Gaussian 09 GINC-KIMIK2132 CBGUSER 000029338 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.16869999999994 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s3s7;s4s8;s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4692.inp" -scrdir="/scratch/" chk=000029338.chk nprocshared=8 mem=31GB #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 000029338 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 28 16 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 6 7 8 9 10 30 11 31 12 32 13 33 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 1.8754 1.8753 1.8751 1.8752 1.4225 0.9724 1.4225 0.9723 1.4225 0.9724 1.4224 0.9724 1.5264 1.0971 1.097 1.5264 1.0972 1.0971 1.5263 1.0971 1.0971 1.5264 1.0971 1.097 1.0953 1.0949 1.0953 1.095 1.0953 1.095 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 10 11 12 13 1 1 1 10 10 14 1 1 1 11 11 16 1 1 1 12 12 18 1 1 1 13 13 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 1 1 1 1 1 1 2 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 13 13 13 7 8 9 8 9 9 30 31 32 33 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 109.4662 109.4737 109.45 109.4712 109.4775 109.4887 107.5084 107.5023 107.5014 107.4865 116.0959 108.6162 109.0573 108.8759 108.6842 104.9341 116.1 108.6144 109.0603 108.8739 108.6872 104.9264 116.0975 108.6233 109.062 108.8722 108.6885 104.9181 116.0921 108.8749 108.8244 108.7173 108.8123 104.9438 109.932 108.0355 107.7801 111.8349 111.2171 107.894 109.9353 108.0385 107.7807 111.8343 111.2192 107.8855 109.9393 108.0355 107.7661 111.8408 111.2246 107.8861 109.9329 107.5514 108.2622 111.3177 111.7407 107.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 30 30 30 31 31 31 32 32 32 33 33 33 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 6 6 6 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 10 10 10 11 11 11 12 12 12 13 13 13 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 13 13 13 13 13 13 13 13 13 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 6 22 23 7 24 25 8 26 27 9 28 29 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 60.0025 -176.9643 -63.1316 -59.996 63.0372 176.8699 179.9941 -56.9727 56.86 59.9966 -176.9714 -63.1471 179.9966 -56.9714 56.8529 -59.9782 63.0538 176.8781 -60.0019 63.0331 176.8533 -179.9973 -56.9623 56.8578 59.9843 -176.9806 -63.1605 -179.9959 -56.968 56.8904 -60.0112 63.0167 176.8751 60.0033 -176.9687 -63.1104 -60.314 61.9722 178.3161 -60.312 61.9774 178.3133 -60.3146 61.9834 178.3108 59.9026 -178.7459 -62.4126 177.8423 57.8369 -62.8683 54.9451 -65.0603 174.2345 -58.8289 -178.8343 60.4605 177.8362 57.8251 -62.8704 54.9399 -65.0711 174.2334 -58.8256 -178.8367 60.4679 177.8452 57.831 -62.8735 54.9404 -65.0739 174.2217 -58.8151 -178.8294 60.4662 177.839 58.7704 -61.9308 54.7287 -64.3399 174.9588 -59.041 -178.1096 61.1891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 6935 LenP2D= 22261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.82D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00199 0.00330 0.00400 0.00406 0.00424 0.00450 0.00928 0.01095 0.01382 0.01394 0.01395 0.03015 0.03646 0.03671 0.03737 0.04456 0.04753 0.04772 0.04807 0.04891 0.05051 0.05054 0.05101 0.05349 0.05473 0.05635 0.05661 0.05672 0.05684 0.06138 0.08534 0.08815 0.08871 0.08878 0.11291 0.11843 0.11858 0.11897 0.12185 0.12493 0.12588 0.12625 0.13383 0.13886 0.14021 0.14040 0.14110 0.14627 0.15997 0.16000 0.16066 0.16831 0.19717 0.20892 0.20983 0.20999 0.21540 0.21743 0.21853 0.21930 0.22041 0.22048 0.22057 0.23365 0.28897 0.29756 0.29767 0.29793 0.33715 0.33990 0.34003 0.34007 0.34010 0.34013 0.34043 0.34087 0.34208 0.34210 0.34224 0.34245 0.34258 0.34278 0.34510 0.34814 0.40568 0.42076 0.42109 0.42168 0.52881 0.52893 0.52905 0.52937 RFO step: Lambda=-2.05795507D-08. 1 2 3 0.00370354 0.00000726 0.00000000 0.00000514 0.00000003 0.00000003 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 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 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 3.64786 3.64479 3.65000 3.64791 2.78527 1.87293 2.78565 1.87281 2.78545 1.87282 2.78567 1.87272 2.90810 2.09998 2.09457 2.90946 2.09971 2.09460 2.90753 2.09902 2.09493 2.90840 2.09458 2.09955 2.10284 2.08497 2.10145 2.08497 2.10233 2.08560 2.08599 2.10083 1.92732 1.93179 1.87581 1.87740 1.92730 1.92478 1.89699 1.89727 1.89662 1.89775 2.00313 1.88506 1.89885 1.91491 1.90052 1.85571 2.00246 1.88729 1.89886 1.91591 1.89870 1.85495 1.99885 1.89057 1.89622 1.91610 1.89978 1.85703 1.99909 1.89486 1.89243 1.89873 1.91701 1.85634 1.97057 1.92400 1.80877 1.92843 1.94021 1.88708 1.96754 1.92634 1.80835 1.93030 1.93889 1.88763 1.97290 1.92510 1.80741 1.92695 1.94055 1.88609 1.97118 1.80692 1.92614 1.93780 1.92969 1.88711 1.08763 -3.05353 -1.04618 -0.98939 1.15264 -3.12320 -3.09225 -0.95022 1.05713 1.06736 -3.07126 -1.06362 -3.10606 -0.96149 1.04615 -1.00484 1.13972 -3.13582 -0.95117 1.19364 -3.07909 -3.05813 -0.91331 1.09714 1.12225 -3.01612 -1.00567 -3.07659 -0.95087 1.05903 -0.97327 1.15244 -3.12084 1.09931 -3.05816 -1.04826 -0.96279 1.20336 -3.06394 -1.01966 1.14849 -3.11736 -0.96709 1.19966 -3.06901 1.00796 3.10535 -1.16193 -3.05952 1.05995 -1.03532 1.09779 -1.06592 3.12199 -0.92662 -3.09034 1.09758 -3.05300 1.06422 -1.03212 1.10109 -1.06488 3.12197 -0.92194 -3.08790 1.09894 -3.03057 1.08687 -1.00639 1.12164 -1.04410 -3.13736 -0.90460 -3.07034 1.11959 3.03147 1.01079 -1.08378 0.90787 -1.11281 3.07581 -1.11745 -3.13813 1.05049 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00005 -0.00004 -0.00007 -0.00001 -0.00006 -0.00001 -0.00008 -0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00020 -0.00017 -0.00018 -0.00002 -0.00002 0.00020 0.00001 0.00005 0.00002 0.00006 0.00003 -0.00007 -0.00002 -0.00001 0.00001 0.00006 -0.00006 -0.00006 0.00009 -0.00007 0.00007 0.00005 -0.00002 -0.00013 0.00014 0.00001 -0.00003 0.00004 0.00002 0.00007 -0.00009 -0.00005 0.00005 0.00000 0.00001 0.00003 -0.00003 0.00005 -0.00005 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00008 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00006 0.00005 -0.00009 -0.00006 0.00002 0.00018 0.00014 0.00016 0.00019 0.00014 0.00017 0.00016 0.00011 0.00013 0.00354 0.00335 0.00343 0.00343 0.00325 0.00332 0.00366 0.00347 0.00355 0.00218 0.00208 0.00213 0.00205 0.00195 0.00200 0.00197 0.00187 0.00192 0.00440 0.00440 0.00439 0.00451 0.00451 0.00450 0.00460 0.00461 0.00460 -0.00030 -0.00021 -0.00022 -0.00009 -0.00011 -0.00008 -0.00056 -0.00054 -0.00053 0.00026 0.00021 0.00028 0.00016 0.00008 0.00010 0.00024 0.00015 0.00017 0.00017 0.00008 0.00011 0.00000 0.00000 0.00004 0.00019 0.00018 0.00022 0.00012 0.00012 0.00016 -0.00029 -0.00038 -0.00033 -0.00012 -0.00020 -0.00016 -0.00015 -0.00024 -0.00019 0.00026 0.00023 0.00030 0.00020 0.00016 0.00023 0.00019 0.00016 0.00023 0.00001 -0.00001 0.00003 0.00004 0.00006 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00011 0.00000 0.00004 -0.00003 0.00005 0.00000 -0.00008 0.00000 -0.00007 -0.00001 -0.00007 0.00005 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00007 -0.00001 0.00006 -0.00002 0.00004 0.00001 -0.00003 -0.00005 0.00003 -0.00001 0.00008 -0.00002 -0.00002 -0.00007 0.00008 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00008 -0.00001 0.00007 0.00001 -0.00003 -0.00007 0.00006 0.00004 -0.00002 0.00002 0.00004 -0.00011 -0.00006 0.00002 0.00008 0.00002 -0.00050 -0.00052 -0.00052 -0.00051 -0.00053 -0.00053 -0.00051 -0.00053 -0.00053 -0.00009 -0.00008 -0.00010 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0.00003 0.00000 0.00007 -0.00006 -0.00008 0.00005 -0.00005 0.00010 0.00006 -0.00009 -0.00014 0.00020 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00006 -0.00006 0.00013 -0.00002 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00006 -0.00005 -0.00001 -0.00007 0.00001 0.00004 -0.00032 -0.00038 -0.00036 -0.00032 -0.00038 -0.00036 -0.00036 -0.00042 -0.00040 0.00345 0.00328 0.00333 0.00326 0.00309 0.00314 0.00356 0.00339 0.00343 0.00236 0.00218 0.00227 0.00222 0.00204 0.00213 0.00212 0.00194 0.00203 0.00464 0.00457 0.00452 0.00478 0.00472 0.00467 0.00494 0.00487 0.00483 -0.00027 -0.00027 -0.00027 -0.00002 -0.00004 -0.00004 -0.00063 -0.00064 -0.00061 0.00018 0.00010 0.00012 -0.00012 -0.00008 -0.00007 0.00004 0.00007 0.00008 -0.00006 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00023 0.00023 0.00022 0.00014 0.00014 0.00012 -0.00052 -0.00052 -0.00052 -0.00027 -0.00027 -0.00027 -0.00032 -0.00033 -0.00032 0.00019 0.00026 0.00024 0.00022 0.00028 0.00027 0.00021 0.00027 0.00025 3.64794 3.64479 3.65008 3.64791 2.78527 1.87292 2.78562 1.87279 2.78541 1.87281 2.78563 1.87271 2.90807 2.09996 2.09454 2.90945 2.09970 2.09459 2.90753 2.09899 2.09490 2.90837 2.09456 2.09956 2.10285 2.08496 2.10146 2.08496 2.10232 2.08558 2.08601 2.10081 1.92756 1.93151 1.87563 1.87743 1.92725 1.92504 1.89701 1.89724 1.89664 1.89774 2.00314 1.88492 1.89888 1.91494 1.90053 1.85578 2.00240 1.88721 1.89890 1.91586 1.89879 1.85500 1.99876 1.89043 1.89642 1.91609 1.89978 1.85708 1.99909 1.89488 1.89236 1.89867 1.91713 1.85632 1.97057 1.92397 1.80882 1.92846 1.94019 1.88707 1.96755 1.92635 1.80832 1.93027 1.93893 1.88764 1.97288 1.92511 1.80743 1.92695 1.94052 1.88610 1.97125 1.80688 1.92614 1.93773 1.92971 1.88715 1.08731 -3.05391 -1.04654 -0.98971 1.15225 -3.12356 -3.09261 -0.95064 1.05673 1.07081 -3.06798 -1.06029 -3.10280 -0.95840 1.04929 -1.00129 1.14311 -3.13238 -0.94881 1.19582 -3.07682 -3.05591 -0.91127 1.09927 1.12437 -3.01418 -1.00364 -3.07195 -0.94631 1.06355 -0.96849 1.15716 -3.11617 1.10425 -3.05329 -1.04343 -0.96306 1.20309 -3.06421 -1.01968 1.14844 -3.11740 -0.96772 1.19902 -3.06962 1.00814 3.10545 -1.16181 -3.05963 1.05987 -1.03539 1.09783 -1.06585 3.12207 -0.92668 -3.09036 1.09756 -3.05296 1.06426 -1.03209 1.10132 -1.06465 3.12219 -0.92180 -3.08777 1.09907 -3.03110 1.08635 -1.00691 1.12137 -1.04437 -3.13763 -0.90492 -3.07066 1.11926 3.03166 1.01105 -1.08353 0.90809 -1.11253 3.07608 -1.11725 -3.13786 1.05074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.016072 0.003704 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.271044e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 6 7 8 9 10 30 11 31 12 32 13 33 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 1.9304 1.9287 1.9315 1.9304 1.4739 0.9911 1.4741 0.991 1.474 0.9911 1.4741 0.991 1.5389 1.1113 1.1084 1.5396 1.1111 1.1084 1.5386 1.1108 1.1086 1.5391 1.1084 1.111 1.1128 1.1033 1.112 1.1033 1.1125 1.1037 1.1039 1.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 10 11 12 13 1 1 1 10 10 14 1 1 1 11 11 16 1 1 1 12 12 18 1 1 1 13 13 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 1 1 1 1 1 1 2 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 13 13 13 7 8 9 8 9 9 30 31 32 33 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 110.4272 110.6834 107.4758 107.5672 110.4262 110.2819 108.6896 108.7057 108.6681 108.7329 114.7707 108.006 108.7959 109.7164 108.8919 106.3242 114.7325 108.134 108.7965 109.7737 108.7874 106.2808 114.5257 108.3219 108.6455 109.7846 108.8493 106.4 114.5396 108.5674 108.4282 108.7894 109.8364 106.3604 112.9056 110.2373 103.635 110.4906 111.1658 108.1218 112.7316 110.3709 103.611 110.5982 111.0903 108.1529 113.0389 110.3 103.5567 110.4061 111.1851 108.0648 112.9404 103.529 110.3599 111.0277 110.5634 108.1233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 30 30 30 31 31 31 32 32 32 33 33 33 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 6 6 6 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 10 10 10 11 11 11 12 12 12 13 13 13 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 13 13 13 13 13 13 13 13 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 6 22 23 7 24 25 8 26 27 9 28 29 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 62.3164 -174.9544 -59.9416 -56.688 66.0412 -178.946 -177.173 -54.4437 60.569 61.1552 -175.9703 -60.9408 -177.964 -55.0895 59.94 -57.5732 65.3013 -179.6692 -54.4982 68.3906 -176.419 -175.2178 -52.329 62.8614 64.3002 -172.8109 -57.6206 -176.2757 -54.4811 60.6778 -55.7644 66.0302 -178.8109 62.9858 -175.2196 -60.0607 -55.1637 68.9472 -175.5507 -58.4224 65.8034 -178.6116 -55.4102 68.7355 -175.8415 57.7517 177.9236 -66.5737 -175.2975 60.7307 -59.3195 62.8988 -61.073 178.8769 -53.0915 -177.0632 62.8866 -174.9242 60.9752 -59.136 63.0876 -61.013 178.8758 -52.8233 -176.9239 62.9649 -173.6391 62.2732 -57.6619 64.2653 -59.8224 -179.7576 -51.8296 -175.9173 64.1476 173.6902 57.9139 -62.0958 52.0169 -63.7593 176.2309 -64.0253 -179.8016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s3s7;s4s8;s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.143804 0.000000 4.143684 6.202316 0.000000 4.143492 6.073246 7.874350 0.000000 4.143512 7.874071 6.073017 6.202645 0.000000 1.875407 2.415357 4.861828 4.830016 5.471901 0.000000 1.875292 4.861864 2.415332 5.472165 4.830051 3.062338 0.000000 1.875119 4.830110 5.472176 2.415324 4.862065 3.062339 3.062197 0.000000 1.875234 5.471972 4.830006 4.861971 2.415285 3.061985 3.062409 3.062480 0.000000 2.892305 1.422535 5.170182 5.113966 6.872273 1.526398 3.555542 3.555555 4.462092 0.000000 2.892256 5.170144 1.422458 6.872440 5.113791 3.555520 1.526384 4.462232 3.555501 4.120183 0.000000 2.891963 5.114025 6.872340 1.422503 5.170320 3.555488 4.462125 1.526260 3.555567 4.120166 5.741426 0.000000 2.892094 6.872355 5.113984 5.170400 1.422429 4.462092 3.555675 3.555764 1.526398 5.741496 4.120183 4.120265 0.000000 2.456473 2.621171 5.893269 4.550351 5.522994 1.097058 4.000502 3.265909 3.213454 2.148703 4.542041 3.259122 4.660775 0.000000 2.462552 2.648107 4.590541 5.869054 5.513221 1.097033 3.273452 4.004183 3.219537 2.146214 3.266983 4.543563 4.667521 1.739921 0.000000 2.456415 5.893430 2.621146 5.523348 4.550527 4.000604 1.097161 3.213763 3.266124 4.542176 2.148740 4.660918 3.259393 4.834413 4.271275 0.000000 2.462503 4.590771 2.648140 5.513646 5.869139 3.273616 1.097054 3.219849 4.004306 3.267171 2.146257 4.667697 4.543795 4.271336 3.615496 1.739930 0.000000 2.456335 4.550453 5.523388 2.621084 5.893563 3.265936 3.213766 1.097093 4.000666 3.259156 4.661036 2.148560 4.542363 3.603158 4.266323 3.452244 2.986191 0.000000 2.462378 5.869162 5.513684 2.648071 4.591288 4.004299 3.219879 1.097067 3.274005 4.543632 4.667860 2.146174 3.267689 4.266432 4.844175 2.986192 3.459888 1.739789 0.000000 2.459926 5.527126 4.553714 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-0.27806 -0.18044 -0.17660 -0.02301 0.07266 0.03688 -0.08269 0.02263 0.00272 0.00115 0.00602 0.02725 0.01998 -0.00695 -0.00628 -0.00639 -0.01627 0.01041 0.00939 -0.01720 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 0.74953 1.22056 0.89637 1.08390 0.79086 0.31975 1.97560 1.97557 1.97582 0.00959 0.00955 0.00957 0.45345 0.45446 0.45148 0.10722 0.11436 0.08475 1.13229 0.85953 0.94508 0.89109 1.18667 1.14305 1.13522 0.38298 0.39425 0.34281 1.13229 0.85953 0.94494 0.89084 1.18664 1.14316 1.13556 0.38284 0.39475 0.34365 1.13229 0.85953 0.94486 0.89066 1.18680 1.14337 1.13532 0.38328 0.39487 0.34317 1.13229 0.85953 0.94489 0.89059 1.14282 1.20626 1.11646 0.39783 0.39823 0.32480 1.17416 0.81423 0.70040 0.78153 0.91056 0.91293 0.91448 0.20317 0.17741 0.23714 1.17416 0.81422 0.70062 0.78185 0.91050 0.91278 0.91451 0.20326 0.17814 0.23742 1.17416 0.81423 0.70019 0.78105 0.91066 0.91313 0.91449 0.20289 0.17774 0.23677 1.17416 0.81423 0.70033 0.78245 0.91404 0.90993 0.91420 0.17944 0.19967 0.24092 1.17435 0.81424 0.74169 0.59152 0.87445 0.89016 0.84508 0.14820 0.15961 0.08222 1.17434 0.81424 0.74132 0.59407 0.87478 0.89026 0.84576 0.14686 0.15885 0.08171 1.17435 0.81424 0.74190 0.58936 0.87428 0.88962 0.84501 0.14786 0.16010 0.08345 1.17434 0.81424 0.74158 0.59185 0.87714 0.88639 0.84630 0.15116 0.15477 0.08445 0.51196 0.27118 0.50876 0.23101 0.51180 0.26858 0.50895 0.23446 0.51174 0.26793 0.50891 0.23345 0.50837 0.23286 0.51216 0.26790 0.52417 0.28782 0.52059 0.24597 0.52321 0.27709 0.52076 0.24926 0.52407 0.28527 0.52150 0.25553 0.52174 0.25785 0.52303 0.27624 0.50005 0.16731 0.49985 0.16651 0.49952 0.16607 0.49959 0.16535 1.7949 -1.8626 -0.0977 2.5885 -96.2332 -117.5159 -84.2791 0.4399 -3.8833 4.6304 3.1095 -18.1732 15.0636 0.4399 -3.8833 4.6304 48.0345 -45.7631 -1.1259 -18.3503 15.5986 23.6964 5.8324 -8.6236 -25.2495 26.8526 -2149.9446 -2406.3937 -597.7521 -86.6098 -99.2918 92.5366 100.5329 -8.1370 15.1352 -1055.9131 -390.3249 -465.1098 -29.0616 38.8906 4.8125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s3s7;s4s8;s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265341 0.000000 4.262205 6.222844 0.000000 4.263294 6.361658 8.127693 0.000000 4.262004 8.117033 6.196253 6.417743 0.000000 1.930365 2.511217 4.960047 4.998445 5.616083 0.000000 1.928739 4.973151 2.509459 5.625240 4.909304 3.169424 0.000000 1.931497 5.009581 5.620521 2.512974 5.053599 3.176607 3.114405 0.000000 1.930391 5.621261 5.008787 4.966841 2.512033 3.113004 3.169426 3.168913 0.000000 2.929818 1.473901 5.280700 5.245183 7.019031 1.538898 3.663900 3.613132 4.520544 0.000000 2.928352 5.279967 1.474104 7.024749 5.100978 3.650701 1.539617 4.522451 3.613231 4.257109 0.000000 2.926628 5.212335 7.015885 1.473994 5.478190 3.586105 4.517462 1.538597 3.678715 4.054366 5.801619 0.000000 2.926251 7.019497 5.240242 5.309663 1.474113 4.518101 3.590962 3.664732 1.539059 5.802332 4.082091 4.311985 0.000000 2.507469 2.798400 5.997151 4.725982 5.656296 1.111259 4.107842 3.401416 3.222889 2.181047 4.627727 3.318291 4.698884 0.000000 2.516669 2.709427 4.627232 6.052094 5.652216 1.108399 3.351638 4.120305 3.288380 2.168253 3.334368 4.611323 4.718315 1.776471 0.000000 2.507717 6.012837 2.798351 5.634505 4.632073 4.109832 1.111121 3.231994 3.388731 4.644469 2.182313 4.709764 3.314372 4.939940 4.364715 0.000000 2.515209 4.651761 2.703257 5.701797 5.976524 3.359880 1.108415 3.284274 4.114494 3.358158 2.167536 4.708770 4.610737 4.373227 3.654057 1.775869 0.000000 2.512627 4.775099 5.600466 2.812178 6.059259 3.427388 3.212296 1.110752 4.108584 3.376395 4.687554 2.181281 4.625303 3.815282 4.404207 3.394277 2.995311 0.000000 2.515710 6.070072 5.727250 2.701931 4.699344 4.118106 3.308811 1.108587 3.328266 4.643438 4.744087 2.167575 3.326320 4.370801 4.955416 3.041468 3.602211 1.777095 0.000000 2.513481 5.627666 4.747032 6.001550 2.700864 3.231598 3.401253 4.110934 1.108403 4.705611 3.352032 4.649661 2.167064 3.412290 3.020997 3.772807 4.387445 4.946303 4.348480 0.000000 2.513318 5.698202 6.062324 4.624616 2.809923 3.284425 4.113147 3.346115 1.111033 4.719546 4.633353 3.359633 2.182564 3.005873 3.578852 4.372207 4.951148 4.368896 3.607367 1.776713 0.000000 3.140796 2.131976 5.934072 4.433414 7.286160 2.192117 4.032341 3.170920 4.825966 1.112776 4.937316 3.435834 5.998087 2.536007 3.098622 4.853726 3.630869 2.756746 4.240115 5.237025 4.914377 0.000000 3.135490 2.038724 4.515974 5.828007 7.270643 2.193542 3.231889 3.923962 4.860436 1.103318 3.725932 4.697939 5.999421 3.106660 2.539129 4.240526 2.691799 3.517838 4.828468 4.981301 5.280738 1.794250 0.000000 3.142997 5.926940 2.133272 7.263537 4.264784 4.016058 2.193567 4.835102 3.175225 4.933133 1.112038 6.008626 3.478141 4.831406 3.602768 2.538309 3.098442 5.226314 4.941203 2.723275 4.233434 5.620496 4.584509 0.000000 3.131385 4.506941 2.038573 7.298037 5.696792 3.212491 2.193227 4.855235 3.928561 3.716071 1.103320 5.987787 4.728253 4.218420 2.664118 3.106943 2.537613 4.961813 5.296218 3.514527 4.812338 4.577660 3.179571 1.794006 0.000000 3.148578 4.386485 7.231848 2.132639 6.149129 3.154325 4.814331 2.190567 4.080136 3.424579 5.987650 1.112504 5.013189 2.721446 4.219938 5.232253 4.887065 2.526919 3.096747 4.890746 3.683990 2.740367 4.239961 6.279875 5.970449 0.000000 3.116967 5.748129 7.305324 2.037979 4.764937 3.856108 4.858109 2.193771 3.235543 4.660117 6.000186 1.103651 3.803104 3.412895 4.747905 4.995455 5.270180 3.107145 2.547131 4.225360 2.668912 4.224723 5.362610 6.005026 6.215948 1.793650 0.000000 3.116660 7.233724 4.429324 5.927377 2.037854 4.809148 3.129349 3.998175 2.192353 5.974774 3.470757 4.952600 1.103860 5.217512 4.908817 2.661233 4.181418 4.789041 3.577152 2.541773 3.107024 6.242594 5.968409 2.830763 4.297412 5.651505 4.632513 0.000000 3.148986 7.317651 5.855015 4.545704 2.132893 4.869237 3.935116 3.243486 2.192384 6.018834 4.754492 3.786946 1.111711 4.976158 5.291205 3.505658 4.817692 4.233024 2.666502 3.097185 2.532635 6.009275 6.259596 4.327789 5.442507 4.665684 3.278809 1.793841 0.000000 4.510572 0.991111 6.954458 6.223699 8.121898 2.661708 5.536344 5.164652 5.650388 2.022594 5.883837 5.084008 7.112136 2.533528 2.917970 6.542724 5.343106 5.065238 6.254445 5.676445 5.535771 2.450319 2.871819 6.402705 5.136132 4.149118 5.514235 7.468105 7.384781 0.000000 4.524169 6.981070 0.991048 8.143333 6.038080 5.541570 2.683049 5.679936 5.158214 5.914896 2.022921 7.138729 5.100735 6.543050 5.327791 2.556388 2.949167 5.683749 5.595318 5.015217 6.250351 6.446479 5.178771 2.431863 2.872744 7.495538 7.407429 4.164894 5.630074 7.690816 0.000000 4.519668 6.266427 8.108959 0.991055 7.118143 5.182970 5.657614 2.665528 5.536873 5.150613 7.119707 2.022378 5.902243 5.047077 6.271259 5.679333 5.544684 2.552073 2.907581 6.543828 5.328078 4.222537 5.630053 7.497428 7.378668 2.449445 2.871283 6.387035 5.160653 6.225158 8.124792 0.000000 4.529648 8.172967 6.972105 6.235828 0.991002 5.701759 5.501971 5.188874 2.681982 7.148264 5.772561 5.329620 2.023219 5.546648 5.791279 5.324243 6.532616 6.259758 4.917729 2.935810 2.566260 7.363965 7.541227 4.982619 6.252826 5.955028 4.469308 2.872415 2.436814 8.057677 6.886886 7.029128 0.000000 0.4722920 0.4532868 0.2894111 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= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 36378 LenC2= 6912 LenP2D= 21991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.48D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -905.821338697027 -905.914267681112 -0.092928984085 -906.231042748582 -0.316775067470 -906.245879242884 -0.014836494302 -906.252751047391 -0.006871804507 -906.252766098785 -0.000015051394 -906.252768413253 -0.000002314468 -906.252006884194 0.000761529059 -906.252007955786 -0.000001071591 -906.252008019601 -0.000000063816 -906.252008123216 -0.000000103615 -906.252008129132 -0.000000005915 -906.252008129431 -0.000000000300 -906.252008129505 -0.000000000073 -906.252008129483 0.000000000022 -906.252008129 15 9.034803412035e+02 -4.104125754449e+03 1.308871724518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 4160749568 MDV= 4033727063 LenX= 4033727063 LenY= 4033694938 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06165854e-01 -7.32812121e-01 -3.84500884e-02 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 14 8 8 8 8 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 -0.000135103 0.000343914 -0.000072739 0.009266261 0.031219945 -0.009054604 -0.008745372 0.031259730 0.009480196 0.009371365 -0.031460973 0.008915536 -0.031519580 -0.008001087 -0.008219778 -0.000600666 0.001872512 -0.002730099 0.000499055 0.001291724 0.002600473 -0.000065282 -0.001816419 0.003065791 -0.000861942 -0.000483222 -0.002662682 -0.010269326 -0.011404331 0.006965177 0.009612350 -0.011590932 -0.007932937 -0.010153936 0.011906828 -0.006480004 0.012201557 0.009462759 0.007132602 0.005223683 -0.006420185 -0.004864526 -0.003481030 0.005365706 -0.004061597 -0.005061163 -0.006337875 0.004876261 0.003546650 0.005384680 0.004190657 0.005156206 0.006357226 0.004723738 -0.003485315 -0.005460244 0.003987638 -0.005626364 0.003685102 -0.003706341 0.006233526 -0.005202857 -0.005171989 0.001997817 -0.008721594 0.011081791 -0.001377757 0.005824496 0.000838745 -0.001719828 -0.008557562 -0.010770101 0.001387044 0.005892281 -0.000793044 0.001924573 0.008689629 -0.011088048 -0.001428987 -0.005961063 -0.000905037 -0.005932590 0.001811603 0.001354691 0.008751939 -0.002460602 0.010207243 0.009535183 -0.006991694 -0.011239015 -0.009861631 -0.007070158 0.011007998 0.009443118 0.006958244 0.011206181 0.006175547 -0.009385583 -0.011882180 0.031519580 0.009188143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -906.271945642810 -906.271996076741 -0.000050433931 -906.271658838523 0.000337238219 -906.271658983158 -0.000000144635 -906.271659353362 -0.000000370204 -906.271659405686 -0.000000052324 -906.271659412671 -0.000000006985 -906.271659412794 -0.000000000123 -906.271659412820 -0.000000000026 -906.271659412812 0.000000000008 -906.271659413 10 9.023286712374e+02 -4.058461000844e+03 1.286769282352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890086. IVT= 116160 IEndB= 116160 NGot= 4160749568 MDV= 4033727063 LenX= 4033727063 LenY= 4033694938 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.457057 -18.763986 -18.761735 -18.761482 -18.759223 -9.957447 -9.954901 -9.954696 -9.952007 -9.899524 -9.898616 -9.898267 -9.897304 -5.078204 -3.488580 -3.488514 -3.488497 -0.929310 -0.926964 -0.926885 -0.924484 -0.706004 -0.682720 -0.681748 -0.677213 -0.584013 -0.575736 -0.563541 -0.563168 -0.459696 -0.456396 -0.452661 -0.450001 -0.447818 -0.421555 -0.417264 -0.408345 -0.400739 -0.380210 -0.364321 -0.362471 -0.358939 -0.350337 -0.343107 -0.336104 -0.331956 -0.306514 -0.303159 -0.291405 -0.283900 -0.267587 -0.263597 -0.263086 -0.226127 -0.224241 -0.217189 -0.216443 0.017572 0.023128 0.032620 0.033788 0.039635 0.050848 0.055554 0.056915 0.080890 0.090878 0.101674 0.105126 0.112352 0.117132 0.121981 0.123717 0.127521 0.132304 0.133896 0.135762 0.152145 0.162646 0.167683 0.172831 0.195140 0.197325 0.209378 0.210262 0.220174 0.224041 0.231729 0.232904 0.237339 0.259625 0.269926 0.285110 0.299119 0.299912 0.302738 0.309404 0.315811 0.328710 0.331968 0.348630 0.350876 0.382754 0.394328 0.397449 0.400999 0.423834 0.466352 0.493672 0.502574 0.537414 0.542406 0.547319 0.551258 0.583757 0.589509 0.593051 0.659473 0.665852 0.676888 0.679676 0.754914 0.769299 0.776288 0.799228 0.811603 0.826738 0.836118 0.849938 0.852612 0.881090 0.890463 0.899853 0.905887 0.921777 0.933987 0.942676 0.966128 0.974881 0.981402 0.999743 1.045427 1.053077 1.063221 1.082308 1.097152 1.111139 1.115391 1.136983 1.150146 1.160801 1.184295 1.200492 1.273528 1.276401 1.330284 1.357863 1.633071 1.639683 1.642676 1.654574 5.062799 5.117163 5.129330 5.662852 22.466428 22.508243 22.532704 22.533690 22.617333 22.623420 22.626873 22.652204 41.479381 41.484399 41.485184 41.487179 143.031849 92.155138 29.119009 29.119017 29.118998 29.119013 15.960595 15.960559 15.960593 15.960549 15.956215 15.956206 15.956193 15.956157 13.056145 12.092200 12.091627 12.091819 2.541871 2.542268 2.541585 2.542087 1.421422 1.538498 1.543582 1.567364 1.546814 1.389217 1.472977 1.472935 1.296329 1.361161 1.348703 1.490205 1.447475 1.171372 1.251412 1.315622 1.243278 1.303356 1.462033 1.413693 1.256850 1.217905 1.279079 1.198531 1.341539 1.535077 1.418760 1.655621 2.037103 1.660418 1.928369 1.858397 2.219619 2.235237 2.227287 2.239248 1.597639 1.362405 1.301709 1.278194 1.409154 1.465908 1.367496 1.325035 1.316506 1.367904 1.669903 1.323092 1.354111 1.388314 1.217166 1.294504 1.147725 1.164218 1.155691 1.199097 1.363695 1.609672 1.567866 1.464638 1.716853 1.766652 1.733648 1.565387 1.735070 1.536532 1.474452 1.481331 1.570034 1.525342 1.261210 1.073089 1.657962 1.363510 1.597605 1.521073 1.573120 1.616090 1.597333 1.386981 1.726586 1.965806 2.348824 2.372235 2.553900 2.724151 1.951016 2.172186 2.271827 1.996555 1.979134 1.975949 1.721913 2.532784 2.203395 2.231506 2.497404 2.420116 2.435866 2.337909 2.688298 2.622341 2.591728 2.610779 2.599416 3.037673 3.102885 3.133553 3.117679 2.933830 2.891204 2.986485 2.809906 3.084482 3.033840 2.790829 2.671921 2.696167 2.842612 2.571142 2.516704 2.569107 2.630578 2.650352 2.624372 2.503682 2.747145 2.775394 2.662218 2.664888 2.661378 2.788023 2.854644 2.851389 3.086833 2.921743 4.784031 4.745149 4.731960 4.714436 9.712426 9.721412 9.725459 22.259408 57.404805 57.404241 57.405299 57.404053 57.390813 57.383035 57.382132 57.382903 105.851479 105.850766 105.850812 105.850769 369.943855 9.023286712374D+02 PT2320.700S Wed May 3 07:13:47 2017 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 Si O O O O 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 1.317621 -0.412973 -0.414202 -0.414168 -0.413700 -0.826001 -0.827455 -0.825312 -0.829351 -0.321511 -0.322196 -0.320162 -0.322222 0.216856 0.260233 0.219618 0.256591 0.220329 0.257642 0.258774 0.219939 0.188012 0.233445 0.199702 0.229974 0.190662 0.222971 0.220407 0.200726 0.332638 0.333640 0.334411 0.335062 0.00000 -9.95745 -9.95490 -9.95470 -9.95201 -9.89952 -9.89862 -9.89827 -9.89730 -5.07820 -3.48858 -3.48851 -3.48850 -0.92931 -0.92696 -0.92689 -0.92448 -0.70600 -0.68272 -0.68175 -0.67721 -0.58401 -0.57574 -0.56354 -0.56317 -0.45970 -0.45640 -0.45266 -0.45000 -0.44782 -0.42155 -0.41726 -0.40835 -0.40074 -0.38021 -0.36432 -0.36247 -0.35894 -0.35034 -0.34311 -0.33610 -0.33196 -0.30651 -0.30316 -0.29140 -0.28390 -0.26759 -0.26360 -0.26309 -0.22613 -0.22424 -0.21719 -0.21644 0.01757 0.02313 0.03262 0.03379 0.03963 0.05085 0.05555 0.05691 0.08089 0.09088 0.10167 0.10513 0.11235 0.11713 0.12198 0.12372 0.12752 0.13230 0.13390 0.13576 0.15214 0.16265 0.16768 0.17283 0.19514 0.19732 0.20938 0.21026 0.22017 0.22404 0.23173 0.23290 0.23734 0.25963 0.26993 0.28511 0.29912 0.29991 0.30274 0.30940 0.31581 0.32871 0.33197 0.34863 0.35088 0.38275 0.39433 0.39745 0.40100 0.42383 0.46635 0.49367 0.50257 0.53741 0.54241 0.54732 0.55126 0.58376 0.58951 0.59305 0.65947 0.66585 0.67689 0.67968 0.75491 0.76930 0.77629 0.79923 0.81160 0.82674 0.83612 0.84994 0.85261 0.88109 0.89046 0.89985 0.90589 0.92178 0.93399 0.94268 0.96613 0.97488 0.98140 0.99974 1.04543 1.05308 1.06322 1.08231 1.09715 1.11114 1.11539 1.13698 1.15015 1.16080 1.18429 1.20049 1.27353 1.27640 1.33028 1.35786 1.63307 1.63968 1.64268 1.65457 5.06280 5.11716 5.12933 5.66285 22.46643 22.50824 22.53270 22.53369 22.61733 22.62342 22.62687 22.65220 41.47938 41.48440 41.48518 41.48718 143.03185 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 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-0.28604 -0.21472 -0.36465 0.07517 0.13502 0.01825 0.19288 0.15440 0.14995 -0.09600 -0.04802 -0.31140 0.24384 0.17424 -0.17581 0.15189 -0.05834 -0.18831 -0.00952 0.06029 0.05599 0.05286 -0.09828 0.15152 0.02202 0.15669 -0.20969 -0.19983 -0.06313 0.22569 0.98061 1.07211 -0.82384 -0.56473 0.17736 -0.25285 -0.48807 -0.01295 0.16709 0.77011 0.45433 0.35774 -0.29445 -0.21226 -0.04114 -0.18413 -0.11049 -0.00655 0.00600 0.08246 0.02292 0.10788 -0.04399 0.14424 0.13012 -0.37110 0.17704 0.00251 0.15842 0.10965 -0.14667 -0.15573 0.02964 -0.22873 0.14281 -0.01848 0.05067 0.08012 -0.08511 0.02031 0.00173 0.00390 0.00258 0.02329 -0.00982 0.01153 -0.00270 -0.01108 -0.00612 -0.02273 -0.00002 -0.01744 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 0.74955 1.22054 0.89683 1.08382 0.79127 0.37236 1.97404 1.97414 1.97468 0.01044 0.01037 0.01017 0.43780 0.43916 0.44221 0.13122 0.13126 0.09679 1.13239 0.85946 0.94947 0.90650 1.21902 1.12011 1.08870 0.43029 0.41113 0.31685 1.13239 0.85946 0.94938 0.90667 1.20469 1.11942 1.10374 0.41694 0.41054 0.33141 1.13238 0.85946 0.94923 0.90612 1.23261 1.12077 1.07495 0.44406 0.41255 0.30371 1.13238 0.85946 0.94920 0.90635 1.11964 1.19231 1.11633 0.41239 0.40302 0.34454 1.17423 0.81428 0.69936 0.79003 0.89477 0.90239 0.90293 0.19475 0.18608 0.23980 1.17423 0.81427 0.69966 0.78838 0.89469 0.90262 0.90285 0.19473 0.18697 0.23739 1.17423 0.81428 0.69916 0.78876 0.89208 0.90523 0.90282 0.18571 0.19474 0.23938 1.17423 0.81428 0.69949 0.78714 0.89763 0.89806 0.90436 0.17377 0.20290 0.23944 1.17443 0.81424 0.74040 0.61021 0.86905 0.86234 0.83960 0.14929 0.13553 0.10232 1.17443 0.81425 0.74002 0.61334 0.86702 0.86457 0.84029 0.14749 0.13835 0.10216 1.17444 0.81424 0.74058 0.60836 0.86831 0.86043 0.84159 0.14402 0.13803 0.10665 1.17443 0.81425 0.74013 0.61127 0.85820 0.87542 0.83750 0.13088 0.15826 0.10019 0.50596 0.27659 0.50407 0.24394 0.50584 0.27517 0.50422 0.24645 0.50592 0.27261 0.50422 0.24745 0.50379 0.24576 0.50622 0.27587 0.51558 0.29801 0.51663 0.25524 0.51493 0.28752 0.51683 0.25701 0.51552 0.29483 0.51746 0.26393 0.51755 0.26386 0.51505 0.28816 0.49066 0.17838 0.49066 0.17798 0.49021 0.17703 0.49034 0.17725 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 Si O O O O 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 1.253352 -0.433912 -0.434624 -0.435834 -0.435616 -0.798617 -0.795795 -0.796391 -0.791313 -0.297445 -0.301920 -0.296643 -0.300536 0.217455 0.251986 0.218994 0.249327 0.221471 0.248330 0.250445 0.217911 0.186416 0.228132 0.197545 0.226163 0.189643 0.218612 0.218589 0.196792 0.330966 0.331351 0.332755 0.332409 0.00000 6.33430869e-01 -7.58780451e-01 6.00269971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6100 -1.9286 0.1526 2.5170 -99.6035 -119.3092 -79.8412 0.6561 -4.2079 3.6476 -0.0189 -19.7246 19.7434 0.6561 -4.2079 3.6476 43.0864 -52.7696 2.7778 -21.7036 18.5439 25.8512 9.9675 -7.3346 -23.3317 12.4462 -2353.3093 -2556.0582 -601.2782 -90.6959 -117.8997 108.7824 112.0430 -18.2926 10.1071 -1086.5055 -372.4197 -440.9098 -31.3232 35.5453 -3.1503 0 -906.2716594 4.057E-9 6.809E-6 -0.0140266,-14.6647269,14.6787535,0.4877861,-3.1284342,2.7119267 C01 [X(C8H20O4Si1)] 0.6334309 -0.7587805 0.060027 @ -0.000015939 0.000003524 0.000004831 0.000005163 -0.000001118 -0.000008898 0.000000553 0.000003252 0.000006210 -0.000004097 -0.000000111 0.000006619 -0.000004586 0.000000237 -0.000000086 0.000012371 0.000010533 -0.000014811 -0.000004801 0.000015450 0.000010029 0.000009826 -0.000010446 0.000015092 -0.000016164 -0.000014027 -0.000001772 -0.000013591 -0.000008778 0.000007190 0.000008664 -0.000011488 0.000003265 -0.000001783 0.000006045 -0.000015240 0.000009728 0.000013838 -0.000010281 0.000001440 -0.000003512 0.000009965 0.000005700 -0.000004860 -0.000000848 -0.000000456 -0.000000115 -0.000005062 0.000004620 -0.000008085 0.000001223 -0.000004639 -0.000004957 -0.000005106 0.000006762 -0.000003926 -0.000006676 0.000004460 0.000003149 0.000000833 0.000001547 0.000005028 -0.000001589 0.000003872 0.000000024 -0.000001634 0.000003475 -0.000003340 0.000004255 -0.000002785 -0.000002777 0.000005277 -0.000001379 0.000002306 0.000004158 -0.000003221 -0.000003118 0.000000339 -0.000001777 -0.000000310 0.000002110 -0.000005855 0.000008143 -0.000000543 -0.000004222 0.000005187 -0.000004265 0.000002593 -0.000000295 0.000005361 0.000006873 0.000001741 -0.000003303 0.000000876 -0.000005268 -0.000008900 -0.000003227 0.000008070 0.000002257 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s3s7;s4s8;s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000029338 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H20O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16869999999994 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s3s7;s4s8;s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28392.inp" -scrdir="/scratch/" chk=000029338-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029338 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 28 16 16 16 16 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 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000051 0.000015 0.028504 0.008654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.903991e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.0913641233 178 404 178 57 57 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 33 33 33 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 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s3s7;s4s8;s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265342 0.000000 4.262205 6.222844 0.000000 4.263294 6.361659 8.127693 0.000000 4.262004 8.117033 6.196254 6.417742 0.000000 1.930365 2.511217 4.960046 4.998445 5.616083 0.000000 1.928740 4.973151 2.509459 5.625240 4.909304 3.169424 0.000000 1.931496 5.009582 5.620522 2.512974 5.053598 3.176607 3.114406 0.000000 1.930391 5.621262 5.008788 4.966841 2.512033 3.113004 3.169426 3.168913 0.000000 2.929819 1.473901 5.280700 5.245183 7.019031 1.538898 3.663900 3.613133 4.520544 0.000000 2.928352 5.279967 1.474105 7.024749 5.100978 3.650700 1.539618 4.522451 3.613231 4.257109 0.000000 2.926628 5.212335 7.015886 1.473994 5.478190 3.586105 4.517462 1.538597 3.678716 4.054366 5.801619 0.000000 2.926251 7.019497 5.240242 5.309662 1.474113 4.518101 3.590962 3.664731 1.539059 5.802332 4.082091 4.311984 0.000000 2.507469 2.798400 5.997151 4.725982 5.656296 1.111260 4.107843 3.401416 3.222890 2.181048 4.627727 3.318291 4.698884 0.000000 2.516669 2.709428 4.627232 6.052095 5.652216 1.108399 3.351638 4.120306 3.288380 2.168253 3.334368 4.611324 4.718315 1.776471 0.000000 2.507717 6.012838 2.798352 5.634505 4.632073 4.109832 1.111122 3.231994 3.388731 4.644469 2.182314 4.709765 3.314372 4.939940 4.364716 0.000000 2.515209 4.651760 2.703257 5.701797 5.976524 3.359879 1.108415 3.284274 4.114493 3.358157 2.167536 4.708770 4.610736 4.373227 3.654057 1.775869 0.000000 2.512627 4.775099 5.600466 2.812179 6.059260 3.427388 3.212296 1.110753 4.108585 3.376395 4.687555 2.181282 4.625303 3.815283 4.404207 3.394277 2.995310 0.000000 2.515710 6.070072 5.727250 2.701931 4.699344 4.118105 3.308811 1.108587 3.328267 4.643438 4.744087 2.167576 3.326320 4.370802 4.955416 3.041467 3.602210 1.777095 0.000000 2.513481 5.627667 4.747033 6.001550 2.700864 3.231598 3.401254 4.110934 1.108403 4.705612 3.352032 4.649662 2.167064 3.412290 3.020997 3.772807 4.387445 4.946303 4.348480 0.000000 2.513317 5.698202 6.062325 4.624616 2.809923 3.284425 4.113147 3.346114 1.111033 4.719546 4.633353 3.359633 2.182564 3.005873 3.578852 4.372207 4.951147 4.368897 3.607367 1.776713 0.000000 3.140796 2.131976 5.934072 4.433415 7.286160 2.192118 4.032342 3.170921 4.825966 1.112776 4.937317 3.435834 5.998087 2.536007 3.098623 4.853726 3.630869 2.756746 4.240115 5.237026 4.914377 0.000000 3.135491 2.038724 4.515973 5.828008 7.270643 2.193542 3.231889 3.923963 4.860436 1.103318 3.725931 4.697939 5.999421 3.106660 2.539129 4.240526 2.691798 3.517838 4.828468 4.981301 5.280738 1.794251 0.000000 3.142997 5.926940 2.133273 7.263537 4.264784 4.016058 2.193567 4.835101 3.175225 4.933133 1.112038 6.008626 3.478141 4.831406 3.602769 2.538309 3.098442 5.226314 4.941202 2.723274 4.233433 5.620496 4.584509 0.000000 3.131385 4.506941 2.038573 7.298037 5.696792 3.212491 2.193227 4.855235 3.928560 3.716070 1.103320 5.987787 4.728253 4.218419 2.664118 3.106944 2.537613 4.961813 5.296217 3.514527 4.812338 4.577660 3.179570 1.794006 0.000000 3.148578 4.386485 7.231848 2.132639 6.149129 3.154325 4.814331 2.190567 4.080136 3.424579 5.987649 1.112503 5.013188 2.721446 4.219938 5.232252 4.887064 2.526919 3.096746 4.890746 3.683990 2.740367 4.239961 6.279875 5.970449 0.000000 3.116967 5.748129 7.305324 2.037979 4.764938 3.856108 4.858109 2.193770 3.235544 4.660117 6.000186 1.103650 3.803104 3.412896 4.747905 4.995455 5.270179 3.107145 2.547131 4.225361 2.668912 4.224723 5.362610 6.005026 6.215948 1.793650 0.000000 3.116660 7.233724 4.429325 5.927376 2.037853 4.809148 3.129349 3.998174 2.192352 5.974774 3.470757 4.952600 1.103859 5.217512 4.908817 2.661233 4.181418 4.789042 3.577152 2.541773 3.107024 6.242594 5.968409 2.830763 4.297412 5.651505 4.632513 0.000000 3.148985 7.317651 5.855015 4.545703 2.132893 4.869236 3.935116 3.243485 2.192384 6.018834 4.754492 3.786946 1.111711 4.976158 5.291205 3.505657 4.817691 4.233024 2.666501 3.097185 2.532635 6.009275 6.259595 4.327789 5.442506 4.665683 3.278809 1.793840 0.000000 4.510573 0.991112 6.954458 6.223699 8.121898 2.661708 5.536344 5.164653 5.650389 2.022594 5.883837 5.084008 7.112137 2.533528 2.917970 6.542725 5.343106 5.065238 6.254445 5.676446 5.535771 2.450319 2.871820 6.402705 5.136132 4.149119 5.514235 7.468106 7.384781 0.000000 4.524169 6.981070 0.991048 8.143333 6.038080 5.541569 2.683049 5.679936 5.158214 5.914896 2.022921 7.138729 5.100735 6.543050 5.327791 2.556388 2.949167 5.683749 5.595318 5.015217 6.250351 6.446479 5.178770 2.431863 2.872745 7.495538 7.407429 4.164895 5.630073 7.690816 0.000000 4.519667 6.266427 8.108959 0.991055 7.118143 5.182970 5.657614 2.665528 5.536873 5.150613 7.119707 2.022378 5.902242 5.047077 6.271259 5.679333 5.544684 2.552073 2.907581 6.543828 5.328078 4.222537 5.630053 7.497427 7.378668 2.449444 2.871283 6.387035 5.160653 6.225158 8.124792 0.000000 4.529647 8.172967 6.972105 6.235828 0.991002 5.701758 5.501971 5.188874 2.681982 7.148264 5.772561 5.329620 2.023219 5.546648 5.791279 5.324243 6.532616 6.259759 4.917729 2.935810 2.566260 7.363965 7.541227 4.982618 6.252825 5.955027 4.469309 2.872415 2.436814 8.057677 6.886885 7.029128 0.000000 C8H20O4Si 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 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;s2s6;s3s7;s4s8;s5s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4722920 0.4532868 0.2894111 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= 7503 NPrTT= 36378 LenC2= 6912 LenP2D= 21991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.48D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -905.866860671204 -905.933168794211 -0.066308123008 -906.243710689551 -0.310541895340 -906.263688448617 -0.019977759066 -906.271990226749 -0.008301778132 -906.272003001612 -0.000012774863 -906.272004742978 -0.000001741366 -906.271659610955 0.000345132023 -906.271659951286 -0.000000340332 -906.271660104963 -0.000000153677 -906.271660154090 -0.000000049127 -906.271660163677 -0.000000009587 -906.271660163786 -0.000000000109 -906.271660163813 -0.000000000026 -906.271660163815 -0.000000000003 -906.271660164 15 9.023286663532e+02 -4.058460952780e+03 1.286769262140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783544. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.90D-15 1.00D-09 XBig12= 1.28D+02 3.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.90D-15 1.00D-09 XBig12= 1.51D+01 5.65D-01. 99 vectors produced by pass 2 Test12= 6.90D-15 1.00D-09 XBig12= 3.41D-02 1.68D-02. 99 vectors produced by pass 3 Test12= 6.90D-15 1.00D-09 XBig12= 5.87D-06 2.17D-04. 45 vectors produced by pass 4 Test12= 6.90D-15 1.00D-09 XBig12= 2.50D-10 1.70D-06. 3 vectors produced by pass 5 Test12= 6.90D-15 1.00D-09 XBig12= 2.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.495 -0.130 133.406 -1.969 1.886 115.744 199.422 -0.578 206.651 -3.589 3.808 193.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.400S Wed May 3 07:20:22 2017 -65.45706 -18.76399 -18.76174 -18.76148 -18.75922 -9.95745 -9.95490 -9.95470 -9.95201 -9.89952 -9.89862 -9.89827 -9.89730 -5.07820 -3.48858 -3.48851 -3.48850 -0.92931 -0.92697 -0.92688 -0.92448 -0.70600 -0.68272 -0.68175 -0.67721 -0.58401 -0.57574 -0.56354 -0.56317 -0.45970 -0.45640 -0.45266 -0.45000 -0.44782 -0.42155 -0.41726 -0.40835 -0.40074 -0.38021 -0.36432 -0.36247 -0.35894 -0.35034 -0.34311 -0.33610 -0.33196 -0.30651 -0.30316 -0.29140 -0.28390 -0.26759 -0.26360 -0.26309 -0.22613 -0.22424 -0.21719 -0.21644 0.01757 0.02313 0.03262 0.03379 0.03963 0.05085 0.05555 0.05691 0.08089 0.09088 0.10167 0.10513 0.11235 0.11713 0.12198 0.12372 0.12752 0.13230 0.13390 0.13576 0.15215 0.16265 0.16768 0.17283 0.19514 0.19732 0.20938 0.21026 0.22017 0.22404 0.23173 0.23290 0.23734 0.25963 0.26993 0.28511 0.29912 0.29991 0.30274 0.30940 0.31581 0.32871 0.33197 0.34863 0.35087 0.38275 0.39433 0.39745 0.40100 0.42383 0.46635 0.49367 0.50257 0.53741 0.54241 0.54732 0.55126 0.58376 0.58951 0.59305 0.65947 0.66585 0.67689 0.67967 0.75491 0.76930 0.77629 0.79923 0.81160 0.82674 0.83612 0.84994 0.85261 0.88109 0.89046 0.89985 0.90589 0.92178 0.93399 0.94268 0.96613 0.97488 0.98140 0.99974 1.04543 1.05308 1.06322 1.08231 1.09715 1.11114 1.11539 1.13698 1.15015 1.16080 1.18429 1.20049 1.27353 1.27640 1.33028 1.35786 1.63307 1.63968 1.64268 1.65457 5.06280 5.11716 5.12933 5.66285 22.46643 22.50824 22.53270 22.53369 22.61733 22.62342 22.62687 22.65220 41.47938 41.48440 41.48518 41.48718 143.03185 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 Si O O O O 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 1.253361 -0.433913 -0.434624 -0.435834 -0.435615 -0.798621 -0.795817 -0.796381 -0.791316 -0.297430 -0.301907 -0.296655 -0.300545 0.217450 0.251992 0.218997 0.249336 0.221470 0.248323 0.250449 0.217907 0.186412 0.228129 0.197544 0.226163 0.189645 0.218612 0.218591 0.196793 0.330965 0.331352 0.332755 0.332410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O O O C C C C C C C C 1.253361 -0.102948 -0.103272 -0.103079 -0.103205 -0.329178 -0.327483 -0.326588 -0.322959 0.117111 0.121801 0.111601 0.114839 0.00000 6.34218865e-01 -7.58749226e-01 5.26790398e-02 1.34495158e+02 -1.30259317e-01 1.33406052e+02 -1.96856259e+00 1.88607082e+00 1.15744130e+02 -0.0005 0.0015 0.0015 8.3000 12.8295 14.9469 25.8179 33.9492 43.0967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2992 33.8542 42.8928 50.5714 67.4788 75.0488 78.7239 88.1444 90.7705 114.0013 143.3352 149.9513 216.7617 232.2086 235.1697 267.3953 271.1905 289.1454 312.3920 316.5092 323.9226 336.5870 380.6399 418.7427 426.3592 657.2391 695.5353 704.7444 709.8067 748.7848 754.7062 763.7631 802.0327 913.2383 923.7690 930.9229 940.3858 943.8430 965.9416 971.8327 975.2636 1020.7917 1022.8701 1036.7598 1041.6421 1114.3381 1119.3488 1120.6871 1128.3476 1194.3204 1202.6458 1208.7095 1216.2326 1274.2753 1278.7885 1284.0256 1287.7077 1320.7229 1321.9129 1324.1905 1325.9760 1379.5314 1380.8243 1382.0561 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