Gaussian 09 GINC-KIMIK2021 CBGUSER 000170789 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.20139999999992 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,6,5,7,2,3,4,1/E:(1,2,3)(5,6)(7,8)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33SiOOOCCC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s7;s8;s9;s2;s3;s4;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11075.inp" -scrdir="/scratch/" chk=000170789.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 000170789 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R33 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 2 3 4 5 12 13 14 6 16 17 7 18 19 8 9 10 20 11 21 15 22 15 23 24 25 26 27 28 29 30 31 32 33 1.6781 1.6769 1.6776 1.8787 1.4207 1.4203 1.4204 1.5335 1.097 1.0971 1.5084 1.0985 1.0985 1.3866 1.3865 1.3949 1.0863 1.3948 1.0863 1.3947 1.086 1.395 1.0861 1.0955 1.0955 1.0943 1.0944 1.0955 1.0954 1.0953 1.0954 1.0943 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 1 1 1 1 6 6 16 5 5 5 7 7 18 6 6 8 7 7 10 7 7 11 8 8 15 9 9 15 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 10 10 11 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 4 5 4 5 5 12 13 14 6 16 17 16 17 17 7 18 19 18 19 19 8 9 9 10 20 20 11 21 21 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 109.313 108.6661 109.308 108.9341 110.5891 109.9983 119.3717 119.5786 119.5069 115.2667 108.2123 108.0061 109.4527 109.567 105.9171 111.6427 110.5736 110.4954 109.1826 109.394 105.3517 119.4023 119.4052 121.1925 119.4097 121.1343 119.4559 119.4059 121.1288 119.4651 119.9917 120.0026 120.0057 119.9956 120.01 119.9943 111.2499 111.2646 108.0552 110.1929 107.9693 107.9696 108.0478 111.4247 111.1202 107.9547 107.9128 110.2366 111.1133 111.4871 108.0259 110.2486 107.8839 107.9336 120.0045 120.001 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 17 17 17 5 5 18 18 19 19 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 12 12 12 13 13 13 14 14 14 6 16 17 6 16 17 6 16 17 24 25 26 27 28 29 30 31 32 7 18 19 7 18 19 7 18 19 8 9 8 9 8 9 10 20 10 20 11 21 11 21 15 22 15 22 15 23 15 23 11 33 11 33 10 33 10 33 -58.8253 59.9456 -179.9982 -60.3962 -179.0003 59.9962 59.6201 178.629 -60.0064 -179.9938 57.1198 -57.1177 59.6109 -63.2755 -177.5131 -60.7588 176.3548 62.1173 61.6928 -61.5893 -179.9527 177.4294 58.9957 -64.3646 64.8012 -58.6147 -177.0453 177.9713 56.2008 -60.043 -59.805 178.4245 62.1807 55.93 -65.8405 177.9157 -90.0305 89.9968 32.5396 -147.4331 147.3516 -32.6211 -179.974 0.1669 -0.0019 -179.8609 179.9752 -0.1524 0.003 179.8755 -0.0012 -179.9608 179.8603 -0.0994 -0.0012 179.9597 -179.8757 0.0851 0.003 -179.9726 179.9627 -0.013 -0.0018 179.9738 -179.9627 0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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= 8515 NPrTT= 41984 LenC2= 7673 LenP2D= 24526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.02D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00079 0.00102 0.00171 0.00325 0.00380 0.00696 0.01278 0.01603 0.02147 0.02157 0.02159 0.02179 0.02191 0.02215 0.02222 0.02300 0.03085 0.03365 0.03917 0.04189 0.05376 0.05645 0.07205 0.07577 0.08095 0.08892 0.09147 0.09873 0.10044 0.10250 0.10509 0.10541 0.10553 0.11481 0.12156 0.12786 0.14000 0.15130 0.15666 0.15884 0.15916 0.15998 0.15999 0.16003 0.16009 0.16019 0.16041 0.16082 0.16271 0.17213 0.18147 0.19330 0.20826 0.21946 0.22006 0.22010 0.23293 0.23628 0.24865 0.26312 0.28241 0.31604 0.32638 0.33776 0.33884 0.33922 0.33997 0.34048 0.34178 0.34190 0.34208 0.34289 0.34330 0.34363 0.34609 0.34898 0.35242 0.35271 0.35277 0.35292 0.35744 0.37054 0.38672 0.40368 0.42306 0.42372 0.42975 0.43729 0.46457 0.46797 0.47691 0.51673 RFO step: Lambda=-5.75753192D-08. 1 2 3 0.00163880 0.00000161 0.00000000 0.00000136 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 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 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 3.25724 3.25140 3.25092 3.57658 2.76269 2.75445 2.75399 2.94788 2.09182 2.09193 2.87718 2.09134 2.09242 2.68163 2.68156 2.67045 2.07413 2.67047 2.07437 2.67270 2.07138 2.67274 2.07139 2.09266 2.09292 2.08325 2.08293 2.09382 2.09814 2.09661 2.09439 2.08283 2.07079 1.95323 1.94890 1.84930 1.76885 1.98124 1.96555 2.20121 2.19213 2.19166 1.97796 1.90752 1.88808 1.92133 1.91723 1.84685 1.95002 1.90209 1.90737 1.92467 1.92161 1.85555 2.10749 2.10958 2.06562 2.11095 2.08297 2.08925 2.11104 2.08354 2.08859 2.09665 2.09258 2.09394 2.09655 2.09277 2.09385 1.94736 1.93764 1.86647 1.89707 1.90998 1.90476 1.86305 1.94533 1.95828 1.90241 1.89745 1.89600 1.95018 1.95255 1.86247 1.89410 1.89956 1.90383 2.08555 2.09880 2.09881 -0.86765 1.10157 -3.03565 -1.30747 2.89678 0.78485 0.80091 2.88295 -1.27733 -3.04418 1.08921 -0.91382 1.08857 -1.06122 -3.06425 -0.90880 -3.05859 1.22156 0.81731 -1.30170 2.90534 -2.94104 1.26661 -0.86422 1.15250 -0.97526 -3.05624 3.10769 0.97644 -1.04448 -1.03332 3.11862 1.09769 0.99365 -1.13759 3.12467 -1.56307 1.54393 0.55516 -2.62103 2.59730 -0.57888 3.10111 -0.04662 -0.00674 3.12871 -3.10115 0.04699 0.00666 -3.12838 0.00181 3.13780 -3.13362 0.00237 -0.00164 -3.13792 3.13338 -0.00290 0.00335 3.13880 -3.13263 0.00282 -0.00344 -3.13889 3.13284 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-0.00002 0.00007 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00033 -0.00030 0.00019 -0.00030 -0.00002 -0.00037 -0.00039 -0.00030 -0.00070 -0.00095 -0.00076 -0.00078 -0.00089 -0.00071 -0.00072 -0.00098 -0.00080 -0.00081 -0.00016 -0.00018 -0.00021 0.00125 0.00131 0.00131 0.00214 0.00209 0.00204 0.00011 0.00017 0.00018 -0.00028 -0.00022 -0.00021 -0.00025 -0.00020 -0.00018 0.00070 0.00076 0.00065 0.00071 0.00057 0.00062 0.00012 0.00015 0.00006 0.00010 -0.00010 -0.00012 -0.00004 -0.00007 -0.00004 -0.00002 -0.00008 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00004 0.00005 0.00006 -0.00008 -0.00006 -0.00011 0.00000 0.00004 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00002 -0.00012 -0.00002 0.00007 0.00003 0.00028 0.00030 0.00005 -0.00002 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-0.00014 0.00013 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00017 -0.00028 0.00017 0.00001 -0.00061 0.00054 -0.00028 0.00051 0.00002 0.00010 -0.00036 0.00025 0.00005 -0.00006 0.00002 0.00004 -0.00003 0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00020 -0.00005 0.00015 0.00006 0.00012 0.00004 -0.00009 0.00015 -0.00005 -0.00003 -0.00001 -0.00011 0.00011 -0.00003 0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00053 -0.00078 -0.00053 -0.00088 -0.00094 -0.00087 -0.00133 -0.00111 -0.00098 -0.00095 -0.00106 -0.00092 -0.00089 -0.00103 -0.00089 -0.00086 -0.00085 -0.00085 -0.00085 0.00285 0.00294 0.00292 0.00283 0.00275 0.00271 -0.00043 -0.00039 -0.00039 -0.00079 -0.00075 -0.00075 -0.00077 -0.00073 -0.00073 0.00104 0.00109 0.00100 0.00106 0.00095 0.00100 0.00010 0.00009 0.00005 0.00004 -0.00007 -0.00011 -0.00002 -0.00006 0.00000 -0.00003 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00007 -0.00003 -0.00003 0.00001 0.00009 0.00005 0.00006 0.00002 3.25716 3.25139 3.25107 3.57658 2.76298 2.75431 2.75412 2.94785 2.09185 2.09189 2.87720 2.09136 2.09240 2.68161 2.68156 2.67045 2.07413 2.67048 2.07436 2.67269 2.07138 2.67275 2.07139 2.09262 2.09286 2.08323 2.08295 2.09381 2.09815 2.09657 2.09438 2.08285 2.07079 1.95340 1.94861 1.84947 1.76886 1.98062 1.96609 2.20093 2.19264 2.19168 1.97806 1.90716 1.88833 1.92137 1.91717 1.84687 1.95006 1.90206 1.90743 1.92463 1.92159 1.85553 2.10748 2.10958 2.06563 2.11094 2.08301 2.08922 2.11104 2.08353 2.08860 2.09665 2.09258 2.09394 2.09654 2.09278 2.09386 1.94728 1.93744 1.86641 1.89722 1.91004 1.90488 1.86309 1.94524 1.95843 1.90235 1.89742 1.89598 1.95007 1.95266 1.86245 1.89417 1.89952 1.90383 2.08555 2.09879 2.09882 -0.86766 1.10150 -3.03512 -1.30825 2.89624 0.78397 0.79997 2.88208 -1.27866 -3.04530 1.08823 -0.91477 1.08752 -1.06214 -3.06514 -0.90982 -3.05948 1.22070 0.81647 -1.30255 2.90448 -2.93820 1.26955 -0.86131 1.15533 -0.97251 -3.05353 3.10726 0.97605 -1.04487 -1.03411 3.11787 1.09694 0.99288 -1.13832 3.12394 -1.56203 1.54502 0.55616 -2.61997 2.59825 -0.57788 3.10121 -0.04653 -0.00670 3.12875 -3.10123 0.04689 0.00664 -3.12844 0.00181 3.13776 -3.13362 0.00234 -0.00169 -3.13794 3.13337 -0.00288 0.00329 3.13878 -3.13267 0.00282 -0.00334 -3.13884 3.13290 -0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.009251 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160478e-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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 2 3 4 5 12 13 14 6 16 17 7 18 19 8 9 10 20 11 21 15 22 15 23 24 25 26 27 28 29 30 31 32 33 1.7237 1.7206 1.7203 1.8926 1.462 1.4576 1.4573 1.5599 1.1069 1.107 1.5225 1.1067 1.1073 1.4191 1.419 1.4131 1.0976 1.4132 1.0977 1.4143 1.0961 1.4144 1.0961 1.1074 1.1075 1.1024 1.1022 1.108 1.1103 1.1095 1.1083 1.1022 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 1 6 6 16 5 5 5 7 7 18 6 6 8 7 7 10 7 7 11 8 8 15 9 9 15 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 10 10 11 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 4 5 4 5 5 12 13 14 6 16 17 16 17 17 7 18 19 18 19 19 8 9 9 10 20 20 11 21 21 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 111.9118 111.6637 105.9569 101.3474 113.5166 112.6179 126.1201 125.6 125.5727 113.3288 109.2929 108.1792 110.0838 109.8491 105.8166 111.728 108.9819 109.284 110.2754 110.1002 106.315 120.7502 120.8699 118.3511 120.9483 119.3456 119.7052 120.9534 119.3779 119.6676 120.129 119.8962 119.9741 120.1235 119.9068 119.969 111.5754 111.0183 106.9407 108.694 109.4341 109.1346 106.7448 111.4594 112.2014 108.9999 108.7157 108.6327 111.7372 111.8726 106.7119 108.5242 108.8368 109.0816 119.4934 120.2527 120.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 17 17 17 5 5 18 18 19 19 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 12 12 12 13 13 13 14 14 14 6 16 17 6 16 17 6 16 17 24 25 26 27 28 29 30 31 32 7 18 19 7 18 19 7 18 19 8 9 8 9 8 9 10 20 10 20 11 21 11 21 15 22 15 22 15 23 15 23 11 33 11 33 10 33 10 -49.7127 63.1156 -173.93 -74.9124 165.973 44.9683 45.8888 165.1808 -73.1855 -174.4189 62.407 -52.3581 62.3707 -60.8034 -175.5686 -52.0703 -175.2444 69.9905 46.8287 -74.5819 166.4634 -168.5094 72.5713 -49.5164 66.0334 -55.8783 -175.1097 178.0574 55.946 -59.8446 -59.2051 178.6835 62.893 56.9322 -65.1791 179.0303 -89.5573 88.4607 31.8082 -150.1738 148.8145 -33.1675 177.6807 -2.6714 -0.3863 179.2616 -177.6831 2.6925 0.3815 -179.243 0.1035 179.7826 -179.5432 0.136 -0.0938 -179.7893 179.5295 -0.166 0.1922 179.8403 -179.4867 0.1614 -0.1969 -179.845 179.4984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,6,5,7,2,3,4,1/E:(1,2,3)(5,6)(7,8)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33SiOOOCCC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s7;s8;s9;s2;s3;s4;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678089 0.000000 1.676945 2.736697 0.000000 1.677633 2.726255 2.729893 0.000000 1.878738 2.903531 2.925349 2.915461 0.000000 2.887992 4.284864 3.455136 3.453400 1.533450 0.000000 4.239740 5.418837 4.861347 4.826703 2.516530 1.508397 0.000000 5.012936 6.095262 5.908494 5.276368 3.328796 2.500283 1.386565 0.000000 5.041601 6.116304 5.367510 5.909013 3.328458 2.500234 1.386465 2.415814 0.000000 6.323845 7.299409 7.188624 6.656265 4.551267 3.782212 2.401668 1.394947 2.789780 0.000000 6.346466 7.316867 6.750848 7.168062 4.550881 3.782038 2.401449 2.789601 1.394848 2.416013 0.000000 2.678270 1.420727 3.254389 3.250669 4.247806 5.522061 6.757158 7.431509 7.462039 8.672143 8.698201 0.000000 2.679729 3.271667 1.420343 4.062529 3.417627 3.994983 5.166596 6.380227 5.316834 7.522343 6.644122 3.807167 0.000000 2.679393 3.249744 4.061868 1.420368 3.403181 3.996837 5.108263 5.198595 6.340065 6.506456 7.450129 3.794388 5.305726 0.000000 6.896633 7.840397 7.550277 7.488302 5.052494 4.281398 2.773000 2.415811 2.416024 1.394709 1.394998 9.242281 7.635632 7.521414 0.000000 2.453872 3.083975 3.159518 3.829385 1.097045 2.162281 2.757636 3.746773 3.116965 4.764363 4.286578 4.450006 3.172943 4.379135 4.986616 0.000000 2.451038 3.080673 3.835145 3.135046 1.097105 2.163788 2.729168 3.095142 3.703271 4.253195 4.714140 4.446518 4.396608 3.139453 4.940655 1.751370 0.000000 3.066939 4.573098 3.736303 3.053217 2.177599 1.098460 2.137927 2.631591 3.339188 3.998126 4.495459 5.688098 4.582482 3.468009 4.756666 3.078114 2.546742 0.000000 3.098019 4.591350 3.086351 3.797048 2.176645 1.098506 2.140659 3.341105 2.635665 4.498230 4.002044 5.714410 3.461770 4.640452 4.760237 2.519791 3.078461 1.747066 0.000000 4.850533 5.921966 5.923158 4.792598 3.405292 2.716105 2.158787 1.086349 3.403868 2.148589 3.875914 7.182705 6.610647 4.495433 3.396593 4.076174 2.983812 2.452325 3.681361 0.000000 4.903239 5.960602 4.920057 5.965410 3.404733 2.715947 2.158589 3.403790 1.086287 3.876032 2.148548 7.238994 4.639233 6.610081 3.396827 2.984625 4.034251 3.680524 2.456433 4.307436 0.000000 7.061871 7.978966 8.048882 7.222713 5.354566 4.652823 3.387298 2.154123 3.875763 1.085983 3.400185 9.327886 8.474392 6.882734 2.153942 5.653264 4.898852 4.698518 5.442026 2.472203 4.962012 0.000000 7.098174 8.007644 7.344101 8.047117 5.354261 4.652849 3.387245 3.875692 2.154202 3.400163 1.086091 9.371238 7.049269 8.414333 2.154170 4.926549 5.599381 5.439836 4.702870 4.962001 2.472402 4.297042 0.000000 2.956175 2.084895 2.917967 3.665120 4.625629 5.773975 7.078298 7.906311 7.663385 9.163281 8.954382 1.095502 3.285927 4.506303 9.633242 4.729553 5.048112 5.993171 5.757563 7.743940 7.295584 9.899191 9.553454 0.000000 2.955580 2.085046 3.657055 2.912535 4.625481 5.773512 7.065453 7.609868 7.924913 8.899571 9.170320 1.095467 4.506826 3.279503 9.606901 5.051182 4.726026 5.730548 6.028739 7.213476 7.794963 9.475716 9.924544 1.796850 0.000000 3.596623 2.044436 4.230605 4.221517 4.937417 6.327097 7.446479 8.072094 8.096975 9.239674 9.261304 1.094317 4.567581 4.544024 9.781412 5.001647 4.997969 6.562798 6.582781 7.838909 7.884629 9.863322 9.899623 1.771256 1.771231 0.000000 3.596583 4.226169 2.044101 4.767592 4.401870 4.754249 5.923119 7.183225 5.977667 8.312155 7.295385 4.529353 1.094436 6.103363 8.360776 4.187583 5.419719 5.272161 4.036892 7.437629 5.198878 9.288983 7.620077 3.807235 5.162512 5.298989 0.000000 2.940770 2.919882 2.086694 4.423547 3.794614 4.688621 5.791108 6.947846 5.927160 8.056699 7.194872 3.297108 1.095519 5.544974 8.164301 3.405747 4.620543 5.315479 4.327801 7.158589 5.273962 8.983759 7.571975 2.728916 4.179518 3.859620 1.771201 0.000000 2.977570 3.719765 2.082870 4.451440 3.053021 3.459741 4.415720 5.709408 4.369840 6.746229 5.657490 4.547342 1.095354 5.593523 6.724245 2.594913 4.081568 4.241779 2.866443 6.094512 3.615119 7.746080 5.998921 4.195640 5.271663 5.248606 1.770597 1.797249 0.000000 2.980173 3.701970 4.454132 2.082804 3.038976 3.464490 4.344745 4.240996 5.645453 5.503907 6.646638 4.538077 5.596453 1.095348 6.586900 4.061606 2.559193 2.900536 4.294687 3.469929 6.066121 5.821084 7.654001 5.271697 4.193924 5.228828 6.457874 5.903012 5.673889 0.000000 2.938008 2.891508 4.419780 2.087388 3.778594 4.688380 5.734750 5.822088 6.900902 7.066402 7.978668 3.279716 5.542546 1.095412 8.050672 4.597447 3.375053 4.338795 5.360238 5.155491 7.145131 7.418790 8.913703 4.172805 2.726095 3.828603 6.399144 5.566294 5.897445 1.797288 0.000000 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74952 1.22059 0.89617 1.08436 0.82966 0.08093 1.97810 1.97439 1.97107 0.00851 0.01091 0.01365 0.47821 0.41423 0.36122 0.15453 0.06835 0.12135 1.13217 0.85971 0.91580 0.93248 0.99776 1.28755 1.20310 0.23606 0.53365 0.47382 1.13215 0.85974 0.91534 0.93027 1.28621 0.99404 1.21161 0.52956 0.22051 0.48379 1.13215 0.85974 0.91513 0.93021 1.28522 0.99522 1.21164 0.52858 0.22230 0.48333 1.17415 0.81428 0.69874 0.79462 0.91945 0.92090 0.89311 0.23832 0.34561 0.16963 1.17422 0.81414 0.71943 0.69182 0.86164 0.94451 0.88573 0.05565 0.22627 0.12836 1.17436 0.81387 0.75882 0.35447 0.90099 0.93171 0.77392 -0.14803 -0.25090 0.15730 1.17434 0.81401 0.75187 0.52795 0.91665 0.93689 0.78834 0.11022 0.17329 0.23768 1.17434 0.81401 0.75197 0.52725 0.91655 0.93762 0.78791 0.10718 0.17912 0.23455 1.17438 0.81410 0.75622 0.50528 0.91409 0.94025 0.76950 0.03917 0.10206 0.22088 1.17438 0.81410 0.75619 0.50563 0.91449 0.93935 0.76984 0.04296 0.09515 0.22442 1.17428 0.81439 0.74594 0.65517 0.70847 0.97216 0.98067 0.05164 0.19331 0.21685 1.17429 0.81440 0.74562 0.65716 0.96492 0.75268 0.94227 0.18785 0.08538 0.19771 1.17429 0.81439 0.74557 0.65704 0.96207 0.75649 0.94130 0.18601 0.08863 0.19712 1.17437 0.81414 0.75472 0.51625 0.92820 0.91820 0.78141 0.15585 -0.03056 0.23490 0.51041 0.21781 0.51034 0.21549 0.51610 0.25793 0.51621 0.25905 0.52111 0.23937 0.52118 0.23926 0.52122 0.24928 0.52118 0.24940 0.51850 0.25846 0.51844 0.25779 0.51820 0.25031 0.51756 0.24266 0.51879 0.25813 0.52001 0.26966 0.52005 0.26999 0.51874 0.25763 0.51769 0.24298 0.52057 0.24705 -0.3291 0.0628 1.6057 1.6403 -91.9014 -82.8211 -108.0069 0.2789 4.5104 0.1262 2.3417 11.4220 -13.7638 0.2789 4.5104 0.1262 -62.5081 0.2914 -3.7903 -14.2041 0.0505 44.5810 -30.3799 0.1672 -2.7260 -1.0766 -4755.9473 -1018.4173 -418.5572 2.6477 20.2245 1.7958 0.8214 6.6580 -0.5671 -947.3877 -1012.2492 -262.0759 1.0578 -16.2660 -0.7472 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 0 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,6,5,7,2,3,4,1/E:(1,2,3)(5,6)(7,8)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33SiOOOCCC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s7;s8;s9;s2;s3;s4;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.723655 0.000000 1.720565 2.853905 0.000000 1.720315 2.849517 2.661690 0.000000 1.892642 2.889076 3.023434 3.007647 0.000000 2.890311 4.292928 3.558810 3.440738 1.559949 0.000000 4.264822 5.436084 4.978397 4.862988 2.551486 1.522540 0.000000 5.081521 6.114837 6.070511 5.394935 3.397630 2.557583 1.419057 0.000000 5.104809 6.188875 5.519894 5.971230 3.389231 2.559067 1.419020 2.437174 0.000000 6.403600 7.321499 7.364762 6.797148 4.625234 3.860211 2.464390 1.413140 2.819891 0.000000 6.422203 7.383680 6.916797 7.264221 4.619126 3.861245 2.464434 2.819990 1.413154 2.443437 0.000000 2.842385 1.461953 3.452785 3.551752 4.315737 5.645578 6.863956 7.550040 7.596237 8.774028 8.813986 0.000000 2.829262 3.646103 1.457594 4.072123 3.543547 4.024525 5.207654 6.480909 5.369835 7.633847 6.713821 4.219845 0.000000 2.828475 3.405293 4.070093 1.457347 3.758027 4.228589 5.436520 5.611874 6.702077 6.958090 7.866059 3.991878 5.460785 0.000000 6.985256 7.889375 7.734317 7.623985 5.132534 4.374803 2.852838 2.450252 2.450216 1.414331 1.414355 9.349479 7.738666 7.981235 0.000000 2.488336 3.114340 3.262657 3.930192 1.106943 2.201067 2.800756 3.812158 3.177308 4.830868 4.346194 4.500707 3.329244 4.757206 5.055712 0.000000 2.472831 3.012953 3.931521 3.300416 1.107004 2.198088 2.779364 3.171113 3.771472 4.329378 4.787802 4.456294 4.557678 3.615966 5.022588 1.766002 0.000000 3.033881 4.525630 3.817475 2.982512 2.186615 1.106691 2.170413 2.708970 3.419607 4.101940 4.603539 5.792605 4.591571 3.583911 4.880193 3.105093 2.556404 0.000000 3.073117 4.613518 3.157579 3.699318 2.190966 1.107261 2.168612 3.412900 2.714293 4.598381 4.105347 5.850744 3.399187 4.758896 4.879155 2.549392 3.106371 1.771797 0.000000 4.918572 5.927184 6.078312 4.924559 3.476869 2.758441 2.178310 1.097585 3.432995 2.176891 3.917540 7.306261 6.721976 4.901429 3.442406 4.147739 3.067067 2.502126 3.734123 0.000000 4.962044 6.063222 5.058044 5.993963 3.462952 2.761534 2.178730 3.433332 1.097707 3.917559 2.176598 7.391752 4.662059 6.924399 3.442245 3.050196 4.103314 3.744733 2.514271 4.341826 0.000000 7.146808 7.989482 8.229847 7.384738 5.433388 4.734056 3.453869 2.177744 3.915990 1.096125 3.438221 9.420863 8.601430 7.348864 2.179655 5.725310 4.978499 4.802909 5.545956 2.503379 5.013645 0.000000 7.176469 8.090622 7.506766 8.137413 5.424150 4.735619 3.453970 3.916097 2.177877 3.438190 1.096132 9.486972 7.106727 8.828828 2.179627 4.986723 5.676230 5.553013 4.808901 5.013634 2.503008 4.346238 0.000000 3.059678 2.134073 3.068572 3.813823 4.687227 5.890676 7.191471 8.032831 7.817907 9.284552 9.098827 1.107387 3.683335 4.538770 9.768719 4.790884 5.059072 6.082118 5.887870 7.864373 7.469249 10.011035 9.702986 0.000000 3.241768 2.127294 3.974600 3.394059 4.816566 6.038076 7.304432 7.857527 8.187869 9.125118 9.411861 1.107523 4.980957 3.517870 9.838026 5.208608 4.842483 5.985386 6.311780 7.464487 8.072905 9.686908 10.163212 1.799752 0.000000 3.706953 2.071674 4.359088 4.557677 4.899350 6.347821 7.431359 8.077009 8.080950 9.209999 9.213545 1.102408 4.903489 4.863862 9.732971 4.913995 4.913820 6.591409 6.611259 7.876391 7.884258 9.833829 9.839708 1.803878 1.800648 0.000000 3.698059 4.606555 2.065255 4.652973 4.483958 4.707971 5.892487 7.200067 5.985464 8.349259 7.324911 5.007445 1.102239 6.094494 8.408306 4.334781 5.533675 5.183483 3.903562 7.450341 5.194572 9.334555 7.653492 4.310652 5.682117 5.738993 0.000000 3.218986 3.488480 2.129301 4.626079 4.006670 4.789769 5.893241 7.133828 5.992492 8.238479 7.270032 3.843302 1.108000 5.914655 8.302161 3.608987 4.898570 5.416810 4.305737 7.384391 5.277067 9.196493 7.606621 3.226803 4.751437 4.333641 1.799393 0.000000 3.071407 4.018207 2.140176 4.422400 3.134518 3.436436 4.405474 5.751260 4.379056 6.803109 5.687381 4.873531 1.110290 5.763734 6.780774 2.731502 4.196223 4.201399 2.753496 6.142391 3.601435 7.816219 6.025394 4.518499 5.671545 5.479693 1.798068 1.801806 0.000000 3.174858 3.797924 4.612314 2.133642 3.510080 3.858406 4.837308 4.783090 6.180568 6.071420 7.226592 4.647702 5.898770 1.109477 7.184569 4.559406 3.127578 3.155704 4.597595 3.975090 6.565265 6.370364 8.240523 5.304829 4.293815 5.403574 6.610509 6.389570 6.003924 0.000000 3.105457 3.080919 4.416955 2.134398 4.195486 4.976077 6.149039 6.317677 7.364483 7.616459 8.507098 3.395088 5.767590 1.108305 8.621769 5.067699 3.931454 4.484388 5.532604 5.626464 7.561811 7.982346 9.447830 4.099896 2.744919 4.149586 6.468474 6.025739 6.162824 1.800168 0.000000 3.703611 4.383882 4.664085 2.064576 4.691688 4.920320 6.135865 6.255775 7.430331 7.600230 8.595373 4.783560 6.103727 1.102189 8.674247 5.721336 4.619588 4.116697 5.352047 5.473189 7.655123 7.935242 9.572727 5.210326 4.166205 5.703540 6.589588 6.635385 6.470893 1.798725 1.800514 0.000000 8.054968 8.895970 8.809513 8.700437 6.188167 5.470573 3.948653 3.444312 3.444297 2.182388 2.182413 10.355343 8.763808 9.008120 1.095816 6.058017 6.023568 5.956533 5.955607 4.348125 4.347888 2.514056 2.514005 10.796174 10.854029 10.688795 9.425906 9.294920 7.779169 8.172382 9.628020 9.695924 0.000000 0.9366502 0.2356134 0.2121342 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= 190 190 190 190 190 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 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 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= 8515 NPrTT= 41984 LenC2= 7627 LenP2D= 24162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.14D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -943.796628971241 -943.896991018007 -0.100362046766 -944.147418142990 -0.250427124983 -944.158163460538 -0.010745317548 -944.164819180214 -0.006655719676 -944.165058318015 -0.000239137800 -944.165074983300 -0.000016665285 -944.165078043768 -0.000003060468 -944.164751483563 0.000326560204 -944.164751821548 -0.000000337984 -944.164751782424 0.000000039123 -944.164751948900 -0.000000166476 -944.164751954527 -0.000000005627 -944.164751954681 -0.000000000153 -944.164751954733 -0.000000000052 -944.164751954735 -0.000000000002 -944.164751955 16 9.409862257417e+02 -4.476322727522e+03 1.461921403077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29473685e-01 2.46959282e-02 6.31732304e-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 14 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030474384 -0.000363599 0.001587829 -0.012183599 0.000617014 0.019844032 0.010218072 -0.006756566 -0.022748204 0.010390610 0.006246451 -0.023390033 0.006948904 0.000632758 0.006282308 0.000662989 -0.000195975 -0.007606646 0.030197423 0.000971718 -0.012437559 -0.007538587 -0.013456083 0.002928700 -0.007934028 0.013152733 0.003730411 -0.005303544 -0.011735866 0.002171319 -0.005750154 0.011307413 0.002932696 0.020447819 -0.000423720 0.010483473 0.002457688 0.017855089 -0.002124724 0.001826404 -0.017807387 -0.002238665 -0.013150767 -0.000072585 0.004225055 -0.002113667 0.004574557 0.004894149 -0.002129649 -0.004685912 0.004457920 0.003161156 -0.005104029 -0.002387148 0.002879195 0.005157730 -0.002062021 0.004780797 -0.004836932 -0.002479558 0.004670998 0.005110541 -0.002108264 -0.003684748 -0.005932783 0.000810625 -0.003771315 0.005731128 0.001178890 0.004906850 0.004684996 -0.005996082 0.004699119 -0.004780597 -0.006114517 0.002242734 -0.000084294 0.005956263 0.001676329 0.003697156 -0.004254463 0.001864104 0.002516794 0.008948736 -0.008314556 0.003846316 0.004437914 -0.008463013 -0.003474447 0.004502201 0.001731895 -0.002382044 0.009050560 0.001591000 -0.003895623 -0.004341322 -0.006542073 -0.000113955 0.001866123 0.030474384 0.008616046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.182137537355 -944.182150420237 -0.000012882882 -944.182149831367 0.000000588870 -944.182150584679 -0.000000753312 -944.182150585624 -0.000000000945 -944.182150586729 -0.000000001105 -944.182150586782 -0.000000000053 -944.182150586778 0.000000000003 -944.182150587 8 9.398045702437e+02 -4.420610665204e+03 1.434983761880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.519974 -18.752944 -18.751288 -18.749108 -9.943931 -9.941688 -9.939688 -9.913533 -9.905801 -9.905235 -9.905117 -9.903813 -9.903067 -9.902812 -9.893560 -5.135233 -3.547270 -3.546439 -3.543882 -0.920796 -0.898367 -0.896189 -0.776186 -0.714247 -0.671825 -0.656789 -0.630788 -0.614449 -0.608718 -0.571967 -0.544004 -0.519361 -0.478088 -0.457533 -0.429713 -0.427214 -0.414362 -0.410441 -0.397748 -0.395140 -0.387989 -0.382856 -0.382177 -0.375185 -0.373475 -0.370307 -0.369388 -0.350573 -0.325748 -0.313727 -0.310824 -0.292673 -0.291290 -0.274643 -0.261239 -0.235085 -0.229953 -0.226192 -0.224102 -0.219778 -0.214192 -0.036506 -0.035742 0.010074 0.039744 0.048383 0.063128 0.084569 0.093011 0.096960 0.099051 0.108157 0.121066 0.125968 0.133189 0.135594 0.139828 0.147650 0.151734 0.154233 0.158580 0.163396 0.169860 0.173107 0.174252 0.175346 0.177339 0.195569 0.203663 0.211231 0.220541 0.224852 0.231139 0.243280 0.246846 0.265295 0.266567 0.270077 0.275472 0.285539 0.293881 0.298819 0.302188 0.320736 0.325189 0.328464 0.330212 0.344685 0.353841 0.356456 0.368895 0.377362 0.382663 0.403062 0.405440 0.408640 0.423523 0.425778 0.436603 0.445238 0.456020 0.472238 0.485006 0.495482 0.498380 0.527717 0.546446 0.550028 0.611841 0.628739 0.634847 0.662579 0.695735 0.712832 0.729834 0.737754 0.761531 0.778289 0.797980 0.812152 0.825998 0.839892 0.860895 0.892757 0.894954 0.914897 0.921889 0.931455 0.946616 0.976475 1.000001 1.022166 1.032725 1.037786 1.050398 1.061187 1.075842 1.081993 1.093540 1.102321 1.109809 1.123039 1.146805 1.150087 1.170710 1.184942 1.217500 1.227283 1.269188 1.319534 1.392657 1.494649 1.560191 1.610157 1.711943 4.942792 5.005510 5.027728 5.561569 22.335730 22.487655 22.511357 22.518703 22.533264 22.554880 22.603970 22.649853 22.675645 22.682142 22.779114 41.492202 41.500774 41.556459 142.909800 92.156698 29.118903 29.118713 29.118773 15.960291 15.960273 15.960198 15.955520 15.957321 15.956052 15.955883 15.956337 15.955013 15.955115 15.956139 13.064927 12.099978 12.099024 12.103138 2.532170 2.641031 2.662863 1.473938 1.437295 1.602580 1.566497 1.640427 1.663579 1.680308 1.466607 1.428414 1.404361 1.775060 1.009777 1.580264 1.521357 1.300939 1.293943 1.234727 1.114924 1.150531 1.190665 1.193023 1.246744 1.288876 1.459523 1.219598 1.170273 1.423202 1.155991 1.047186 1.333280 1.605072 1.939702 1.999685 2.050330 2.175788 2.059668 1.135605 2.260426 1.357759 1.364826 1.458486 2.199422 1.875319 1.578125 1.203127 1.400151 1.443173 1.429002 1.410842 1.343221 1.296549 1.284724 1.887173 1.193857 1.211891 1.211917 1.099893 1.160422 1.314088 1.286777 1.125243 1.303270 1.175763 1.220641 1.288126 1.468843 1.344504 1.672642 1.158964 1.060084 1.336574 1.063331 1.358960 1.273678 1.414771 1.552106 1.296028 1.335705 1.477486 1.537733 1.487878 1.877669 1.939613 1.346116 1.949314 1.719278 1.904851 1.732634 1.926705 1.841300 1.538416 1.604646 2.065520 1.724760 2.147820 2.214996 2.081046 1.977513 2.388031 2.021151 2.069335 2.075352 2.104129 2.364454 1.963685 2.219879 2.189139 3.142006 2.094188 1.786043 2.271768 2.461618 2.731732 2.748620 2.387572 2.709593 2.799149 2.723532 2.807834 2.618538 3.020939 2.942974 3.038782 2.955514 2.989122 2.857764 2.993269 2.987308 2.741850 2.758470 2.680428 2.981913 2.820349 2.627436 2.635132 2.677374 2.646534 2.704512 2.582143 2.620844 2.811180 2.723137 2.720696 2.955395 2.775801 2.703718 2.907612 2.680211 2.787581 2.926912 4.980746 5.002771 5.285672 9.666406 9.691071 9.697450 22.194206 57.407238 57.390005 57.389276 57.389911 57.411415 57.406367 57.405024 57.396007 57.395881 57.381542 57.381448 105.849952 105.849437 105.844675 369.876260 9.398045702437D+02 PT6910.700S Tue Sep 5 23:38:52 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.584246 -0.572102 -0.563223 -0.563524 -0.968809 -0.501777 0.533496 -0.431239 -0.430495 -0.235925 -0.236528 -0.512888 -0.522283 -0.522912 -0.247476 0.271776 0.274170 0.225973 0.224745 0.239520 0.239555 0.229499 0.229415 0.223042 0.223763 0.231490 0.239778 0.223075 0.210330 0.209963 0.223635 0.239331 0.232379 0.00000 -9.94169 -9.93969 -9.91353 -9.90580 -9.90524 -9.90512 -9.90381 -9.90307 -9.90281 -9.89356 -5.13523 -3.54727 -3.54644 -3.54388 -0.92080 -0.89837 -0.89619 -0.77619 -0.71425 -0.67182 -0.65679 -0.63079 -0.61445 -0.60872 -0.57197 -0.54400 -0.51936 -0.47809 -0.45753 -0.42971 -0.42721 -0.41436 -0.41044 -0.39775 -0.39514 -0.38799 -0.38286 -0.38218 -0.37518 -0.37348 -0.37031 -0.36939 -0.35057 -0.32575 -0.31373 -0.31082 -0.29267 -0.29129 -0.27464 -0.26124 -0.23509 -0.22995 -0.22619 -0.22410 -0.21978 -0.21419 -0.03651 -0.03574 0.01007 0.03974 0.04838 0.06313 0.08457 0.09301 0.09696 0.09905 0.10816 0.12107 0.12597 0.13319 0.13559 0.13983 0.14765 0.15173 0.15423 0.15858 0.16340 0.16986 0.17311 0.17425 0.17535 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.22059 0.89623 1.08484 0.82710 0.11820 1.97698 1.97247 1.97022 0.00923 0.01198 0.01367 0.46256 0.39155 0.35973 0.17152 0.09812 0.11649 1.13225 0.85968 0.91976 0.93550 0.99536 1.27894 1.17592 0.27748 0.54375 0.47395 1.13224 0.85968 0.92062 0.93366 1.25975 0.97092 1.22334 0.52832 0.23683 0.50920 1.13224 0.85969 0.91975 0.93584 1.28641 0.97064 1.19756 0.54265 0.23970 0.49804 1.17421 0.81429 0.69960 0.80045 0.90170 0.91856 0.88433 0.23034 0.33702 0.16728 1.17426 0.81417 0.71783 0.70608 0.85203 0.94081 0.87724 0.06012 0.23298 0.12741 1.17443 0.81393 0.75685 0.39874 0.88890 0.91505 0.76487 -0.13822 -0.24624 0.16372 1.17440 0.81405 0.75170 0.55087 0.90442 0.92540 0.78018 0.10193 0.17070 0.24034 1.17440 0.81405 0.75162 0.54989 0.90458 0.92481 0.78075 0.10398 0.16778 0.24042 1.17442 0.81415 0.75577 0.51926 0.90231 0.93123 0.76814 0.04555 0.09139 0.22455 1.17442 0.81415 0.75576 0.51899 0.90196 0.93140 0.76834 0.04329 0.09388 0.22485 1.17437 0.81442 0.74674 0.66326 0.69256 0.96154 0.96716 0.05562 0.19515 0.20501 1.17437 0.81444 0.74542 0.66699 0.94514 0.71302 0.96422 0.18336 0.06884 0.21574 1.17437 0.81443 0.74581 0.66370 0.95661 0.70569 0.95929 0.19305 0.06405 0.20965 1.17442 0.81418 0.75454 0.53407 0.91859 0.90828 0.77608 0.15259 -0.02769 0.23801 0.50584 0.22679 0.50511 0.22062 0.51155 0.25989 0.51252 0.26794 0.51637 0.25406 0.51650 0.25603 0.51630 0.26017 0.51632 0.26032 0.51270 0.26493 0.51416 0.27243 0.51406 0.25764 0.51367 0.24763 0.51386 0.26835 0.51408 0.28351 0.51417 0.28047 0.51357 0.27192 0.51382 0.24945 0.51599 0.25672 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.548999 -0.592588 -0.574552 -0.582530 -0.927775 -0.502938 0.507961 -0.413981 -0.412263 -0.226762 -0.227049 -0.475844 -0.491535 -0.486636 -0.243070 0.267374 0.274274 0.228553 0.219541 0.229570 0.227477 0.223531 0.223357 0.222363 0.213412 0.228305 0.238705 0.217793 0.202412 0.205365 0.214507 0.236730 0.227293 0.00000 -6.10678480e-02 4.34685879e-02 6.09280837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1552 0.1105 1.5486 1.5603 -91.2484 -81.4753 -107.2085 -0.7733 4.8046 0.2949 2.0623 11.8355 -13.8978 -0.7733 4.8046 0.2949 -56.7009 0.8907 -8.3161 -8.1868 -6.4292 50.7496 -22.6567 1.8749 -9.6645 1.7187 -4889.7374 -1052.3848 -511.7043 19.3245 55.0325 47.1135 1.5646 35.2743 0.7177 -961.9535 -1035.2433 -275.8126 8.1178 -25.8068 21.5895 0 -944.1821506 4.715E-9 1.906E-5 1.5332752,8.7993793,-10.3326546,-0.5749657,3.5720671,0.2192255 C01 [X(C11H18O3Si1)] -0.0610678 0.0434686 0.6092808 @ 0.000022069 -0.000038574 0.000003514 -0.000096229 -0.000015978 -0.000006755 -0.000029794 0.000045615 0.000014808 0.000004903 0.000002440 0.000048428 -0.000009162 0.000006046 -0.000022660 0.000004111 0.000003902 0.000013809 -0.000010692 -0.000004160 0.000000969 0.000012771 0.000004847 -0.000004049 0.000002069 0.000003134 -0.000010667 -0.000005807 0.000003853 0.000003814 0.000000493 0.000005090 -0.000002929 0.000116256 0.000014493 -0.000001086 0.000010835 -0.000032019 -0.000014858 0.000002692 -0.000015793 0.000003150 -0.000001409 0.000001263 -0.000008476 0.000018839 0.000008906 0.000001277 -0.000011498 0.000008764 -0.000005224 0.000000100 -0.000002309 -0.000003922 0.000000761 -0.000003847 -0.000000284 -0.000002884 0.000000002 0.000003861 0.000000969 -0.000001007 -0.000005106 -0.000001456 0.000003257 0.000000248 0.000000126 0.000002471 -0.000008059 -0.000011429 -0.000003182 0.000004132 -0.000020463 0.000004872 0.000006860 -0.000009132 0.000005582 0.000000110 0.000002007 -0.000000883 -0.000006344 0.000004747 0.000003819 -0.000006495 0.000004272 -0.000000195 -0.000003211 0.000002930 -0.000001261 -0.000000669 -0.000003290 -0.000004780 0.000003232 0.000003142 -0.000008626 0.000008049 -0.000000846 0.000004258 -0.000005465 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,6,5,7,2,3,4,1/E:(1,2,3)(5,6)(7,8)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33SiOOOCCC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s7;s8;s9;s2;s3;s4;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170789 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.20139999999992 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,6,5,7,2,3,4,1/E:(1,2,3)(5,6)(7,8)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33SiOOOCCC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s7;s8;s9;s2;s3;s4;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12610.inp" -scrdir="/scratch/" chk=000170789-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 000170789 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000120 0.000022 0.094978 0.030157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.196808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.6401972647 194 444 194 61 61 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 0 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,6,5,7,2,3,4,1/E:(1,2,3)(5,6)(7,8)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33SiOOOCCC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s7;s8;s9;s2;s3;s4;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.723655 0.000000 1.720565 2.853905 0.000000 1.720315 2.849517 2.661690 0.000000 1.892642 2.889076 3.023434 3.007647 0.000000 2.890311 4.292928 3.558811 3.440738 1.559949 0.000000 4.264823 5.436084 4.978398 4.862989 2.551487 1.522540 0.000000 5.081521 6.114837 6.070511 5.394935 3.397631 2.557583 1.419057 0.000000 5.104809 6.188875 5.519895 5.971230 3.389231 2.559068 1.419020 2.437174 0.000000 6.403600 7.321498 7.364762 6.797148 4.625234 3.860210 2.464390 1.413140 2.819891 0.000000 6.422204 7.383681 6.916798 7.264222 4.619126 3.861246 2.464434 2.819990 1.413154 2.443437 0.000000 2.842385 1.461953 3.452785 3.551752 4.315737 5.645579 6.863957 7.550040 7.596237 8.774028 8.813987 0.000000 2.829261 3.646103 1.457594 4.072123 3.543547 4.024525 5.207653 6.480908 5.369835 7.633846 6.713821 4.219845 0.000000 2.828475 3.405293 4.070093 1.457346 3.758027 4.228588 5.436520 5.611873 6.702076 6.958089 7.866059 3.991878 5.460784 0.000000 6.985256 7.889374 7.734317 7.623985 5.132534 4.374803 2.852837 2.450252 2.450216 1.414331 1.414355 9.349478 7.738665 7.981234 0.000000 2.488335 3.114340 3.262657 3.930191 1.106943 2.201067 2.800756 3.812157 3.177308 4.830867 4.346194 4.500707 3.329244 4.757205 5.055712 0.000000 2.472831 3.012953 3.931521 3.300416 1.107004 2.198089 2.779365 3.171114 3.771472 4.329378 4.787803 4.456294 4.557678 3.615965 5.022588 1.766002 0.000000 3.033881 4.525630 3.817475 2.982512 2.186614 1.106690 2.170414 2.708970 3.419607 4.101939 4.603539 5.792604 4.591570 3.583910 4.880193 3.105092 2.556404 0.000000 3.073118 4.613518 3.157579 3.699319 2.190967 1.107261 2.168613 3.412901 2.714293 4.598381 4.105348 5.850745 3.399187 4.758896 4.879155 2.549392 3.106371 1.771797 0.000000 4.918572 5.927184 6.078312 4.924560 3.476869 2.758440 2.178310 1.097584 3.432995 2.176890 3.917539 7.306261 6.721975 4.901429 3.442406 4.147738 3.067068 2.502126 3.734123 0.000000 4.962044 6.063222 5.058044 5.993963 3.462952 2.761534 2.178729 3.433332 1.097706 3.917559 2.176598 7.391752 4.662059 6.924399 3.442245 3.050196 4.103314 3.744733 2.514271 4.341826 0.000000 7.146807 7.989482 8.229847 7.384738 5.433388 4.734055 3.453869 2.177744 3.915990 1.096125 3.438221 9.420863 8.601430 7.348863 2.179655 5.725309 4.978499 4.802909 5.545956 2.503378 5.013645 0.000000 7.176470 8.090622 7.506766 8.137414 5.424150 4.735619 3.453970 3.916097 2.177877 3.438190 1.096132 9.486972 7.106727 8.828827 2.179627 4.986723 5.676231 5.553013 4.808901 5.013634 2.503008 4.346238 0.000000 3.059677 2.134073 3.068572 3.813822 4.687227 5.890676 7.191471 8.032831 7.817907 9.284552 9.098828 1.107387 3.683335 4.538770 9.768719 4.790884 5.059071 6.082118 5.887871 7.864373 7.469249 10.011034 9.702986 0.000000 3.241768 2.127295 3.974600 3.394058 4.816566 6.038077 7.304433 7.857527 8.187869 9.125118 9.411861 1.107523 4.980957 3.517869 9.838026 5.208608 4.842482 5.985386 6.311781 7.464488 8.072905 9.686907 10.163212 1.799752 0.000000 3.706953 2.071674 4.359089 4.557677 4.899350 6.347822 7.431360 8.077009 8.080950 9.209999 9.213546 1.102409 4.903489 4.863862 9.732971 4.913995 4.913819 6.591410 6.611259 7.876391 7.884258 9.833828 9.839708 1.803879 1.800649 0.000000 3.698058 4.606555 2.065255 4.652973 4.483958 4.707972 5.892487 7.200067 5.985465 8.349259 7.324911 5.007445 1.102240 6.094494 8.408306 4.334781 5.533675 5.183483 3.903562 7.450342 5.194573 9.334555 7.653492 4.310652 5.682117 5.738993 0.000000 3.218985 3.488480 2.129301 4.626079 4.006670 4.789769 5.893241 7.133828 5.992492 8.238478 7.270032 3.843302 1.108000 5.914655 8.302160 3.608987 4.898569 5.416809 4.305736 7.384391 5.277067 9.196492 7.606621 3.226803 4.751438 4.333641 1.799392 0.000000 3.071408 4.018207 2.140177 4.422400 3.134518 3.436436 4.405474 5.751261 4.379056 6.803109 5.687381 4.873531 1.110290 5.763733 6.780774 2.731502 4.196223 4.201399 2.753496 6.142391 3.601435 7.816219 6.025394 4.518499 5.671546 5.479693 1.798068 1.801806 0.000000 3.174858 3.797924 4.612314 2.133642 3.510080 3.858406 4.837309 4.783089 6.180568 6.071420 7.226592 4.647702 5.898769 1.109477 7.184568 4.559405 3.127578 3.155704 4.597596 3.975090 6.565265 6.370363 8.240522 5.304829 4.293815 5.403574 6.610509 6.389570 6.003924 0.000000 3.105457 3.080919 4.416954 2.134397 4.195486 4.976076 6.149039 6.317677 7.364483 7.616459 8.507098 3.395088 5.767589 1.108304 8.621768 5.067698 3.931453 4.484387 5.532604 5.626464 7.561810 7.982345 9.447830 4.099896 2.744919 4.149586 6.468474 6.025739 6.162824 1.800168 0.000000 3.703612 4.383882 4.664085 2.064576 4.691688 4.920320 6.135866 6.255775 7.430332 7.600230 8.595373 4.783559 6.103726 1.102189 8.674247 5.721335 4.619588 4.116697 5.352047 5.473190 7.655123 7.935242 9.572727 5.210326 4.166205 5.703541 6.589588 6.635385 6.470893 1.798726 1.800514 0.000000 8.054968 8.895969 8.809513 8.700437 6.188167 5.470573 3.948652 3.444312 3.444297 2.182388 2.182412 10.355343 8.763808 9.008120 1.095816 6.058017 6.023568 5.956533 5.955607 4.348125 4.347888 2.514056 2.514004 10.796173 10.854029 10.688794 9.425906 9.294919 7.779168 8.172381 9.628020 9.695924 0.000000 C11H18O3Si 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 0 208.20139999999992 AuxInfo=1/0/N:12,13,14,15,10,11,8,9,6,5,7,2,3,4,1/E:(1,2,3)(5,6)(7,8)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33SiOOOCCC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s7;s8;s9;s2;s3;s4;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9366503 0.2356134 0.2121342 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= 8515 NPrTT= 41984 LenC2= 7627 LenP2D= 24162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.14D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -943.833991669173 -943.916193179211 -0.082201510038 -944.159190506285 -0.242997327074 -944.174351576869 -0.015161070583 -944.181697913587 -0.007346336718 -944.182136829735 -0.000438916148 -944.182157557654 -0.000020727919 -944.182161809463 -0.000004251809 -944.182135507557 0.000026301907 -944.182136158371 -0.000000650814 -944.182136094246 0.000000064125 -944.182136272121 -0.000000177876 -944.182136276798 -0.000000004677 -944.182136277488 -0.000000000690 -944.182136277573 -0.000000000085 -944.182136277586 -0.000000000013 -944.182136278 16 9.398046000432e+02 -4.420610811352e+03 1.434983877766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615144. 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= 18915 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= 8.11D-15 1.00D-09 XBig12= 2.33D+02 9.02D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 5.08D+01 1.87D+00. 99 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 2.23D-01 6.68D-02. 99 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 2.79D-05 6.83D-04. 57 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 9.22D-09 1.36D-05. 3 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 7.32D-13 7.52D-08. 1 vectors produced by pass 6 Test12= 8.11D-15 1.00D-09 XBig12= 3.04D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 457 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.652 -0.217 151.580 -9.244 -0.045 101.268 273.545 -0.532 272.121 -32.241 -1.058 168.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.300S Tue Sep 5 23:46:24 2017 -65.51998 -18.75294 -18.75128 -18.74910 -9.94393 -9.94169 -9.93969 -9.91353 -9.90580 -9.90523 -9.90512 -9.90381 -9.90307 -9.90281 -9.89356 -5.13523 -3.54727 -3.54644 -3.54388 -0.92079 -0.89836 -0.89619 -0.77619 -0.71425 -0.67182 -0.65679 -0.63079 -0.61445 -0.60872 -0.57197 -0.54400 -0.51936 -0.47809 -0.45753 -0.42971 -0.42721 -0.41436 -0.41044 -0.39775 -0.39514 -0.38799 -0.38286 -0.38218 -0.37518 -0.37348 -0.37030 -0.36939 -0.35057 -0.32575 -0.31373 -0.31082 -0.29267 -0.29129 -0.27464 -0.26124 -0.23508 -0.22995 -0.22619 -0.22410 -0.21978 -0.21419 -0.03651 -0.03574 0.01008 0.03974 0.04839 0.06313 0.08458 0.09301 0.09696 0.09905 0.10816 0.12107 0.12597 0.13319 0.13560 0.13983 0.14766 0.15174 0.15425 0.15858 0.16340 0.16986 0.17311 0.17426 0.17535 0.17734 0.19557 0.20366 0.21123 0.22054 0.22485 0.23114 0.24328 0.24685 0.26529 0.26657 0.27007 0.27547 0.28554 0.29388 0.29882 0.30219 0.32074 0.32519 0.32846 0.33021 0.34469 0.35384 0.35646 0.36890 0.37736 0.38266 0.40306 0.40544 0.40865 0.42353 0.42579 0.43660 0.44523 0.45603 0.47225 0.48501 0.49549 0.49838 0.52773 0.54647 0.55003 0.61184 0.62874 0.63485 0.66257 0.69575 0.71283 0.72984 0.73776 0.76153 0.77830 0.79798 0.81215 0.82600 0.83990 0.86090 0.89276 0.89495 0.91490 0.92189 0.93145 0.94662 0.97648 1.00001 1.02217 1.03273 1.03779 1.05040 1.06119 1.07585 1.08199 1.09354 1.10232 1.10981 1.12304 1.14681 1.15009 1.17072 1.18495 1.21750 1.22728 1.26920 1.31953 1.39265 1.49465 1.56019 1.61016 1.71196 4.94278 5.00551 5.02774 5.56156 22.33573 22.48766 22.51136 22.51870 22.53326 22.55488 22.60397 22.64985 22.67565 22.68214 22.77912 41.49221 41.50078 41.55646 142.90980 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.549262 -0.592640 -0.574609 -0.582581 -0.927897 -0.502920 0.507957 -0.414023 -0.412211 -0.226765 -0.227047 -0.475859 -0.491563 -0.486652 -0.243071 0.267406 0.274283 0.228557 0.219545 0.229575 0.227469 0.223527 0.223360 0.222356 0.213408 0.228312 0.238709 0.217793 0.202420 0.205368 0.214504 0.236734 0.227294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si O O O C C C C C C C C C C C 1.549262 -0.592640 -0.574609 -0.582581 -0.386208 -0.054819 0.507957 -0.184448 -0.184742 -0.003238 -0.003687 0.188216 0.167359 0.169954 -0.015777 0.00000 -6.37332803e-02 4.19828831e-02 6.09128557e-01 1.84651808e+02 -2.17023944e-01 1.51579898e+02 -9.24431207e+00 -4.48841910e-02 1.01267643e+02 -9.3948 -0.0013 -0.0002 0.0013 3.1983 9.3433 21.1441 26.8671 32.5412 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 19.4221 24.1212 32.5103 51.3433 53.8873 56.3425 75.7612 76.1521 90.6314 92.9890 105.9052 133.3818 140.9627 162.4182 217.8240 226.6203 281.7219 309.9094 326.7023 347.6698 397.1705 402.0068 497.3835 529.7317 594.5376 617.4010 687.3619 704.8383 709.9861 751.0411 772.1231 778.8397 826.5044 851.7617 919.8644 934.8548 974.5428 989.7055 993.2322 1004.9222 1026.4633 1048.3576 1049.3070 1067.1969 1069.3820 1119.5429 1122.1784 1122.5873 1126.5865 1145.2513 1146.6533 1151.9016 1171.7176 1186.0230 1217.1218 1230.5208 1272.2989 1326.9398 1328.6031 1382.8808 1431.8616 1440.5985 1444.2747 1447.3525 1450.1230 1468.3383 1470.0473 1473.2133 1474.7398 1475.9956 1477.9230 1481.3986 1485.0619 1593.0544 1613.9549 2941.4450 2944.3627 2957.1563 2989.2407 3000.5454 3024.2365 3025.6008 3037.6419 3044.1212 3062.2420 3088.1126 3088.8414 3090.4538 3111.6542 3113.0355 3130.4486 3142.0872 3161.4975 3.3968 3.0285 4.0675 2.9713 3.5944 2.8950 2.4500 1.1686 1.1393 1.9876 1.4636 4.0561 3.2900 2.7615 4.8422 4.0949 4.5871 4.7227 3.0984 3.8678 7.7859 2.8137 3.3189 6.4119 4.8826 6.3687 3.0803 1.8310 7.3096 2.2172 1.5842 4.6306 3.1703 1.2491 1.5015 1.6201 1.3887 6.2974 1.3502 4.3012 2.1813 5.5930 6.4394 4.9212 1.5053 1.2505 1.2441 1.2317 1.1837 1.3931 1.4363 1.4732 1.0520 1.1139 2.6956 1.2901 1.2125 1.2952 1.3347 7.5241 1.0755 2.1655 1.1234 1.1209 1.1144 1.0519 1.0534 1.0542 1.0505 1.0539 1.0531 1.9311 1.2143 6.0318 6.2074 1.0336 1.0332 1.0312 1.0602 1.0591 1.1018 1.1025 1.1004 1.1037 1.1015 1.0994 1.0997 1.1016 1.0875 1.0867 1.0904 1.0957 1.1014 0.0008 0.0010 0.0025 0.0046 0.0061 0.0054 0.0083 0.0040 0.0055 0.0101 0.0097 0.0425 0.0385 0.0429 0.1354 0.1239 0.2145 0.2672 0.1948 0.2755 0.7236 0.2679 0.4838 1.0601 1.0168 1.4303 0.8575 0.5359 2.1709 0.7369 0.5565 1.6549 1.2760 0.5339 0.7485 0.8342 0.7771 3.6343 0.7848 2.5592 1.3541 3.6217 4.1773 3.3023 1.0143 0.9234 0.9231 0.9145 0.8851 1.0766 1.1127 1.1517 0.8510 0.9232 2.3527 1.1509 1.1564 1.3436 1.3881 8.4776 1.2992 2.6479 1.3806 1.3835 1.3807 1.3362 1.3412 1.3480 1.3461 1.3527 1.3553 2.4969 1.5778 9.0190 9.5267 5.2691 5.2771 5.3130 5.5814 5.6181 5.9371 5.9464 5.9824 6.0260 6.0857 6.1770 6.1815 6.1989 6.2039 6.2050 6.2955 6.3734 6.4862 0.8429 1.6999 0.9212 2.2134 2.0420 2.7856 3.1180 0.3453 0.7724 0.6904 1.6545 16.5349 11.6131 14.1690 5.7256 5.6158 6.4974 5.5061 6.4897 8.5417 65.4829 0.0146 12.9083 7.9693 27.6887 0.0238 19.7538 60.0060 68.9760 124.6920 45.3576 58.5650 18.4027 0.2145 4.3422 23.4195 0.1481 0.0803 1.8876 29.0775 3.6411 373.2429 292.5170 32.1246 5.1833 0.2761 1.9225 4.2693 18.7556 29.6577 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