Gaussian 09 GINC-KIMIK2031 CBGUSER 000138471 EM64L-G09RevD.01 12-Jul-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 224.3515999999999 0 1 AuxInfo=1/0/N:14,7,8,9,10,11,12,6,13,4,5,2,3,1/E:(2,3,4,5,6,7)(10,11)(12,13)/CRV:1.3,9.3/rA:38SiSiSiOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s2;s2;s2;s3;s3;s3;s1;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22153.inp" -scrdir="/scratch/" chk=000138471.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 000138471 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 28 28 28 16 16 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 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 5 6 13 4 7 8 9 5 10 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 36 37 38 1.6753 1.675 1.8832 1.8376 1.6746 1.8815 1.8814 1.8811 1.6746 1.881 1.881 1.8812 1.0939 1.0937 1.0941 1.094 1.094 1.0939 1.094 1.0939 1.094 1.094 1.0936 1.0941 1.094 1.0939 1.0939 1.094 1.094 1.0939 1.094 1.0937 1.0941 1.3368 1.0851 1.0851 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 4 4 4 7 7 8 5 5 5 10 10 11 1 1 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 1 1 14 13 13 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 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 12 12 12 13 13 13 14 14 14 5 6 13 6 13 13 7 8 9 8 9 9 10 11 12 11 12 12 2 3 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 37 38 38 108.7121 109.4277 110.735 110.2881 109.9761 107.6981 109.987 111.3234 110.6368 108.2035 108.3026 108.2952 111.2964 110.5695 110.0043 108.3222 108.2183 108.3414 141.9388 141.9098 110.8252 110.6154 110.5209 108.221 108.2396 108.3289 110.4936 110.6511 110.5084 108.3896 108.3332 108.3875 110.5377 110.7041 110.543 108.2392 108.3356 108.3987 110.544 110.7618 110.5242 108.3932 108.3341 108.1991 110.5146 110.5199 110.6529 108.3271 108.3719 108.3758 110.5883 110.6817 110.5367 108.2773 108.3571 108.3163 110.5571 110.7636 110.5199 108.3946 108.3296 108.1911 125.2697 115.6455 119.0847 120.1365 122.3638 117.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 13 4 6 13 4 4 4 5 5 5 13 13 13 4 4 5 5 6 6 7 8 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 11 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 1 1 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 13 13 13 13 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 2 2 2 3 3 3 15 16 17 15 16 17 15 16 17 14 36 14 36 14 36 1 1 1 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 1 1 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 37 38 37 38 179.0698 58.5617 -60.0062 -58.6143 61.3606 179.996 -66.0642 53.9698 173.9404 174.3935 -65.5726 54.3981 54.3747 174.4087 -65.6207 -60.3872 119.534 59.7849 -120.2939 -179.9991 -0.0779 -179.9981 60.08 -60.3908 59.5892 179.6412 -60.2998 -178.6126 -58.5606 61.4984 -61.4296 58.6224 178.6814 177.8315 -62.2415 57.8885 56.8591 176.7861 -63.0838 -60.3286 59.5984 179.7285 -56.3066 63.855 -176.2395 64.309 -175.5294 -55.6239 -178.567 -58.4054 61.5001 -179.9947 59.5637 -60.0602 -60.181 59.7214 179.7743 61.576 -178.5216 -58.4687 178.8322 -61.2654 58.7876 179.176 -60.8309 59.1774 56.9737 176.9668 -63.025 -60.2035 59.7896 179.7979 -57.1638 63.0093 -177.0969 64.6213 -175.2056 -55.3118 -178.1348 -57.9617 61.9321 179.9298 0.0021 0.0111 -179.9166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 10440 NPrTT= 48568 LenC2= 9462 LenP2D= 27856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.31D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00057 0.00085 0.00268 0.00297 0.00453 0.00723 0.00802 0.00999 0.01021 0.01356 0.01898 0.02119 0.02575 0.03054 0.03585 0.04260 0.04849 0.05024 0.05336 0.05867 0.05907 0.05930 0.05940 0.05955 0.05975 0.05985 0.06002 0.06034 0.06051 0.06073 0.06128 0.06431 0.06651 0.06802 0.07129 0.07691 0.08827 0.09630 0.11098 0.12361 0.14116 0.15091 0.15414 0.15648 0.15936 0.15975 0.15989 0.16003 0.16007 0.16011 0.16012 0.16019 0.16030 0.16037 0.16053 0.16066 0.16102 0.16132 0.16148 0.16195 0.16343 0.16506 0.16585 0.16622 0.16900 0.17427 0.17803 0.19115 0.20206 0.20647 0.20715 0.20741 0.20841 0.20994 0.21324 0.21716 0.21884 0.23984 0.33741 0.34255 0.34334 0.34338 0.34347 0.34349 0.34356 0.34360 0.34362 0.34365 0.34371 0.34381 0.34389 0.34393 0.34420 0.34431 0.34509 0.34548 0.34697 0.35166 0.35187 0.35384 0.35401 0.35965 0.37934 0.38621 0.39210 0.41409 0.59825 RFO step: Lambda=-2.87225752D-08. 1 2 3 0.00137047 0.00000109 0.00000000 0.00000054 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.21497 3.21173 3.57954 3.57410 3.24889 3.60371 3.60689 3.59971 3.24822 3.59722 3.60531 3.60827 2.08755 2.08744 2.08676 2.08817 2.09010 2.08950 2.09059 2.08855 2.08885 2.08800 2.08827 2.08989 2.08806 2.08783 2.08973 2.09020 2.08927 2.08832 2.08890 2.08950 2.09043 2.56941 2.08290 2.07663 2.07385 1.93395 1.86162 1.90834 1.91940 1.86342 1.97806 1.87279 1.90977 1.86766 1.93694 1.93427 1.93974 1.86110 1.88928 1.90163 1.93792 1.94200 1.92956 2.71659 2.68161 1.93323 1.92205 1.93598 1.88434 1.89194 1.89498 1.92664 1.94363 1.93709 1.88644 1.88400 1.88399 1.93979 1.93232 1.93607 1.88694 1.88560 1.88105 1.92675 1.93304 1.94498 1.88391 1.88737 1.88586 1.93042 1.92990 1.94411 1.88304 1.88672 1.88773 1.94186 1.93458 1.92998 1.88379 1.88618 1.88549 1.93498 1.93284 1.94074 1.88594 1.88338 1.88389 2.15991 2.05256 2.07071 2.13602 2.10690 2.04027 -1.06683 3.12752 0.98244 -0.74028 1.31358 -2.81686 -1.06701 1.01618 3.11439 3.11795 -1.08204 1.01617 1.03386 3.11705 -1.06792 -2.14746 0.99607 -0.05430 3.08923 2.06158 -1.07807 2.00201 -0.10102 -2.20437 1.00859 3.10412 -1.07962 3.09429 -1.09337 1.00609 -1.02483 1.07070 -3.11303 -3.10632 -1.00891 1.07865 1.11344 -3.07234 -0.98478 -1.04751 1.04990 3.13746 -0.98465 1.10091 -3.08230 1.05193 3.13748 -1.04572 -3.06879 -0.98323 1.11675 -2.64443 1.55249 -0.54670 -1.03755 1.04727 -3.13627 1.01690 3.10172 -1.08183 -3.10909 -1.02427 1.07537 3.07145 -1.11542 0.97520 1.03421 3.13053 -1.06204 -1.13008 0.96624 3.05685 -1.04232 1.05101 -3.13764 1.00474 3.09807 -1.09058 -3.11649 -1.02316 1.07137 -3.14150 0.00019 -0.00187 3.13982 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 0.00011 -0.00019 0.00016 -0.00006 -0.00001 -0.00002 0.00022 -0.00014 -0.00004 0.00002 -0.00003 -0.00004 -0.00015 0.00015 0.00000 0.00000 -0.00001 0.00002 -0.00036 -0.00054 -0.00042 -0.00080 -0.00082 -0.00091 -0.00023 -0.00041 -0.00018 -0.00028 -0.00047 -0.00024 -0.00019 -0.00037 -0.00014 0.00020 0.00044 0.00022 0.00047 0.00032 0.00057 0.00038 0.00035 0.00019 0.00076 0.00088 0.00091 0.00067 0.00080 0.00083 0.00074 0.00086 0.00089 -0.00132 -0.00132 -0.00129 -0.00121 -0.00121 -0.00118 -0.00112 -0.00111 -0.00109 -0.00019 -0.00009 0.00002 -0.00033 -0.00023 -0.00012 -0.00026 -0.00016 -0.00005 0.00205 0.00186 0.00222 -0.00021 -0.00026 -0.00024 -0.00021 -0.00026 -0.00024 -0.00041 -0.00046 -0.00044 0.00036 0.00024 0.00019 0.00037 0.00024 0.00020 0.00030 0.00018 0.00014 0.00000 0.00008 -0.00008 0.00006 0.00014 -0.00002 0.00019 0.00027 0.00010 0.00006 0.00024 -0.00019 0.00000 3.21490 3.21175 3.57953 3.57412 3.24876 3.60378 3.60693 3.59971 3.24831 3.59717 3.60532 3.60828 2.08758 2.08743 2.08674 2.08820 2.09007 2.08951 2.09060 2.08856 2.08885 2.08804 2.08827 2.08990 2.08809 2.08788 2.08972 2.09019 2.08932 2.08839 2.08895 2.08953 2.09043 2.56945 2.08290 2.07663 2.07386 1.93397 1.86149 1.90850 1.91961 1.86328 1.97795 1.87268 1.90971 1.86781 1.93705 1.93408 1.93983 1.86102 1.88922 1.90178 1.93815 1.94211 1.92922 2.71662 2.68091 1.93295 1.92213 1.93615 1.88430 1.89196 1.89503 1.92654 1.94381 1.93690 1.88650 1.88403 1.88402 1.93979 1.93233 1.93607 1.88694 1.88557 1.88106 1.92661 1.93328 1.94488 1.88394 1.88733 1.88587 1.93041 1.92988 1.94418 1.88302 1.88671 1.88772 1.94197 1.93439 1.93013 1.88373 1.88617 1.88547 1.93520 1.93271 1.94070 1.88596 1.88335 1.88385 2.15976 2.05271 2.07071 2.13602 2.10689 2.04028 -1.06719 3.12698 0.98202 -0.74108 1.31276 -2.81777 -1.06724 1.01577 3.11421 3.11767 -1.08251 1.01593 1.03368 3.11668 -1.06806 -2.14726 0.99652 -0.05408 3.08970 2.06190 -1.07751 2.00239 -0.10066 -2.20418 1.00935 3.10500 -1.07870 3.09497 -1.09257 1.00692 -1.02409 1.07156 -3.11214 -3.10764 -1.01023 1.07736 1.11222 -3.07355 -0.98597 -1.04863 1.04878 3.13637 -0.98483 1.10082 -3.08228 1.05161 3.13726 -1.04584 -3.06904 -0.98339 1.11670 -2.64238 1.55435 -0.54448 -1.03776 1.04701 -3.13651 1.01669 3.10146 -1.08206 -3.10949 -1.02472 1.07494 3.07181 -1.11518 0.97539 1.03458 3.13078 -1.06184 -1.12978 0.96642 3.05699 -1.04231 1.05109 -3.13772 1.00481 3.09821 -1.09060 -3.11630 -1.02290 1.07148 -3.14145 0.00043 -0.00206 3.13982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.005327 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232198e-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 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 5 6 13 4 7 8 9 5 10 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 36 37 38 1.7013 1.6996 1.8942 1.8913 1.7192 1.907 1.9087 1.9049 1.7189 1.9036 1.9079 1.9094 1.1047 1.1046 1.1043 1.105 1.106 1.1057 1.1063 1.1052 1.1054 1.1049 1.1051 1.1059 1.105 1.1048 1.1058 1.1061 1.1056 1.1051 1.1054 1.1057 1.1062 1.3597 1.1022 1.0989 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 4 4 4 7 7 8 5 5 5 10 10 11 1 1 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 1 1 14 13 13 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 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 12 12 12 13 13 13 14 14 14 5 6 13 6 13 13 7 8 9 8 9 9 10 11 12 11 12 12 2 3 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 37 38 38 110.8074 106.6629 109.3399 109.9735 106.766 113.3346 107.3028 109.4217 107.0089 110.9787 110.8252 111.1389 106.6331 108.2477 108.9553 111.0348 111.2681 110.5558 155.6493 153.6449 110.766 110.1253 110.9233 107.9648 108.4001 108.5741 110.3885 111.3619 110.9869 108.0852 107.9454 107.9449 111.1415 110.7136 110.9285 108.1137 108.0368 107.7765 110.3944 110.755 111.4391 107.9401 108.1383 108.0519 110.605 110.575 111.3893 107.8904 108.1011 108.1588 111.2605 110.8432 110.5795 107.9331 108.0699 108.0305 110.8661 110.7436 111.196 108.0565 107.9098 107.9389 123.754 117.6028 118.6431 122.3849 120.7164 116.8986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 13 4 6 13 4 4 4 5 5 5 13 13 13 4 4 5 5 6 6 7 8 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 11 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 1 1 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 13 13 13 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 2 2 2 3 3 3 15 16 17 15 16 17 15 16 17 14 36 14 36 14 36 1 1 1 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 1 1 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 37 38 37 -61.1247 179.194 56.2896 -42.4147 75.2626 -161.394 -61.1351 58.2229 178.4414 178.6456 -61.9964 58.2221 59.236 178.594 -61.1875 -123.0403 57.0708 -3.1114 176.9997 118.1198 -61.7691 114.7065 -5.7877 -126.3009 57.7879 177.8527 -61.8574 177.2899 -62.6453 57.6446 -58.7182 61.3466 -178.3635 -177.9788 -57.8065 61.8021 63.7953 -176.0324 -56.4238 -60.0177 60.1547 179.7632 -56.4161 63.0773 -176.6025 60.2713 179.7646 -59.9152 -175.8284 -56.3351 63.9851 -151.5146 88.9513 -31.3236 -59.4472 60.0042 -179.6953 58.264 177.7154 -61.984 -178.1376 -58.6862 61.6144 175.9811 -63.9086 55.8748 59.2561 179.3664 -60.8502 -64.7489 55.3614 175.1448 -59.7203 60.2183 -179.7735 57.5675 177.5062 -62.4857 -178.5617 -58.623 61.3851 -179.995 0.0109 -0.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.3515999999999 AuxInfo=1/0/N:14,7,8,9,10,11,12,6,13,4,5,2,3,1/E:(2,3,4,5,6,7)(10,11)(12,13)/CRV:1.3,9.3/rA:38SiSiSiOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s2;s2;s2;s3;s3;s3;s1;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.166854 0.000000 3.166268 5.378827 0.000000 1.675318 1.674628 3.787059 0.000000 1.675046 4.396340 1.674574 2.722686 0.000000 1.883173 3.925963 3.966251 2.907195 2.922266 0.000000 4.590445 1.881519 5.954325 2.915211 5.378459 5.504620 0.000000 3.982327 1.881376 6.650769 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 16 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|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 0.74949 1.22065 0.89563 1.08564 0.81615 0.11948 1.97107 1.97571 1.97614 0.01336 0.01041 0.01008 0.36184 0.43550 0.44701 0.08045 0.09432 0.12767 0.74951 1.22061 0.89576 1.08593 0.80679 0.20317 1.97049 1.97661 1.97728 0.01382 0.00959 0.00926 0.35144 0.45416 0.46318 0.07033 0.13680 0.14183 0.74951 1.22061 0.89579 1.08589 0.80778 0.20043 1.97348 1.97366 1.97723 0.01161 0.01177 0.00928 0.40421 0.40266 0.46260 0.09640 0.10697 0.13338 1.13205 0.86000 0.88934 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9.264201 7.177453 7.689809 5.928623 6.945339 6.074133 6.458832 7.408759 3.650749 3.229415 4.382537 3.261738 3.730553 4.410384 1.790180 1.789315 0.000000 4.705920 6.927965 2.514940 5.870392 3.131059 5.624939 7.314383 6.656793 8.621162 1.104955 3.341699 4.101833 5.118687 4.530511 6.646130 5.833282 5.338304 7.731748 8.189034 6.553791 7.593059 6.709019 5.817060 8.975591 8.713184 9.415483 0.000000 4.572309 7.164235 2.514443 5.859236 3.135109 4.880550 7.390713 7.360826 8.759006 1.104834 4.096592 3.351098 5.386028 5.138468 5.957605 4.901574 4.433602 7.554472 8.376659 6.672052 8.358266 7.488009 6.650725 8.895099 8.920866 9.643624 1.786514 0.000000 5.539216 7.472754 2.526235 6.493923 3.872736 6.182863 7.408165 7.432053 9.252876 1.105839 3.385070 3.388390 6.419861 6.079432 7.277439 6.069790 5.952083 7.704658 8.261559 6.503518 8.296718 7.719720 6.539070 9.496579 9.536878 10.000194 1.789716 1.790271 0.000000 5.343105 5.684598 2.528576 5.451681 3.897551 6.589669 5.271454 5.330234 7.589120 3.361539 1.106084 3.400469 6.345891 6.220989 7.538002 6.399247 6.891270 5.872029 5.834359 4.237521 5.907105 5.936810 4.310098 8.032030 8.063735 8.051946 3.642976 4.379401 3.232921 0.000000 4.225079 3.922945 2.522551 3.919474 3.211130 5.636516 3.590656 3.674516 5.823787 4.099123 1.105594 3.315841 5.305712 5.463940 6.435621 5.485786 6.179163 4.307182 4.184819 2.644165 4.276407 4.401598 2.754812 6.304566 6.338438 6.263624 4.356960 4.956428 4.389244 1.788526 0.000000 4.442616 4.943343 2.518596 4.669892 3.142421 6.022311 5.139896 4.209719 6.791968 3.363643 1.105094 4.093195 5.003346 4.708734 6.881984 6.127523 6.319415 5.895286 5.741232 4.324466 4.904811 4.568143 3.157367 7.386358 7.056409 7.307848 3.189400 4.360901 3.708410 1.789673 1.788829 0.000000 4.096421 5.852742 2.524151 4.689502 3.194442 3.885988 5.472841 6.755265 7.321481 3.348154 4.097078 1.105399 5.782477 6.245968 4.894916 3.201668 3.986839 5.261225 6.482458 4.828762 7.647135 7.222866 6.260582 7.170980 7.802126 8.144028 4.353606 3.176861 3.675243 4.408484 4.330718 4.956100 0.000000 3.926185 4.586423 2.522703 3.859381 3.196600 4.210335 3.846470 5.537036 6.148115 4.102485 3.341146 1.105714 5.720031 6.311612 5.078113 3.504640 4.725758 3.702557 4.788424 3.121008 6.290419 6.208551 5.073362 6.072745 6.797487 6.823746 4.958339 4.352339 4.403122 3.707537 3.141970 4.333582 1.789468 0.000000 5.126709 6.165618 2.529217 5.410706 3.909435 5.401009 5.413125 6.790838 7.842323 3.394003 3.371367 1.106208 6.747900 7.049050 6.401103 4.756932 5.612752 5.381967 6.249951 4.508749 7.533746 7.431065 6.106650 7.835319 8.445984 8.496428 4.403967 3.693347 3.265229 3.264496 3.627585 4.394822 1.788203 1.788789 0.000000 2.593038 4.344314 5.589143 3.258868 3.891316 3.508440 6.051438 4.539379 4.683124 6.433605 6.245415 6.614111 1.102222 2.121411 3.372631 4.503270 3.823495 6.334481 6.858390 6.292601 5.502413 3.853764 4.861476 5.008394 4.055703 5.656372 6.213702 6.422707 7.508679 7.338882 6.167457 5.982150 6.623815 6.498341 7.668109 0.000000 3.904776 5.876252 5.671158 4.929025 4.268460 5.125014 7.472089 5.337343 6.638436 5.914288 6.126777 7.215116 2.157974 1.098903 5.368330 6.096766 5.054851 7.980846 8.235381 7.423145 6.269620 4.526927 5.268712 7.179153 6.043698 7.476357 5.292679 6.017319 6.945169 7.114554 6.391832 5.506977 7.326253 7.405729 8.118825 2.476918 0.000000 3.036969 5.369109 3.895736 4.275399 2.711282 4.421630 6.616970 4.927041 6.595753 4.063528 4.471091 5.555796 2.139492 1.097433 5.027712 5.193886 4.323869 7.123065 7.466109 6.328423 5.954554 4.453562 4.535009 7.085625 6.295512 7.457597 3.476220 4.268894 5.086903 5.408812 4.912237 3.930653 5.732873 5.886630 6.382917 3.105920 1.871668 0.000000 0.5484631 0.3195424 0.2695091 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= 204 204 204 204 204 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 48568 LenC2= 9508 LenP2D= 27932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1374.52998500791 -1374.75339438815 -0.223409380240 -1375.23004461932 -0.476650231175 -1375.25813995380 -0.028095334475 -1375.27765823297 -0.019518279169 -1375.27791063966 -0.000252406695 -1375.27791839130 -0.000007751643 -1375.27792267441 -0.000004283108 -1375.27783177918 0.000090895230 -1375.27783236790 -0.000000588723 -1375.27783227132 0.000000096584 -1375.27783250783 -0.000000236508 -1375.27783251242 -0.000000004590 -1375.27783251310 -0.000000000678 -1375.27783251315 -0.000000000052 -1375.27783251313 0.000000000020 -1375.27783251 16 1.370570968597e+03 -5.951657627944e+03 1.854804420639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.80316527e-01 2.31642180e-03 3.02854839e-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 14 14 14 8 8 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 -0.006407051 -0.004441209 0.014189927 0.027179162 0.013740090 -0.005311413 -0.022461503 0.019718018 -0.005190563 -0.010458947 0.004141830 -0.005237104 0.006530331 -0.011259621 -0.003051017 -0.001719770 0.002819479 -0.002323743 -0.005971300 -0.001274067 -0.000281596 -0.003081097 -0.003304713 0.000064622 -0.003884320 -0.001014985 0.002352505 0.004335117 -0.006186867 -0.000101538 0.003625981 -0.000706565 -0.000474695 0.002233377 -0.002409419 0.002667027 -0.000589732 0.001908459 0.007677883 0.003221192 -0.009792131 -0.011200230 0.006510839 -0.001328148 0.003427687 -0.001415344 0.005979529 0.003769672 -0.004614368 -0.004093523 0.003394272 -0.003978870 0.006380959 0.000431783 0.006712803 0.002166663 0.000196906 -0.001670995 -0.000283753 -0.007193036 0.006857148 0.002817555 -0.000122619 0.000710800 -0.007241828 0.002897810 -0.000634584 -0.003748809 -0.006273313 -0.003658518 0.005256713 0.004026141 0.000450256 -0.004695108 0.006678123 0.006640920 0.002701210 0.000114823 0.000265945 -0.002590498 -0.006947591 -0.003837723 -0.006299330 0.001835949 -0.004663747 0.005263201 -0.000016411 -0.005741161 0.005137014 -0.000742098 0.006221966 0.003547516 0.001896148 0.003106184 -0.000197870 -0.006540814 -0.002645813 -0.004995487 0.005246911 0.004540892 0.003615821 0.005460092 -0.005548295 0.004641844 -0.000075724 0.002868974 -0.008736961 0.007380297 0.002853873 -0.008471084 -0.005646005 -0.001882622 0.003236075 -0.006979070 0.027179162 0.006235621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.29834535628 -1375.29835716477 -0.000011808485 -1375.29835693654 0.000000228226 -1375.29835724159 -0.000000305049 -1375.29835724332 -0.000000001737 -1375.29835724443 -0.000000001104 -1375.29835724447 -0.000000000045 -1375.29835724453 -0.000000000059 -1375.29835724 8 1.369513439710e+03 -5.924940617707e+03 1.842151576674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00227 0.05193 0.00124 -0.00751 -0.01158 -0.01585 -0.03215 0.00513 0.10712 0.11651 -0.09612 -0.10721 0.04730 -0.00531 -0.21513 0.06127 0.07066 -0.08572 0.23527 -0.14078 -0.30775 0.19574 -0.41473 0.17939 -0.18340 -0.14015 -0.00248 0.26077 -0.40323 0.15174 0.20088 -0.15620 0.14410 -0.45186 0.04467 0.22836 -0.20967 -0.00231 0.13923 0.10836 0.33747 -0.23824 1.74477 -0.24716 -0.43577 0.24760 0.08803 -0.44320 0.49104 -0.56648 0.29962 0.01928 -0.12377 0.14373 -0.07079 -0.04581 -0.18398 -0.42757 0.09965 0.55840 0.65885 0.11872 -0.99907 0.01321 0.36495 0.00409 0.89672 -0.42602 0.27310 -0.32698 -0.66283 0.02248 0.09769 0.04660 0.06616 -0.52667 0.38432 -0.33151 -1.01882 -0.21033 0.44485 -0.75286 -1.94445 -0.09486 -0.41652 -0.20050 -0.39089 -0.04018 0.71663 -0.10636 -0.59570 0.29925 0.02881 -0.16365 0.02084 0.20225 -0.08804 -0.01088 -0.11257 0.02421 0.04330 -0.66834 -0.14900 0.39427 0.30068 0.13049 -0.07958 0.17576 0.09205 -0.02892 -0.35735 -0.30608 0.49022 1.42472 0.32656 -0.30650 -0.67897 0.99969 -0.52380 -1.87531 0.52100 0.91426 1.85658 0.21198 -0.35042 -0.08699 -0.07397 0.19994 -0.00335 0.00039 0.01568 0.23616 -0.06290 0.14249 0.20069 -0.01017 0.11404 -0.02049 -0.00270 0.01000 0.00143 -0.00591 -0.00045 -0.01868 -0.00112 0.05072 -0.01305 0.02734 0.03856 0.00339 0.02728 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 16 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|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 0.74950 1.22065 0.89570 1.08624 0.81661 0.13636 1.97021 1.97363 1.97585 0.01399 0.01151 0.01021 0.34960 0.41082 0.44358 0.07407 0.10919 0.11179 0.74953 1.22060 0.89594 1.08622 0.81195 0.22158 1.97233 1.97396 1.97518 0.01229 0.01126 0.01056 0.39066 0.41611 0.43396 0.09778 0.11036 0.11697 0.74953 1.22060 0.89597 1.08611 0.81215 0.22233 1.97302 1.97316 1.97534 0.01182 0.01183 0.01039 0.40178 0.40295 0.43737 0.10330 0.10330 0.12064 1.13208 0.86003 0.88806 0.98521 1.13304 1.15821 1.21280 0.51007 0.53075 0.57246 1.13207 0.86003 0.88704 0.98935 1.13683 1.17911 1.19007 0.50932 0.55507 0.55071 1.17415 0.81445 0.70592 0.82631 0.91390 0.91339 0.93596 0.24599 0.24145 0.28822 1.17417 0.81444 0.70379 0.83201 0.90601 0.93959 0.90881 0.23824 0.28472 0.23882 1.17416 0.81444 0.70216 0.84169 0.90726 0.91184 0.93713 0.23533 0.24243 0.28512 1.17416 0.81446 0.70450 0.82700 0.93116 0.90731 0.91774 0.27066 0.23703 0.25377 1.17416 0.81446 0.70466 0.82608 0.93003 0.91529 0.91171 0.26879 0.24784 0.24137 1.17417 0.81444 0.70315 0.83556 0.90980 0.91344 0.93158 0.24130 0.24521 0.27237 1.17416 0.81445 0.70277 0.83650 0.90866 0.92437 0.92211 0.23928 0.26502 0.26194 1.17446 0.81419 0.74105 0.65091 0.85492 0.90086 0.84660 0.22271 0.19041 0.14553 1.17452 0.81423 0.76185 0.58032 0.86198 0.87881 0.83986 0.23301 0.16658 0.17558 0.50244 0.25579 0.50232 0.24881 0.50212 0.25706 0.50240 0.25248 0.50235 0.26762 0.50342 0.26215 0.50235 0.26554 0.50197 0.24990 0.50298 0.24907 0.50236 0.25246 0.50277 0.25691 0.50249 0.26940 0.50249 0.25539 0.50252 0.25350 0.50247 0.26985 0.50226 0.26614 0.50371 0.26051 0.50223 0.25381 0.50248 0.25638 0.50226 0.25195 0.50230 0.26319 0.51043 0.27649 0.51321 0.27375 0.51112 0.25110 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 Si Si Si O O 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 1.640498 1.492742 1.488416 -0.982707 -0.989588 -1.059736 -1.040589 -1.051554 -1.037804 -1.034382 -1.041017 -1.049254 -0.541627 -0.486736 0.241775 0.248867 0.240822 0.245126 0.230030 0.234425 0.232119 0.248132 0.247953 0.245182 0.240321 0.228109 0.242117 0.243982 0.227680 0.231601 0.235779 0.243960 0.241144 0.245789 0.234516 0.213080 0.213041 0.237787 0.00000 1.49704511e-02 2.70555331e-01 -2.20790777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0381 0.6877 -0.5612 0.8884 -105.2409 -108.2557 -110.5260 -1.6335 0.7599 -0.6365 2.7666 -0.2482 -2.5185 -1.6335 0.7599 -0.6365 -16.7696 -36.1965 -44.1103 5.1388 4.0615 -21.5346 -11.4341 -11.7982 -22.2919 -0.6507 -3601.3207 -1866.9693 -1281.6384 -148.9343 -247.4335 -168.6666 110.0590 -204.6630 95.5433 -877.7088 -813.4138 -512.0935 -4.1832 -60.0737 -45.1857 0 -1375.2983572 5.578E-9 8.848E-6 2.0569099,-0.1844985,-1.8724114,-1.2144792,0.5649676,-0.4732089 C01 [X(C9H24O2Si3)] 0.0149705 0.2705553 -0.2207908 @ 0.000007346 0.000036798 0.000000883 -0.000013355 -0.000001353 0.000012834 0.000008671 0.000027468 0.000005173 -0.000021408 0.000008375 -0.000020779 0.000009025 -0.000037852 -0.000010960 -0.000009156 0.000004019 -0.000007524 0.000008791 0.000011134 0.000016309 0.000006844 0.000011295 -0.000009626 -0.000000966 -0.000010187 -0.000001480 0.000006603 -0.000000905 -0.000002591 -0.000007587 0.000004932 0.000006894 -0.000004198 -0.000001729 -0.000013110 0.000005599 -0.000000871 0.000018881 -0.000012481 -0.000011407 -0.000001209 0.000008695 -0.000004070 -0.000004859 0.000001458 -0.000002481 0.000009249 -0.000000061 -0.000001643 -0.000000845 0.000004930 0.000003299 0.000001759 -0.000005717 -0.000002846 -0.000006663 -0.000001675 -0.000009822 0.000006411 -0.000007804 0.000001374 -0.000006355 0.000009669 -0.000004756 0.000007633 -0.000000199 -0.000010837 0.000003885 0.000000479 0.000007610 0.000004332 0.000001868 -0.000001340 0.000000929 0.000000086 0.000001579 -0.000002602 -0.000001986 -0.000001727 -0.000007243 -0.000000702 -0.000004641 0.000006470 -0.000000136 0.000000827 0.000002877 0.000002703 0.000002838 0.000001622 0.000001295 -0.000000949 0.000000974 -0.000002269 -0.000011458 -0.000010159 -0.000007511 -0.000002222 0.000009398 0.000004428 -0.000001619 -0.000004228 0.000000667 -0.000000522 -0.000000326 0.000002949 -0.000004136 0.000000672 0.000003703 0.000001487 -0.000001839 0.000001403 0.000006339 -0.000004788 224.3515999999999 AuxInfo=1/0/N:14,7,8,9,10,11,12,6,13,4,5,2,3,1/E:(2,3,4,5,6,7)(10,11)(12,13)/CRV:1.3,9.3/rA:38SiSiSiOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s2;s2;s2;s3;s3;s3;s1;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000138471 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C9H24O2Si3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.3515999999999 0 1 AuxInfo=1/0/N:14,7,8,9,10,11,12,6,13,4,5,2,3,1/E:(2,3,4,5,6,7)(10,11)(12,13)/CRV:1.3,9.3/rA:38SiSiSiOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s2;s2;s2;s3;s3;s3;s1;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2351.inp" -scrdir="/scratch/" chk=000138471-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 000138471 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 28 28 28 16 16 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 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000045 0.071849 0.027874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.525895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.9772628139 212 468 212 68 68 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 38 38 38 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 0 224.3515999999999 AuxInfo=1/0/N:14,7,8,9,10,11,12,6,13,4,5,2,3,1/E:(2,3,4,5,6,7)(10,11)(12,13)/CRV:1.3,9.3/rA:38SiSiSiOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s2;s2;s2;s3;s3;s3;s1;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.343593 0.000000 3.328449 4.976573 0.000000 1.701291 1.719239 4.012108 0.000000 1.699574 4.114119 1.718885 2.799501 0.000000 1.894213 4.570527 4.262391 2.886266 2.945499 0.000000 4.426328 1.907002 5.005956 2.922788 4.737542 5.349935 0.000000 4.057077 1.908685 5.173595 2.963305 4.428636 5.732129 3.144206 0.000000 4.468162 1.904886 6.740874 2.915537 5.665718 5.282280 3.138181 3.145480 0.000000 4.544668 6.744301 1.903565 5.638630 2.907112 5.232860 6.905679 6.740310 8.458587 0.000000 4.306008 4.748305 1.907850 4.428356 2.940777 5.681176 4.604162 4.408598 6.647312 3.141742 0.000000 4.051906 5.327821 1.909414 4.404760 2.955106 4.313482 4.807959 6.063450 6.956602 3.147422 3.137503 0.000000 1.891331 4.176827 4.561811 2.933046 2.884474 3.162799 5.720145 4.270376 4.955409 5.347857 5.268790 5.725693 0.000000 2.878115 5.105896 4.633831 4.017383 3.177024 4.206755 6.585572 4.751540 6.056247 5.024952 5.207687 6.127694 1.359674 0.000000 2.508422 4.682150 5.296948 3.129120 3.890220 1.104685 5.621346 5.965734 4.980099 6.311808 6.588111 5.313799 3.385145 4.585873 0.000000 2.499623 4.647387 4.141110 3.095318 3.197121 1.104624 5.025942 6.002873 5.439338 5.247411 5.595069 3.712225 4.102945 5.116503 1.786969 0.000000 2.510262 5.560065 4.418649 3.845728 3.179921 1.104263 6.349024 6.546102 6.322853 4.982530 6.034461 4.579640 3.403083 4.196945 1.791600 1.793510 0.000000 4.583933 2.515151 5.315080 3.132593 5.027643 5.109909 1.105014 4.097469 3.338230 7.203016 5.240096 4.758536 6.059446 7.054556 5.306590 4.619331 6.140746 0.000000 5.445779 2.529142 5.933173 3.885068 5.744465 6.421502 1.106034 3.392571 3.375645 7.820300 5.267507 5.756011 6.592676 7.414732 6.629976 6.110710 7.433642 1.789741 0.000000 4.382038 2.523821 4.217475 3.175242 4.284631 5.399209 1.105716 3.345299 4.097830 6.103730 3.670366 4.020054 5.774528 6.480369 5.875320 5.020160 6.293888 1.787898 1.788719 0.000000 5.137272 2.527871 6.092056 3.915150 5.487723 6.754182 3.399312 1.106293 3.370019 7.679545 5.106032 6.891139 5.323561 5.771540 6.931122 6.968197 7.608211 4.409097 3.278737 3.695849 0.000000 3.997601 2.521274 5.543344 3.186819 4.544753 5.716627 4.099535 1.105212 3.364039 6.930827 4.949417 6.629012 3.716414 4.108742 5.863785 6.180936 6.447256 4.954070 4.410583 4.343342 1.790435 0.000000 4.020480 2.524318 4.424850 3.221757 3.951255 5.793985 3.334800 1.105372 4.102963 5.925140 3.421977 5.473304 4.349023 4.607350 6.220897 6.015080 6.508792 4.338674 3.668805 3.159433 1.789692 1.785862 0.000000 4.607315 2.513242 6.977486 3.113158 5.904201 5.019309 3.350709 4.097514 1.104924 8.703605 7.112806 6.932838 5.316255 6.539329 4.594258 5.054408 6.093405 3.175360 3.686128 4.355007 4.390977 4.353476 4.957024 0.000000 4.459159 2.518271 7.075343 3.173151 5.804738 5.310631 4.095847 3.332675 1.105065 8.663249 7.055104 7.498826 4.528107 5.608241 4.896523 5.678335 6.269518 4.349290 4.384311 4.959052 3.633685 3.176697 4.348565 1.787239 0.000000 5.483239 2.528175 7.499618 3.879280 6.557307 6.360269 3.364498 3.406764 1.105922 9.264201 7.177453 7.689808 5.928622 6.945338 6.074132 6.458832 7.408758 3.650748 3.229415 4.382536 3.261738 3.730553 4.410384 1.790179 1.789314 0.000000 4.705920 6.927964 2.514940 5.870391 3.131058 5.624939 7.314383 6.656793 8.621161 1.104955 3.341698 4.101833 5.118687 4.530511 6.646130 5.833282 5.338304 7.731748 8.189034 6.553791 7.593059 6.709018 5.817061 8.975591 8.713184 9.415482 0.000000 4.572310 7.164235 2.514444 5.859236 3.135109 4.880550 7.390713 7.360827 8.759006 1.104834 4.096591 3.351098 5.386028 5.138468 5.957605 4.901574 4.433602 7.554472 8.376659 6.672052 8.358266 7.488009 6.650725 8.895099 8.920866 9.643624 1.786514 0.000000 5.539216 7.472754 2.526234 6.493922 3.872736 6.182863 7.408165 7.432053 9.252875 1.105839 3.385069 3.388390 6.419860 6.079432 7.277439 6.069790 5.952083 7.704658 8.261559 6.503518 8.296717 7.719719 6.539070 9.496579 9.536878 10.000193 1.789716 1.790270 0.000000 5.343106 5.684598 2.528576 5.451681 3.897552 6.589669 5.271455 5.330235 7.589121 3.361539 1.106084 3.400469 6.345891 6.220989 7.538002 6.399248 6.891270 5.872030 5.834360 4.237522 5.907105 5.936810 4.310098 8.032031 8.063736 8.051946 3.642976 4.379401 3.232920 0.000000 4.225079 3.922944 2.522551 3.919474 3.211130 5.636515 3.590655 3.674516 5.823786 4.099123 1.105595 3.315840 5.305712 5.463939 6.435621 5.485786 6.179162 4.307182 4.184818 2.644165 4.276406 4.401597 2.754811 6.304565 6.338438 6.263623 4.356961 4.956428 4.389244 1.788527 0.000000 4.442617 4.943343 2.518595 4.669893 3.142421 6.022311 5.139896 4.209719 6.791968 3.363643 1.105094 4.093195 5.003347 4.708734 6.881984 6.127524 6.319415 5.895287 5.741233 4.324467 4.904811 4.568143 3.157367 7.386358 7.056410 7.307848 3.189399 4.360901 3.708410 1.789673 1.788830 0.000000 4.096422 5.852741 2.524151 4.689501 3.194442 3.885989 5.472841 6.755266 7.321480 3.348155 4.097078 1.105399 5.782478 6.245968 4.894916 3.201668 3.986839 5.261225 6.482457 4.828761 7.647135 7.222865 6.260582 7.170980 7.802126 8.144027 4.353607 3.176862 3.675243 4.408484 4.330718 4.956101 0.000000 3.926186 4.586423 2.522703 3.859380 3.196601 4.210336 3.846470 5.537036 6.148115 4.102485 3.341146 1.105714 5.720031 6.311611 5.078113 3.504640 4.725757 3.702558 4.788424 3.121008 6.290419 6.208551 5.073362 6.072745 6.797488 6.823746 4.958339 4.352339 4.403122 3.707537 3.141970 4.333582 1.789468 0.000000 5.126709 6.165617 2.529217 5.410705 3.909435 5.401009 5.413125 6.790838 7.842322 3.394004 3.371367 1.106208 6.747900 7.049049 6.401102 4.756932 5.612752 5.381967 6.249950 4.508748 7.533746 7.431064 6.106650 7.835319 8.445983 8.496427 4.403968 3.693347 3.265229 3.264497 3.627586 4.394822 1.788203 1.788789 0.000000 2.593038 4.344314 5.589143 3.258868 3.891317 3.508439 6.051438 4.539379 4.683124 6.433605 6.245415 6.614111 1.102222 2.121411 3.372631 4.503270 3.823495 6.334480 6.858390 6.292601 5.502413 3.853764 4.861476 5.008394 4.055703 5.656371 6.213702 6.422708 7.508679 7.338882 6.167457 5.982150 6.623816 6.498342 7.668109 0.000000 3.904775 5.876252 5.671157 4.929025 4.268459 5.125013 7.472088 5.337343 6.638435 5.914288 6.126776 7.215116 2.157973 1.098903 5.368329 6.096766 5.054850 7.980845 8.235380 7.423144 6.269619 4.526926 5.268712 7.179152 6.043698 7.476356 5.292679 6.017320 6.945168 7.114553 6.391832 5.506977 7.326253 7.405729 8.118825 2.476918 0.000000 3.036969 5.369109 3.895735 4.275400 2.711282 4.421630 6.616970 4.927041 6.595753 4.063528 4.471091 5.555796 2.139492 1.097433 5.027712 5.193886 4.323869 7.123065 7.466109 6.328423 5.954554 4.453562 4.535009 7.085625 6.295513 7.457597 3.476220 4.268894 5.086902 5.408812 4.912236 3.930653 5.732873 5.886630 6.382917 3.105921 1.871668 0.000000 C9H24O2Si3 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 0 224.3515999999999 AuxInfo=1/0/N:14,7,8,9,10,11,12,6,13,4,5,2,3,1/E:(2,3,4,5,6,7)(10,11)(12,13)/CRV:1.3,9.3/rA:38SiSiSiOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s1;s2;s2;s2;s3;s3;s3;s1;s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5484631 0.3195424 0.2695092 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= 10440 NPrTT= 48568 LenC2= 9508 LenP2D= 27932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1374.58337141309 -1374.77722404380 -0.193852630709 -1375.24075626962 -0.463532225826 -1375.27904714641 -0.038290876790 -1375.29793760529 -0.018890458880 -1375.29815886268 -0.000221257392 -1375.29817038729 -0.000011524605 -1375.29817463903 -0.000004251744 -1375.29826450466 -0.000089865625 -1375.29826513643 -0.000000631769 -1375.29826502797 0.000000108456 -1375.29826521320 -0.000000185230 -1375.29826521701 -0.000000003812 -1375.29826521771 -0.000000000696 -1375.29826521780 -0.000000000093 -1375.29826521781 -0.000000000014 -1375.29826522 16 1.369513587078e+03 -5.924940763462e+03 1.842151648352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737087. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 1.80D+02 4.45D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 1.40D+01 1.02D+00. 114 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 3.50D-02 2.24D-02. 114 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 5.83D-06 3.22D-04. 47 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 4.18D-10 2.27D-06. 4 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 4.87D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 507 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.705 0.754 164.702 -7.591 -7.067 166.289 259.890 2.344 245.687 -23.436 -14.460 269.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.600S 2017-07-12T15:52:02.000+02:00 -65.49214 -65.46474 -65.46317 -18.72492 -18.72353 -9.89751 -9.88445 -9.86899 -9.86879 -9.86753 -9.86726 -9.86607 -9.86604 -9.86554 -5.10658 -5.08225 -5.08065 -3.51933 -3.51746 -3.51494 -3.49518 -3.49360 -3.49156 -3.49149 -3.48995 -3.48991 -0.86559 -0.84578 -0.67787 -0.64206 -0.63903 -0.61922 -0.61007 -0.60924 -0.60816 -0.60729 -0.51826 -0.48302 -0.45273 -0.40418 -0.38463 -0.37463 -0.36821 -0.36584 -0.36131 -0.35909 -0.35716 -0.35400 -0.34924 -0.34678 -0.34405 -0.34397 -0.34321 -0.33775 -0.33497 -0.33306 -0.32889 -0.31892 -0.29740 -0.28435 -0.28231 -0.27975 -0.26625 -0.24482 -0.23708 -0.22872 -0.22241 -0.21845 -0.03899 0.03028 0.04593 0.04956 0.07001 0.07699 0.07914 0.08388 0.08891 0.09366 0.10465 0.11246 0.11792 0.12223 0.13084 0.13743 0.14197 0.14350 0.14484 0.15127 0.15505 0.15841 0.16658 0.17153 0.17585 0.18236 0.18596 0.19042 0.19371 0.19869 0.20033 0.20195 0.20304 0.20854 0.21405 0.21998 0.22350 0.23990 0.24783 0.25243 0.26171 0.26347 0.26798 0.28170 0.28289 0.28659 0.29609 0.29747 0.30420 0.31022 0.31624 0.31821 0.32953 0.33583 0.34058 0.34515 0.36132 0.37216 0.38029 0.38654 0.38898 0.40562 0.41239 0.42263 0.44345 0.46168 0.47963 0.50609 0.52333 0.52468 0.53835 0.55328 0.55962 0.57375 0.60924 0.63126 0.65784 0.78360 0.79884 0.83296 0.85861 0.86007 0.86734 0.88606 0.90151 0.90748 0.90994 0.91731 0.94703 0.95507 1.00915 1.01122 1.02273 1.03099 1.04469 1.05287 1.06513 1.08110 1.08278 1.09332 1.09923 1.10761 1.11049 1.12262 1.12610 1.13873 1.14836 1.15165 1.16454 1.18290 1.19003 1.19595 1.22751 1.23681 1.25949 1.28625 1.51821 1.64090 4.90334 4.94082 4.94722 4.97493 5.00716 5.03044 5.04404 5.05121 5.13947 5.49040 5.58165 5.67861 22.43929 22.59271 22.59931 22.60166 22.60323 22.60370 22.60902 22.62074 22.67989 41.50532 41.54605 142.81548 142.90156 143.00949 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 Si Si Si O O 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 1.641158 1.493215 1.487856 -0.983162 -0.989686 -1.059636 -1.040720 -1.051727 -1.037874 -1.034299 -1.040867 -1.049129 -0.541653 -0.486717 0.241762 0.248862 0.240815 0.245130 0.230014 0.234427 0.232156 0.248145 0.247957 0.245166 0.240299 0.228086 0.242094 0.243971 0.227678 0.231613 0.235761 0.243952 0.241145 0.245798 0.234527 0.213069 0.213038 0.237777 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 Si Si Si O O C C C C C C C C C 1.641158 1.493215 1.487856 -0.983162 -0.989686 -0.328196 -0.331150 -0.323470 -0.324323 -0.320556 -0.329540 -0.327659 -0.328584 -0.035903 0.00000 -1.45499932e-02 -3.23202304e-01 -1.32558623e-01 1.79704977e+02 7.53871340e-01 1.64702186e+02 -7.59137684e+00 -7.06734629e+00 1.66289354e+02 -22.9837 -8.3101 -0.0007 0.0013 0.0018 5.1040 10.5233 17.4577 22.2969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.0023 16.9467 21.7140 32.3770 38.4700 41.4125 83.1158 101.5789 104.9795 114.2813 128.3337 128.8846 137.0878 138.8944 141.6058 145.9383 156.5099 164.2826 173.6763 185.3366 195.7059 207.5646 218.5950 227.7646 230.9180 263.4206 272.9891 313.2154 345.7897 370.9980 422.1187 515.7090 559.7583 599.5197 623.9228 661.6753 692.7795 694.2367 695.4607 698.6624 734.9578 738.9506 743.9364 809.2977 811.0955 812.6543 815.4066 856.1386 866.6437 904.0131 906.8983 910.0289 912.0363 922.2190 929.3888 989.7479 1004.2297 1014.7128 1018.8961 1032.0254 1264.2528 1293.3549 1296.4327 1297.8823 1298.1780 1305.4243 1307.6161 1310.7105 1404.5362 1434.8507 1436.1772 1441.5265 1442.2050 1443.5196 1444.6813 1445.9935 1446.3756 1447.4856 1449.0294 1450.6307 1451.9485 1460.7987 1462.6414 1608.5865 2978.6508 2980.1152 2980.7355 2981.1729 2984.2762 2985.1178 2990.7957 3064.1930 3080.5854 3081.2223 3082.7314 3083.5091 3083.9224 3086.2293 3086.7398 3087.7272 3088.9476 3089.6032 3090.1284 3093.4243 3093.7094 3096.2153 3100.8593 3178.0192 3.1531 3.0286 3.6260 3.5371 3.9725 3.7926 2.6396 1.0359 1.0193 2.8934 1.0506 1.0852 1.0320 1.0301 2.4530 1.1000 2.4055 2.3472 2.6100 2.6619 2.5572 2.5987 2.7443 2.7780 2.7815 3.5922 3.8708 4.1959 6.7967 3.7836 4.6841 4.3359 1.7941 3.8737 3.8454 3.3286 2.8708 2.8500 2.8312 2.8102 1.1755 1.1685 4.8281 1.3798 1.3824 1.3813 1.3744 1.3801 1.4507 1.5672 1.5614 1.5942 1.5938 1.6094 1.6139 1.3642 1.3256 6.1849 1.1899 8.5448 1.3276 1.2138 1.2106 1.2104 1.2103 1.2078 1.1953 1.1955 1.2113 1.0544 1.0542 1.0519 1.0507 1.0523 1.0540 1.0515 1.0536 1.0501 1.0487 1.0479 1.0476 1.0465 1.0464 4.2882 1.0344 1.0345 1.0343 1.0344 1.0343 1.0344 1.0342 1.0635 1.0980 1.0980 1.0977 1.0970 1.0864 1.0985 1.0977 1.0980 1.0984 1.0980 1.0979 1.0982 1.0983 1.0981 1.0987 1.1147 0.0007 0.0005 0.0010 0.0022 0.0035 0.0038 0.0107 0.0063 0.0066 0.0223 0.0102 0.0106 0.0114 0.0117 0.0290 0.0138 0.0347 0.0373 0.0464 0.0539 0.0577 0.0660 0.0773 0.0849 0.0874 0.1469 0.1700 0.2425 0.4788 0.3068 0.4918 0.6794 0.3312 0.8203 0.8820 0.8586 0.8118 0.8093 0.8068 0.8082 0.3741 0.3759 1.5743 0.5324 0.5358 0.5375 0.5384 0.5960 0.6420 0.7546 0.7566 0.7779 0.7811 0.8065 0.8213 0.7874 0.7876 3.7521 0.7278 5.3620 1.2502 1.1963 1.1988 1.2013 1.2017 1.2127 1.2042 1.2101 1.4079 1.2790 1.2811 1.2879 1.2876 1.2920 1.2961 1.2953 1.2987 1.2963 1.2974 1.2993 1.3012 1.3157 1.3190 6.5376 5.4073 5.4131 5.4145 5.4167 5.4274 5.4307 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