Gaussian 09 GINC-KIMIK2156 CBGUSER 000152120 EM64L-G09RevD.01 2-Sep-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 320.12179999999984 0 1 AuxInfo=1/0/N:23,21,22,20,17,19,16,15,14,18,12,13,11,9,10,8,7,5,4,3,6,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s14;s5s15;s1s16;s6s13;s7s13;s8s18;s9s17;s10s19;s11s20;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s3;s4;s5;s6;s7;s23;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16906.inp" -scrdir="/scratch/" chk=000152120.chk nprocshared=12 mem=21GB #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 000152120 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 12 17 13 34 14 37 15 38 16 39 18 40 19 41 20 43 21 44 22 45 23 13 14 24 18 19 15 25 16 26 17 27 21 28 20 29 22 30 23 31 32 33 35 36 42 1.4296 1.4298 1.4316 0.9717 1.4252 0.9725 1.4282 0.9726 1.4251 0.9724 1.4295 0.9719 1.4312 0.9709 1.4147 0.9724 1.4162 0.9716 1.4201 0.9724 1.2271 1.5363 1.532 1.0979 1.5635 1.5617 1.5294 1.093 1.5287 1.097 1.5314 1.0971 1.5251 1.0984 1.541 1.0948 1.5334 1.0947 1.5179 1.0939 1.094 1.0953 1.0936 1.0939 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 15 16 18 19 20 21 22 1 1 1 13 13 14 2 2 2 12 12 18 3 3 3 12 12 15 4 4 4 14 14 16 5 5 5 15 15 17 1 1 1 16 16 21 6 6 6 13 13 20 7 7 7 13 13 22 8 8 8 18 18 23 9 9 9 17 17 32 10 10 10 19 19 35 11 11 20 1 2 3 4 5 6 7 8 9 10 12 12 12 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 17 34 37 38 39 40 41 43 44 45 13 14 24 14 24 24 12 18 19 18 19 19 12 15 25 15 25 25 14 16 26 16 26 26 15 17 27 17 27 27 16 21 28 21 28 28 13 20 29 20 29 29 13 22 30 22 30 30 18 23 31 23 31 31 17 32 33 32 33 33 19 35 36 35 36 36 20 42 42 112.503 108.691 108.0207 107.3942 107.8988 107.9094 107.6872 108.1818 107.3862 107.5015 107.5329 110.1848 109.5651 111.7024 109.6139 108.2284 106.7084 107.8991 108.9711 111.692 109.9014 111.4974 109.2432 109.315 107.7098 110.9888 112.7933 106.6771 108.3533 109.2286 106.422 110.9836 111.1168 110.589 109.2934 110.2279 107.083 110.8648 108.9978 110.286 110.2848 107.5498 108.3817 111.6238 110.9325 107.936 109.7125 108.4509 107.4458 116.26 109.2994 105.272 109.886 106.5341 106.859 116.524 109.8421 106.7233 111.2514 107.7687 109.3086 109.9301 112.2563 106.1028 108.5773 108.2364 108.0955 111.3934 111.7305 108.6932 111.5061 105.9345 107.928 111.4566 111.462 108.3121 124.3214 120.061 115.5931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 17 17 17 12 12 12 34 34 34 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 44 44 44 45 45 45 1 1 1 14 14 14 24 24 24 1 1 1 13 13 13 24 24 24 2 2 2 12 12 12 19 19 19 2 2 2 12 12 12 18 18 18 3 3 3 12 12 12 25 25 25 4 4 4 14 14 14 26 26 26 5 5 5 15 15 15 27 27 27 1 1 1 16 16 16 28 28 28 6 6 6 13 13 13 29 29 29 7 7 7 13 13 13 30 30 30 8 8 18 18 31 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 17 17 17 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 13 14 24 16 21 28 12 18 19 12 15 25 14 16 26 15 17 27 13 20 29 13 22 30 18 23 31 17 32 33 19 35 36 2 18 19 2 18 19 2 18 19 3 15 25 3 15 25 3 15 25 6 20 29 6 20 29 6 20 29 7 22 30 7 22 30 7 22 30 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 1 21 28 1 21 28 1 21 28 9 32 33 9 32 33 9 32 33 8 23 31 8 23 31 8 23 31 10 35 36 10 35 36 10 35 36 11 42 11 42 11 42 175.6583 -62.3821 56.5878 62.524 -175.5417 -59.0898 52.1965 172.3612 -66.4242 -59.919 61.7061 177.2462 -57.8464 -178.8638 61.7245 -63.2541 58.8293 178.8154 -67.2158 60.7362 174.0592 -75.3383 51.729 165.5326 -51.8612 68.7158 -176.3931 -76.9018 162.0399 44.4802 58.9353 -179.6398 -63.804 -177.0019 65.3039 -58.9904 61.9868 -55.7073 179.9983 -57.9626 -175.6568 60.0489 175.7906 55.1831 -64.4617 -64.7527 174.6399 54.9951 56.0078 -64.5996 175.7556 -173.2146 63.3047 -55.6403 -56.2382 -179.7189 61.3361 67.1568 -56.3239 -175.2689 179.4592 58.2096 -63.2569 62.8583 -58.3912 -179.8577 -61.5487 177.2017 55.7352 69.6149 -170.4596 -46.9638 -169.8201 -49.8946 73.6012 -46.5842 73.3413 -163.1629 -68.9929 169.3074 47.7307 171.6045 49.9048 -71.6718 47.8067 -73.8931 164.5303 -176.4761 64.0303 -56.3878 -55.3259 -174.8194 64.7624 65.4915 -54.0021 -174.4202 58.432 177.5258 -60.6918 179.5301 -61.3761 60.4063 -58.3118 60.782 -177.4356 174.3887 55.093 -62.7575 -61.4789 179.2255 61.3749 59.635 -59.6606 -177.5112 58.2201 -59.9393 178.9119 -178.774 63.0666 -58.0822 -55.6761 -173.8355 65.0156 -2.3703 175.8276 119.0333 -62.7689 -119.3653 58.8325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14793 LenP2D= 46665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.11D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00329 0.00396 0.00483 0.00541 0.00614 0.00629 0.00752 0.00830 0.01051 0.01202 0.01264 0.01427 0.01474 0.01788 0.01847 0.02271 0.02860 0.03021 0.03302 0.03560 0.04012 0.04132 0.04288 0.04511 0.04571 0.04685 0.04897 0.04969 0.05003 0.05265 0.05322 0.05419 0.05479 0.05560 0.05716 0.05815 0.05966 0.06021 0.06337 0.06564 0.06816 0.06918 0.07133 0.07365 0.07642 0.07900 0.08085 0.08262 0.08599 0.09572 0.10208 0.11400 0.11711 0.11891 0.13490 0.13959 0.15009 0.15211 0.15470 0.15851 0.16000 0.16079 0.16333 0.16514 0.16885 0.17236 0.17474 0.17811 0.18283 0.18670 0.19064 0.19516 0.19934 0.20178 0.21259 0.22189 0.22733 0.23477 0.24470 0.25939 0.26376 0.27342 0.27439 0.28289 0.28822 0.29141 0.29690 0.30307 0.31101 0.33150 0.33228 0.33831 0.33934 0.33963 0.34021 0.34140 0.34179 0.34242 0.34294 0.34346 0.34464 0.34541 0.34878 0.36691 0.37613 0.37865 0.39095 0.40013 0.40428 0.41222 0.41515 0.42011 0.42686 0.43300 0.43990 0.45961 0.49866 0.50566 0.51723 0.52209 0.52815 0.52882 0.53009 0.53209 0.56757 0.62847 0.90162 0.96637 RFO step: Lambda=-5.35058696D-07. 1 2 3 0.00120660 0.00000189 0.00000000 0.00000156 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 D125 D126 D127 D128 D129 2.77752 2.82390 2.79894 1.91899 2.78625 1.89008 2.77012 1.87359 2.76201 1.87613 2.75329 1.90286 2.80756 1.91194 2.76986 1.89701 2.75675 1.89782 2.78077 1.87411 2.37905 2.93727 2.91277 2.10510 2.97271 2.95355 2.90808 2.09063 2.91368 2.10388 2.91233 2.09972 2.88306 2.10117 2.96605 2.08727 2.97146 2.08481 2.88012 2.09702 2.08207 2.10313 2.07715 2.08937 2.09489 1.94375 1.85769 1.89280 1.88364 1.86740 1.84780 1.80068 1.86525 1.93761 1.89234 1.92801 1.90810 1.89251 2.01079 1.83435 1.88525 1.78199 1.88351 1.92971 1.98246 1.94317 1.93622 1.94056 1.89551 1.89916 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0.00095 0.00096 0.00090 0.00098 -0.00204 -0.00219 -0.00265 -0.00203 -0.00219 -0.00265 -0.00225 -0.00241 -0.00287 0.00007 0.00021 0.00024 0.00038 0.00031 0.00045 2.77735 2.82424 2.79873 1.91885 2.78652 1.89017 2.77014 1.87361 2.76180 1.87619 2.75331 1.90279 2.80749 1.91265 2.76992 1.89697 2.75622 1.89788 2.78132 1.87411 2.37901 2.93740 2.91279 2.10505 2.97276 2.95359 2.90788 2.09058 2.91381 2.10392 2.91213 2.09977 2.88328 2.10115 2.96595 2.08724 2.97095 2.08486 2.88006 2.09705 2.08220 2.10327 2.07716 2.08947 2.09495 1.94388 1.85738 1.89268 1.88371 1.86739 1.84757 1.80000 1.86547 1.93814 1.89177 1.92804 1.90789 1.89258 2.01082 1.83425 1.88544 1.78214 1.88360 1.92969 1.98252 1.94327 1.93587 1.94035 1.89585 1.89897 1.90010 1.92433 1.90373 1.94694 1.85675 1.91655 1.95186 1.89221 1.89898 1.93098 1.88013 1.93515 1.89570 1.89924 1.92232 1.86525 1.85984 1.88696 2.05039 1.90929 1.88599 1.99052 1.87225 1.85904 1.95829 1.87755 1.90238 1.90021 1.92039 1.83622 2.01018 1.89258 1.89609 1.95645 1.89835 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-2.88491 -0.83930 1.23085 -0.71578 1.32984 -2.88320 -3.00480 1.16556 -0.89636 -0.80564 -2.91846 1.30281 1.27204 -0.84078 -2.90270 -0.11237 -2.17638 2.01324 2.04296 -0.02105 -2.11461 -2.11399 2.10518 0.01162 0.05654 -3.07020 2.20394 -0.92280 -2.01671 1.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000032 0.006580 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.963987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 12 17 13 34 14 37 15 38 16 39 18 40 19 41 20 43 21 44 22 45 23 13 14 24 18 19 15 25 16 26 17 27 21 28 20 29 22 30 23 31 32 33 35 36 42 1.4698 1.4943 1.4811 1.0155 1.4744 1.0002 1.4659 0.9915 1.4616 0.9928 1.457 1.0069 1.4857 1.0118 1.4657 1.0039 1.4588 1.0043 1.4715 0.9917 1.2589 1.5543 1.5414 1.114 1.5731 1.563 1.5389 1.1063 1.5419 1.1133 1.5411 1.1111 1.5256 1.1119 1.5696 1.1045 1.5724 1.1032 1.5241 1.1097 1.1018 1.1129 1.0992 1.1056 1.1086 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 14 15 16 18 19 20 21 22 1 1 1 13 13 14 2 2 2 12 12 18 3 3 3 12 12 15 4 4 4 14 14 16 5 5 5 15 15 17 1 1 1 16 16 21 6 6 6 13 13 20 7 7 7 13 13 22 8 8 8 18 18 23 9 9 9 17 17 32 10 10 10 19 19 35 11 11 20 1 2 3 4 5 6 7 8 9 10 12 12 12 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 17 34 37 38 39 40 41 43 44 45 13 14 24 14 24 24 12 18 19 18 19 19 12 15 25 15 25 25 14 16 26 16 26 26 15 17 27 17 27 27 16 21 28 21 28 28 13 20 29 20 29 29 13 22 30 22 30 30 18 23 31 23 31 31 17 32 33 32 33 33 19 35 36 35 36 36 20 42 42 111.3686 106.4377 108.4493 107.9245 106.994 105.8713 103.1711 106.8708 111.0168 108.423 110.4667 109.3258 108.4329 115.2095 105.1005 108.0171 102.1003 107.9172 110.5641 113.5868 111.3353 110.9375 111.1861 108.6047 108.814 108.8601 110.2547 109.0798 111.547 106.3997 109.8025 111.8451 108.4086 108.7939 110.6298 107.7213 110.8752 108.6075 108.8236 110.1537 106.8768 106.5724 108.1306 117.4684 109.3807 108.0534 114.0485 107.2808 106.5166 112.1953 107.5841 108.9861 108.8781 110.0465 105.1797 115.1498 108.4466 108.66 112.0892 108.7714 109.3895 109.8583 108.3514 108.3078 111.3871 106.52 111.9177 108.8825 109.2799 108.7472 112.0696 105.5769 109.4004 111.7113 109.8374 108.0863 119.7895 123.2079 116.9969 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D125 D126 D127 D128 17 17 17 12 12 12 34 34 34 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 44 44 44 45 45 45 1 1 1 14 14 14 24 24 24 1 1 1 13 13 13 24 24 24 2 2 2 12 12 12 19 19 19 2 2 2 12 12 12 18 18 18 3 3 3 12 12 12 25 25 25 4 4 4 14 14 14 26 26 26 5 5 5 15 15 15 27 27 27 1 1 1 16 16 16 28 28 28 6 6 6 13 13 13 29 29 29 7 7 7 13 13 13 30 30 30 8 8 18 18 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 12 12 12 17 17 17 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 13 14 24 16 21 28 12 18 19 12 15 25 14 16 26 15 17 27 13 20 29 13 22 30 18 23 31 17 32 33 19 35 36 2 18 19 2 18 19 2 18 19 3 15 25 3 15 25 3 15 25 6 20 29 6 20 29 6 20 29 7 22 30 7 22 30 7 22 30 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 1 21 28 1 21 28 1 21 28 9 32 33 9 32 33 9 32 33 8 23 31 8 23 31 8 23 31 10 35 36 10 35 36 10 35 36 11 42 11 42 11 167.5951 -64.6225 52.9185 66.1242 -167.4919 -51.5366 -164.032 -44.0714 77.4233 5.7185 125.4729 -115.9026 -55.4748 -177.699 64.7261 48.9888 167.5586 -71.8455 -43.5338 81.3597 -162.0484 -63.3628 63.7141 -179.4204 -125.3231 -3.646 114.475 -44.6053 -163.2047 78.0651 54.9505 176.782 -67.1231 -153.0097 91.0829 -35.014 82.51 -33.3975 -159.4944 -36.2483 -152.1557 81.7474 176.1151 56.5127 -63.1078 -58.8099 -178.4124 61.9672 58.313 -61.2894 179.0901 -173.6262 64.1391 -55.7219 -61.1959 176.5693 56.7083 65.1111 -57.1237 -176.9847 -176.7538 59.1383 -62.8137 70.4846 -53.6233 -175.5752 -57.061 178.8311 56.8791 65.5513 -175.4149 -55.4658 -173.2537 -54.2199 65.7292 -52.9054 66.1285 -173.9224 -62.9954 178.9747 59.0503 174.9692 56.9393 -62.985 55.2462 -62.7837 177.292 179.8872 60.3063 -63.2763 -60.2537 -179.8347 56.5828 58.8389 -60.7421 175.6754 75.0464 -167.7792 -49.1265 -165.212 -48.0376 70.6151 -40.9607 76.2137 -165.1336 -172.2182 66.7296 -51.414 -46.2132 -167.2653 74.5911 72.8274 -48.2248 -166.3684 -6.3215 -124.5719 115.5022 117.1696 -1.0808 -121.0067 -120.9935 120.7561 0.8302 3.2356 -175.9215 126.2628 -52.8942 -115.5665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,21,22,20,17,19,16,15,14,18,12,13,11,9,10,8,7,5,4,3,6,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s14;s5s15;s1s16;s6s13;s7s13;s8s18;s9s17;s10s19;s11s20;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s3;s4;s5;s6;s7;s23;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.623385 0.000000 3.665759 2.585080 0.000000 4.116727 5.195882 2.895132 0.000000 3.676488 6.400276 4.801953 2.903138 0.000000 2.590801 3.672320 4.436467 5.224589 5.662426 0.000000 2.531713 3.688848 5.196494 6.485761 6.137496 2.731682 0.000000 5.241078 2.790964 4.670221 6.868138 8.313597 3.662913 4.567534 0.000000 2.745872 6.109305 6.277507 6.104561 4.248186 4.501933 3.457563 7.568381 0.000000 4.543291 4.309516 6.211575 8.085806 7.706793 5.321960 2.788674 5.683052 5.071211 0.000000 6.318808 5.060963 6.190168 7.551223 9.053083 3.946617 5.883186 2.662902 8.425696 7.730556 0.000000 1.429641 2.382029 2.411965 3.753750 4.161789 2.922981 2.955793 4.480277 4.043858 4.396501 5.983144 0.000000 2.393179 1.431556 2.968766 4.923619 5.639328 2.448608 2.451071 3.078432 4.833235 3.867851 4.865968 1.536273 0.000000 2.429474 2.897367 1.425244 2.398889 3.760015 3.440923 4.363363 4.786942 5.038466 5.879411 5.977321 1.531995 2.539246 0.000000 2.876197 4.323434 2.410912 1.428239 2.409926 4.481878 5.264266 6.307666 4.907019 6.739695 7.316775 2.522837 3.891855 1.529436 0.000000 2.430601 5.132618 3.758569 2.411451 1.425131 4.282799 4.956273 6.909254 3.755690 6.734018 7.661016 2.889071 4.298100 2.520080 1.528745 0.000000 1.429809 4.754056 4.149249 3.759474 2.425990 3.831612 3.735100 6.594959 2.389028 5.431019 7.580927 2.377588 3.701606 2.885989 2.519912 1.531415 0.000000 2.964834 2.422723 3.578026 5.101179 6.076057 1.429510 2.989015 2.440565 5.348082 5.022172 3.468577 2.565183 1.563473 2.998734 4.377123 4.652632 4.303392 0.000000 2.862695 2.437618 4.380807 6.250420 6.415808 3.042683 1.431157 3.672072 4.513863 2.442260 5.544491 2.536250 1.561733 3.911901 5.056920 5.172965 4.152035 2.583224 0.000000 4.379835 3.047068 4.759939 6.527836 7.612452 2.410909 3.618199 1.414705 6.508663 5.330271 2.431035 3.975722 2.636477 4.447256 5.882125 6.188667 5.769248 1.540978 3.119785 0.000000 2.384367 5.991305 5.618442 4.924545 2.970868 4.275115 4.053210 7.507616 1.416162 5.939528 8.191200 3.691404 4.761636 4.285536 3.878533 2.528315 1.525066 5.131547 4.903856 6.476652 0.000000 3.524863 3.018712 4.793269 6.758856 6.665625 4.474008 2.376704 4.839089 4.725397 1.420075 6.977887 3.092180 2.632363 4.523250 5.446214 5.622048 4.480315 3.991883 1.533432 4.551386 5.284854 0.000000 5.259946 4.413516 5.682308 7.011967 8.201628 2.822154 4.705902 2.369784 7.249798 6.711857 1.227085 5.065276 3.945428 5.270699 6.597599 6.795137 6.558813 2.504611 4.505334 1.517850 7.095497 5.993730 0.000000 2.073792 2.609757 2.613219 4.113003 4.275797 3.948741 3.332332 5.122669 4.188690 4.054794 6.909442 1.097933 2.167485 2.145871 2.778714 3.248578 2.609031 3.512878 2.765103 4.790925 3.980922 2.726960 6.010107 0.000000 2.765201 3.258944 2.042966 2.497982 4.132763 2.956252 4.570191 4.482563 5.365733 6.450773 5.217987 2.199786 2.787611 1.092998 2.119736 2.826923 3.353294 2.626876 4.243197 4.033164 4.533213 5.148466 4.578948 3.079531 0.000000 3.406530 4.552274 2.592041 2.032004 2.588124 5.324979 5.669568 6.863579 5.201255 6.717160 8.151435 2.895543 4.315671 2.179763 1.096959 2.172518 2.887591 5.095285 5.347478 6.564974 4.294588 5.431525 7.430682 2.716704 3.033870 0.000000 2.740189 5.466326 4.165222 2.562194 2.037966 3.940785 5.145565 6.830802 4.041655 7.266256 7.195589 3.351555 4.536283 2.847110 2.152380 1.097131 2.171169 4.513961 5.482472 5.998720 2.733796 6.182407 6.367562 3.979073 2.718460 3.056863 0.000000 2.059480 4.855464 4.283272 4.161241 2.676153 4.642874 3.997919 7.025309 2.603302 5.112422 8.314586 2.610481 3.982917 3.269074 2.817108 2.180314 1.098439 4.909372 4.258236 6.334414 2.136388 4.196751 7.293116 2.357899 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2.059671 7.152779 2.730408 2.672521 4.193545 4.825264 4.950867 3.746801 4.221049 2.226993 4.914557 4.450209 1.099181 6.394000 2.189757 4.902182 4.579599 5.552634 3.322501 4.801474 2.943717 4.916090 5.341313 4.960080 3.474883 0.000000 4.215267 3.507194 6.014891 7.823093 7.504102 5.320262 3.211842 4.575215 4.875153 2.113927 7.045610 4.065835 3.379516 5.566927 6.415169 6.453616 5.176450 4.646053 2.207930 4.814465 5.582936 1.105648 6.333315 3.817269 6.070601 6.294731 6.882268 4.932711 5.467435 2.300670 4.492487 6.565696 5.872918 3.767060 1.784723 0.000000 3.844723 2.050326 1.000187 3.876089 5.522239 4.138327 5.007356 3.949707 6.492259 5.701630 5.314926 2.401080 2.599376 2.026737 3.136954 4.404852 4.513525 3.043639 4.084486 4.081696 5.974447 4.667131 4.870550 2.416612 2.734521 3.124651 4.823677 4.410254 2.469138 4.583491 4.931130 6.644563 6.297318 2.672462 4.099695 5.327499 0.000000 4.720333 5.358988 2.553803 0.991463 3.770541 5.520057 6.857557 7.082862 6.945880 7.558427 7.667395 4.066356 5.180377 2.620291 2.006590 3.276281 4.493275 5.278587 6.560981 6.693037 5.851567 7.088205 7.074758 4.294145 2.878333 2.399601 3.530262 4.655274 4.533373 7.354831 7.467547 6.012110 6.136894 6.066215 6.482673 8.030927 3.506298 0.000000 4.413199 6.853695 4.914668 2.395140 0.992804 6.544538 6.960262 8.908666 5.210484 7.014452 9.885726 4.731103 6.242470 4.011892 2.540202 1.992519 3.272750 6.746201 7.080795 8.313492 3.977780 7.193130 8.993329 4.851231 4.295784 2.798154 2.444918 3.526830 6.470980 8.123612 8.738729 3.572876 4.409909 7.767520 6.641534 8.261960 5.648107 3.279917 0.000000 2.999703 3.968056 4.691788 5.811890 6.250878 1.006948 1.848247 4.011328 5.372058 4.380059 4.771716 3.189320 2.572432 3.779800 4.935683 4.830095 4.394827 1.984732 2.612959 2.753535 4.898685 4.035504 3.538141 4.194030 3.267255 5.659211 4.433961 5.117005 2.863319 2.966079 2.523064 5.896659 4.390913 4.123848 4.565778 4.763211 4.658807 6.135428 6.732912 0.000000 1.773224 3.972651 4.984885 5.784241 5.323095 2.896071 1.011756 4.986939 3.356634 2.451540 6.508999 2.648558 2.605423 3.828131 4.562156 4.080170 3.040134 3.243936 1.978880 4.181503 3.238700 2.636233 5.366620 3.319558 3.812275 5.026586 4.021654 3.628565 4.096800 2.867471 3.865557 4.331415 2.956014 4.478831 3.184054 3.566811 4.867899 6.285502 6.054631 2.128657 0.000000 5.874022 4.991037 5.433600 7.148576 8.642246 2.685498 4.842831 3.446917 8.597978 7.296078 2.083878 5.367341 4.352355 5.322671 6.743262 7.207856 7.215197 2.819867 4.926178 2.255150 8.021680 6.486433 1.108568 6.284541 4.614088 7.485175 6.741931 7.827247 2.946827 4.647211 2.619163 8.943081 7.549902 4.553848 6.897452 6.904468 5.363171 7.067163 8.832030 3.315967 5.361611 0.000000 6.261391 3.408340 5.090277 7.801355 9.303451 4.343982 5.255356 1.003853 8.844528 6.825951 2.010686 5.222940 3.832495 5.569519 7.086426 7.915211 7.607219 3.188022 4.379595 2.002544 8.654326 5.522944 2.299927 5.611332 5.513075 7.361799 7.927463 7.757446 3.304042 3.747724 2.714674 9.634392 8.579633 2.457000 5.731411 5.531182 4.440072 7.491473 9.577010 4.734781 5.915326 3.406279 0.000000 2.637877 5.277362 6.114392 6.311178 4.723790 5.455072 3.444207 7.041046 1.004282 1.862796 8.954397 3.728835 4.381028 4.949627 4.952497 4.102218 2.577374 5.559976 3.733195 6.584796 2.046357 3.016712 7.898596 3.674768 5.370243 4.979389 4.523952 2.603642 6.216464 4.699679 6.337061 2.904698 2.556787 6.047017 3.100418 3.881816 6.000167 6.954327 5.679386 4.805720 2.701985 7.993567 8.027006 0.000000 3.556314 4.897807 6.689747 7.702514 6.750821 5.063163 2.381344 5.921660 3.294803 0.991737 7.941638 4.259549 4.021725 5.731123 6.316683 5.789537 4.360522 5.059251 2.660483 5.546942 4.131720 2.017749 6.937904 4.360995 6.000326 6.437041 6.009429 4.470114 6.001360 3.184991 4.989838 5.134569 4.169270 5.326333 2.884884 2.417006 6.315487 8.183518 7.630794 4.213524 2.409189 7.150005 6.910090 2.370214 0.000000 0.3590819 0.1873640 0.1443822 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14711 LenP2D= 46371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.75803806218 -1295.92078629738 -0.162748235196 -1296.16780106465 -0.247014767270 -1295.54157617925 0.626224885399 -1296.17794520410 -0.636369024857 -1296.24425205855 -0.066306854449 -1296.24496894568 -0.000716887130 -1296.24515183665 -0.000182890969 -1296.24515813651 -0.000006299858 -1296.24494865809 0.000209478419 -1296.24494910552 -0.000000447425 -1296.24494897625 0.000000129261 -1296.24494925523 -0.000000278974 -1296.24494927312 -0.000000017892 -1296.24494927362 -0.000000000502 -1296.24494927367 -0.000000000045 -1296.24494927370 -0.000000000028 -1296.24494927 17 1.292604773268e+03 -7.803349658745e+03 2.834741722020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368750. IVT= 248800 IEndB= 248800 NGot= 2818572288 MDV= 2108601839 LenX= 2108601839 LenY= 2108526322 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07896774e+00 9.36970057e-01 1.77635486e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 8 8 8 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 0.002057453 0.012406614 -0.010903088 -0.027805434 -0.008614133 0.004986586 -0.008126112 -0.032939047 0.011387699 0.012948992 -0.014605154 -0.017286420 0.021546951 -0.006691697 -0.019550854 0.003108864 -0.026809186 -0.019624671 -0.027176704 0.015341731 -0.029370085 -0.018205740 0.018861701 0.020526122 0.004951207 0.035174399 0.001814049 0.008982333 0.021692041 -0.004221346 -0.021255408 -0.027798541 0.009080778 -0.012014868 -0.016280537 -0.015188206 -0.006645287 0.012551094 0.000441941 0.012884361 0.014599657 -0.004340062 -0.008945453 -0.000332372 -0.011881909 -0.007999067 -0.004824279 0.009904541 0.018181177 -0.011196414 -0.010088723 -0.001334993 0.010192739 0.002880762 0.005426943 -0.001552373 0.004114714 0.000553820 -0.010181386 0.003230016 0.002495612 -0.014146563 -0.000205345 0.001774807 -0.016397066 0.012774727 0.016720417 0.018259170 -0.024758352 0.004802647 0.006923543 0.013481532 -0.003653179 -0.001264425 -0.001966518 0.002596483 0.016055511 0.010168694 0.000122136 -0.002396596 -0.003093223 0.007804917 0.004889480 0.010174364 0.005062649 -0.005730976 0.002086829 -0.008282130 -0.002637207 -0.001741361 -0.001500411 0.009453432 0.002295502 0.003869062 -0.000741288 0.002245832 -0.000294453 -0.013231895 -0.004177357 0.006263843 0.005660901 0.015556749 0.007898575 0.000617755 -0.001122027 -0.001908734 -0.009652929 0.011894449 0.006405205 0.007462364 0.015806146 -0.007863042 -0.010897284 0.012766213 0.009770577 0.007154447 0.013894558 0.005071094 0.022006188 -0.002042060 0.017630380 -0.001936663 -0.002000808 0.005064785 0.003695831 -0.007249180 0.000641736 -0.013905383 0.007758807 -0.014983119 0.004909796 -0.006158688 -0.016642893 0.006855001 -0.002301330 0.035174399 0.012257799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.35694192969 -1296.35696366908 -0.000021739388 -1296.35696276531 0.000000903763 -1296.35696425551 -0.000001490192 -1296.35696425405 0.000000001451 -1296.35696427779 -0.000000023731 -1296.35696427817 -0.000000000387 -1296.35696427821 -0.000000000035 -1296.35696428 8 1.290656669127e+03 -7.762952597868e+03 2.815918743548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368750. IVT= 248800 IEndB= 248800 NGot= 2818572288 MDV= 2108601839 LenX= 2108601839 LenY= 2108526322 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819178 -18.816132 -18.808690 -18.797363 -18.796757 -18.790164 -18.781564 -18.775544 -18.772334 -18.766911 -18.735254 -10.029533 -10.003976 -10.002475 -9.993927 -9.988828 -9.988172 -9.974000 -9.970520 -9.969167 -9.966308 -9.966095 -9.940859 -1.018532 -0.993121 -0.979056 -0.972014 -0.959699 -0.955594 -0.953034 -0.944016 -0.938298 -0.926914 -0.904742 -0.755979 -0.730341 -0.729033 -0.707364 -0.667997 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2.254941 2.315812 2.275506 2.283941 2.238707 2.045806 2.069671 2.025248 2.046604 1.971001 1.994910 1.765525 1.518025 1.637670 1.692127 1.680090 1.778384 1.847146 1.874405 1.803401 1.801163 1.792786 1.759500 1.707573 1.991463 1.609027 1.920091 1.690291 1.914841 1.968174 1.624249 1.998777 1.983809 1.903866 1.778150 1.824212 1.776636 1.654666 2.055206 1.862122 1.830468 2.296107 2.157840 2.220470 1.815630 2.059782 2.068171 2.151724 1.999792 2.464783 2.098764 2.063537 2.258507 1.578207 1.787381 1.671997 1.838723 1.553026 1.777657 1.997121 1.741358 1.990296 2.087346 2.075460 1.957116 2.157727 2.152981 1.891922 1.901342 2.152600 2.002792 2.018542 2.557904 2.413208 2.333571 2.248695 2.169989 2.177922 2.204812 2.147130 2.255038 2.073067 2.157884 2.200079 2.245405 2.382238 2.459256 2.487007 2.437892 2.447883 2.516512 2.394588 2.438612 2.444756 2.465335 2.523011 2.480233 2.624611 2.523871 2.627837 2.699348 2.584744 2.737338 2.774505 2.853853 2.721346 2.731655 2.707923 3.021734 2.938112 2.637033 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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0.000031155 0.000016739 0.000016874 -0.000012798 0.000017471 320.12179999999984 AuxInfo=1/0/N:23,21,22,20,17,19,16,15,14,18,12,13,11,9,10,8,7,5,4,3,6,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s14;s5s15;s1s16;s6s13;s7s13;s8s18;s9s17;s10s19;s11s20;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s3;s4;s5;s6;s7;s23;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000152120 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:23,21,22,20,17,19,16,15,14,18,12,13,11,9,10,8,7,5,4,3,6,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s14;s5s15;s1s16;s6s13;s7s13;s8s18;s9s17;s10s19;s11s20;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s3;s4;s5;s6;s7;s23;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31021.inp" -scrdir="/scratch/" chk=000152120-Freq.chk nprocshared=12 mem=21GB #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 000152120 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000105 0.134551 0.023854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.964027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2360.0202034167 274 640 274 91 91 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,21,22,20,17,19,16,15,14,18,12,13,11,9,10,8,7,5,4,3,6,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s14;s5s15;s1s16;s6s13;s7s13;s8s18;s9s17;s10s19;s11s20;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s3;s4;s5;s6;s7;s23;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634014 0.000000 3.765013 2.908522 0.000000 4.173732 5.500504 2.953827 0.000000 3.717610 6.456574 4.912093 2.864622 0.000000 3.271382 3.789568 4.080340 5.307422 6.197981 0.000000 2.611506 3.790208 5.261091 6.460803 6.267493 2.719878 0.000000 5.377410 2.612779 4.640607 7.296606 8.561273 3.747654 4.330525 0.000000 3.010318 6.028043 6.474325 6.206909 4.223610 5.972767 4.214430 7.874741 0.000000 3.095538 4.390801 6.090489 7.103260 6.136837 5.102470 2.639182 5.822347 2.861917 0.000000 6.897608 4.810458 5.648026 7.971865 9.724113 4.169932 5.886627 2.638707 9.672143 7.977032 0.000000 1.469798 2.361123 2.488450 3.817039 4.239690 3.122545 3.085497 4.394681 4.225099 3.683709 6.022063 0.000000 2.484737 1.481135 3.058155 5.091253 5.763895 2.542713 2.480477 2.932516 5.104415 3.661272 4.792015 1.554335 0.000000 2.456750 3.142093 1.474418 2.484750 3.836395 3.332057 4.296938 4.940767 5.228566 5.184039 6.021206 1.541372 2.613938 0.000000 2.862238 4.407400 2.447421 1.465885 2.470132 4.605256 5.264080 6.443438 4.951101 5.671766 7.533677 2.505504 3.935401 1.538891 0.000000 2.438306 5.215290 3.828781 2.408815 1.461594 4.748769 4.970174 7.171965 3.869267 5.231462 8.302933 2.924272 4.397237 2.551721 1.541852 0.000000 1.494342 4.711250 4.258918 3.769369 2.425413 4.602097 3.983156 6.742745 2.465556 3.762212 8.250431 2.448252 3.815465 2.947836 2.503761 1.541136 0.000000 3.365609 2.470215 3.271692 5.267284 6.413615 1.456977 2.946002 2.518375 6.204352 4.922717 3.532424 2.616740 1.573090 2.955252 4.448164 4.965195 4.734719 0.000000 2.772214 2.502570 4.580347 6.334221 6.430498 3.113493 1.485698 3.384094 4.623850 2.525211 5.455119 2.574198 1.562953 3.948810 5.056116 5.133211 4.141385 2.583533 0.000000 4.730182 3.030610 4.512286 6.773993 7.965209 2.438224 3.530559 1.465748 7.344779 5.574369 2.411285 4.005836 2.608372 4.465743 5.982023 6.517751 6.167187 1.569565 3.059877 0.000000 2.420991 5.907224 5.747852 5.026103 3.022963 5.337188 4.236593 7.744422 1.458812 3.726892 9.245692 3.741144 4.863373 4.380142 3.926062 2.621404 1.525648 5.731882 4.763941 7.057020 0.000000 3.116692 3.081331 5.232584 6.814105 6.432542 4.581557 2.506275 4.526080 3.993461 1.471518 6.861138 3.082097 2.646560 4.615284 5.396135 5.361313 4.086829 4.021071 1.572429 4.523633 4.552369 0.000000 5.844148 4.293905 5.126782 7.241465 8.773386 2.960643 4.767787 2.430844 8.586727 7.016541 1.258938 5.132644 3.929380 5.217166 6.722263 7.328101 7.227058 2.532113 4.529461 1.524091 8.133247 6.029033 0.000000 2.106336 2.320759 2.707892 4.118369 4.326572 4.182311 3.744484 4.773646 4.187529 3.590105 6.685450 1.113969 2.135188 2.163080 2.727869 3.259879 2.623044 3.478180 2.941108 4.695592 3.942492 2.912238 5.915318 0.000000 2.740543 3.696131 2.109484 2.679695 4.191190 2.660456 4.226952 4.957132 5.620872 5.613897 5.601701 2.186420 2.893518 1.106311 2.169135 2.837628 3.395818 2.671100 4.170576 4.198102 4.635950 5.117032 4.711307 3.089686 0.000000 3.288205 4.385788 2.639808 2.119928 2.678213 5.391418 5.712197 6.699516 4.991786 5.664490 8.054278 2.771782 4.213551 2.165586 1.113326 2.173211 2.749367 5.005508 5.281053 6.461876 4.191214 5.339986 7.325870 2.524033 3.078556 0.000000 2.673654 5.600864 4.169589 2.630225 2.127965 4.316915 4.883868 7.226786 4.288584 5.613872 8.059521 3.312873 4.586482 2.810214 2.171968 1.111125 2.188533 4.832718 5.301460 6.373267 2.906019 5.782221 7.022745 3.939613 2.643918 3.087815 0.000000 2.122132 4.579173 4.291623 4.055438 2.696505 5.309568 4.477714 6.879843 2.562128 3.682273 8.630517 2.614504 3.993902 3.241902 2.705041 2.179144 1.111888 5.165268 4.311600 6.532994 2.148326 3.916053 7.697080 2.295360 3.972284 2.478553 3.102851 0.000000 3.796039 2.646585 2.540218 4.682735 6.293462 2.063443 3.959638 2.872063 6.773356 5.752501 3.450693 2.808146 2.178177 2.578738 4.095462 4.892172 4.971283 1.104536 3.519516 2.193529 6.145105 4.813277 2.671489 3.611567 2.245465 4.671353 4.772478 5.362884 0.000000 3.845737 2.758307 5.187318 7.216117 7.505144 3.427833 2.069491 2.778639 5.626759 3.249954 4.930939 3.514403 2.179715 4.764155 6.002405 6.179356 5.240050 2.774010 1.103234 2.630881 5.832639 2.190830 4.115284 3.854532 4.902515 6.228897 6.292139 5.395915 3.761989 0.000000 4.817724 3.611734 5.362628 7.430916 8.291695 2.597644 3.033289 2.111830 7.138088 5.199842 3.088334 4.382977 2.954960 5.086484 6.535189 6.845422 6.307834 2.188999 2.824732 1.109697 6.983749 4.294283 2.148678 5.083467 4.798744 7.031058 6.656991 6.722573 3.086912 2.196465 0.000000 3.374261 6.796869 6.320729 5.121055 2.623360 6.265106 5.333511 8.742684 2.063037 4.697772 10.191941 4.576355 5.831636 4.988142 4.211957 2.788247 2.151631 6.679873 5.833341 8.063589 1.101781 5.551428 9.090515 4.684154 5.264969 4.402979 3.124158 2.576374 6.989958 6.912402 8.040290 0.000000 2.562245 6.173423 6.024088 5.287071 3.559213 4.889303 3.931311 7.695600 2.139812 4.008669 8.967768 4.005354 4.940219 4.575679 4.315044 2.966564 2.165056 5.548952 4.774055 6.826983 1.112927 4.849397 7.791480 4.472716 4.568204 4.817248 2.822514 3.061888 6.027627 5.777109 6.666697 1.800199 0.000000 4.434838 1.015489 3.538488 6.277283 7.396724 3.902996 4.081917 1.695194 6.851444 4.959013 4.055255 3.238964 2.018961 3.911304 5.284393 6.107520 5.625640 2.483479 2.800019 2.484776 6.761758 3.572488 3.700722 3.325987 4.281014 5.332345 6.391156 5.559563 2.698884 2.649321 3.125321 7.694752 6.932174 0.000000 3.031098 2.768384 4.684264 6.260483 5.919908 4.939794 3.286345 4.769780 3.967424 2.059671 7.152779 2.730408 2.672522 4.193545 4.825264 4.950867 3.746801 4.221050 2.226993 4.914558 4.450210 1.099182 6.394000 2.189757 4.902182 4.579599 5.552634 3.322501 4.801475 2.943717 4.916090 5.341313 4.960080 3.474883 0.000000 4.215267 3.507193 6.014891 7.823093 7.504101 5.320262 3.211842 4.575215 4.875153 2.113927 7.045610 4.065835 3.379515 5.566928 6.415169 6.453615 5.176450 4.646053 2.207930 4.814466 5.582936 1.105648 6.333315 3.817269 6.070600 6.294730 6.882268 4.932711 5.467434 2.300670 4.492487 6.565695 5.872918 3.767060 1.784723 0.000000 3.844723 2.050326 1.000187 3.876089 5.522239 4.138327 5.007356 3.949707 6.492259 5.701629 5.314926 2.401080 2.599375 2.026737 3.136954 4.404852 4.513524 3.043637 4.084485 4.081695 5.974447 4.667131 4.870550 2.416612 2.734520 3.124651 4.823676 4.410254 2.469137 4.583490 4.931129 6.644562 6.297317 2.672462 4.099695 5.327499 0.000000 4.720333 5.358988 2.553804 0.991463 3.770542 5.520057 6.857557 7.082862 6.945881 7.558427 7.667395 4.066357 5.180377 2.620291 2.006590 3.276282 4.493275 5.278587 6.560981 6.693037 5.851567 7.088205 7.074758 4.294146 2.878333 2.399602 3.530262 4.655274 4.533374 7.354831 7.467547 6.012110 6.136894 6.066215 6.482674 8.030927 3.506298 0.000000 4.413199 6.853695 4.914669 2.395140 0.992804 6.544538 6.960262 8.908666 5.210485 7.014452 9.885726 4.731103 6.242471 4.011892 2.540202 1.992519 3.272749 6.746200 7.080795 8.313493 3.977780 7.193130 8.993329 4.851231 4.295784 2.798155 2.444918 3.526830 6.470980 8.123612 8.738728 3.572877 4.409909 7.767519 6.641534 8.261960 5.648107 3.279916 0.000000 2.999703 3.968055 4.691788 5.811889 6.250878 1.006948 1.848247 4.011328 5.372058 4.380059 4.771716 3.189319 2.572432 3.779800 4.935683 4.830095 4.394827 1.984732 2.612960 2.753535 4.898685 4.035504 3.538141 4.194030 3.267254 5.659210 4.433960 5.117005 2.863318 2.966079 2.523064 5.896658 4.390913 4.123848 4.565778 4.763211 4.658806 6.135428 6.732911 0.000000 1.773224 3.972650 4.984885 5.784242 5.323095 2.896071 1.011756 4.986938 3.356634 2.451539 6.508998 2.648557 2.605422 3.828131 4.562156 4.080169 3.040135 3.243936 1.978880 4.181503 3.238701 2.636232 5.366619 3.319557 3.812275 5.026585 4.021655 3.628565 4.096799 2.867471 3.865556 4.331415 2.956014 4.478830 3.184054 3.566810 4.867898 6.285502 6.054631 2.128657 0.000000 5.874021 4.991037 5.433600 7.148575 8.642246 2.685498 4.842831 3.446917 8.597977 7.296077 2.083878 5.367340 4.352354 5.322671 6.743261 7.207856 7.215197 2.819867 4.926178 2.255149 8.021680 6.486433 1.108568 6.284541 4.614088 7.485174 6.741931 7.827247 2.946826 4.647211 2.619163 8.943080 7.549901 4.553848 6.897452 6.904468 5.363170 7.067163 8.832030 3.315967 5.361610 0.000000 6.261392 3.408341 5.090277 7.801355 9.303452 4.343982 5.255356 1.003853 8.844529 6.825951 2.010686 5.222941 3.832495 5.569520 7.086426 7.915211 7.607219 3.188023 4.379595 2.002544 8.654326 5.522945 2.299927 5.611332 5.513074 7.361799 7.927463 7.757447 3.304042 3.747724 2.714674 9.634392 8.579633 2.457000 5.731412 5.531182 4.440071 7.491473 9.577010 4.734782 5.915325 3.406279 0.000000 2.637877 5.277362 6.114392 6.311179 4.723789 5.455073 3.444208 7.041047 1.004282 1.862797 8.954398 3.728835 4.381028 4.949628 4.952497 4.102218 2.577375 5.559977 3.733196 6.584797 2.046358 3.016712 7.898596 3.674769 5.370243 4.979389 4.523952 2.603643 6.216464 4.699679 6.337061 2.904698 2.556787 6.047017 3.100419 3.881816 6.000167 6.954327 5.679386 4.805720 2.701986 7.993568 8.027007 0.000000 3.556315 4.897806 6.689747 7.702514 6.750821 5.063164 2.381345 5.921660 3.294803 0.991737 7.941638 4.259549 4.021725 5.731124 6.316683 5.789536 4.360523 5.059252 2.660483 5.546942 4.131720 2.017749 6.937904 4.360995 6.000326 6.437041 6.009429 4.470114 6.001360 3.184991 4.989838 5.134569 4.169269 5.326333 2.884884 2.417006 6.315486 8.183518 7.630794 4.213524 2.409189 7.150005 6.910091 2.370214 0.000000 C12H22O11 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,21,22,20,17,19,16,15,14,18,12,13,11,9,10,8,7,5,4,3,6,2,1/CRV:1.3,13.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s14;s5s15;s1s16;s6s13;s7s13;s8s18;s9s17;s10s19;s11s20;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s3;s4;s5;s6;s7;s23;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3590819 0.1873640 0.1443822 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= 16653 NPrTT= 84804 LenC2= 14711 LenP2D= 46371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.96092876265 -1295.96992814613 -0.008999383485 -1293.47284400342 2.497084142714 -1295.95936616086 -2.486522157442 -1294.05838131223 1.900984848635 -1296.31837139342 -2.259990081198 -1296.33189666216 -0.013525268733 -1296.35618966268 -0.024293000528 -1296.35721179294 -0.001022130256 -1296.35725721490 -0.000045421962 -1296.35727055749 -0.000013342590 -1296.35695505289 0.000315504600 -1296.35693518283 0.000019870064 -1296.35696190493 -0.000026722106 -1296.35696279269 -0.000000887751 -1296.35696304710 -0.000000254417 -1296.35696307503 -0.000000027931 -1296.35696307567 -0.000000000639 -1296.35696307607 -0.000000000401 -1296.35696307605 0.000000000022 -1296.35696308 20 1.290656762298e+03 -7.762952971465e+03 2.815919042674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720369206. IVT= 249256 IEndB= 249256 NGot= 2818572288 MDV= 2108601383 LenX= 2108601383 LenY= 2108525866 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133175. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.98D+02 3.71D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 5.67D+01 1.85D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.48D-01 3.13D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.81D-05 8.74D-04. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.19D-08 7.72D-06. 6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D-12 8.65D-08. 1 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 7.36D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-15 Solved reduced A of dimension 637 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.629 7.155 163.606 -8.063 0.249 138.068 297.638 20.520 258.046 -23.302 -5.613 258.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4845.200S Sat Sep 2 13:20:17 2017 -18.81918 -18.81613 -18.80866 -18.79737 -18.79674 -18.79017 -18.78157 -18.77554 -18.77232 -18.76692 -18.73525 -10.02953 -10.00398 -10.00247 -9.99393 -9.98885 -9.98817 -9.97401 -9.97051 -9.96916 -9.96630 -9.96609 -9.94086 -1.01853 -0.99312 -0.97905 -0.97201 -0.95970 -0.95559 -0.95303 -0.94401 -0.93830 -0.92691 -0.90474 -0.75598 -0.73034 -0.72903 -0.70737 -0.66800 -0.63535 -0.61600 -0.60242 -0.57156 -0.56910 -0.55297 -0.54610 -0.51696 -0.50597 -0.49614 -0.48462 -0.48366 -0.47629 -0.47184 -0.46621 -0.45832 -0.44473 -0.43733 -0.43384 -0.41908 -0.41839 -0.41331 -0.40768 -0.40303 -0.39260 -0.38867 -0.37943 -0.37391 -0.36759 -0.36536 -0.35825 -0.34627 -0.34129 -0.33694 -0.32669 -0.31252 -0.30917 -0.30702 -0.29673 -0.29199 -0.28699 -0.27887 -0.26662 -0.26224 -0.25597 -0.25231 -0.25020 -0.24272 -0.23632 -0.23134 -0.22202 -0.20457 -0.12211 -0.03714 0.00000 0.00598 0.03772 0.04342 0.05138 0.06096 0.06678 0.07568 0.07919 0.08344 0.08641 0.08886 0.09033 0.09626 0.10246 0.10570 0.11501 0.11660 0.12595 0.12776 0.12903 0.13512 0.13839 0.14612 0.14914 0.15162 0.15872 0.16324 0.16915 0.17184 0.18544 0.18805 0.19161 0.19957 0.21140 0.21459 0.22343 0.22760 0.23346 0.23685 0.24193 0.25462 0.26737 0.27039 0.28082 0.28606 0.29698 0.31008 0.32129 0.32377 0.32844 0.33707 0.34455 0.34783 0.36050 0.36921 0.37404 0.38354 0.38449 0.39089 0.39129 0.40582 0.41757 0.42116 0.43574 0.44356 0.45263 0.46131 0.47641 0.48131 0.49503 0.49876 0.51313 0.53267 0.53742 0.54782 0.55231 0.57321 0.59241 0.59932 0.60762 0.62995 0.63286 0.64198 0.65540 0.67864 0.68893 0.69696 0.71808 0.73010 0.73530 0.74744 0.75897 0.77033 0.78831 0.80254 0.81286 0.81604 0.81837 0.82336 0.82745 0.84276 0.85917 0.86643 0.87580 0.88302 0.89134 0.89626 0.90358 0.92005 0.92285 0.94243 0.95253 0.95543 0.97445 0.98031 0.99104 0.99992 1.01476 1.02557 1.03448 1.04449 1.05961 1.06418 1.07196 1.07906 1.08800 1.11347 1.11555 1.12688 1.13307 1.14478 1.16020 1.17431 1.18497 1.19229 1.21403 1.23227 1.24922 1.26188 1.28681 1.31256 1.32615 1.38667 1.41725 1.43832 1.52880 1.58195 1.62470 1.68173 1.70643 1.72332 1.73194 1.75938 1.77319 1.79762 1.83339 1.85535 22.37016 22.44087 22.47495 22.52740 22.55071 22.56759 22.59354 22.60778 22.61511 22.64677 22.64775 22.67992 41.43496 41.44198 41.47351 41.47673 41.49726 41.51202 41.53422 41.54479 41.54864 41.56153 41.58902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O 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 -0.371330 -0.482133 -0.478512 -0.459164 -0.459090 -0.425648 -0.479537 -0.517702 -0.455406 -0.465267 -0.206857 -0.067548 0.134828 -0.158209 -0.192197 -0.094422 -0.013787 -0.188154 -0.207249 -0.158981 -0.392139 -0.344073 -0.091354 0.240237 0.285245 0.218619 0.231857 0.227948 0.288817 0.271176 0.263993 0.256155 0.180513 0.384174 0.245276 0.223821 0.372319 0.370440 0.368910 0.358755 0.401974 0.240911 0.388906 0.381611 0.372275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O O O C C C C C C C C C C C C -0.371330 -0.097959 -0.106193 -0.088725 -0.090180 -0.066893 -0.077563 -0.128796 -0.073795 -0.092993 -0.206857 0.172689 0.134828 0.127036 0.026422 0.137435 0.214161 0.100663 0.063927 0.105012 0.044528 0.125024 0.149557 0.00000 -1.75326140e+00 2.68806470e-01 1.88358142e-01 1.99629342e+02 7.15512508e+00 1.63606484e+02 -8.06263636e+00 2.48983674e-01 1.38067931e+02 -9.4742 -0.0006 -0.0005 0.0003 2.2327 9.7212 32.6305 46.3963 53.0556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2905 46.3273 53.0333 67.3285 77.4078 93.9523 107.6175 115.7984 136.1321 147.0079 158.3935 164.6380 176.4488 187.8312 207.9277 213.9238 225.1829 236.5376 254.1720 260.4416 274.2368 292.6517 309.5229 329.0576 336.5709 370.6221 375.5240 378.4158 402.9066 419.0448 422.2663 430.0106 442.1458 459.8311 468.1953 488.1868 521.6690 550.6438 566.4209 573.5905 588.4582 593.9838 614.5890 638.4550 657.4578 705.7867 729.3316 758.2769 812.7622 840.6480 853.2599 886.8667 901.3207 938.6645 953.5445 960.7872 963.4004 979.2208 991.7644 999.1053 1007.3653 1012.6148 1024.0415 1029.3276 1037.8914 1045.2697 1047.5877 1058.6922 1074.6699 1082.9349 1086.5518 1126.1081 1141.9218 1151.0053 1180.9980 1186.1077 1202.6727 1205.4272 1222.4316 1232.2259 1235.2606 1249.5564 1271.1889 1287.1665 1290.1696 1298.7614 1313.3276 1318.7927 1324.7792 1333.6805 1339.7264 1343.4647 1355.9499 1359.7210 1363.2075 1367.7884 1373.1928 1378.2886 1387.1847 1398.9451 1400.5201 1406.7175 1418.9443 1459.8632 1467.4512 1478.4365 1605.4699 2937.0797 2939.8412 2952.6118 2966.8620 2981.3260 2985.7041 3008.8764 3019.1321 3025.7488 3042.8241 3051.4090 3089.5435 3114.7489 3133.0438 3224.5117 3284.2625 3307.8997 3346.9941 3395.2223 3543.5585 3550.9748 3562.6379 6.6699 7.0036 7.2305 4.8573 6.4470 4.7250 7.8131 6.4465 5.8504 5.6503 4.6675 5.0084 3.8140 4.8019 4.7869 3.6598 3.5429 4.2917 4.9664 5.4913 3.5699 2.4030 5.1466 5.7242 6.5742 5.2196 4.0948 2.5879 3.8315 1.8633 1.7524 2.0163 2.0279 1.8948 2.6591 2.4344 4.2723 4.7408 3.6394 3.3615 1.2507 2.3818 3.6521 1.2736 3.5059 1.1412 3.7923 3.4681 1.2257 2.7053 2.0521 3.2318 1.4777 3.5514 2.7733 2.9964 4.2768 3.7797 4.7930 4.8745 3.2559 3.0869 4.1426 3.4910 4.8616 3.8083 3.1754 3.0934 3.5021 3.2736 4.3159 2.4119 3.7262 1.7258 1.2907 1.3371 1.2678 1.2228 1.1478 1.2488 1.2289 1.2313 1.2056 1.1827 1.1917 1.3347 1.2323 1.1926 1.2056 1.2548 1.2334 1.1711 1.3500 1.2893 1.2722 1.2630 1.4489 1.2015 1.2557 1.5123 1.2713 1.4180 1.1943 1.2928 1.0856 1.0855 7.8648 1.0822 1.0709 1.0823 1.0823 1.0819 1.0853 1.0689 1.0915 1.0866 1.0869 1.0847 1.0920 1.0980 1.0675 1.0650 1.0650 1.0696 1.0643 1.0676 1.0656 1.0653 1.0658 0.0041 0.0089 0.0120 0.0130 0.0228 0.0246 0.0533 0.0509 0.0639 0.0719 0.0690 0.0800 0.0700 0.0998 0.1219 0.0987 0.1058 0.1415 0.1890 0.2195 0.1582 0.1213 0.2905 0.3652 0.4388 0.4224 0.3402 0.2183 0.3665 0.1928 0.1841 0.2197 0.2336 0.2361 0.3434 0.3418 0.6850 0.8469 0.6880 0.6516 0.2552 0.4951 0.8128 0.3059 0.8929 0.3349 1.1885 1.1749 0.4771 1.1264 0.8803 1.4977 0.7073 1.8436 1.4857 1.6297 2.3387 2.1353 2.7776 2.8668 1.9467 1.8649 2.5595 2.1793 3.0856 2.4515 2.0532 2.0428 2.3830 2.2619 3.0021 1.8021 2.8628 1.3471 1.0607 1.1083 1.0804 1.0468 1.0106 1.1171 1.1048 1.1328 1.1479 1.1545 1.1687 1.3264 1.2523 1.2221 1.2466 1.3150 1.3044 1.2454 1.4625 1.4044 1.3929 1.3922 1.6098 1.3447 1.4237 1.7438 1.4692 1.6533 1.4167 1.6233 1.3774 1.3979 11.9438 5.5006 5.4532 5.5593 5.6128 5.6656 5.7001 5.7018 5.8618 5.8613 5.9294 5.9504 6.1412 6.2762 6.1739 6.5242 6.7683 6.8959 7.0244 7.2507 7.8834 7.9147 7.9700 2.1554 0.4435 1.6558 0.7043 0.9564 3.3827 3.1856 4.8367 12.5390 0.9114 18.0154 2.7045 0.1760 12.4967 0.3172 23.8316 20.5614 30.6969 12.6096 4.6205 28.6037 164.5234 5.5500 9.3041 7.6054 11.0697 44.9396 101.7060 11.4678 62.1308 27.5550 99.8552 99.7511 61.6689 46.7059 56.0940 8.9425 1.4141 9.6546 37.1094 54.3391 50.1956 14.2598 126.0703 58.0186 43.8777 38.5352 26.1969 140.2190 102.3518 38.5697 38.8994 78.7884 13.7658 67.8015 78.8711 38.8058 15.2290 85.3476 58.6773 80.8934 58.1187 59.3354 70.2460 13.0641 24.1218 70.4350 57.2342 81.0022 4.2581 17.7358 17.4011 6.8470 21.1669 17.6843 7.3968 15.9264 11.0291 16.7849 33.5633 6.5600 48.2789 14.8412 33.2333 11.9528 13.2129 9.6804 53.8940 8.5673 12.3779 5.8704 30.6091 32.8625 7.0827 32.5957 33.7626 8.7451 24.1815 24.8362 30.9721 32.0340 7.4802 94.4802 151.7004 5.2639 6.0334 144.3045 8.4570 45.4114 16.5763 4.4234 10.0791 83.0438 39.5263 24.3719 29.2694 11.3137 47.1877 15.4854 11.5974 523.9753 244.7400 182.1311 373.9788 68.0420 119.8257 22.4003 21.2274 21.9943 8 8 8 8 8 8 8 8 8 8 8 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 0.03 0.01 0.03 0.02 0.04 -0.01 -0.06 -0.06 -0.18 0.01 0.00 -0.14 0.03 0.02 0.10 -0.07 -0.07 0.00 0.02 -0.08 -0.10 0.01 0.07 0.05 0.04 0.02 0.28 -0.05 0.12 -0.22 -0.05 0.01 0.17 -0.01 -0.03 -0.03 0.00 -0.01 -0.03 -0.01 -0.02 -0.10 -0.01 -0.02 -0.06 0.04 0.03 0.03 0.02 0.01 0.09 -0.04 -0.03 0.02 0.04 -0.02 -0.08 -0.03 0.00 0.04 0.06 0.06 0.20 0.09 -0.01 -0.13 -0.06 -0.03 0.11 -0.03 -0.08 -0.01 0.02 0.03 -0.12 -0.05 -0.09 -0.04 0.10 0.08 0.00 -0.04 -0.04 0.11 -0.04 -0.02 0.05 0.05 0.02 -0.08 -0.03 -0.03 -0.01 0.06 0.06 0.24 0.12 0.12 0.17 0.03 0.06 0.01 0.25 -0.02 -0.24 0.10 -0.10 0.00 0.04 -0.09 -0.06 -0.02 -0.04 -0.20 0.04 0.02 0.04 -0.06 -0.07 -0.03 0.02 -0.09 -0.10 -0.10 -0.09 0.12 0.00 0.08 0.09 -0.02 0.11 0.05 -0.16 -0.01 -0.26 -0.03 -0.03 0.03 -0.01 -0.11 0.03 0.09 -0.09 0.03 0.14 0.01 0.03 0.05 0.08 0.01 0.05 -0.17 0.05 -0.07 -0.09 0.04 0.02 0.13 -0.05 -0.10 0.06 -0.08 -0.09 0.05 -0.07 -0.16 0.34 -0.10 0.00 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