Gaussian 09 GINC-KIMIK2069 CBGUSER 000006517 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.16869999999994 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11914.inp" -scrdir="/scratch/" chk=000006517.chk nprocshared=4 mem=3GB #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 000006517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 28 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 6 7 8 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.6739 1.6738 1.6738 1.6737 1.4208 1.4207 1.4206 1.4206 1.5138 1.097 1.097 1.5139 1.0971 1.0969 1.5138 1.097 1.097 1.5138 1.097 1.0971 1.0937 1.095 1.0951 1.0936 1.095 1.095 1.0936 1.0951 1.0951 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 2 2 2 10 10 14 3 3 3 11 11 16 4 4 4 12 12 18 5 5 5 13 13 20 6 6 6 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 7 8 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.7325 108.9555 109.7419 109.7299 108.9418 109.7284 119.5005 119.5243 119.5136 119.5286 109.008 110.3872 110.3928 109.1035 109.1026 108.8206 109.0118 110.3776 110.3937 109.1033 109.1068 108.8217 109.0113 110.3943 110.3957 109.0945 109.1016 108.817 109.0135 110.3954 110.3866 109.1002 109.1032 108.8157 110.963 110.6274 110.6249 108.8056 108.7997 106.9052 110.9604 110.6213 110.6236 108.811 108.8073 106.9025 110.9659 110.6237 110.6267 108.8079 108.8037 106.8976 110.9643 110.6215 110.6271 108.806 108.8073 106.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 7 7 7 8 8 8 9 9 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 59.9951 -179.8457 -59.6825 60.0026 -59.6844 -179.8319 -179.9995 -59.8387 59.829 -59.9947 179.8455 59.6972 -179.9975 -60.1756 60.1781 179.9966 -60.1852 60.1642 179.9996 -60.1831 60.1727 179.998 -60.1756 60.1733 179.9959 -59.1356 59.1365 59.3828 -179.7487 -61.4766 -59.3846 61.4838 179.756 179.9934 -59.1372 59.127 59.3897 -179.7409 -61.4767 -59.3813 61.4881 179.7523 179.9953 -59.1338 59.1278 59.377 -179.7522 -61.4905 -59.3803 61.4906 179.7522 -179.9944 -59.1285 59.1343 59.3811 -179.753 -61.4903 -59.3788 61.4871 179.7498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36378 LenC2= 6988 LenP2D= 21822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00583 0.00583 0.00584 0.01284 0.01417 0.01418 0.01419 0.03342 0.03362 0.03363 0.03364 0.05427 0.05442 0.05442 0.05443 0.05698 0.05762 0.05763 0.05763 0.05763 0.05798 0.05798 0.05798 0.05868 0.05869 0.05869 0.06192 0.11182 0.11222 0.11223 0.11223 0.11550 0.12129 0.12130 0.12313 0.13626 0.13626 0.13626 0.13635 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16095 0.16636 0.19906 0.21950 0.21950 0.21950 0.22071 0.24999 0.25000 0.25000 0.25308 0.30966 0.30971 0.30972 0.32163 0.33610 0.34009 0.34011 0.34011 0.34013 0.34014 0.34017 0.34022 0.34226 0.34229 0.34234 0.34236 0.34239 0.34241 0.34245 0.34330 0.34394 0.34399 0.34403 0.35836 0.36513 0.39224 0.39235 0.39249 0.42347 0.42359 0.42368 0.42660 RFO step: Lambda=-1.18369546D-06. 1 2 3 0.00351828 0.00000772 0.00000000 0.00000475 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.23632 3.23630 3.23634 3.23632 2.78482 2.78478 2.78476 2.78475 2.88680 2.09685 2.09702 2.88680 2.09702 2.09688 2.88681 2.09688 2.09704 2.88681 2.09703 2.09687 2.09066 2.08505 2.08492 2.09066 2.08492 2.08505 2.09066 2.08505 2.08492 2.09066 2.08492 2.08505 1.97272 1.79010 1.97273 1.97272 1.79010 1.97287 2.17183 2.17189 2.17193 2.17202 1.87717 1.91456 1.91595 1.93784 1.93692 1.88160 1.87720 1.91598 1.91456 1.93692 1.93782 1.88157 1.87720 1.91460 1.91601 1.93780 1.93690 1.88154 1.87719 1.91598 1.91461 1.93691 1.93780 1.88156 1.92767 1.92580 1.92611 1.89733 1.89751 1.88857 1.92765 1.92612 1.92581 1.89752 1.89732 1.88857 1.92767 1.92580 1.92611 1.89732 1.89752 1.88857 1.92767 1.92611 1.92579 1.89752 1.89732 1.88857 1.01087 3.14055 -1.01278 1.01693 -1.00673 -3.13658 3.13860 -1.01491 1.00884 -1.01068 -3.14036 1.01308 3.12854 -1.04515 1.01935 -3.12825 -1.01902 1.04546 3.12832 -1.04539 1.01911 -3.12847 -1.01927 1.04524 3.14106 -1.04390 1.04241 1.04628 -3.13869 -1.05237 -1.04618 1.05204 3.13836 -3.14096 -1.04230 1.04403 1.04622 -3.13830 -1.05198 -1.04617 1.05249 3.13882 3.14102 -1.04395 1.04236 1.04619 -3.13878 -1.05247 -1.04614 1.05207 3.13838 -3.14110 -1.04244 1.04387 1.04610 -3.13842 -1.05211 -1.04626 1.05240 3.13871 -0.00025 -0.00024 -0.00025 -0.00025 -0.00021 -0.00020 -0.00020 -0.00020 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00004 -0.00003 0.00004 0.00004 -0.00003 0.00004 0.00004 -0.00003 0.00004 0.00004 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00005 0.00001 0.00002 -0.00006 -0.00006 0.00004 0.00005 0.00002 0.00001 -0.00006 -0.00006 0.00004 0.00005 0.00001 0.00002 -0.00006 -0.00006 0.00004 0.00005 0.00002 0.00001 -0.00006 -0.00006 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00007 0.00000 0.00003 0.00000 0.00007 -0.00003 -0.00007 0.00000 0.00003 0.00000 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00056 -0.00055 -0.00056 -0.00056 -0.00030 -0.00030 -0.00030 -0.00030 0.00012 -0.00017 -0.00016 0.00012 -0.00015 -0.00017 0.00012 -0.00017 -0.00016 0.00012 -0.00016 -0.00017 -0.00023 0.00001 0.00001 -0.00023 0.00001 0.00001 -0.00023 0.00001 0.00001 -0.00023 0.00001 0.00001 0.00036 -0.00067 0.00036 0.00035 -0.00067 0.00036 -0.00022 -0.00023 -0.00023 -0.00024 -0.00012 -0.00011 -0.00009 -0.00003 0.00002 0.00032 -0.00012 -0.00009 -0.00011 0.00002 -0.00003 0.00032 -0.00012 -0.00011 -0.00009 -0.00003 0.00002 0.00032 -0.00012 -0.00009 -0.00011 0.00002 -0.00003 0.00032 0.00018 0.00022 0.00018 -0.00012 -0.00010 -0.00038 0.00019 0.00018 0.00021 -0.00010 -0.00012 -0.00038 0.00019 0.00022 0.00018 -0.00012 -0.00010 -0.00038 0.00018 0.00018 0.00022 -0.00010 -0.00012 -0.00038 -0.00031 -0.00013 0.00006 -0.00013 0.00025 0.00006 -0.00008 0.00010 -0.00027 0.00032 0.00013 -0.00005 -0.00062 -0.00079 -0.00052 0.00065 0.00055 0.00082 -0.00065 -0.00082 -0.00054 0.00064 0.00053 0.00080 0.00007 0.00018 -0.00004 0.00029 0.00040 0.00018 -0.00011 0.00001 -0.00022 -0.00007 0.00004 -0.00018 0.00010 0.00022 -0.00001 -0.00030 -0.00018 -0.00041 0.00007 0.00018 -0.00004 0.00030 0.00041 0.00018 -0.00011 0.00001 -0.00022 -0.00007 0.00004 -0.00018 0.00011 0.00022 0.00000 -0.00029 -0.00018 -0.00040 -0.00035 -0.00034 -0.00035 -0.00035 -0.00032 -0.00031 -0.00031 -0.00031 -0.00023 0.00002 0.00004 -0.00023 0.00004 0.00002 -0.00023 0.00002 0.00004 -0.00023 0.00004 0.00002 0.00008 0.00010 0.00010 0.00008 0.00010 0.00010 0.00008 0.00010 0.00010 0.00008 0.00010 0.00010 -0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00011 0.00008 0.00009 0.00008 0.00036 0.00027 0.00048 -0.00059 -0.00054 0.00003 0.00036 0.00048 0.00027 -0.00054 -0.00059 0.00004 0.00036 0.00027 0.00048 -0.00059 -0.00054 0.00004 0.00036 0.00048 0.00027 -0.00054 -0.00059 0.00004 0.00017 -0.00017 -0.00018 0.00018 0.00018 -0.00017 0.00017 -0.00019 -0.00017 0.00018 0.00018 -0.00017 0.00017 -0.00017 -0.00018 0.00018 0.00018 -0.00017 0.00017 -0.00018 -0.00017 0.00018 0.00018 -0.00017 -0.00042 -0.00044 -0.00045 0.00020 0.00018 0.00019 -0.00029 -0.00030 -0.00028 0.00046 0.00046 0.00048 -0.00247 -0.00281 -0.00231 0.00259 0.00243 0.00293 -0.00257 -0.00291 -0.00241 0.00252 0.00236 0.00286 -0.00004 0.00019 -0.00025 -0.00025 -0.00003 -0.00046 0.00046 0.00068 0.00025 0.00003 0.00024 -0.00020 -0.00047 -0.00026 -0.00069 0.00024 0.00045 0.00001 -0.00003 0.00019 -0.00024 -0.00024 -0.00002 -0.00045 0.00046 0.00069 0.00025 0.00004 0.00025 -0.00018 -0.00045 -0.00025 -0.00068 0.00025 0.00046 0.00002 -0.00091 -0.00090 -0.00091 -0.00091 -0.00062 -0.00061 -0.00061 -0.00061 -0.00011 -0.00014 -0.00012 -0.00011 -0.00012 -0.00015 -0.00011 -0.00015 -0.00012 -0.00011 -0.00012 -0.00014 -0.00015 0.00011 0.00011 -0.00016 0.00011 0.00011 -0.00015 0.00011 0.00011 -0.00015 0.00011 0.00011 0.00034 -0.00064 0.00034 0.00032 -0.00063 0.00034 -0.00011 -0.00016 -0.00015 -0.00016 0.00024 0.00017 0.00039 -0.00062 -0.00053 0.00035 0.00024 0.00039 0.00016 -0.00053 -0.00061 0.00036 0.00024 0.00016 0.00039 -0.00062 -0.00052 0.00036 0.00024 0.00039 0.00016 -0.00052 -0.00061 0.00036 0.00035 0.00005 0.00000 0.00006 0.00008 -0.00055 0.00035 -0.00001 0.00005 0.00008 0.00007 -0.00055 0.00035 0.00005 -0.00001 0.00006 0.00008 -0.00055 0.00035 -0.00001 0.00005 0.00008 0.00006 -0.00055 -0.00073 -0.00057 -0.00038 0.00007 0.00043 0.00025 -0.00037 -0.00019 -0.00055 0.00078 0.00059 0.00042 -0.00309 -0.00360 -0.00283 0.00325 0.00298 0.00375 -0.00322 -0.00373 -0.00296 0.00315 0.00289 0.00366 0.00003 0.00037 -0.00029 0.00004 0.00037 -0.00028 0.00035 0.00069 0.00003 -0.00004 0.00028 -0.00038 -0.00036 -0.00004 -0.00070 -0.00006 0.00027 -0.00040 0.00004 0.00038 -0.00029 0.00005 0.00039 -0.00027 0.00036 0.00069 0.00003 -0.00003 0.00030 -0.00036 -0.00035 -0.00002 -0.00068 -0.00004 0.00028 -0.00038 3.23541 3.23540 3.23543 3.23541 2.78419 2.78417 2.78415 2.78414 2.88670 2.09671 2.09690 2.88670 2.09690 2.09673 2.88670 2.09673 2.09692 2.88670 2.09691 2.09673 2.09051 2.08516 2.08504 2.09051 2.08503 2.08516 2.09051 2.08516 2.08503 2.09051 2.08503 2.08516 1.97306 1.78947 1.97307 1.97304 1.78946 1.97321 2.17172 2.17173 2.17179 2.17186 1.87742 1.91473 1.91634 1.93722 1.93640 1.88195 1.87744 1.91637 1.91472 1.93640 1.93720 1.88192 1.87744 1.91476 1.91640 1.93719 1.93637 1.88190 1.87743 1.91637 1.91477 1.93638 1.93718 1.88192 1.92802 1.92585 1.92610 1.89739 1.89759 1.88802 1.92801 1.92611 1.92585 1.89760 1.89738 1.88802 1.92802 1.92585 1.92610 1.89738 1.89760 1.88801 1.92803 1.92610 1.92584 1.89760 1.89739 1.88802 1.01014 3.13998 -1.01316 1.01699 -1.00630 -3.13632 3.13823 -1.01511 1.00828 -1.00990 -3.13977 1.01350 3.12545 -1.04875 1.01652 -3.12500 -1.01604 1.04921 3.12510 -1.04911 1.01615 -3.12531 -1.01638 1.04890 3.14110 -1.04353 1.04212 1.04631 -3.13832 -1.05266 -1.04582 1.05273 3.13839 -3.14100 -1.04202 1.04364 1.04586 -3.13834 -1.05268 -1.04623 1.05275 3.13842 3.14106 -1.04358 1.04207 1.04625 -3.13839 -1.05274 -1.04579 1.05276 3.13841 -3.14112 -1.04214 1.04351 1.04576 -3.13845 -1.05279 -1.04630 1.05268 3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000059 0.007889 0.003517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850555e-06 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 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 6 7 8 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.7126 1.7126 1.7126 1.7126 1.4737 1.4736 1.4736 1.4736 1.5276 1.1096 1.1097 1.5276 1.1097 1.1096 1.5276 1.1096 1.1097 1.5276 1.1097 1.1096 1.1063 1.1034 1.1033 1.1063 1.1033 1.1034 1.1063 1.1034 1.1033 1.1063 1.1033 1.1034 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 2 2 2 10 10 14 3 3 3 11 11 16 4 4 4 12 12 18 5 5 5 13 13 20 6 6 6 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 7 8 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 113.0286 102.5653 113.029 113.0284 102.565 113.037 124.4367 124.44 124.4426 124.4477 107.554 109.6963 109.7758 111.0299 110.9776 107.8078 107.5557 109.7775 109.696 110.9776 111.0287 107.8058 107.5557 109.6983 109.7791 111.0279 110.9761 107.8045 107.5552 109.7774 109.6992 110.9766 111.0275 107.8055 110.4475 110.3402 110.3579 108.7088 108.7194 108.207 110.4464 110.3585 110.3406 108.7201 108.7082 108.2071 110.4473 110.3402 110.3578 108.7085 108.7201 108.2069 110.4476 110.358 110.3399 108.7197 108.7086 108.207 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 7 7 7 8 8 8 9 9 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 57.9188 179.9401 -58.028 58.2656 -57.6812 -179.7126 179.8285 -58.1501 57.8021 -57.9078 -179.9293 58.0452 179.2523 -59.8829 58.4047 -179.2355 -58.3857 59.9003 179.2393 -59.8962 58.3905 -179.248 -58.3999 59.8877 179.9697 -59.8112 59.7259 59.9472 -179.8337 -60.2966 -59.9414 60.2777 179.8147 -179.9638 -59.7195 59.8183 59.9441 -179.8115 -60.2738 -59.9412 60.3031 179.8409 179.9673 -59.8141 59.7228 59.9425 -179.8389 -60.302 -59.9396 60.279 179.8159 -179.9717 -59.7273 59.8095 59.9373 -179.8183 -60.2815 -59.9462 60.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673932 0.000000 1.673842 2.737845 0.000000 1.673806 2.724689 2.737698 0.000000 1.673679 2.737870 2.724281 2.737541 0.000000 2.676373 1.420785 3.270919 4.057185 3.268220 0.000000 2.676549 3.271336 1.420707 3.268346 4.056919 3.826398 0.000000 2.676285 4.057125 3.269472 1.420602 3.269259 5.300473 3.819195 0.000000 2.676401 3.271359 4.056907 3.268318 1.420634 3.821759 5.300568 3.819101 0.000000 3.979795 2.389813 4.635874 5.087470 4.634506 1.513790 4.912577 6.444421 4.909935 0.000000 3.979939 4.636324 2.389875 4.634576 5.086986 4.912541 1.513874 4.906977 6.444207 5.999655 0.000000 3.979700 5.087316 4.635079 2.389737 4.634914 6.444389 4.905885 1.513818 4.905897 7.402878 5.994616 0.000000 3.979714 4.636282 5.086859 4.634457 2.389782 4.907449 6.444118 4.906779 1.513801 5.996600 7.402137 5.994539 0.000000 2.931257 2.075598 2.912449 4.412338 3.649229 1.097048 3.298917 5.539932 4.504195 2.140581 4.139606 6.765290 5.501789 0.000000 2.931355 2.075650 3.654011 4.410708 2.909439 1.097026 4.510446 5.538441 3.291537 2.140553 5.509656 6.763020 4.132248 1.784233 0.000000 2.931484 2.912963 2.075417 3.649575 4.412236 3.299056 1.097053 4.502134 5.540825 4.139769 2.140655 5.500680 6.765653 2.727810 4.168154 0.000000 2.931522 3.654352 2.075527 2.909587 4.410491 4.510425 1.096940 3.288689 5.538113 5.509744 2.140616 4.130504 6.762553 4.167969 5.223509 1.784179 0.000000 2.931402 4.411660 3.651743 2.075515 2.910807 5.538834 4.503160 1.097033 3.289306 6.764014 5.503099 2.140480 4.132066 5.840763 5.560454 5.216646 4.157323 0.000000 2.931338 4.411631 2.910931 2.075523 3.651340 5.539857 3.289447 1.097020 4.502870 6.764653 4.132287 2.140561 5.502645 5.563080 5.841125 4.157408 2.713692 1.784176 0.000000 2.931552 3.654503 4.410702 2.909711 2.075522 4.506410 5.538290 3.288718 1.096988 5.507358 6.762825 4.130621 2.140504 5.218938 4.160732 5.841428 5.559470 2.713557 4.157203 0.000000 2.931434 2.913077 4.412310 3.649606 2.075480 3.293497 5.540923 4.502098 1.097074 4.136543 6.765836 5.500719 2.140606 4.161216 2.718417 5.565015 5.841348 4.157287 5.216476 1.784169 0.000000 4.820375 3.346311 5.297482 6.070745 5.295058 2.161540 5.588497 7.387956 5.583842 1.093658 6.493492 8.420324 6.487873 2.483017 2.483005 4.793682 6.307734 7.650336 7.651455 6.303486 4.788046 0.000000 4.254383 2.650047 5.234371 5.156074 4.754133 2.158366 5.615106 6.535941 4.711194 1.095015 6.829528 7.372323 5.797171 3.057902 2.492308 4.914948 6.080910 6.793343 7.020799 5.214247 3.789123 1.779674 0.000000 4.254339 2.650037 4.753628 5.157489 5.233207 2.158371 4.711668 6.537224 5.614058 1.095064 5.797093 7.374423 6.827739 2.492274 3.057897 3.789768 5.215600 7.021494 6.794501 6.080816 4.913811 1.779648 1.759432 0.000000 4.820486 5.297947 3.346239 5.295140 6.070251 5.588529 2.161514 5.580647 7.387812 6.493628 1.093569 6.485699 8.419634 4.793589 6.307707 2.483052 2.482996 6.299108 4.783159 7.649293 7.652693 6.979416 7.350516 6.120061 0.000000 4.254313 5.234589 2.650039 4.753901 5.155295 5.614826 2.158317 4.707887 6.534879 6.829301 1.094954 5.794769 7.370830 4.914556 6.080539 3.057859 2.492310 5.209094 3.785039 6.790981 7.021085 7.350156 7.597605 6.714296 1.779611 0.000000 4.254344 4.753975 2.650014 5.233163 5.156846 4.711527 2.158380 5.611289 6.537222 5.796935 1.094999 6.825841 7.373723 3.789547 5.215391 2.492297 3.057853 6.076753 4.910036 7.020551 6.796220 6.119758 6.714319 5.693928 1.779608 1.759300 0.000000 4.820315 6.070634 5.296220 3.346206 5.295995 7.387957 5.580262 2.161586 5.580159 8.420339 6.486667 1.093638 6.486453 7.651831 7.649675 6.297466 4.781892 2.482894 2.483017 4.781857 6.297395 9.416057 8.412890 8.414868 6.968946 6.115714 7.345733 0.000000 4.254207 5.156516 4.753681 2.649977 5.233486 6.536909 4.705882 2.158382 5.609999 7.373585 5.793484 1.095065 6.825541 6.795582 7.020260 5.205776 3.782582 3.057841 2.492332 4.908263 6.073915 8.414300 7.393198 7.183256 6.113389 5.694580 6.711347 1.779725 0.000000 4.254249 5.156522 5.233715 2.650003 4.753658 6.536027 5.610005 2.158468 4.706048 7.372973 6.825658 1.095129 5.793614 7.021560 6.791756 6.073850 4.908127 2.492309 3.057977 3.782823 5.205900 8.413259 7.180553 7.395359 7.344435 6.712593 7.594919 1.779729 1.759438 0.000000 4.820328 5.297963 6.070193 5.295126 3.346185 5.582859 7.387790 5.580552 2.161510 6.490058 8.419688 6.485753 1.093584 6.299539 4.784778 7.652570 7.649105 4.782974 6.298769 2.482918 2.482991 6.972764 6.119614 7.348908 9.415496 8.411244 8.414437 6.968836 7.344482 6.113645 0.000000 4.254112 4.753921 5.156608 5.233079 2.649977 4.706326 6.537067 5.611138 2.158394 5.793841 7.373619 6.825821 1.095138 5.206258 3.783048 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74946 1.22067 0.89541 1.08432 0.82666 0.04303 1.97632 1.97632 1.97123 0.00952 0.00952 0.01358 0.44749 0.44747 0.36660 0.11327 0.11340 0.15422 1.13216 0.85971 0.91501 0.94112 1.11875 1.17781 1.19488 0.34904 0.41080 0.47183 1.13216 0.85971 0.91498 0.94108 1.17675 1.11980 1.19501 0.40970 0.35009 0.47193 1.13216 0.85971 0.91497 0.94113 1.11926 1.17729 1.19506 0.34952 0.41028 0.47191 1.13216 0.85971 0.91496 0.94110 1.17786 1.11871 1.19509 0.41076 0.34898 0.47195 1.17434 0.81429 0.74538 0.57511 0.82848 0.87762 0.90728 0.08013 0.11514 0.11183 1.17434 0.81429 0.74539 0.57510 0.87651 0.82950 0.90738 0.11449 0.08076 0.11186 1.17434 0.81429 0.74538 0.57510 0.82898 0.87705 0.90743 0.08047 0.11484 0.11184 1.17434 0.81429 0.74538 0.57509 0.87754 0.82843 0.90746 0.11515 0.08012 0.11186 1.17421 0.81431 0.72832 0.66329 0.91330 0.92094 0.89702 0.19119 0.20798 0.16091 1.17421 0.81431 0.72833 0.66325 0.92098 0.91335 0.89699 0.20792 0.19129 0.16085 1.17421 0.81431 0.72831 0.66332 0.91331 0.92094 0.89695 0.19128 0.20799 0.16083 1.17421 0.81431 0.72832 0.66329 0.92098 0.91333 0.89695 0.20804 0.19122 0.16080 0.52184 0.26891 0.52185 0.26894 0.52184 0.26892 0.52190 0.26891 0.52187 0.26897 0.52187 0.26895 0.52188 0.26891 0.52185 0.26900 0.51298 0.28312 0.51253 0.26014 0.51252 0.26017 0.51302 0.28307 0.51256 0.26009 0.51254 0.26013 0.51299 0.28310 0.51251 0.26016 0.51249 0.26020 0.51301 0.28306 0.51249 0.26022 0.51253 0.26013 -0.0026 0.0080 -0.0013 0.0085 -77.5194 -77.5342 -97.6448 0.0035 -0.0019 0.0006 6.7134 6.6986 -13.4120 0.0035 -0.0019 0.0006 0.0069 0.0328 -0.0095 0.0073 -0.0408 -0.2395 -0.0045 0.0127 0.2306 1.1945 -1974.8183 -1973.3725 -690.3434 -10.3024 -0.0164 10.3281 -0.0134 0.0295 -0.0047 -625.7940 -452.5895 -452.3375 0.0172 -0.0418 0.0042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.712584 0.000000 1.712574 2.856662 0.000000 1.712599 2.672469 2.856673 0.000000 1.712586 2.856680 2.672445 2.856824 0.000000 2.821167 1.473661 3.502616 4.105167 3.503516 0.000000 2.821182 3.505468 1.473640 3.500746 4.105133 4.095703 0.000000 2.821230 4.105162 3.504587 1.473631 3.501968 5.493328 4.090744 0.000000 2.821278 3.502719 4.105159 3.504017 1.473624 4.092273 5.493338 4.091318 0.000000 4.081314 2.421423 4.870149 5.015662 4.860130 1.527631 5.216698 6.480092 5.192287 0.000000 4.081327 4.860901 2.421432 4.869420 5.015647 5.193751 1.527631 5.213606 6.480096 6.370791 0.000000 4.081361 5.015636 4.860553 2.421425 4.870097 6.480097 5.189558 1.527632 5.213289 7.219417 6.368475 0.000000 4.081369 4.870295 5.015547 4.860501 2.421414 5.213258 6.479981 5.191104 1.527634 6.369360 7.219283 6.369183 0.000000 3.088041 2.122530 3.181704 4.503759 3.868146 1.109607 3.549918 5.802921 4.743940 2.186654 4.438063 6.880556 5.741817 0.000000 3.078750 2.123602 3.848006 4.501860 3.172150 1.109695 4.729065 5.797585 3.544989 2.186060 5.700359 6.885296 4.458287 1.793263 0.000000 3.078675 3.174324 2.123606 3.844397 4.503136 3.550518 1.109697 4.722568 5.799263 4.463183 2.186061 5.693602 6.887288 2.911439 4.359601 0.000000 3.088199 3.871836 2.122518 3.179733 4.502461 4.749009 1.109620 3.542669 5.801337 5.747821 2.186648 4.432389 6.878402 4.373112 5.443940 1.793252 0.000000 3.088262 4.503209 3.870207 2.122538 3.181152 5.802000 4.743581 1.109619 3.543930 6.879519 5.743643 2.186639 4.434566 6.175890 5.899280 5.438241 4.364845 0.000000 3.078796 4.502556 3.173376 2.123626 3.846444 5.798638 3.543820 1.109706 4.723982 6.886447 4.459059 2.186049 5.696305 5.901366 6.157511 4.351137 2.901126 1.793244 0.000000 3.078908 3.848037 4.501999 3.172785 2.123594 4.725808 5.797370 3.543965 1.109701 5.698793 6.885290 4.458416 2.186053 5.439960 4.353705 6.157549 5.898353 2.901929 4.351865 0.000000 3.088289 3.181972 4.503820 3.868855 2.122543 3.545733 5.803400 4.743270 1.109617 4.436308 6.880784 5.742130 2.186634 4.367259 2.904181 5.902531 6.176049 4.365460 5.438758 1.793250 0.000000 4.961493 3.394800 5.577118 6.046244 5.568688 2.176804 5.902448 7.496184 5.880107 1.106332 6.891425 8.297390 6.896034 2.533521 2.532740 5.097186 6.552327 7.851444 7.856163 6.506806 5.067525 0.000000 4.316454 2.670485 5.420753 5.027313 4.946548 2.173205 5.908435 6.481160 4.975324 1.103360 7.166360 7.091609 6.189290 3.101456 2.531759 5.253852 6.323238 6.807932 7.050510 5.363379 4.094481 1.795678 0.000000 4.323763 2.670023 4.972297 5.029584 5.418569 2.173379 5.018557 6.486582 5.887912 1.103294 6.213663 7.087539 7.167115 2.532855 3.101171 4.136631 5.432484 7.048935 6.829410 6.275161 5.232055 1.795744 1.787561 0.000000 4.961495 5.570252 3.394791 5.575580 6.046217 5.883193 2.176789 5.897520 7.496187 6.899329 1.106331 6.887090 8.297245 5.071338 6.509932 2.532741 2.533454 6.546417 5.090530 7.854667 7.853061 7.392950 7.745021 6.586878 0.000000 4.323826 5.419239 2.669999 4.973058 5.028377 5.888239 2.173386 5.017426 6.485074 7.167830 1.103294 6.213995 7.085333 5.232330 6.274920 3.101178 2.532894 5.429036 4.135364 6.827122 7.048578 7.735952 7.882440 7.084207 1.795752 0.000000 4.316433 4.945845 2.670568 5.420103 5.028532 4.974878 2.173209 5.906688 6.482688 6.188107 1.103360 7.164826 7.093566 4.093791 5.363934 2.531740 3.101459 6.321165 5.251594 7.050954 6.810343 6.552738 7.055507 6.149432 1.795671 1.787561 0.000000 4.961547 6.046222 5.569542 3.394790 5.576701 7.496189 5.877738 2.176802 5.897797 8.297384 6.895832 1.106331 6.888656 7.852635 7.854859 6.502044 5.063517 2.533464 2.532708 5.090333 6.545510 9.366785 8.177389 8.175831 7.386828 6.586156 7.742935 0.000000 4.316440 5.027857 4.946152 2.670522 5.420658 6.482070 4.971610 2.173205 5.906039 7.092700 6.187008 1.103360 7.165218 6.809836 7.050344 5.356827 4.090196 3.101449 2.531750 5.250690 6.319122 8.178623 7.034457 6.794597 6.549666 6.151892 7.054353 1.795674 0.000000 4.323841 5.028965 5.418942 2.670011 4.973019 6.485680 5.885171 2.173377 5.016254 7.086453 7.166119 1.103293 6.213540 7.048991 6.827394 6.269827 5.228373 2.532864 3.101166 4.134040 5.426684 8.174618 6.792460 7.014874 7.732751 7.084448 7.881271 1.795750 1.787559 0.000000 4.961584 5.577292 6.046158 5.569176 3.394783 5.898496 7.496111 5.878867 2.176807 6.889692 8.297278 6.895957 1.106332 6.545916 5.091057 7.857018 7.850405 5.065415 6.504298 2.532705 2.533487 7.388924 6.553749 7.735445 9.366673 8.173553 8.179460 7.387831 7.742652 6.585074 0.000000 4.323814 4.972512 5.029393 5.418886 2.670040 5.015280 6.486725 5.886861 2.173382 6.212420 7.087467 7.166930 1.103293 5.425737 4.132836 6.830799 7.048131 5.230643 6.272855 3.101169 2.532837 6.583773 6.151457 7.083017 8.175932 7.013515 6.795516 7.734499 7.881756 7.084002 1.795747 0.000000 4.316432 5.420817 5.027175 4.946744 2.670469 5.905562 6.480669 4.973980 2.173202 7.165134 7.091292 6.188874 1.103360 6.318062 5.249998 7.050905 6.806141 4.092984 5.360394 2.531767 3.101442 7.742258 7.056465 7.881751 8.176880 6.791186 7.035442 6.552470 7.056035 6.152567 1.795677 1.787560 0.000000 0.4992722 0.4990487 0.3698829 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 172 172 172 172 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36378 LenC2= 6928 LenP2D= 21434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.67D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -905.933387213029 -906.045980372159 -0.112593159130 -906.361471883537 -0.315491511378 -906.368918568173 -0.007446684635 -906.373718325734 -0.004799757561 -906.373725819169 -0.000007493434 -906.373826593471 -0.000100774302 -906.373826942278 -0.000000348808 -906.373827020527 -0.000000078249 -906.373827075262 -0.000000054735 -906.373827084363 -0.000000009101 -906.373827084464 -0.000000000100 -906.373827084491 -0.000000000027 -906.373827084452 0.000000000039 -906.373827084 14 9.033553239210e+02 -4.218717999699e+03 1.365936833341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01575997e-03 3.14939058e-03 -4.97822726e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000003424 -0.000140601 0.000043509 -0.010716984 0.008751743 0.023702803 0.008795179 0.010680751 -0.023742917 0.010718442 -0.008795024 0.023778856 -0.008708126 -0.010682715 -0.023788272 0.020056421 -0.016352583 -0.002176887 -0.016332241 -0.020096560 0.002125625 -0.020096787 0.016433095 -0.002156768 0.016402512 0.020072908 0.002170256 0.000099317 -0.000151551 0.006616812 -0.000032270 -0.000075802 -0.006557391 -0.000086703 0.000111721 0.006663861 0.000137513 0.000025812 -0.006664878 -0.002889684 -0.004608181 -0.007711497 0.003942353 0.003805508 -0.007734449 0.003737236 -0.003945314 0.007754558 -0.004680835 0.002942476 0.007725603 0.002906484 0.004628945 -0.007718611 -0.003957612 -0.003779178 -0.007754649 -0.003812713 0.003965604 0.007754666 0.004618372 -0.002869794 0.007704713 0.005383976 -0.004372226 -0.003079268 0.003469837 0.004515502 0.002627384 -0.003737963 -0.004268865 0.002601448 -0.004439530 -0.005401729 0.003089718 -0.004296945 0.003784145 -0.002662862 0.004521496 -0.003497100 -0.002605849 -0.005381795 0.004394623 -0.003074925 -0.003472334 -0.004492757 0.002594414 0.003722292 0.004238355 0.002580445 0.004406053 0.005416357 0.003086426 0.004247458 -0.003706428 -0.002572290 -0.004518993 0.003468862 -0.002619584 0.023788272 0.008507236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -906.391324099217 -906.391381463249 -0.000057364032 -906.391380921155 0.000000542095 -906.391399091684 -0.000018170529 -906.391399240902 -0.000000149219 -906.391399290220 -0.000000049317 -906.391399332324 -0.000000042104 -906.391399332488 -0.000000000164 -906.391399332590 -0.000000000102 -906.391399332562 0.000000000028 -906.391399333 10 9.022376978620e+02 -4.154702295730e+03 1.334961514202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.28586 0.29749 0.02170 0.06446 0.07969 0.09055 0.00127 -0.00256 0.00085 -0.00272 -0.01089 0.00950 -0.01019 0.00743 -0.00579 0.00568 0.00585 0.00500 0.00255 0.00295 -0.00072 -0.00382 -0.00012 0.00009 -0.00001 0.00004 0.00005 -0.00007 -0.00001 0.00034 0.00016 -0.00007 0.00031 0.00378 0.00008 -0.00010 0.00123 -0.00058 0.00130 0.00051 -0.00189 -0.00589 -0.00049 0.00488 -0.00379 -0.00561 -0.00948 -0.00205 0.01421 0.01476 0.01513 0.01282 -0.00697 0.01074 0.00315 0.01391 -0.02786 -0.01745 -0.03082 0.02753 0.01471 -0.02656 -0.05400 -0.03175 -0.04937 -0.05640 -0.02170 -0.04939 0.06826 -0.05267 -0.08392 0.07590 -0.02647 0.04801 -0.01293 -0.01697 -0.05424 -0.03923 -0.02468 0.03915 -0.01565 0.01018 0.02351 0.07804 -0.25999 0.31881 0.43551 0.43244 -0.31816 0.27341 0.18494 -0.15821 0.09626 -0.24641 0.27438 0.56742 -0.36832 -0.17321 0.22101 0.24811 0.03898 0.54712 0.90713 -0.79152 -0.87157 0.72481 -0.53916 0.58460 -0.65643 -0.11886 0.42623 -0.14477 0.05147 0.26700 -0.08449 0.15358 -0.03497 -0.05101 0.21055 0.12958 0.15819 -0.23119 0.19317 0.24699 -0.19056 0.05526 -0.11615 0.01072 0.01109 0.23170 0.10430 -0.20634 0.13125 -0.04647 -0.42710 -0.45897 -0.22233 -0.38267 -0.35958 -0.23365 -0.31219 -0.14260 0.17708 0.01051 0.10364 -0.15126 -0.04368 0.27224 -0.22971 0.45741 0.28594 -0.57360 0.62435 -0.74356 0.04436 -0.08613 -0.62725 -0.70684 -0.60395 0.32384 0.67133 -0.84192 -0.94070 0.91322 -0.62824 0.54645 0.12406 -0.60070 -0.00195 0.68195 0.03891 0.41786 -0.12950 -0.34643 -0.23225 0.12139 0.06225 -0.05363 0.15439 -0.17151 -0.06427 -0.12168 -0.15963 -0.08626 0.05383 0.09664 0.03527 -0.07875 0.04983 -0.04730 0.04615 -0.03838 0.07019 -0.07165 -0.06711 -0.06953 -0.00486 -0.00698 0.00321 0.00414 -0.01662 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74947 1.22069 0.89531 1.08496 0.82341 0.06510 1.97458 1.97458 1.97079 0.01049 0.01049 0.01342 0.42613 0.42609 0.36816 0.13288 0.13301 0.15012 1.13227 0.85964 0.92118 0.94741 1.10097 1.16118 1.18498 0.36734 0.42396 0.49148 1.13227 0.85964 0.92117 0.94741 1.16035 1.10178 1.18501 0.42323 0.36808 0.49149 1.13227 0.85964 0.92117 0.94744 1.10134 1.16076 1.18503 0.36770 0.42364 0.49150 1.13227 0.85964 0.92116 0.94742 1.16111 1.10101 1.18503 0.42390 0.36742 0.49151 1.17445 0.81430 0.74684 0.59298 0.79841 0.85154 0.91584 0.08630 0.11856 0.11160 1.17445 0.81430 0.74684 0.59298 0.85068 0.79923 0.91589 0.11813 0.08671 0.11161 1.17445 0.81430 0.74684 0.59300 0.79875 0.85108 0.91596 0.08651 0.11837 0.11160 1.17445 0.81430 0.74684 0.59299 0.85142 0.79843 0.91594 0.11854 0.08633 0.11160 1.17424 0.81435 0.72784 0.67215 0.91238 0.92012 0.87998 0.19785 0.21372 0.14329 1.17424 0.81435 0.72784 0.67215 0.92012 0.91239 0.87997 0.21366 0.19793 0.14327 1.17424 0.81435 0.72784 0.67215 0.91242 0.92015 0.87992 0.19793 0.21373 0.14319 1.17424 0.81435 0.72784 0.67215 0.92016 0.91240 0.87993 0.21376 0.19788 0.14321 0.51613 0.27921 0.51611 0.27959 0.51610 0.27953 0.51614 0.27930 0.51614 0.27928 0.51611 0.27960 0.51611 0.27960 0.51614 0.27927 0.50791 0.29338 0.50881 0.26288 0.50881 0.26253 0.50791 0.29337 0.50881 0.26251 0.50881 0.26289 0.50791 0.29337 0.50881 0.26287 0.50881 0.26251 0.50791 0.29337 0.50881 0.26252 0.50881 0.26287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.570316 -0.590393 -0.590423 -0.590487 -0.590476 -0.210811 -0.210815 -0.210856 -0.210836 -0.655937 -0.655932 -0.655923 -0.655921 0.204659 0.204308 0.204377 0.204563 0.204583 0.204291 0.204296 0.204593 0.198716 0.228313 0.228662 0.198717 0.228679 0.228300 0.198720 0.228318 0.228684 0.198719 0.228673 0.228323 0.00000 -9.11289133e-04 2.34377252e-03 -1.11819862e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0023 0.0060 -0.0003 0.0064 -75.6454 -75.6604 -97.3769 0.0016 -0.0060 0.0023 7.2488 7.2338 -14.4826 0.0016 -0.0060 0.0023 0.0249 -0.0192 0.0314 0.0102 -0.0460 0.8775 0.0021 -0.0019 -0.8613 -4.6569 -1940.5541 -1939.3983 -1024.2403 -12.0041 0.1192 11.9085 -0.0368 0.1477 -0.0215 -607.4126 -496.6151 -496.4094 0.0226 -0.0124 -0.0150 0 -906.3913993 5.224E-9 8.66E-5 5.389322,5.3781635,-10.7674855,0.0011695,-0.0044865,0.0016835 C01 [X(C8H20O4Si1)] -0.0009113 0.0023438 -0.0001118 @ 0.000004944 -0.000006189 0.000004556 -0.000043354 -0.000020836 -0.000181503 -0.000034490 0.000057059 0.000173498 0.000051452 0.000028168 -0.000180511 0.000018839 -0.000046544 0.000177793 -0.000231720 0.000208112 0.000015941 0.000214492 0.000220325 -0.000009242 0.000222309 -0.000210972 0.000010117 -0.000204022 -0.000226995 -0.000010002 0.000081166 -0.000074260 -0.000164282 -0.000075032 -0.000081652 0.000163980 -0.000081138 0.000074232 -0.000164674 0.000074080 0.000081291 0.000164656 0.000010499 -0.000037836 0.000065462 0.000019694 -0.000043600 0.000026825 -0.000043759 -0.000019244 -0.000026476 -0.000037089 -0.000010065 -0.000066997 -0.000009846 0.000037205 0.000067224 -0.000018749 0.000043655 0.000027042 0.000043531 0.000019029 -0.000027103 0.000037372 0.000009825 -0.000066361 -0.000030675 0.000001911 0.000017026 -0.000016718 0.000008454 0.000049740 -0.000036992 -0.000002430 0.000047398 0.000002304 0.000030862 -0.000017248 -0.000002112 0.000037016 -0.000047246 0.000008845 0.000016851 -0.000049886 0.000030742 -0.000002050 0.000017353 0.000016861 -0.000008795 0.000050102 0.000037136 0.000002292 0.000047634 -0.000002121 -0.000030920 -0.000017202 0.000002210 -0.000037115 -0.000047609 -0.000008662 -0.000016785 -0.000050003 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000006517 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H20O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16869999999994 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14401.inp" -scrdir="/scratch/" chk=000006517-Freq.chk nprocshared=8 mem=31GB #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 000006517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 28 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000093 0.026034 0.011189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.828691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.1116690688 178 404 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.712584 0.000000 1.712575 2.856662 0.000000 1.712599 2.672469 2.856673 0.000000 1.712587 2.856679 2.672445 2.856825 0.000000 2.821166 1.473661 3.502616 4.105167 3.503516 0.000000 2.821181 3.505468 1.473640 3.500746 4.105133 4.095703 0.000000 2.821231 4.105162 3.504588 1.473631 3.501969 5.493328 4.090744 0.000000 2.821278 3.502719 4.105159 3.504018 1.473624 4.092273 5.493338 4.091318 0.000000 4.081314 2.421423 4.870149 5.015662 4.860130 1.527631 5.216698 6.480092 5.192286 0.000000 4.081327 4.860900 2.421431 4.869420 5.015647 5.193750 1.527631 5.213607 6.480096 6.370790 0.000000 4.081361 5.015636 4.860554 2.421425 4.870097 6.480097 5.189558 1.527632 5.213289 7.219417 6.368475 0.000000 4.081370 4.870296 5.015548 4.860502 2.421414 5.213259 6.479981 5.191104 1.527634 6.369361 7.219283 6.369183 0.000000 3.088041 2.122530 3.181704 4.503759 3.868146 1.109607 3.549918 5.802922 4.743941 2.186654 4.438062 6.880557 5.741818 0.000000 3.078750 2.123603 3.848007 4.501861 3.172150 1.109696 4.729065 5.797585 3.544990 2.186060 5.700359 6.885297 4.458288 1.793264 0.000000 3.078675 3.174323 2.123606 3.844397 4.503136 3.550517 1.109697 4.722568 5.799263 4.463183 2.186061 5.693603 6.887289 2.911439 4.359601 0.000000 3.088200 3.871836 2.122518 3.179733 4.502461 4.749009 1.109620 3.542669 5.801338 5.747821 2.186648 4.432389 6.878402 4.373113 5.443940 1.793252 0.000000 3.088262 4.503208 3.870207 2.122538 3.181152 5.801999 4.743581 1.109619 3.543929 6.879518 5.743642 2.186638 4.434566 6.175890 5.899281 5.438241 4.364844 0.000000 3.078797 4.502555 3.173376 2.123626 3.846444 5.798638 3.543820 1.109707 4.723983 6.886446 4.459059 2.186049 5.696305 5.901366 6.157512 4.351137 2.901126 1.793244 0.000000 3.078908 3.848037 4.502000 3.172785 2.123595 4.725808 5.797371 3.543965 1.109701 5.698793 6.885290 4.458416 2.186053 5.439961 4.353706 6.157549 5.898354 2.901929 4.351866 0.000000 3.088290 3.181973 4.503821 3.868856 2.122543 3.545734 5.803401 4.743271 1.109618 4.436308 6.880785 5.742131 2.186634 4.367260 2.904182 5.902532 6.176050 4.365461 5.438759 1.793250 0.000000 4.961493 3.394800 5.577118 6.046244 5.568688 2.176804 5.902449 7.496184 5.880106 1.106332 6.891425 8.297390 6.896034 2.533521 2.532740 5.097186 6.552328 7.851444 7.856163 6.506806 5.067525 0.000000 4.316453 2.670485 5.420753 5.027313 4.946548 2.173206 5.908436 6.481160 4.975324 1.103361 7.166360 7.091610 6.189290 3.101456 2.531760 5.253852 6.323239 6.807931 7.050510 5.363379 4.094481 1.795679 0.000000 4.323763 2.670023 4.972297 5.029585 5.418569 2.173379 5.018557 6.486582 5.887912 1.103294 6.213662 7.087540 7.167116 2.532854 3.101171 4.136631 5.432484 7.048935 6.829411 6.275161 5.232056 1.795744 1.787562 0.000000 4.961495 5.570252 3.394791 5.575580 6.046217 5.883193 2.176790 5.897521 7.496187 6.899329 1.106332 6.887090 8.297245 5.071338 6.509933 2.532741 2.533454 6.546418 5.090530 7.854668 7.853062 7.392950 7.745021 6.586879 0.000000 4.323825 5.419238 2.669998 4.973058 5.028376 5.888238 2.173386 5.017426 6.485073 7.167829 1.103294 6.213994 7.085332 5.232329 6.274920 3.101177 2.532893 5.429035 4.135364 6.827122 7.048578 7.735951 7.882440 7.084207 1.795752 0.000000 4.316433 4.945845 2.670567 5.420102 5.028532 4.974877 2.173209 5.906688 6.482687 6.188106 1.103360 7.164826 7.093566 4.093791 5.363933 2.531740 3.101459 6.321165 5.251594 7.050954 6.810344 6.552738 7.055508 6.149432 1.795672 1.787561 0.000000 4.961547 6.046221 5.569542 3.394789 5.576700 7.496188 5.877737 2.176801 5.897797 8.297383 6.895832 1.106330 6.888655 7.852635 7.854859 6.502043 5.063516 2.533463 2.532708 5.090333 6.545510 9.366784 8.177388 8.175830 7.386828 6.586155 7.742934 0.000000 4.316440 5.027857 4.946153 2.670522 5.420658 6.482070 4.971610 2.173205 5.906038 7.092699 6.187008 1.103360 7.165218 6.809836 7.050345 5.356827 4.090196 3.101448 2.531750 5.250690 6.319122 8.178623 7.034456 6.794598 6.549667 6.151892 7.054353 1.795674 0.000000 4.323841 5.028965 5.418942 2.670010 4.973019 6.485680 5.885171 2.173377 5.016254 7.086452 7.166119 1.103293 6.213540 7.048990 6.827394 6.269826 5.228373 2.532863 3.101166 4.134040 5.426684 8.174618 6.792460 7.014874 7.732751 7.084448 7.881270 1.795750 1.787558 0.000000 4.961584 5.577292 6.046158 5.569177 3.394783 5.898496 7.496112 5.878868 2.176808 6.889692 8.297278 6.895958 1.106332 6.545917 5.091058 7.857018 7.850406 5.065416 6.504298 2.532705 2.533487 7.388924 6.553749 7.735445 9.366674 8.173553 8.179460 7.387831 7.742653 6.585074 0.000000 4.323814 4.972512 5.029394 5.418886 2.670040 5.015280 6.486725 5.886861 2.173382 6.212420 7.087467 7.166930 1.103294 5.425738 4.132836 6.830799 7.048131 5.230643 6.272856 3.101169 2.532838 6.583773 6.151457 7.083017 8.175932 7.013514 6.795515 7.734499 7.881756 7.084002 1.795748 0.000000 4.316433 5.420817 5.027175 4.946744 2.670470 5.905562 6.480670 4.973981 2.173203 7.165134 7.091292 6.188875 1.103359 6.318062 5.249999 7.050906 6.806142 4.092985 5.360395 2.531768 3.101442 7.742258 7.056465 7.881751 8.176881 6.791185 7.035441 6.552470 7.056035 6.152567 1.795677 1.787560 0.000000 C8H20O4Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16869999999994 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:33SiOOOOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4992722 0.4990487 0.3698829 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36378 LenC2= 6928 LenP2D= 21434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.67D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -905.966273804292 -906.057713796983 -0.091439992691 -906.375368522612 -0.317654725629 -906.385494937089 -0.010126414477 -906.391447646127 -0.005952709038 -906.391458427528 -0.000010781401 -906.391463668023 -0.000005240495 -906.391587894088 -0.000124226065 -906.391588330709 -0.000000436621 -906.391588304691 0.000000026018 -906.391588399384 -0.000000094694 -906.391588401176 -0.000000001792 -906.391588401829 -0.000000000653 -906.391588401841 -0.000000000011 -906.391588401861 -0.000000000021 -906.391588402 15 9.022372536775e+02 -4.154701370007e+03 1.334960858859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890386. IVT= 116460 IEndB= 116460 NGot= 4160749568 MDV= 4033726763 LenX= 4033726763 LenY= 4033694638 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783544. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.90D-15 1.00D-09 XBig12= 1.00D+02 3.24D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.90D-15 1.00D-09 XBig12= 1.57D+01 1.13D+00. 99 vectors produced by pass 2 Test12= 6.90D-15 1.00D-09 XBig12= 2.71D-02 3.23D-02. 99 vectors produced by pass 3 Test12= 6.90D-15 1.00D-09 XBig12= 4.74D-06 3.34D-04. 47 vectors produced by pass 4 Test12= 6.90D-15 1.00D-09 XBig12= 1.42D-10 1.77D-06. 4 vectors produced by pass 5 Test12= 6.90D-15 1.00D-09 XBig12= 7.08D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.665 0.000 130.646 -0.006 -0.002 110.103 180.237 0.000 180.213 -0.011 -0.002 169.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.400S 2017-04-14T12:12:28.000+02:00 -65.54545 -18.75382 -18.75381 -18.75379 -18.75378 -9.94930 -9.94928 -9.94925 -9.94924 -9.88339 -9.88338 -9.88336 -9.88336 -5.15896 -3.57067 -3.56930 -3.56930 -0.93171 -0.90064 -0.90063 -0.89936 -0.68583 -0.67566 -0.67224 -0.67224 -0.56490 -0.55585 -0.54538 -0.54537 -0.48822 -0.44525 -0.43385 -0.43384 -0.41917 -0.41120 -0.41119 -0.40719 -0.36171 -0.35685 -0.35099 -0.35098 -0.34127 -0.33294 -0.33085 -0.33084 -0.32086 -0.31753 -0.31753 -0.31209 -0.28260 -0.27276 -0.27272 -0.23920 -0.23146 -0.22808 -0.22807 -0.21920 -0.00445 0.04497 0.06881 0.06884 0.07411 0.09649 0.09651 0.09996 0.11431 0.11670 0.11673 0.13666 0.14235 0.14241 0.14483 0.15842 0.16996 0.16998 0.17023 0.17741 0.17985 0.18163 0.18259 0.18260 0.18324 0.19214 0.19281 0.19284 0.19569 0.20395 0.20401 0.21057 0.25924 0.26836 0.27052 0.27056 0.27230 0.27337 0.28566 0.28567 0.29993 0.30014 0.30653 0.31280 0.31287 0.32158 0.33007 0.33014 0.39091 0.39095 0.39893 0.40632 0.41777 0.45011 0.47741 0.47744 0.47759 0.50102 0.53308 0.53317 0.65216 0.72629 0.76499 0.79440 0.79448 0.83302 0.83495 0.84423 0.84425 0.85378 0.88194 0.88604 0.88611 0.93243 0.94118 0.94121 0.95662 1.00502 1.00508 1.01079 1.04655 1.07181 1.07183 1.07858 1.08087 1.08124 1.09017 1.09034 1.09047 1.09227 1.10481 1.10493 1.11757 1.12296 1.21168 1.21184 1.25644 1.27730 1.27737 1.31541 1.56793 1.62502 1.62521 1.77349 4.97202 5.02856 5.02885 5.59736 22.47480 22.50039 22.50218 22.50221 22.62219 22.62432 22.62434 22.63168 41.49209 41.49216 41.49519 41.57993 142.94996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.568183 -0.589979 -0.590008 -0.590074 -0.590060 -0.210835 -0.210838 -0.210881 -0.210862 -0.655924 -0.655918 -0.655909 -0.655908 0.204716 0.204382 0.204450 0.204618 0.204639 0.204364 0.204370 0.204649 0.198716 0.228311 0.228665 0.198717 0.228682 0.228297 0.198720 0.228315 0.228687 0.198719 0.228675 0.228321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O O O O C C C C C C C C 1.568183 -0.589979 -0.590008 -0.590074 -0.590060 0.198263 0.198230 0.198121 0.198158 -0.000232 -0.000222 -0.000187 -0.000193 0.00000 7.14496088e-04 2.40844433e-03 1.09519712e-04 1.30665245e+02 4.03327998e-04 1.30646015e+02 -6.23455198e-03 -1.77075290e-03 1.10102803e+02 -21.2269 -0.0019 -0.0006 0.0011 12.4192 12.4383 16.6364 24.0958 35.4035 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 -21.1994 24.0958 35.2665 35.3217 51.8357 55.2254 58.5211 64.8326 64.9021 74.2091 126.8168 126.9007 219.1695 248.3018 248.3378 252.2781 259.8727 274.7688 276.5691 279.8418 279.8528 283.8166 386.4705 449.3194 449.4040 582.7312 715.8193 715.8479 731.6261 806.8814 807.5117 807.5293 807.6396 928.9958 949.5511 949.5741 949.5899 1052.9274 1052.9595 1065.5410 1081.9333 1102.3403 1102.3424 1103.5962 1104.9897 1135.0416 1135.1328 1137.3333 1137.3372 1264.9611 1268.4050 1268.4183 1268.6050 1364.0261 1364.0395 1367.0278 1368.2172 1392.8807 1392.8842 1393.0581 1393.8865 1456.3443 1456.6694 1456.6724 1456.7327 1474.9313 1476.2477 1476.2508 1477.9114 1488.1935 1490.5415 1490.5580 1495.2311 2953.5160 2953.5207 2954.4813 2954.9016 2991.0012 2991.0264 2991.0284 2991.4499 3005.8812 3007.9772 3007.9901 3009.0516 3087.9893 3087.9905 3088.1680 3088.1708 3105.1153 3105.5135 3105.5178 3105.6611 4.1090 3.3857 3.2942 3.2938 3.3608 1.7214 1.9611 1.7674 1.7674 3.7666 4.7641 4.7643 1.8825 1.2512 1.2508 1.1144 5.6824 1.9793 4.9381 2.8735 2.8711 3.0195 3.3673 5.5077 5.5099 4.7947 5.1353 5.1350 5.5757 1.0910 1.0895 1.0895 1.0880 2.4057 2.8845 2.7752 2.7033 4.3710 4.3731 5.3965 4.8939 2.1884 2.1884 2.1114 2.1937 1.4600 1.4618 1.4677 1.4678 1.1256 1.1232 1.1232 1.1267 1.2433 1.2433 1.2502 1.2327 1.2614 1.2614 1.2647 1.2647 1.0410 1.0409 1.0409 1.0406 1.0557 1.0499 1.0499 1.0458 1.0743 1.0796 1.0796 1.0829 1.0557 1.0557 1.0561 1.0556 1.0365 1.0365 1.0365 1.0365 1.1070 1.1075 1.1075 1.1078 1.0982 1.0982 1.0982 1.0982 1.1015 1.1015 1.1015 1.1014 0.0011 0.0012 0.0024 0.0024 0.0053 0.0031 0.0040 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