 7.433246 6.234799 4.826444 7.014773 6.092411 5.300838 6.623727 8.390521 9.199764 9.792163 10.418094 4.449544 10.894263 11.474424 3.087499 2.530478 12.796249 12.278458 13.237908 1.773354 0.000000 5.036829 5.077681 8.420168 7.632066 7.747229 6.517117 7.259294 7.402432 9.095080 10.172219 11.088098 4.296344 2.841446 12.258732 2.203593 1.106832 9.310254 6.840814 8.386655 8.568381 6.948408 6.688860 8.261591 6.887182 7.121027 8.393838 8.413478 9.692409 9.810046 10.875747 4.859506 10.569017 11.577433 2.675295 3.104403 12.880444 11.978713 12.964900 2.560605 3.117698 0.000000 4.628234 5.310371 8.676524 8.160596 7.714935 6.682244 7.732559 7.281328 9.394802 10.650972 11.561330 4.212865 2.836444 12.861660 2.196652 1.106681 9.528506 7.462916 9.062842 8.370731 6.920649 6.779997 8.673514 7.573103 6.746557 8.258989 8.763985 9.814802 10.462841 11.307839 5.344599 11.079937 11.896086 3.231681 2.564697 13.444375 12.725417 13.552804 3.109440 2.548415 1.787129 0.000000 5.060329 5.812374 9.437318 8.682514 8.628296 7.116561 8.039321 8.002495 10.297758 11.435961 12.461786 4.739513 3.531362 13.660710 2.197242 1.105296 10.217564 8.042596 9.484668 9.406999 7.950213 7.021832 8.927371 7.661069 7.572889 8.893513 9.730777 10.844655 11.112422 12.036746 5.879324 12.030930 12.902809 3.856025 3.776711 14.201843 13.412263 14.421825 2.526207 2.543105 1.786430 1.786350 0.000000 1.0562568 0.1585906 0.1490777 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= 205 205 205 205 205 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11325 NPrTT= 55695 LenC2= 9684 LenP2D= 30561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.43D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 205 205 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -678.257672770366 -678.319800155651 -0.062127385285 -678.621210374605 -0.301410218955 -677.509119062632 1.112091311973 -678.629218556613 -1.120099493980 -678.753033801310 -0.123815244697 -678.754075332415 -0.001041531105 -678.754413861609 -0.000338529194 -678.754427747880 -0.000013886272 -678.754882148214 -0.000454400334 -678.754882473768 -0.000000325554 -678.754882480954 -0.000000007185 -678.754882797716 -0.000000316762 -678.754882817967 -0.000000020251 -678.754882818491 -0.000000000525 -678.754882818587 -0.000000000096 -678.754882818602 -0.000000000015 -678.754882819 17 6.761219534594e+02 -3.842836572375e+03 1.355523073235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 939524096 MDV= 674738990 LenX= 674738990 LenY= 674692753 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19625792e+00 -8.96894425e-01 2.53603903e-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 8 7 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 1 1 0.020908389 0.049081622 -0.009051725 0.007851804 -0.002265907 0.001500577 0.003689424 -0.008941642 -0.004325527 0.002907778 0.008124821 0.003081154 0.001007707 0.003327254 0.002713567 -0.002131730 0.013749306 0.002773590 -0.000245253 -0.000127831 0.000935488 -0.003980521 0.003754738 -0.007541460 -0.002396748 0.007237322 0.005748847 -0.004038265 -0.010744982 -0.008780811 -0.003047966 0.004070870 0.002827128 -0.025358561 -0.045624363 0.009485351 0.006428181 0.002165321 -0.001439263 -0.005723432 -0.003999729 -0.000483274 0.000586178 -0.000578662 -0.000309867 0.003536877 -0.002245081 -0.000315626 -0.003586213 0.007695095 0.001121820 0.001070394 -0.009880834 -0.001647376 -0.006453818 -0.002628373 0.003161726 -0.003202880 0.000709201 -0.006423645 0.002183217 -0.008166408 -0.000862583 0.006241566 0.003039792 0.000466724 -0.001728892 0.006313433 0.000087283 0.004684342 -0.000263131 0.005763921 0.007045088 0.001442659 -0.000831292 -0.002313272 0.007517269 0.000549640 0.003937327 -0.006898189 -0.000369053 -0.002680142 0.001127664 -0.007269041 0.003144097 -0.000384664 0.007300142 -0.002924124 0.007317366 0.001035721 -0.000336635 -0.004208503 0.001223274 0.004275644 -0.006596255 -0.001701716 -0.000778460 0.001026515 -0.008138929 -0.001115273 -0.005614014 0.005997454 -0.002933678 -0.007005344 -0.003943465 -0.003487518 0.006320287 0.001116876 0.000934401 -0.001399275 0.007337299 -0.007053908 -0.004236293 -0.000054197 0.001168785 0.005391550 0.002783411 -0.000380279 0.004941347 -0.003935322 -0.000291018 -0.004921118 0.006373094 -0.002526972 -0.005769063 -0.004736683 0.007114359 -0.001853772 -0.001223232 0.049081622 0.008054063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -678.767748348369 -678.767780670265 -0.000032321896 -678.768272135213 -0.000491464948 -678.768271957919 0.000000177294 -678.768272387595 -0.000000429676 -678.768273069810 -0.000000682215 -678.768273135013 -0.000000065203 -678.768273135602 -0.000000000588 -678.768273135749 -0.000000000147 -678.768273135784 -0.000000000035 -678.768273136 10 6.750737915848e+02 -3.809975230251e+03 1.339748512411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 939524096 MDV= 674738990 LenX= 674738990 LenY= 674692753 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717780 -14.016584 -9.987082 -9.931964 -9.900492 -9.898335 -9.898144 -9.895923 -9.889643 -9.889050 -9.887834 -9.887698 -9.886815 -9.885279 -9.880746 -9.880329 -0.930843 -0.835283 -0.753065 -0.718808 -0.709046 -0.682057 -0.669743 -0.639809 -0.622857 -0.573811 -0.552263 -0.544097 -0.523758 -0.516448 -0.509847 -0.493037 -0.442531 -0.422762 -0.420403 -0.413944 -0.400059 -0.392364 -0.388366 -0.377058 -0.371524 -0.363565 -0.357565 -0.347166 -0.338951 -0.336079 -0.330323 -0.328307 -0.318284 -0.311391 -0.304684 -0.299608 -0.295555 -0.291780 -0.287589 -0.284297 -0.278849 -0.275830 -0.272766 -0.258381 -0.250892 -0.205805 -0.188605 -0.011170 0.048281 0.079607 0.086358 0.092829 0.093617 0.103703 0.107131 0.109866 0.115106 0.117942 0.127967 0.133732 0.137004 0.138720 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2.763953 2.881458 3.382401 3.185372 5.158585 57.409953 57.420030 57.417507 57.408254 57.413514 57.411865 57.403888 57.394040 57.374613 57.380941 57.368297 57.389364 57.383407 57.382302 80.073774 105.844242 6.750737915848D+02 PT7928.900S 2017-05-23T05:36:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N 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 H H -0.236423 -0.398596 0.074336 -0.511549 -0.513884 -0.045135 -0.488343 -0.450855 -0.474788 -0.370833 -0.375557 0.223450 -0.551717 -0.704825 -0.348341 -0.690840 0.216291 0.190309 0.227843 0.211537 0.207933 0.261899 0.206712 0.218428 0.238415 0.202330 0.203828 0.205748 0.209003 0.196189 0.302540 0.201450 0.200769 0.225502 0.219655 0.212223 0.209811 0.218871 0.220987 0.221099 0.205687 0.205447 0.223393 0.00000 -9.89834 -9.89814 -9.89592 -9.88964 -9.88905 -9.88783 -9.88770 -9.88681 -9.88528 -9.88075 -9.88033 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 42 H 1S 2S 43 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S 1.13251 0.85921 0.97097 0.85954 1.22325 1.10968 1.04702 0.41510 0.28485 0.37860 1.15920 0.83109 0.82582 0.72459 0.99145 0.97587 1.13513 0.17218 0.16636 0.42886 1.17434 0.81411 0.72231 0.55544 0.86816 0.88731 0.85277 0.00658 0.08519 -0.02123 1.17430 0.81420 0.72114 0.63905 0.88266 0.88063 0.89188 0.15780 0.16545 0.15803 1.17429 0.81419 0.72073 0.64303 0.87325 0.89531 0.88845 0.10977 0.18195 0.16990 1.17437 0.81414 0.73084 0.58710 0.87707 0.81663 0.89065 0.05390 0.05368 0.02581 1.17428 0.81417 0.71946 0.66366 0.87477 0.90011 0.88820 0.09563 0.18824 0.16204 1.17429 0.81417 0.72214 0.64511 0.89478 0.88880 0.87672 0.13913 0.16475 0.12674 1.17431 0.81415 0.72202 0.65465 0.87214 0.89035 0.88962 0.09201 0.16353 0.15929 1.17431 0.81423 0.72416 0.61414 0.86688 0.89609 0.88934 0.06304 0.16213 0.16234 1.17431 0.81427 0.72401 0.61071 0.86297 0.89755 0.88846 0.06651 0.17000 0.14663 1.17457 0.81410 0.79107 0.24946 0.83574 0.89430 0.74207 0.06204 0.05397 0.14199 1.17428 0.81417 0.72490 0.65672 0.88571 0.86822 0.91981 0.12810 0.13286 0.21017 1.17426 0.81436 0.72478 0.68526 0.88646 0.91643 0.89624 0.17443 0.23138 0.19438 1.17430 0.81433 0.72572 0.60271 0.84406 0.89322 0.91611 0.07162 0.11223 0.19365 1.17426 0.81438 0.72522 0.68319 0.90578 0.87904 0.91568 0.20338 0.15758 0.22531 0.51541 0.29207 0.51471 0.30832 0.51611 0.26260 0.51471 0.28194 0.51297 0.28609 0.51402 0.22802 0.51253 0.28278 0.51336 0.27184 0.51249 0.24384 0.51330 0.28954 0.51309 0.29611 0.51331 0.29564 0.51553 0.28606 0.51329 0.29936 0.49770 0.20702 0.51417 0.29041 0.51408 0.29056 0.51417 0.29031 0.50772 0.26947 0.51093 0.27869 0.51092 0.28008 0.51134 0.27218 0.51384 0.28470 0.51032 0.24667 0.51134 0.28379 0.51046 0.27973 0.51095 0.26760 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 O N 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 H H -0.280711 -0.410554 0.055010 -0.485122 -0.470867 -0.024189 -0.480562 -0.446634 -0.432077 -0.366656 -0.355426 0.240694 -0.514942 -0.697985 -0.347951 -0.683826 0.192520 0.176963 0.221284 0.203343 0.200937 0.257967 0.204699 0.214804 0.243664 0.197160 0.190801 0.191055 0.198409 0.187344 0.295281 0.195419 0.195365 0.195521 0.222803 0.210377 0.208999 0.216482 0.201460 0.243009 0.204875 0.209809 0.221447 0.00000 -1.13240664e+00 -9.03857043e-01 5.68827824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8783 -2.2974 1.4458 3.9564 -111.6783 -101.7619 -101.5902 -11.3570 4.6955 1.8819 -6.6681 3.2482 3.4199 -11.3570 4.6955 1.8819 0.0301 25.9108 11.5119 -5.0896 -27.2430 14.0939 8.1441 6.4823 8.4312 9.0622 -8775.9303 -1079.0310 -534.7393 -109.2615 167.3538 38.0098 43.2424 65.7125 36.7908 -1676.0226 -1542.3237 -271.5923 48.9089 31.6142 0.7288 0 -678.7682731 4.417E-9 5.653E-6 -4.9576026,2.4149561,2.5426464,-8.4436278,3.4909585,1.3991214 C01[X(C14H27N1O1)] -1.1324066 -0.903857 0.5688278 @ 0.000001232 -0.000008673 -0.000002950 -0.000007852 -0.000003097 -0.000008181 -0.000001928 -0.000003072 0.000002120 0.000002243 0.000003762 0.000000632 0.000002368 -0.000007152 -0.000007164 0.000010054 -0.000000942 -0.000012538 -0.000005525 0.000006204 -0.000004137 0.000001979 -0.000001069 -0.000005060 -0.000001813 -0.000000773 0.000002943 0.000000065 -0.000000214 0.000000288 -0.000001701 0.000002586 0.000008400 0.000002801 0.000004264 -0.000016299 0.000006698 -0.000009266 -0.000009479 0.000001672 0.000003050 0.000007845 -0.000015851 0.000008063 -0.000004982 0.000004769 -0.000004857 0.000003292 0.000000883 0.000000547 -0.000006215 0.000003348 0.000003630 -0.000000321 0.000000187 0.000007867 -0.000000834 -0.000001773 -0.000008297 -0.000005452 -0.000002457 -0.000006439 0.000001905 -0.000000626 0.000006683 -0.000010932 0.000000187 0.000007237 -0.000008666 0.000004878 0.000010013 -0.000005309 0.000001935 -0.000009870 -0.000007542 0.000000301 -0.000005011 -0.000008555 0.000000112 -0.000002934 0.000005379 -0.000001584 -0.000006042 0.000000653 0.000001044 0.000006708 0.000006517 0.000000195 0.000004179 -0.000000086 -0.000003450 0.000000501 0.000002371 -0.000000564 -0.000000788 0.000011842 -0.000001132 -0.000004545 0.000005070 -0.000001489 -0.000002376 0.000009816 -0.000004995 -0.000005491 0.000009709 0.000000440 0.000006355 0.000005249 0.000000269 0.000008197 0.000010539 -0.000002018 0.000003030 0.000011141 0.000003471 0.000004096 0.000004256 0.000006722 -0.000003069 -0.000004174 -0.000002447 0.000002798 0.000008816 -0.000002040 -0.000004921 0.000005836 0.000001392 -0.000000871 0.000004255 198.15589999999992 AuxInfo=1/0/N:14,16,11,15,10,13,9,4,5,7,8,3,6,12,2,1/E:(8,9)(10,11)/CRV:14.3,16.1/rA:43O1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4s6;s5s6;s3;s9;s10;s1s2;s12;s11;s13;s15;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000058003 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:14,16,11,15,10,13,9,4,5,7,8,3,6,12,2,1/E:(8,9)(10,11)/CRV:14.3,16.1/rA:43O1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4s6;s5s6;s3;s9;s10;s1s2;s12;s11;s13;s15;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18523.inp" -scrdir="/scratch/" chk=000058003-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 000058003 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 16 14 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 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 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 1.0078250 1.0078250 0 2 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 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 (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| 0.000539 0.000121 0.078169 0.026302 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.474759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.3846736333 214 492 214 63 63 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 43 43 43 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 0 198.15589999999992 AuxInfo=1/0/N:14,16,11,15,10,13,9,4,5,7,8,3,6,12,2,1/E:(8,9)(10,11)/CRV:14.3,16.1/rA:43O1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4s6;s5s6;s3;s9;s10;s1s2;s12;s11;s13;s15;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322153 0.000000 5.563291 3.750480 0.000000 5.250834 3.126837 1.551670 0.000000 4.513183 3.129281 1.551473 2.539223 0.000000 2.850698 1.482324 3.032698 2.581163 2.570844 0.000000 4.293042 2.482861 2.573374 1.550282 2.971764 1.546460 0.000000 3.371174 2.511161 2.572162 2.983249 1.544966 1.552908 2.548268 0.000000 6.817469 4.915698 1.549980 2.580114 2.557538 4.474434 3.959309 3.941827 0.000000 8.077022 6.047664 2.611015 3.183951 3.962127 5.508116 4.613022 5.176922 1.545980 0.000000 9.348606 7.321648 3.980626 4.623808 5.122578 6.920997 6.106956 6.488056 2.577151 1.546416 0.000000 1.271978 1.383870 4.985568 4.502925 4.080640 2.509580 3.763314 3.269917 6.113576 7.342547 8.561449 0.000000 2.459060 2.474991 5.961144 5.394301 5.101401 3.876655 4.907506 4.606280 6.847883 8.071642 9.143267 1.533716 0.000000 10.620043 8.523072 5.186804 5.612496 6.483459 8.053658 7.038917 7.746108 3.958084 2.577313 1.543880 9.821188 10.414423 0.000000 2.980721 3.660373 7.344363 6.644630 6.520093 4.932070 5.938126 5.820784 8.315410 9.481829 10.599689 2.551397 1.548326 11.820019 0.000000 4.419959 4.952540 8.480041 7.786108 7.657793 6.325681 7.257919 7.141951 9.279042 10.444029 11.432184 3.925575 2.569075 12.659186 1.542485 0.000000 6.020349 4.422307 1.113830 2.165163 2.167001 3.380180 2.808222 2.802174 2.169892 2.795924 4.215087 5.627544 6.763805 5.247004 8.073489 9.304227 0.000000 5.172929 2.885907 2.177822 1.112972 2.830415 2.903765 2.204571 3.423043 2.780273 3.498597 4.730400 4.212732 4.814897 5.789143 6.113657 7.104805 3.081125 0.000000 6.243673 4.106228 2.198600 1.106269 3.507012 3.522624 2.177314 3.982191 2.835925 2.855018 4.301472 5.489688 6.328042 5.025532 7.508008 8.620130 2.499330 1.771481 0.000000 5.177799 4.118620 2.189128 3.502582 1.107793 3.525205 3.980773 2.183879 2.776228 4.185918 5.155517 4.902355 5.902714 6.559966 7.327574 8.426327 2.500981 3.834168 4.355023 0.000000 4.344119 2.851068 2.183211 2.819942 1.110570 2.859545 3.382667 2.182067 2.782567 4.273007 5.270078 3.696328 4.434857 6.701778 5.937556 6.927267 3.086340 2.656831 3.837920 1.776548 0.000000 2.535231 2.079426 4.003701 3.530164 3.507151 1.106129 2.189372 2.170387 5.500467 6.470824 7.923932 2.624622 4.104102 9.003027 4.865276 6.361974 4.149970 3.924891 4.344638 4.333237 3.867973 0.000000 4.874487 3.414195 2.843053 2.174026 3.378512 2.158341 1.107767 2.818910 4.275925 4.746768 6.289897 4.580305 5.853278 7.104325 6.807811 8.194669 2.623434 3.103889 2.478078 4.210583 4.060282 2.444367 0.000000 4.488294 2.681602 3.534782 2.200335 3.978956 2.187716 1.107577 3.510374 4.773191 5.268862 6.728751 3.866564 4.839645 7.543133 5.675859 6.959603 3.820232 2.534051 2.520553 5.030019 4.211654 2.553181 1.778745 0.000000 2.818940 2.703296 3.535019 3.984915 2.200464 2.177019 3.497312 1.104834 4.752760 6.102266 7.318218 2.979382 4.282086 8.651332 5.441302 6.729926 3.817944 4.248233 5.027919 2.539417 2.513625 2.506280 3.818264 4.337601 0.000000 4.054028 3.439643 2.849977 3.393713 2.181896 2.169223 2.829178 1.109299 4.265781 5.322504 6.679993 4.170814 5.595311 7.836576 6.702819 8.089164 2.625056 4.099067 4.211292 2.503014 3.096578 2.430545 2.647449 3.836618 1.779846 0.000000 6.721479 4.736149 2.182216 2.806124 2.833645 4.640023 4.239374 4.259345 1.111420 2.182710 2.836696 5.869338 6.369519 4.265890 7.863349 8.683148 3.088752 2.544729 3.162594 3.177406 2.602710 5.730904 4.799072 4.916417 4.947049 4.823543 0.000000 7.174467 5.511670 2.174053 3.521344 2.700788 5.021607 4.740855 4.160774 1.110639 2.171312 2.757961 6.588443 7.351829 4.209906 8.853751 9.806812 2.536792 3.759658 3.864046 2.454118 2.993399 6.003810 4.961171 5.658398 4.825675 4.394077 1.775539 0.000000 8.046083 5.877399 2.899814 2.888041 4.353403 5.426874 4.323467 5.412915 2.192174 1.108845 2.173161 7.222809 7.882372 2.790305 9.217086 10.156632 3.181997 3.106567 2.270775 4.816527 4.574451 6.370697 4.531622 4.770128 6.393073 5.622782 2.524417 3.095942 0.000000 8.341930 6.436747 2.812799 3.492865 4.205136 5.655418 4.702948 5.246482 2.180839 1.110552 2.179657 7.740432 8.632788 2.807514 10.005084 11.074673 2.538345 4.095412 3.074530 4.327686 4.764838 6.506938 4.573329 5.420757 6.220563 5.156829 3.097558 2.552799 1.776580 0.000000 3.225816 1.021226 3.646934 2.832291 3.289308 2.166384 2.610511 3.123140 4.583155 5.635221 6.825357 2.081748 2.598317 7.997178 3.872282 4.958187 4.483499 2.260269 3.734276 4.331947 2.804805 2.941673 3.686658 2.660051 3.457986 4.083881 4.228216 5.296972 5.358994 6.166575 0.000000 9.303958 7.232095 4.278921 4.785773 5.271060 7.057430 6.327651 6.700224 2.799627 2.178789 1.109404 8.416256 8.818571 2.181991 10.281155 10.985017 4.764142 4.629779 4.561701 5.374016 5.182433 8.115893 6.690309 6.874196 7.456582 7.062458 2.604199 3.056836 2.531334 3.093637 6.624502 0.000000 9.575434 7.705732 4.230770 5.179734 5.164365 7.245805 6.599862 6.580371 2.801805 2.178322 1.109302 8.878205 9.509182 2.182065 11.006484 11.852555 4.368808 5.351190 5.012344 4.957835 5.367330 8.234104 6.724336 7.346057 7.324996 6.710026 3.174793 2.521608 3.088074 2.528803 7.304393 1.774412 0.000000 3.355851 2.558504 5.747003 5.029990 5.114044 4.039259 4.763736 4.875059 6.481743 7.601019 8.606171 2.195880 1.108489 9.819719 2.195442 2.850054 6.642459 4.279248 5.870805 5.995741 4.353892 4.462493 5.805907 4.590148 4.764146 5.903624 5.890443 7.091778 7.312299 8.255329 2.234166 8.200792 9.064268 0.000000 2.836006 3.101472 6.210055 5.889325 5.165158 4.426985 5.568555 4.816787 6.965483 8.298692 9.259412 2.147135 1.108801 10.615247 2.172234 2.753320 7.052148 5.282192 6.885645 5.807047 4.387650 4.734683 6.499905 5.666683 4.314148 5.845043 6.429392 7.328725 8.230586 8.899703 3.224790 8.883748 9.522608 1.782297 0.000000 10.863201 8.842126 5.331707 5.832137 6.674366 8.196143 7.138428 7.834272 4.282705 2.842822 2.197996 10.160802 10.891150 1.106473 12.280057 13.218321 5.156682 6.203660 5.190681 6.689833 7.062613 9.070716 7.030894 7.688288 8.776111 7.767432 4.830069 4.453020 3.149127 2.620208 8.416590 3.108410 2.549432 10.368446 11.126741 0.000000 10.626536 8.433410 5.373697 5.487260 6.760549 8.033015 6.890536 7.939238 4.283664 2.846515 2.198515 9.760408 10.292569 1.106547 11.633214 12.443875 5.501584 5.592911 4.759101 7.007977 6.924521 8.967097 7.003116 7.240693 8.889954 8.079421 4.475074 4.779939 2.606414 3.175903 7.833335 2.547491 3.108748 9.620498 10.583914 1.785730 0.000000 11.512733 9.424943 6.119852 6.608906 7.319934 9.025709 8.070238 8.656695 4.775643 3.540576 2.204198 10.689293 11.205484 1.105589 12.635711 13.400254 6.226283 6.699164 6.071183 7.313439 7.463015 10.002689 8.173685 8.578150 9.510647 8.779865 4.962024 4.883912 3.808623 3.821700 8.865035 2.531044 2.528825 10.584239 11.340215 1.787130 1.787020 0.000000 3.285544 3.700426 7.407007 6.512498 6.770134 4.869607 5.680212 5.996601 8.449418 9.489689 10.677679 2.833027 2.181391 11.801723 1.107806 2.184645 8.079751 6.030783 7.269056 7.672808 6.286504 4.704186 6.512710 5.232028 5.779672 6.801895 8.050032 9.092482 9.117431 9.970998 3.876290 10.402554 11.169906 2.522597 3.087427 12.228437 11.530611 12.663540 0.000000 2.618758 3.998135 7.676580 7.104176 6.714305 5.075747 6.258343 5.833025 8.747647 9.977046 11.142460 2.694748 2.161069 12.400836 1.105229 2.190270 8.311734 6.705632 8.019123 7.433246 6.234799 4.826444 7.014773 6.092412 5.300839 6.623727 8.390521 9.199765 9.792163 10.418094 4.449544 10.894263 11.474424 3.087500 2.530478 12.796248 12.278458 13.237908 1.773354 0.000000 5.036829 5.077682 8.420168 7.632066 7.747230 6.517117 7.259295 7.402432 9.095080 10.172219 11.088098 4.296345 2.841447 12.258733 2.203593 1.106832 9.310255 6.840815 8.386656 8.568381 6.948409 6.688861 8.261591 6.887182 7.121029 8.393838 8.413478 9.692410 9.810046 10.875747 4.859507 10.569018 11.577434 2.675295 3.104404 12.880444 11.978713 12.964901 2.560605 3.117699 0.000000 4.628233 5.310371 8.676524 8.160596 7.714935 6.682244 7.732559 7.281328 9.394802 10.650971 11.561329 4.212865 2.836443 12.861660 2.196652 1.106680 9.528505 7.462916 9.062841 8.370730 6.920649 6.779996 8.673513 7.573102 6.746557 8.258988 8.763985 9.814802 10.462841 11.307838 5.344599 11.079937 11.896085 3.231680 2.564696 13.444374 12.725417 13.552804 3.109439 2.548414 1.787129 0.000000 5.060329 5.812373 9.437317 8.682514 8.628296 7.116561 8.039322 8.002495 10.297757 11.435960 12.461786 4.739514 3.531362 13.660710 2.197242 1.105295 10.217564 8.042596 9.484668 9.406998 7.950213 7.021831 8.927371 7.661069 7.572890 8.893513 9.730777 10.844655 11.112421 12.036745 5.879324 12.030930 12.902809 3.856024 3.776711 14.201842 13.412262 14.421825 2.526207 2.543105 1.786430 1.786350 0.000000 C14H27NO 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 0 198.15589999999992 AuxInfo=1/0/N:14,16,11,15,10,13,9,4,5,7,8,3,6,12,2,1/E:(8,9)(10,11)/CRV:14.3,16.1/rA:43O1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s4s6;s5s6;s3;s9;s10;s1s2;s12;s11;s13;s15;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0562568 0.1585906 0.1490777 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= 11325 NPrTT= 55695 LenC2= 9684 LenP2D= 30561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.43D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 205 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -678.301061301736 -678.303693479759 -0.002632178022 -678.597021183693 -0.293327703935 -677.429984812993 1.167036370700 -678.654132882423 -1.224148069430 -678.765825939034 -0.111693056611 -678.767270804579 -0.001444865546 -678.768107906124 -0.000837101544 -678.768118149261 -0.000010243137 -678.767999067019 0.000119082242 -678.767999282019 -0.000000215000 -678.767999317259 -0.000000035240 -678.767999602125 -0.000000284867 -678.767999619025 -0.000000016900 -678.767999619886 -0.000000000861 -678.767999619900 -0.000000000014 -678.767999619936 -0.000000000036 -678.767999620 17 6.750749858871e+02 -3.809976613324e+03 1.339748954183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754551. IVT= 158956 IEndB= 158956 NGot= 939524096 MDV= 674738626 LenX= 674738626 LenY= 674692389 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= 23005 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269608090. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 1.66D+02 6.09D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 4.00D+01 2.07D+00. 129 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 4.65D-02 1.62D-02. 129 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 1.32D-05 2.32D-04. 50 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 5.55D-10 2.05D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 2.02D-14 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 569 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.128 0.499 145.418 4.581 0.583 134.023 264.269 9.744 252.721 13.718 6.329 223.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2739.200S 2017-05-23T05:48:02.000+02:00 -18.71779 -14.01658 -9.98708 -9.93194 -9.90050 -9.89831 -9.89811 -9.89590 -9.88964 -9.88905 -9.88782 -9.88769 -9.88678 -9.88526 -9.88074 -9.88033 -0.93085 -0.83528 -0.75303 -0.71880 -0.70904 -0.68205 -0.66974 -0.63981 -0.62286 -0.57380 -0.55226 -0.54410 -0.52376 -0.51645 -0.50984 -0.49303 -0.44252 -0.42276 -0.42037 -0.41394 -0.40006 -0.39236 -0.38836 -0.37705 -0.37152 -0.36356 -0.35757 -0.34717 -0.33895 -0.33608 -0.33031 -0.32831 -0.31828 -0.31139 -0.30468 -0.29961 -0.29555 -0.29178 -0.28759 -0.28430 -0.27885 -0.27583 -0.27277 -0.25838 -0.25089 -0.20581 -0.18861 -0.01117 0.04828 0.07962 0.08637 0.09284 0.09363 0.10371 0.10715 0.10988 0.11512 0.11796 0.12797 0.13374 0.13701 0.13873 0.14664 0.15150 0.15420 0.15814 0.16190 0.16740 0.17237 0.17496 0.17807 0.18065 0.18554 0.19041 0.19124 0.19429 0.19719 0.19954 0.20530 0.21126 0.21311 0.21709 0.22392 0.22599 0.22940 0.24003 0.24598 0.25352 0.26115 0.26415 0.27583 0.27772 0.27942 0.28414 0.29239 0.29790 0.30033 0.31251 0.32024 0.32914 0.33238 0.33580 0.34180 0.35432 0.35623 0.36492 0.37479 0.37896 0.38522 0.39428 0.40496 0.41394 0.42000 0.42762 0.45357 0.45688 0.46887 0.47066 0.48052 0.48572 0.50146 0.50769 0.51197 0.52184 0.52454 0.54784 0.57420 0.59107 0.61065 0.65087 0.66857 0.67084 0.71266 0.72534 0.74569 0.77051 0.80609 0.81377 0.82504 0.85206 0.86056 0.87176 0.90515 0.92387 0.94802 0.95052 0.96504 0.97727 0.98383 0.99250 1.00748 1.01735 1.02884 1.04248 1.06217 1.06791 1.08001 1.08377 1.09132 1.09488 1.10743 1.11467 1.12866 1.14433 1.15469 1.16833 1.17954 1.19152 1.19653 1.20706 1.20945 1.22721 1.26339 1.27308 1.29157 1.36706 1.39031 1.40614 1.45057 1.51286 1.56734 1.73077 22.42771 22.46461 22.53831 22.56280 22.58818 22.61800 22.62908 22.63732 22.66479 22.66704 22.66936 22.68597 22.69747 22.70755 31.51212 41.58463 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 O N 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 H H -0.280755 -0.410759 0.056043 -0.485404 -0.471316 -0.023332 -0.480822 -0.446732 -0.432004 -0.366678 -0.355233 0.240827 -0.515007 -0.698086 -0.348068 -0.683719 0.192347 0.176917 0.221297 0.203359 0.200919 0.257843 0.204622 0.214787 0.243665 0.197109 0.190715 0.191023 0.198389 0.187292 0.295256 0.195358 0.195313 0.195531 0.222802 0.210393 0.209015 0.216489 0.201482 0.243036 0.204855 0.209791 0.221441 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 O N C C C C C C C C C C C C C C -0.280755 -0.115503 0.248390 -0.087191 -0.067038 0.234510 -0.061413 -0.005959 -0.050265 0.019003 0.035438 0.240827 -0.096674 -0.062189 0.096451 -0.047632 0.00000 1.13427582e+00 9.84460825e-01 4.08603021e-01 2.01127503e+02 4.99419828e-01 1.45417528e+02 4.58085050e+00 5.83136926e-01 1.34023492e+02 -30.2829 -8.6109 -7.4168 -0.0009 -0.0005 0.0008 19.2545 22.3090 31.0967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1092 22.2436 30.3213 45.2299 59.2970 75.2519 80.0055 101.6784 130.1040 138.8506 187.8382 217.7819 222.8940 228.4088 236.4219 255.1344 288.0726 295.7838 347.5394 380.6629 403.2644 427.8512 452.8924 472.6110 516.4485 527.4140 590.3757 659.3404 712.4139 722.2196 747.3716 761.6448 777.0574 805.3888 835.3339 868.6575 881.5382 892.2395 897.3149 911.9890 926.7614 943.4003 953.7161 988.5880 1018.9675 1035.6697 1048.3859 1056.1564 1067.5090 1074.5380 1083.9237 1092.1799 1100.1108 1106.1867 1113.1506 1150.7070 1158.3831 1185.8930 1201.1496 1205.5537 1235.7666 1244.8911 1248.4846 1262.4788 1276.3575 1277.4812 1286.5843 1292.0484 1293.0960 1309.5127 1315.9467 1325.7934 1333.5963 1338.7757 1343.6121 1348.2694 1353.5800 1360.6945 1367.9163 1389.0703 1390.8632 1448.3393 1455.6548 1456.8080 1462.4031 1465.1197 1467.2878 1469.9149 1476.2413 1476.3221 1476.7805 1478.4100 1482.7772 1486.6761 1487.3005 1608.0425 2926.8055 2941.5092 2945.6597 2954.7830 2962.8658 2966.7743 2969.8782 2971.0840 2971.9042 2979.6248 2981.2952 2987.6466 2991.2018 3004.1345 3021.3858 3023.3947 3023.7408 3030.8487 3032.4575 3040.8902 3047.8218 3057.4666 3067.2074 3070.3284 3073.2938 3075.6958 3549.7359 3.2964 3.2504 3.8137 1.8957 2.4639 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