Gaussian 09 GINC-KIMIK2025 CBGUSER 000140354 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.17659999999995 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,2,3,1/E:(4,5)(6,7)(10,11)/rA:29SiOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4s6;s4;s4;s2s8;s3s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21634.inp" -scrdir="/scratch/" chk=000140354.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 000140354 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 28 16 16 14 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 27.9769284 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 2 3 5 12 10 11 7 8 9 6 13 14 7 15 16 17 18 10 19 20 11 21 22 23 24 25 26 27 28 29 1.681 1.6788 1.9103 1.8726 1.4253 1.4241 1.4552 1.4565 1.455 1.5327 1.0951 1.097 1.5392 1.0984 1.097 1.0982 1.0974 1.5374 1.0975 1.0967 1.5347 1.0975 1.0969 1.0971 1.0973 1.0971 1.0959 1.094 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 3 3 5 1 1 7 7 8 1 1 1 6 6 13 5 5 5 7 7 15 4 4 4 6 6 17 4 4 4 10 10 19 4 4 4 11 11 21 2 2 2 8 8 23 3 3 3 9 9 25 1 1 1 27 27 28 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 5 12 5 12 12 10 11 8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 108.7818 107.3286 110.9105 110.903 110.4647 108.4123 120.0548 121.0978 118.7858 118.4359 118.5231 115.9414 109.5428 106.46 110.4407 107.7108 106.2129 116.559 107.331 109.8358 107.1659 110.0554 105.2185 117.9758 106.8735 110.6763 106.888 109.0746 104.4018 116.7461 107.283 110.3822 107.3713 109.21 105.1621 116.2475 107.6641 110.1633 107.6458 109.3163 105.1881 113.8189 105.9256 111.2429 107.4728 112.5255 105.1721 113.8611 105.8447 111.5859 107.3913 112.4355 104.9989 110.6469 110.7008 110.7515 108.215 108.1937 108.2371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 12 2 5 12 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 11 11 11 6 13 14 6 13 14 6 13 14 27 28 29 27 28 29 27 28 29 8 23 24 9 25 26 6 17 18 6 17 18 10 19 20 10 19 20 11 21 22 11 21 22 7 15 16 7 15 16 7 15 16 4 17 18 4 17 18 4 17 18 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 -20.4103 99.6478 -142.0963 95.4819 -22.3352 -142.5609 -31.1681 -156.9561 88.5995 87.5303 -38.2577 -152.7021 -151.0305 83.1816 -31.2628 61.2846 -178.7495 -58.6875 -59.4102 60.5557 -179.3824 178.8813 -61.1529 58.9091 -76.4322 165.7106 51.9493 -76.3735 165.8983 52.2199 49.2012 -71.1204 175.7834 -107.307 132.3714 19.2752 -107.9381 131.6015 17.5338 48.5496 -71.9108 174.0215 53.6885 -67.0905 178.7148 -102.882 136.3389 22.1443 -65.5862 174.3053 60.4207 59.7447 -60.3637 -174.2483 175.3277 55.2192 -58.6654 65.623 -174.0629 -61.7286 -174.1803 -53.8662 58.4681 -60.274 60.04 172.3744 67.2493 -175.7886 -60.474 -172.3371 -55.375 59.9396 -58.8083 58.1537 173.4683 66.5121 -176.6548 -61.6476 -172.6991 -55.866 59.1412 -58.9443 57.8888 172.8959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5926 LenP2D= 20152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.79D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00600 0.00703 0.00823 0.00965 0.01289 0.01423 0.02688 0.02870 0.03553 0.04055 0.04119 0.04368 0.04679 0.04732 0.04988 0.05181 0.05474 0.05589 0.05730 0.05950 0.06094 0.06155 0.06409 0.06851 0.07481 0.07737 0.07966 0.08145 0.08834 0.08899 0.09018 0.09235 0.09570 0.10101 0.10426 0.11602 0.11675 0.12096 0.12266 0.12698 0.14806 0.14976 0.16005 0.16011 0.16343 0.17811 0.17995 0.18780 0.19285 0.20161 0.20729 0.21173 0.27599 0.27785 0.28563 0.28806 0.29477 0.33860 0.33912 0.33932 0.33965 0.33993 0.34005 0.34017 0.34032 0.34043 0.34069 0.34092 0.34156 0.34231 0.34341 0.34355 0.34380 0.34676 0.35175 0.36392 0.37585 0.39335 0.40209 0.42149 RFO step: Lambda=-6.63432447D-08. 1 2 0.00041866 0.00000015 0.00001044 0.00001044 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.34792 3.35110 3.65138 3.58980 2.73682 2.73825 2.80750 2.80150 2.79956 2.91861 2.09922 2.09270 2.92319 2.09362 2.09331 2.10160 2.09071 2.92315 2.10226 2.08634 2.92421 2.10217 2.08775 2.08894 2.10036 2.08866 2.10226 2.08567 2.08850 2.08718 2.04307 2.02432 1.72622 1.99898 1.72999 1.87998 2.15819 2.15142 2.01434 2.02792 2.02350 2.01350 1.86431 1.87234 1.92394 1.92880 1.85293 1.92884 1.94717 1.91230 1.90249 1.91294 1.85867 1.91402 1.94665 1.88496 1.94098 1.90288 1.87262 1.89175 1.96321 1.88487 1.93796 1.90037 1.88415 1.88702 1.96672 1.88618 1.93777 1.89831 1.88621 1.92863 1.87994 1.91742 1.92681 1.92546 1.88454 1.92760 1.87961 1.92402 1.92777 1.92150 1.88242 1.91904 1.94209 1.93071 1.88522 1.88695 1.89836 -0.84412 1.60188 -2.67816 1.53169 -0.92419 -2.91968 -0.86074 -3.00570 1.29670 1.60273 -0.54223 -2.52301 -2.77470 1.36352 -0.61726 1.25267 -2.94254 -0.83025 -0.83196 1.25602 -2.91488 -2.91801 -0.83003 1.28225 -0.78801 -2.89405 1.34053 -0.77891 -2.88531 1.34838 1.35419 -0.80382 -2.85739 -2.47408 1.65109 -0.40247 -2.42822 1.70539 -0.37200 1.39828 -0.75129 -2.82869 1.38718 -0.76113 -2.84406 -2.44471 1.69017 -0.39277 -0.82845 -2.94814 1.28122 1.28451 -0.83519 -2.88901 -2.95585 1.20765 -0.84618 0.91850 3.07984 -1.14200 3.06442 -1.05743 1.00392 -1.19079 0.97055 3.03190 0.80838 2.88623 -1.31542 2.97312 -1.23222 0.84932 -1.23792 0.83992 2.92146 0.84031 2.91770 -1.28846 3.00610 -1.19970 0.87733 -1.20382 0.87356 2.95059 -0.00006 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00019 -0.00009 -0.00012 -0.00006 -0.00011 -0.00007 -0.00006 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00024 -0.00006 -0.00022 0.00000 0.00018 0.00032 0.00015 -0.00006 0.00001 0.00010 0.00007 -0.00012 0.00011 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00009 0.00007 0.00003 0.00004 -0.00009 0.00010 0.00004 -0.00004 0.00002 -0.00003 -0.00007 0.00014 0.00001 -0.00010 0.00002 0.00000 0.00001 0.00007 -0.00002 -0.00012 0.00008 -0.00003 0.00006 0.00004 -0.00011 -0.00004 0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00024 0.00014 0.00005 0.00001 0.00001 0.00004 -0.00039 -0.00061 -0.00034 -0.00029 -0.00026 -0.00038 0.00029 0.00036 0.00038 0.00013 0.00020 0.00021 0.00012 0.00019 0.00021 0.00005 -0.00002 0.00016 0.00016 0.00010 0.00027 0.00035 0.00029 0.00046 0.00038 0.00037 0.00035 0.00025 0.00023 0.00024 -0.00013 -0.00009 -0.00013 -0.00003 0.00001 -0.00003 -0.00025 -0.00017 -0.00026 -0.00031 -0.00023 -0.00032 -0.00021 -0.00012 -0.00011 -0.00018 -0.00008 -0.00008 -0.00018 -0.00024 -0.00022 -0.00031 -0.00037 -0.00035 -0.00035 -0.00040 -0.00039 0.00018 0.00022 0.00018 0.00019 0.00023 0.00019 0.00029 0.00033 0.00028 0.00000 0.00006 0.00010 0.00006 0.00012 0.00016 0.00001 0.00008 0.00011 0.00005 0.00005 0.00005 0.00008 0.00007 0.00007 0.00002 0.00002 0.00002 -0.00019 -0.00009 -0.00005 0.00000 -0.00005 -0.00002 0.00004 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00003 -0.00010 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00039 -0.00007 -0.00041 0.00011 0.00006 0.00016 0.00009 0.00001 0.00010 -0.00012 -0.00015 -0.00001 0.00008 0.00021 -0.00005 -0.00008 0.00003 0.00011 -0.00021 0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00008 0.00002 -0.00002 -0.00003 0.00013 0.00001 -0.00015 0.00010 -0.00010 -0.00002 -0.00011 0.00007 -0.00007 0.00016 -0.00020 0.00013 -0.00006 -0.00006 0.00019 0.00005 0.00002 -0.00015 -0.00004 0.00007 0.00016 -0.00015 0.00004 -0.00008 -0.00002 -0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00009 -0.00017 0.00001 0.00000 -0.00006 -0.00004 0.00059 0.00043 0.00049 0.00047 0.00030 0.00037 0.00044 0.00027 0.00033 -0.00007 -0.00010 -0.00005 -0.00002 -0.00005 0.00000 0.00036 0.00033 0.00038 0.00018 0.00019 0.00030 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0.00005 0.00016 -0.00014 0.00001 -0.00007 -0.00002 -0.00010 0.00015 -0.00009 0.00004 -0.00011 0.00010 -0.00004 0.00000 0.00008 0.00002 0.00004 -0.00011 -0.00003 0.00006 0.00015 -0.00014 0.00003 -0.00008 -0.00026 0.00013 0.00011 0.00000 -0.00003 0.00005 -0.00031 -0.00080 -0.00033 -0.00031 -0.00032 -0.00043 0.00088 0.00080 0.00087 0.00058 0.00050 0.00057 0.00055 0.00047 0.00053 -0.00002 -0.00011 0.00011 0.00014 0.00005 0.00027 0.00071 0.00062 0.00084 0.00056 0.00056 0.00064 0.00009 0.00024 0.00021 0.00020 0.00025 0.00021 0.00024 0.00028 0.00024 -0.00013 -0.00029 -0.00027 -0.00022 -0.00037 -0.00036 -0.00021 -0.00029 -0.00044 -0.00018 -0.00026 -0.00042 -0.00063 -0.00086 -0.00080 -0.00072 -0.00095 -0.00088 -0.00075 -0.00098 -0.00091 0.00013 0.00014 0.00005 0.00034 0.00036 0.00027 0.00048 0.00049 0.00041 -0.00025 -0.00026 -0.00035 0.00000 -0.00002 -0.00011 -0.00006 -0.00007 -0.00017 0.00015 0.00013 -0.00004 0.00030 0.00028 0.00011 0.00038 0.00035 0.00018 3.34753 3.35092 3.65121 3.58974 2.73665 2.73815 2.80748 2.80145 2.79949 2.91859 2.09921 2.09271 2.92325 2.09361 2.09332 2.10159 2.09072 2.92321 2.10226 2.08632 2.92414 2.10218 2.08773 2.08891 2.10038 2.08865 2.10228 2.08568 2.08848 2.08716 2.04291 2.02494 1.72610 1.99835 1.73011 1.88022 2.15860 2.15161 2.01429 2.02802 2.02348 2.01339 1.86419 1.87254 1.92413 1.92873 1.85284 1.92883 1.94728 1.91200 1.90262 1.91297 1.85871 1.91390 1.94673 1.88507 1.94096 1.90289 1.87255 1.89179 1.96337 1.88473 1.93797 1.90029 1.88414 1.88691 1.96688 1.88610 1.93782 1.89820 1.88630 1.92859 1.87994 1.91751 1.92683 1.92550 1.88443 1.92757 1.87967 1.92417 1.92764 1.92154 1.88234 1.91878 1.94222 1.93083 1.88522 1.88692 1.89840 -0.84443 1.60109 -2.67850 1.53138 -0.92451 -2.92011 -0.85986 -3.00491 1.29756 1.60332 -0.54173 -2.52244 -2.77415 1.36399 -0.61673 1.25265 -2.94265 -0.83015 -0.83181 1.25607 -2.91461 -2.91730 -0.82942 1.28309 -0.78745 -2.89350 1.34117 -0.77882 -2.88508 1.34859 1.35439 -0.80358 -2.85718 -2.47385 1.65138 -0.40223 -2.42835 1.70511 -0.37227 1.39806 -0.75166 -2.82905 1.38697 -0.76142 -2.84451 -2.44490 1.68990 -0.39319 -0.82908 -2.94900 1.28042 1.28379 -0.83614 -2.88989 -2.95660 1.20666 -0.84709 0.91863 3.07997 -1.14194 3.06476 -1.05708 1.00419 -1.19030 0.97104 3.03231 0.80813 2.88596 -1.31577 2.97312 -1.23223 0.84921 -1.23798 0.83985 2.92129 0.84046 2.91782 -1.28850 3.00640 -1.19942 0.87744 -1.20345 0.87391 2.95078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.002185 0.000419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405522e-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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 2 3 5 12 10 11 7 8 9 6 13 14 7 15 16 17 18 10 19 20 11 21 22 23 24 25 26 27 28 29 1.7716 1.7733 1.9322 1.8996 1.4483 1.449 1.4857 1.4825 1.4815 1.5445 1.1109 1.1074 1.5469 1.1079 1.1077 1.1121 1.1064 1.5469 1.1125 1.104 1.5474 1.1124 1.1048 1.1054 1.1115 1.1053 1.1125 1.1037 1.1052 1.1045 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 3 3 5 1 1 7 7 8 1 1 1 6 6 13 5 5 5 7 7 15 4 4 4 6 6 17 4 4 4 10 10 19 4 4 4 11 11 21 2 2 2 8 8 23 3 3 3 9 9 25 1 1 1 27 27 28 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 5 12 5 12 12 10 11 8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 117.0593 115.9847 98.905 114.5333 99.1211 107.715 123.6551 123.2675 115.413 116.1911 115.938 115.3652 106.817 107.2775 110.2334 110.512 106.1651 110.5146 111.5647 109.5666 109.0048 109.6032 106.494 109.665 111.5349 108.0001 111.2098 109.0272 107.2932 108.3892 112.4835 107.9951 111.0369 108.8831 107.954 108.1181 112.685 108.0704 111.0263 108.7653 108.0716 110.5022 107.7128 109.8602 110.3979 110.321 107.976 110.4431 107.6936 110.2382 110.4533 110.094 107.8549 109.953 111.2735 110.6217 108.0154 108.1144 108.7679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 12 2 5 12 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 11 11 11 6 13 14 6 13 14 6 13 14 27 28 29 27 28 29 27 28 29 8 23 24 9 25 26 6 17 18 6 17 18 10 19 20 10 19 20 11 21 22 11 21 22 7 15 16 7 15 16 7 15 16 4 17 18 4 17 18 4 17 18 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 -48.3645 91.781 -153.4475 87.7595 -52.952 -167.2852 -49.317 -172.2142 74.2954 91.8299 -31.0673 -144.5577 -158.9788 78.124 -35.3664 71.7726 -168.5951 -47.5699 -47.6677 71.9646 -167.0102 -167.1897 -47.5574 73.4678 -45.1496 -165.8169 76.8069 -44.6282 -165.3162 77.2563 77.5892 -46.0556 -163.7163 -141.7545 94.6007 -23.0599 -139.1269 97.7119 -21.3142 80.1155 -43.0457 -162.0718 79.4795 -43.6093 -162.9529 -140.0718 96.8393 -22.5042 -47.4665 -168.916 73.4085 73.5969 -47.8526 -165.5281 -169.3575 69.193 -48.4825 52.6262 176.4616 -65.4316 175.5783 -60.5864 57.5205 -68.227 55.6083 173.7152 46.317 165.3686 -75.3679 170.3475 -70.6009 48.6626 -70.9276 48.124 167.3875 48.1461 167.1717 -73.8233 172.2368 -68.7377 50.2673 -68.974 50.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.17659999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,2,3,1/E:(4,5)(6,7)(10,11)/rA:29SiOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4s6;s4;s4;s2s8;s3s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.681028 0.000000 1.678760 2.731535 0.000000 3.284116 3.121619 3.103279 0.000000 1.910290 2.896207 2.959023 3.244721 0.000000 2.925772 3.191447 3.779373 2.566736 1.532729 0.000000 3.497713 3.653429 3.695862 1.455220 2.613034 1.539175 0.000000 3.387617 2.482912 3.557733 1.456493 3.761257 3.081559 2.506051 0.000000 3.400790 3.647999 2.480224 1.455045 3.749954 3.571715 2.500268 2.502495 0.000000 2.693946 1.425316 2.998182 2.549563 3.792875 3.679103 3.564742 1.537363 3.046160 0.000000 2.704822 3.623002 1.424132 2.539172 3.198502 3.645739 3.071830 3.510295 1.534653 3.547022 0.000000 1.872587 2.929069 2.919423 5.156624 3.068471 4.405052 5.261615 5.147929 5.152293 4.167813 4.169106 0.000000 2.499588 3.794920 3.041653 3.615467 1.095077 2.172743 2.881368 4.449476 3.813832 4.571033 2.995473 3.465861 0.000000 2.457687 3.317798 3.801518 4.234889 1.097019 2.139097 3.518761 4.554316 4.828117 4.448258 4.233054 2.996434 1.753133 0.000000 3.860159 4.228641 4.718859 3.452320 2.135098 1.098360 2.138541 4.057927 4.436327 4.758626 4.466748 5.132353 2.473142 2.398635 0.000000 3.126775 2.843314 4.228881 2.854794 2.166507 1.096999 2.174975 2.826434 4.069371 3.345370 4.325248 4.523346 3.075241 2.459085 1.744240 0.000000 4.486039 4.383454 4.749739 2.061893 3.509867 2.134745 1.098184 2.827188 3.261773 4.146370 4.085396 6.235835 3.822717 4.265507 2.380699 2.465174 0.000000 3.912885 4.440085 3.819674 2.109435 2.877640 2.162721 1.097410 3.430746 2.576866 4.401148 2.891839 5.581511 2.713599 3.823422 2.444533 3.070387 1.734881 0.000000 4.367007 3.385431 4.284071 2.067760 4.831342 4.085281 3.265924 1.097482 2.835114 2.139028 4.106726 6.098311 5.453642 5.648842 4.995196 3.824470 3.367924 4.094830 0.000000 3.789077 2.737499 4.340553 2.106396 3.806358 2.841731 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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 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 N 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 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4.526254 4.087210 4.900926 3.512748 3.410490 0.000000 2.496170 3.459503 3.935092 3.839865 1.107408 2.193249 3.500298 4.443762 4.927079 4.549906 4.674103 3.054943 1.773508 0.000000 3.919927 4.683665 4.840557 3.431239 2.206951 1.107894 2.176344 4.160443 4.573936 5.095306 4.794504 5.289846 2.482525 2.617710 0.000000 3.259158 3.367707 4.565230 2.795039 2.181368 1.107731 2.183970 2.934045 4.237546 3.686982 4.769096 4.699097 3.093694 2.456842 1.775208 0.000000 4.215578 4.490235 4.626612 2.158002 3.516190 2.207813 1.112118 2.709603 3.090150 4.153824 4.041597 6.059332 3.914155 4.362218 2.538038 2.515578 0.000000 3.538103 4.480628 3.514197 2.108809 2.815141 2.175496 1.106357 3.416881 2.541216 4.521015 2.813575 5.263274 2.739118 3.856190 2.481933 3.089902 1.786710 0.000000 4.184324 3.422695 4.487968 2.167197 4.762216 4.060168 3.115599 1.112466 2.713401 2.205861 4.155913 5.909273 5.476132 5.523822 4.947634 3.838799 3.003368 3.918204 0.000000 3.548300 2.796476 4.503539 2.104278 3.633273 2.790959 2.516961 1.104045 3.412912 2.171896 4.519301 5.211232 4.546219 4.173066 3.677608 2.228266 2.510647 3.592530 1.792679 0.000000 4.184486 4.623704 3.425062 2.168726 4.591791 4.184198 2.726655 3.115238 1.112419 4.071318 2.206184 5.929086 4.678611 5.672994 4.833384 4.735264 2.984529 2.534594 3.012859 3.904760 0.000000 3.505519 3.503438 2.778766 2.104913 4.618205 4.550804 3.421615 2.531199 1.104787 2.823208 2.171403 5.063503 4.943449 5.574846 5.477219 4.858513 3.887586 3.613378 2.510836 3.601641 1.794578 0.000000 3.734661 2.072093 4.647223 3.410622 4.795583 4.659377 4.509939 2.192416 4.214760 1.105417 5.111992 4.816690 5.756817 5.135405 5.704000 4.100652 4.796229 5.429960 2.621600 2.441596 5.021974 3.789419 0.000000 3.232173 2.103933 3.448620 2.843799 4.719030 4.814274 4.278506 2.195972 3.024159 1.111465 3.794716 4.406245 5.434480 5.327172 5.905882 4.658549 4.753965 4.920581 2.484753 3.089907 3.920226 2.324062 1.793226 0.000000 3.732647 4.682312 2.072389 3.410477 4.713883 5.147825 4.205891 4.527355 2.193508 4.694590 1.105273 4.832063 4.495719 5.701201 5.872962 5.861177 4.983028 3.770323 4.805153 5.438932 2.610100 2.452614 5.778001 4.241246 0.000000 3.237612 4.560230 2.110089 2.822765 3.463319 3.803809 2.995837 4.261279 2.194301 4.788680 1.112466 4.569580 3.037105 4.509697 4.330053 4.715055 3.871189 2.291460 4.749644 4.890721 2.491172 3.090808 5.879666 4.748626 1.792542 0.000000 2.501539 3.083665 2.869778 4.837126 4.048679 5.348209 5.679891 5.252154 5.049740 4.289267 4.314456 1.103692 4.317338 4.129354 6.232170 5.564411 6.702686 5.888645 6.148397 5.725505 6.127657 5.028777 4.938882 4.280466 4.723094 4.868285 0.000000 2.520618 3.779959 3.110479 4.967972 3.199028 4.716771 5.352057 5.684708 5.356807 5.117286 4.431645 1.105187 3.178173 3.089042 5.362192 5.119545 6.433269 5.402901 6.695663 5.954477 6.324972 5.692103 5.841146 5.366504 5.025511 4.572862 1.787195 0.000000 2.511259 2.873847 3.776911 4.928740 3.412956 4.697043 5.475750 5.172431 5.621283 4.312153 5.140939 1.104487 3.932031 3.048299 5.487909 4.697828 6.434016 5.873613 6.214469 5.296002 6.676229 5.762199 4.749353 4.731293 5.836913 5.504578 1.787748 1.796327 0.000000 1.0065363 0.7949600 0.7928359 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= 160 160 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5936 LenP2D= 20071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.73D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -808.599060206475 -808.685341046868 -0.086280840393 -808.910352541481 -0.225011494613 -808.922299734812 -0.011947193331 -808.927962569556 -0.005662834744 -808.928161735000 -0.000199165444 -808.928176291777 -0.000014556777 -808.928177677239 -0.000001385463 -808.928147468210 0.000030209029 -808.928147904236 -0.000000436026 -808.928147866974 0.000000037263 -808.928148008629 -0.000000141655 -808.928148010363 -0.000000001734 -808.928148010509 -0.000000000146 -808.928148010502 0.000000000008 -808.928148010517 -0.000000000015 -808.928148011 16 8.061586598668e+02 -3.790906108391e+03 1.231404479105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88786975e-01 3.80492071e-01 -3.70840870e-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 14 8 8 7 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 0.020076265 0.041966613 -0.001502480 0.007769661 -0.001772533 0.018623288 0.006773288 -0.016853513 -0.010043673 0.016266167 0.000084318 -0.001351702 0.000979197 -0.007704481 0.002159445 0.001018431 0.005004214 -0.002305315 -0.007553817 0.007393573 0.006488842 -0.005600575 -0.007477142 -0.001617376 -0.005894450 0.005069079 -0.002646272 -0.011785417 -0.009605607 0.020263618 -0.011866261 -0.016214615 -0.018833866 -0.001576214 -0.007421401 0.001991313 -0.000001523 0.003002226 -0.009152974 0.006569250 0.004045757 0.001909313 -0.004452327 0.007775566 -0.000501484 0.000647999 -0.003667800 0.005926934 -0.007010576 0.007590831 0.004522209 0.000972843 -0.003262810 -0.007371897 -0.005522352 -0.010244464 0.005842927 0.001508524 0.005998326 0.001232159 -0.005594727 0.000233939 -0.010834546 0.001893906 -0.004554561 0.003878312 -0.001510844 -0.002068034 0.007690880 -0.001293448 -0.002925249 -0.009348659 -0.000950102 -0.005181167 -0.006233618 -0.001730557 0.010736327 0.001307130 0.004557611 -0.005740461 0.000742135 0.001523890 0.002214351 -0.006070075 0.001786160 0.003578719 0.005235432 0.041966613 0.008651048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.953365310202 -808.953372384125 -0.000007073923 -808.953371431627 0.000000952498 -808.953372930992 -0.000001499365 -808.953372942635 -0.000000011644 -808.953372944042 -0.000000001406 -808.953372944282 -0.000000000241 -808.953372944251 0.000000000031 -808.953372944248 0.000000000003 -808.953372944 9 8.052788583393e+02 -3.776760236946e+03 1.224949536570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -65.475462 -18.732041 -18.728902 -14.018591 -9.941619 -9.939263 -9.933496 -9.933146 -9.932093 -9.900611 -9.875052 -9.842504 -5.089244 -3.502194 -3.500026 -3.497616 -0.900375 -0.882652 -0.848978 -0.713644 -0.685078 -0.644629 -0.620143 -0.587325 -0.561861 -0.542135 -0.510371 -0.456177 -0.450173 -0.442486 -0.423986 -0.414949 -0.401152 -0.381472 -0.376800 -0.370860 -0.360072 -0.339661 -0.331127 -0.328978 -0.320747 -0.316540 -0.307326 -0.297177 -0.292253 -0.262557 -0.242403 -0.228241 -0.209188 -0.205049 -0.188070 0.042814 0.062974 0.074317 0.078649 0.082886 0.088797 0.092434 0.096392 0.102530 0.108040 0.120072 0.137616 0.144302 0.147463 0.154539 0.160645 0.163450 0.170457 0.173809 0.188207 0.190330 0.198901 0.200997 0.203614 0.209721 0.218652 0.221783 0.233140 0.240232 0.252318 0.278502 0.285052 0.289228 0.298387 0.307812 0.319312 0.327544 0.331439 0.336394 0.347983 0.355017 0.363766 0.374217 0.400475 0.401204 0.410811 0.429759 0.440299 0.458278 0.470175 0.478657 0.492745 0.504928 0.514738 0.531526 0.554706 0.578349 0.643211 0.750924 0.782574 0.798435 0.819931 0.855688 0.875862 0.885341 0.889778 0.930770 0.934702 0.942636 0.956983 0.976867 0.995645 1.008196 1.033400 1.049401 1.073289 1.092893 1.095599 1.112719 1.115724 1.125053 1.135765 1.151252 1.164625 1.175336 1.196370 1.202980 1.214886 1.287665 1.329743 1.342262 1.407802 1.553362 1.617011 1.756238 4.995815 5.034056 5.126758 5.632615 22.490384 22.506607 22.523640 22.600237 22.615742 22.625060 22.641159 22.677333 31.531195 41.519910 41.568457 142.960749 92.156928 29.118583 29.118658 22.049575 15.959816 15.959862 15.957772 15.958672 15.957880 15.958258 15.956599 15.955264 13.067363 12.100408 12.102834 12.105146 2.288203 2.556534 1.995737 1.408517 1.625067 1.587297 1.441500 1.398349 1.582208 1.404365 1.464456 1.428371 1.177734 1.211191 1.195981 1.391602 1.083335 1.301975 1.239781 1.270268 1.342529 1.222993 1.087188 1.231390 1.292591 1.200135 1.254889 1.502984 1.323076 1.553415 1.857080 2.182951 2.141418 2.087400 1.823302 2.256988 1.599792 1.127944 1.221243 1.379916 1.627084 1.215259 1.278549 1.547104 1.266166 1.423565 1.467728 1.323182 1.321252 1.271192 1.316329 1.222095 1.151059 1.267904 1.384779 1.216472 1.339365 1.248534 1.543755 1.341596 1.182971 1.392097 1.501122 1.426914 1.556415 1.395601 1.299681 1.336140 1.450921 1.595277 1.841752 1.700737 1.577042 1.673273 1.587901 2.301756 2.649756 2.272017 2.155200 2.214566 2.512063 2.265255 2.275618 1.742097 2.007772 2.068949 1.735618 2.206062 1.966580 2.000363 1.982273 2.144188 1.926353 2.503123 2.901160 2.554441 2.742440 2.924177 2.892203 2.981945 2.917754 3.040048 2.879448 2.988551 2.967840 2.990498 3.002781 2.797456 2.902530 2.711903 2.631607 2.886205 2.629084 2.677916 2.563811 2.721754 2.685548 2.790713 2.766154 2.796956 2.889992 2.772899 2.890688 2.906068 2.861073 2.892208 2.875233 3.889411 4.877871 5.262205 9.664033 9.675551 10.191900 21.742754 57.403474 57.408153 57.411115 57.384141 57.384893 57.395358 57.393811 57.379913 80.072927 105.850907 105.844193 369.882551 8.052788583393D+02 PT2312S 2017-07-13T16:24:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Si O O N 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 1.490847 -0.556983 -0.554798 -0.082459 -0.853559 -0.367486 -0.403138 -0.398252 -0.404499 -0.302952 -0.298409 -1.062231 0.229153 0.244725 0.205741 0.224721 0.221750 0.205878 0.216722 0.222502 0.217804 0.222244 0.214201 0.212088 0.218058 0.190401 0.255930 0.244599 0.247402 0.00000 -9.93926 -9.93350 -9.93315 -9.93209 -9.90061 -9.87505 -9.84250 -5.08924 -3.50219 -3.50003 -3.49762 -0.90038 -0.88265 -0.84898 -0.71364 -0.68508 -0.64463 -0.62014 -0.58733 -0.56186 -0.54213 -0.51037 -0.45618 -0.45017 -0.44249 -0.42399 -0.41495 -0.40115 -0.38147 -0.37680 -0.37086 -0.36007 -0.33966 -0.33113 -0.32898 -0.32075 -0.31654 -0.30733 -0.29718 -0.29225 -0.26256 -0.24240 -0.22824 -0.20919 -0.20505 -0.18807 0.04281 0.06297 0.07432 0.07865 0.08289 0.08880 0.09243 0.09639 0.10253 0.10804 0.12007 0.13762 0.14430 0.14746 0.15454 0.16064 0.16345 0.17046 0.17381 0.18821 0.19033 0.19890 0.20100 0.20361 0.20972 0.21865 0.22178 0.23314 0.24023 0.25232 0.27850 0.28505 0.28923 0.29839 0.30781 0.31931 0.32754 0.33144 0.33639 0.34798 0.35502 0.36377 0.37422 0.40047 0.40120 0.41081 0.42976 0.44030 0.45828 0.47017 0.47866 0.49275 0.50493 0.51474 0.53153 0.55471 0.57835 0.64321 0.75092 0.78257 0.79843 0.81993 0.85569 0.87586 0.88534 0.88978 0.93077 0.93470 0.94264 0.95698 0.97687 0.99565 1.00820 1.03340 1.04940 1.07329 1.09289 1.09560 1.11272 1.11572 1.12505 1.13576 1.15125 1.16463 1.17534 1.19637 1.20298 1.21489 1.28766 1.32974 1.34226 1.40780 1.55336 1.61701 1.75624 4.99581 5.03406 5.12676 5.63261 22.49038 22.50661 22.52364 22.60024 22.61574 22.62506 22.64116 22.67733 31.53120 41.51991 41.56846 142.96075 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 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0.04271 -0.08652 -0.01782 0.70788 0.40121 0.03041 0.06464 0.15445 0.14120 -0.07623 0.03606 -0.01025 0.01669 0.03773 -0.00684 0.00717 0.00037 -0.00238 0.00032 -0.00121 -0.00081 0.01349 -0.00674 0.00514 -0.00184 -0.00229 0.00041 0.00015 -0.00028 0.00024 0.00026 -0.00006 0.00060 0.00020 0.00012 0.00025 -0.00016 -0.00038 0.00282 0.00247 -0.00008 0.00317 0.00482 0.00218 -0.00278 -0.00208 0.00438 -0.00012 -0.00166 0.00744 0.01085 -0.00104 0.00291 0.00900 -0.01226 0.00498 0.00796 0.01030 0.01155 0.00732 0.01983 -0.00656 0.00032 0.02119 0.02909 0.01009 -0.06016 0.07987 0.14394 -0.06430 0.04930 0.03940 0.05085 0.06008 -0.03787 -0.01879 0.01777 -0.02182 0.16840 0.20851 0.05230 0.11364 -0.09215 0.13211 -0.16686 0.02434 0.22119 0.14918 -0.31510 -0.10045 -0.10719 -0.19139 0.31318 -0.12113 0.36444 0.35254 -0.25374 1.15128 0.82200 0.36062 -0.19832 0.11841 -0.97264 -0.27035 -0.88477 -0.24469 -0.13154 -0.78798 -0.16627 -0.05595 -0.14824 -0.24502 0.10711 -0.16760 -0.51107 -0.10760 -0.33604 0.07517 0.12031 0.43442 0.01634 -0.06165 -0.37856 0.04891 0.03862 -0.13136 0.31982 0.09241 0.21939 0.23274 -0.04747 -0.40008 0.05671 -0.21208 -0.21732 -0.93180 -0.28034 -0.17919 -0.28813 -0.06199 -0.36548 0.08865 0.01788 0.00321 0.82434 -0.53070 -0.67855 -0.27406 -0.08014 0.10489 0.35994 0.41432 -0.18266 -0.99497 0.36504 -0.07744 -1.31207 -0.50497 -1.44807 -0.08161 -0.21509 0.68509 0.10353 0.20011 0.11414 -0.87030 -0.56001 -0.08089 -0.24059 -0.26114 -0.33079 -0.02251 -0.01377 0.03320 -0.03205 -0.44823 -0.04414 -0.03590 0.00896 0.01166 -0.01118 0.00999 0.01848 -0.11273 0.02694 -0.01670 -0.01855 0.00091 -0.02655 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 0.74955 1.22055 0.89694 1.08448 0.81602 0.20759 1.97521 1.97391 1.96810 0.01000 0.01109 0.01438 0.44767 0.41928 0.33673 0.14604 0.16163 0.08190 1.13229 0.85961 0.92538 0.92906 1.08771 1.18697 1.16395 0.35588 0.44677 0.45032 1.13230 0.85958 0.92584 0.93461 1.06042 1.24861 1.12639 0.33657 0.50181 0.40720 1.15933 0.83101 0.81547 0.73670 1.19809 0.91685 0.91240 0.48497 0.08340 0.07990 1.17423 0.81428 0.69723 0.78944 0.86336 0.93549 0.89565 0.13572 0.28725 0.22472 1.17432 0.81422 0.72395 0.62161 0.84871 0.89249 0.90736 0.05679 0.16421 0.18401 1.17436 0.81422 0.73303 0.62833 0.90731 0.77750 0.93465 0.15113 0.03067 0.20251 1.17435 0.81421 0.73587 0.61557 0.90950 0.92218 0.79706 0.13849 0.17261 0.08616 1.17435 0.81420 0.73552 0.61448 0.91435 0.87710 0.83795 0.15083 0.16533 0.07826 1.17442 0.81422 0.74481 0.59310 0.75173 0.87902 0.94823 0.05798 0.11489 0.19604 1.17442 0.81422 0.74426 0.59387 0.74197 0.95757 0.87928 0.06064 0.20651 0.11507 1.17415 0.81440 0.70518 0.81704 0.94187 0.91152 0.90590 0.30824 0.25313 0.23733 0.50567 0.26725 0.50641 0.24899 0.51310 0.26914 0.51432 0.27616 0.51477 0.26527 0.51635 0.27208 0.51249 0.27688 0.51599 0.25642 0.51229 0.27884 0.51514 0.25814 0.51525 0.26782 0.51596 0.29643 0.51521 0.26431 0.51632 0.30394 0.50238 0.24248 0.50407 0.27087 0.50323 0.25735 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 Si O O N 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 1.478904 -0.537944 -0.533330 -0.218115 -0.817381 -0.387668 -0.353709 -0.366013 -0.362379 -0.274451 -0.287814 -1.068767 0.227079 0.244604 0.217763 0.209511 0.219967 0.211571 0.210627 0.227586 0.208874 0.226715 0.216935 0.187614 0.220479 0.179733 0.255141 0.225053 0.239417 0.00000 -1.87189870e+00 4.19664235e-01 -9.77421756e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7579 1.0667 -0.2484 4.8823 -83.2249 -77.9887 -80.9403 4.3078 0.2338 -0.9225 -2.5069 2.7293 -0.2224 4.3078 0.2338 -0.9225 -53.8252 -16.1965 7.3431 -19.5128 1.0914 3.5865 -30.3278 -3.4461 3.7451 -0.1895 -1248.7449 -798.5952 -732.0648 1.7776 8.5935 -4.1114 0.0853 8.1895 -0.9223 -332.5090 -338.2374 -249.4376 1.7897 3.9312 14.7900 0 -808.9533729 3.982E-9 1.946E-5 -1.8638548,2.0291695,-0.1653147,3.2027133,0.1738601,-0.6858207 C01 [X(C8H17N1O2Si1)] -1.8718987 0.4196642 -0.0977422 @ 0.000006533 0.000008740 0.000100357 -0.000010643 -0.000009556 -0.000062278 -0.000030600 0.000023897 0.000023448 0.000028336 -0.000001763 -0.000012088 -0.000025968 -0.000003844 -0.000071035 -0.000005538 0.000009986 -0.000017362 -0.000025971 -0.000022218 -0.000005852 -0.000014554 -0.000009568 -0.000020526 -0.000012872 -0.000007289 0.000010273 0.000022037 0.000006749 0.000023389 0.000015924 -0.000002956 0.000015269 -0.000005735 0.000005847 0.000013453 0.000009395 -0.000008651 0.000003253 -0.000005427 0.000019731 -0.000010016 -0.000015973 -0.000005481 0.000000666 0.000019276 -0.000015926 0.000000399 0.000001718 -0.000000529 -0.000005229 -0.000012105 -0.000009832 -0.000006882 0.000004507 -0.000003124 0.000012576 0.000007988 0.000003705 -0.000010028 0.000002090 -0.000014071 0.000002051 0.000031082 -0.000002398 0.000009110 0.000015097 0.000008837 -0.000006174 0.000010327 -0.000001951 0.000012344 -0.000005359 -0.000006307 0.000014218 -0.000004397 -0.000008803 -0.000010166 0.000002471 0.000017193 0.000002644 -0.000004999 0.000014915 -0.000003356 0.000003362 0.000014667 -0.000002459 170.17659999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,2,3,1/E:(4,5)(6,7)(10,11)/rA:29SiOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4s6;s4;s4;s2s8;s3s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000140354 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17NO2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.17659999999995 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,2,3,1/E:(4,5)(6,7)(10,11)/rA:29SiOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4s6;s4;s4;s2s8;s3s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22398.inp" -scrdir="/scratch/" chk=000140354-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 000140354 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 28 16 16 14 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 27.9769284 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000060 0.029080 0.007082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.025565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.5785113452 162 368 162 51 51 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 29 29 29 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 0 170.17659999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,2,3,1/E:(4,5)(6,7)(10,11)/rA:29SiOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4s6;s4;s4;s2s8;s3s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.771644 0.000000 1.773323 3.023540 0.000000 2.522603 2.746376 2.756125 0.000000 1.932225 3.141950 3.118277 2.879421 0.000000 2.945452 3.597719 3.972905 2.479277 1.544462 0.000000 3.196949 3.763697 3.608103 1.485665 2.540223 1.546888 0.000000 3.176828 2.461613 3.776608 1.482490 3.731756 3.171574 2.509049 0.000000 3.164762 3.590891 2.461809 1.481465 3.885515 3.742563 2.518887 2.512726 0.000000 2.842551 1.448264 3.584471 2.457122 4.037613 4.006336 3.706230 1.546866 3.180330 0.000000 2.839613 3.897728 1.449017 2.452562 3.653992 4.045231 3.174937 3.710158 1.547424 4.007710 0.000000 1.899639 2.790929 2.796662 4.414060 3.094492 4.471862 5.024530 4.906919 4.881530 4.153350 4.201443 0.000000 2.491884 4.025224 3.119968 3.401677 1.110857 2.192278 2.904671 4.526254 4.087211 4.900925 3.512749 3.410490 0.000000 2.496170 3.459503 3.935092 3.839865 1.107408 2.193249 3.500298 4.443763 4.927079 4.549906 4.674103 3.054944 1.773507 0.000000 3.919927 4.683664 4.840557 3.431239 2.206950 1.107894 2.176345 4.160443 4.573936 5.095306 4.794504 5.289846 2.482524 2.617709 0.000000 3.259158 3.367706 4.565229 2.795040 2.181368 1.107731 2.183971 2.934046 4.237546 3.686982 4.769096 4.699097 3.093694 2.456841 1.775208 0.000000 4.215578 4.490234 4.626611 2.158002 3.516189 2.207813 1.112118 2.709603 3.090150 4.153823 4.041597 6.059333 3.914155 4.362217 2.538039 2.515579 0.000000 3.538103 4.480628 3.514197 2.108810 2.815141 2.175497 1.106357 3.416881 2.541216 4.521015 2.813575 5.263274 2.739119 3.856190 2.481934 3.089903 1.786710 0.000000 4.184324 3.422695 4.487968 2.167197 4.762216 4.060169 3.115599 1.112465 2.713401 2.205862 4.155914 5.909273 5.476133 5.523823 4.947634 3.838800 3.003368 3.918204 0.000000 3.548300 2.796476 4.503539 2.104278 3.633273 2.790959 2.516962 1.104045 3.412913 2.171896 4.519301 5.211232 4.546219 4.173066 3.677608 2.228267 2.510648 3.592531 1.792679 0.000000 4.184486 4.623704 3.425062 2.168726 4.591791 4.184198 2.726655 3.115237 1.112419 4.071318 2.206184 5.929086 4.678612 5.672994 4.833384 4.735264 2.984529 2.534594 3.012860 3.904761 0.000000 3.505520 3.503438 2.778766 2.104913 4.618205 4.550805 3.421615 2.531199 1.104788 2.823208 2.171404 5.063503 4.943450 5.574847 5.477219 4.858514 3.887586 3.613378 2.510836 3.601641 1.794578 0.000000 3.734661 2.072094 4.647222 3.410621 4.795582 4.659377 4.509938 2.192416 4.214760 1.105417 5.111992 4.816690 5.756817 5.135405 5.703999 4.100652 4.796228 5.429959 2.621600 2.441595 5.021974 3.789419 0.000000 3.232172 2.103932 3.448620 2.843798 4.719029 4.814274 4.278505 2.195971 3.024159 1.111464 3.794715 4.406245 5.434480 5.327171 5.905881 4.658549 4.753964 4.920581 2.484753 3.089906 3.920226 2.324062 1.793226 0.000000 3.732647 4.682312 2.072389 3.410476 4.713882 5.147825 4.205890 4.527354 2.193507 4.694589 1.105273 4.832063 4.495719 5.701201 5.872962 5.861177 4.983027 3.770322 4.805152 5.438932 2.610099 2.452614 5.778001 4.241245 0.000000 3.237612 4.560229 2.110089 2.822765 3.463318 3.803808 2.995837 4.261278 2.194301 4.788679 1.112466 4.569580 3.037104 4.509696 4.330052 4.715054 3.871188 2.291460 4.749644 4.890721 2.491172 3.090809 5.879666 4.748626 1.792542 0.000000 2.501539 3.083665 2.869778 4.837126 4.048679 5.348209 5.679891 5.252154 5.049741 4.289267 4.314456 1.103691 4.317338 4.129354 6.232170 5.564411 6.702686 5.888646 6.148398 5.725505 6.127658 5.028777 4.938882 4.280466 4.723094 4.868285 0.000000 2.520617 3.779959 3.110478 4.967972 3.199029 4.716771 5.352056 5.684708 5.356806 5.117286 4.431644 1.105186 3.178173 3.089043 5.362192 5.119545 6.433269 5.402901 6.695663 5.954477 6.324971 5.692103 5.841145 5.366503 5.025511 4.572862 1.787194 0.000000 2.511260 2.873847 3.776911 4.928740 3.412956 4.697043 5.475749 5.172431 5.621283 4.312152 5.140939 1.104487 3.932031 3.048300 5.487909 4.697828 6.434016 5.873613 6.214469 5.296002 6.676229 5.762199 4.749353 4.731292 5.836913 5.504578 1.787748 1.796328 0.000000 C8H17NO2Si 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 0 170.17659999999995 AuxInfo=1/0/N:12,6,7,8,9,10,11,5,4,2,3,1/E:(4,5)(6,7)(10,11)/rA:29SiOONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4s6;s4;s4;s2s8;s3s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0065365 0.7949600 0.7928359 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= 6105 NPrTT= 29705 LenC2= 5936 LenP2D= 20071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.73D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -808.637998290856 -808.703573664531 -0.065575373675 -808.921962520507 -0.218388855976 -808.944460626157 -0.022498105650 -808.953059269036 -0.008598642879 -808.953276165693 -0.000216896657 -808.953292782725 -0.000016617031 -808.953294831867 -0.000002049143 -808.953358353494 -0.000063521627 -808.953358732815 -0.000000379321 -808.953358694955 0.000000037860 -808.953358813080 -0.000000118125 -808.953358817321 -0.000000004241 -808.953358817486 -0.000000000165 -808.953358817502 -0.000000000016 -808.953358817497 0.000000000005 -808.953358817 16 8.052789145634e+02 -3.776760333441e+03 1.224949548715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.14D+02 2.00D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 1.15D+01 5.88D-01. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 1.99D-02 2.11D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 5.23D-06 2.01D-04. 41 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 2.55D-10 1.69D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 2.18D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.980 -2.455 114.239 0.657 0.360 110.875 188.975 -2.462 182.523 2.179 0.934 185.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1441.100S 2017-07-13T16:30:22.000+02:00 -65.47546 -18.73203 -18.72891 -14.01859 -9.94163 -9.93927 -9.93350 -9.93314 -9.93209 -9.90061 -9.87505 -9.84250 -5.08924 -3.50219 -3.50002 -3.49761 -0.90038 -0.88265 -0.84898 -0.71365 -0.68508 -0.64463 -0.62014 -0.58732 -0.56186 -0.54213 -0.51037 -0.45618 -0.45017 -0.44248 -0.42399 -0.41495 -0.40116 -0.38147 -0.37680 -0.37086 -0.36007 -0.33966 -0.33113 -0.32898 -0.32075 -0.31654 -0.30732 -0.29717 -0.29225 -0.26256 -0.24240 -0.22824 -0.20919 -0.20505 -0.18807 0.04282 0.06298 0.07432 0.07865 0.08289 0.08880 0.09244 0.09639 0.10253 0.10805 0.12007 0.13761 0.14430 0.14747 0.15454 0.16064 0.16346 0.17047 0.17381 0.18821 0.19033 0.19890 0.20100 0.20361 0.20972 0.21865 0.22179 0.23314 0.24023 0.25233 0.27851 0.28507 0.28924 0.29840 0.30782 0.31932 0.32756 0.33144 0.33641 0.34800 0.35503 0.36377 0.37422 0.40048 0.40121 0.41082 0.42976 0.44030 0.45832 0.47018 0.47865 0.49273 0.50490 0.51475 0.53153 0.55472 0.57838 0.64322 0.75094 0.78255 0.79843 0.81992 0.85569 0.87586 0.88534 0.88979 0.93077 0.93469 0.94264 0.95698 0.97686 0.99564 1.00821 1.03340 1.04940 1.07330 1.09290 1.09560 1.11273 1.11572 1.12505 1.13577 1.15125 1.16462 1.17533 1.19637 1.20298 1.21489 1.28768 1.32974 1.34226 1.40780 1.55337 1.61700 1.75626 4.99582 5.03406 5.12677 5.63262 22.49038 22.50660 22.52364 22.60023 22.61574 22.62506 22.64116 22.67734 31.53119 41.51991 41.56846 142.96075 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 Si O O N 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 1.479036 -0.537964 -0.533374 -0.218289 -0.817402 -0.387514 -0.353758 -0.365867 -0.362281 -0.274404 -0.287891 -1.068744 0.227028 0.244579 0.217736 0.209443 0.219990 0.211561 0.210618 0.227519 0.208888 0.226692 0.216932 0.187596 0.220502 0.179740 0.255146 0.225057 0.239425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si O O N C C C C C C C C 1.479036 -0.537964 -0.533374 -0.218289 -0.345795 0.039665 0.077793 0.072270 0.073299 0.130124 0.112351 -0.349117 0.00000 1.87054849e+00 4.21788040e-01 1.13863207e-01 1.23980135e+02 -2.45533976e+00 1.14238682e+02 6.57390848e-01 3.59972749e-01 1.10875165e+02 -16.4918 -12.7132 -0.0012 -0.0010 0.0017 11.9245 80.9241 131.1680 141.1816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.7161 131.1197 141.1751 143.4111 190.9170 196.1807 203.4779 239.7460 248.3053 286.3397 308.4599 326.3004 404.6952 406.4939 421.8710 499.3736 518.3000 556.0305 573.0910 636.3566 660.4896 700.2480 735.8374 769.6105 851.2965 859.7627 868.5475 873.1316 878.8742 907.2834 921.2588 980.2534 993.7753 1037.0751 1054.0591 1070.8201 1074.9839 1079.3035 1107.0421 1151.4993 1165.6475 1191.2039 1218.8533 1226.2622 1249.7735 1262.1885 1276.4410 1281.9539 1303.3755 1333.2045 1343.6707 1347.0949 1358.1573 1361.2963 1362.4211 1430.7049 1440.8337 1450.6911 1454.4365 1458.0776 1466.6474 1475.2023 1482.0692 1484.6060 2931.5887 2935.5907 2938.2532 2945.4577 2952.0037 2969.0563 2983.1690 2991.1935 3023.3566 3035.5818 3036.3352 3037.8357 3046.9476 3055.9080 3062.8045 3094.0242 3103.6134 3.0614 2.8236 1.4368 1.7407 2.8410 2.5634 4.3272 2.5661 3.6737 1.9855 2.8137 3.3711 2.8163 2.7177 3.6886 2.7071 3.3652 2.6170 2.7494 4.8328 3.7411 3.3403 2.7397 1.8818 1.5978 1.8544 1.5763 1.8511 2.2120 2.0408 2.1271 1.8718 1.6530 1.9527 2.6890 3.6163 2.3132 3.6586 1.7585 1.8295 1.3999 1.2906 1.3059 1.2763 1.2714 1.3868 1.4536 1.4139 1.2093 1.3878 1.2562 1.2681 1.3530 1.3393 1.3357 1.0832 1.0514 1.0520 1.0933 1.0911 1.0860 1.0838 1.0800 1.0813 1.0669 1.0667 1.0663 1.0681 1.0689 1.0610 1.0620 1.0345 1.0974 1.0960 1.0937 1.0949 1.0994 1.0962 1.0957 1.0983 1.0981 0.0118 0.0286 0.0169 0.0211 0.0610 0.0581 0.1056 0.0869 0.1335 0.0959 0.1577 0.2115 0.2718 0.2646 0.3868 0.3977 0.5326 0.4767 0.5320 1.1530 0.9616 0.9650 0.8740 0.6567 0.6822 0.8076 0.7006 0.8314 1.0067 0.9898 1.0637 1.0597 0.9619 1.2374 1.7602 2.4431 1.5749 2.5110 1.2698 1.4292 1.1207 1.0790 1.1430 1.1308 1.1700 1.3017 1.3954 1.3691 1.2103 1.4534 1.3362 1.3558 1.4704 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