Gaussian 09 GINC-KIMIK2025 CBGUSER 000080007 EM64L-G09RevD.01 12-Jun-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 188.21329999999995 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SiOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26683.inp" -scrdir="/scratch/" chk=000080007.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 000080007 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 28 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 15 24 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 25 26 1.6587 1.8636 1.8618 1.486 0.9719 1.3948 1.3949 1.3956 1.3957 1.3949 1.0876 1.3949 1.0878 1.3949 1.0875 1.395 1.0875 1.3948 1.0861 1.3949 1.0861 1.3948 1.0861 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 1 1 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 1 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 3 4 15 4 15 15 24 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 25 25 12 26 26 109.0006 109.177 110.7014 104.3652 111.5854 111.7911 118.2849 119.9535 120.0439 120.0026 120.0144 120.1054 119.8802 119.9982 121.4763 118.5255 120.0609 121.4257 118.5134 119.9927 121.6809 118.3261 120.0621 121.6354 118.3023 120.0052 120.0174 119.9774 120.0055 120.0198 119.9746 120.0087 120.0194 119.9719 119.9999 120.021 119.979 119.9926 120.0009 120.0065 119.9913 120.0069 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 15 2 2 4 4 15 15 2 2 3 3 15 15 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 24 24 24 5 7 5 7 5 7 6 8 6 8 6 8 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 172.5592 59.1328 -64.3433 152.5441 -27.4692 -90.9161 89.0705 29.9764 -150.0369 -152.8234 27.1679 90.7594 -89.2493 -29.9961 149.9952 179.9726 0.0231 -0.0141 -179.9635 -179.98 -0.1827 0.0066 179.804 179.9815 -0.0492 -0.0098 179.9594 -179.9809 0.1981 0.0104 -179.8106 0.0082 -179.9741 179.9591 -0.0232 0.0043 179.9903 -179.9658 0.0202 0.0068 179.9407 -179.7973 0.1366 -0.0055 -179.9464 179.8214 -0.1194 0.0053 -179.9837 179.9875 -0.0015 0.0006 179.9818 -179.9855 -0.0042 -0.0127 179.9763 -179.9467 0.0423 0.0 -179.9812 179.9409 -0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5881 LenP2D= 19484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.01044 0.01764 0.01789 0.02057 0.02134 0.02150 0.02153 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02171 0.02185 0.02208 0.02249 0.02792 0.05970 0.06934 0.07866 0.09342 0.14120 0.15895 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16023 0.16080 0.16177 0.17064 0.17584 0.21658 0.21999 0.22002 0.22007 0.22072 0.22373 0.23409 0.23604 0.24064 0.25064 0.35077 0.35089 0.35105 0.35116 0.35265 0.35267 0.35268 0.35270 0.35275 0.35390 0.39112 0.42174 0.42227 0.42420 0.42531 0.46062 0.46247 0.46459 0.46478 0.46479 0.46587 0.46674 0.51266 0.53551 RFO step: Lambda=-1.43464688D-07. 1 2 0.00125887 0.00000089 0.00000065 0.00000022 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 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 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 3.29002 3.57929 3.59286 2.86468 1.85511 2.68594 2.68460 2.68672 2.68967 2.67129 2.07486 2.67280 2.07515 2.67187 2.07046 2.66957 2.07338 2.67348 2.07122 2.67191 2.07112 2.67243 2.07139 2.67464 2.07109 2.07163 2.07137 1.78687 1.96966 1.91744 1.96841 1.97254 1.85152 2.12564 2.11453 2.09602 2.07260 2.10103 2.11611 2.06588 2.10691 2.09756 2.07867 2.11152 2.09095 2.08069 2.10492 2.07523 2.10301 2.10918 2.08991 2.08406 2.09446 2.09248 2.09624 2.09289 2.09446 2.09584 2.09673 2.09109 2.09536 2.09537 2.09280 2.09501 2.09074 2.09540 2.09704 2.09152 2.09601 2.09566 3.05013 0.92930 -1.13295 -3.00403 0.14644 -0.88235 2.26812 1.21773 -1.91498 -1.92485 1.19711 2.34378 -0.81746 0.17559 -2.98564 -3.12910 0.02247 0.00372 -3.12788 3.13184 -0.01830 -0.00108 3.13197 3.12201 -0.02575 -0.00050 3.13493 -3.11975 0.03044 0.00258 -3.13041 -0.00218 -3.14060 3.12953 -0.00889 -0.00264 3.13815 -3.13811 0.00268 -0.00310 3.13954 -3.13601 0.00663 -0.00152 -3.13955 3.13151 -0.00652 -0.00205 -3.14107 3.13636 -0.00266 0.00372 -3.14127 -3.13706 0.00113 0.00467 -3.13949 -3.13798 0.00105 -0.00167 -3.13986 3.13635 -0.00184 -0.00003 0.00001 0.00005 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00007 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00023 0.00023 -0.00018 -0.00013 -0.00020 -0.00016 -0.00020 -0.00015 -0.00025 -0.00034 -0.00022 -0.00030 -0.00023 -0.00032 -0.00001 -0.00002 -0.00006 -0.00006 0.00002 0.00001 0.00006 0.00005 0.00002 0.00004 0.00010 0.00013 -0.00002 -0.00001 -0.00010 -0.00010 0.00003 -0.00003 0.00004 -0.00003 -0.00007 -0.00002 -0.00009 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00006 0.00003 0.00006 0.00003 -0.00001 -0.00005 0.00005 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00014 0.00010 0.00008 0.00003 -0.00001 0.00002 0.00002 -0.00006 0.00006 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00028 0.00001 -0.00015 0.00014 -0.00019 0.00033 -0.00005 0.00003 0.00001 0.00015 -0.00013 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00256 0.00263 0.00269 0.00087 0.00086 0.00109 0.00109 0.00082 0.00082 -0.00140 -0.00121 -0.00141 -0.00122 -0.00135 -0.00116 0.00021 -0.00010 0.00021 -0.00010 -0.00022 -0.00010 -0.00022 -0.00010 0.00023 0.00028 0.00005 0.00009 -0.00025 -0.00049 -0.00006 -0.00031 -0.00015 -0.00018 0.00015 0.00012 0.00012 -0.00002 0.00007 -0.00007 0.00017 0.00006 0.00005 -0.00006 -0.00009 -0.00005 0.00015 0.00019 0.00010 0.00006 0.00013 0.00009 -0.00027 -0.00013 -0.00013 0.00001 -0.00011 -0.00007 0.00000 0.00004 0.00026 0.00012 0.00022 0.00008 -0.00016 0.00011 0.00012 0.00004 -0.00001 0.00002 0.00004 -0.00006 0.00006 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00008 0.00026 0.00004 -0.00013 0.00015 -0.00021 0.00033 -0.00005 0.00003 0.00002 0.00019 -0.00016 -0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00279 0.00286 0.00293 0.00069 0.00073 0.00088 0.00093 0.00062 0.00067 -0.00165 -0.00154 -0.00163 -0.00153 -0.00159 -0.00148 0.00020 -0.00011 0.00015 -0.00016 -0.00020 -0.00009 -0.00016 -0.00004 0.00025 0.00032 0.00015 0.00022 -0.00026 -0.00051 -0.00016 -0.00040 -0.00012 -0.00021 0.00019 0.00009 0.00005 -0.00004 -0.00002 -0.00011 0.00013 0.00005 0.00001 -0.00007 -0.00003 -0.00002 0.00021 0.00022 0.00009 0.00002 0.00018 0.00011 -0.00024 -0.00009 -0.00015 0.00001 -0.00009 -0.00002 -0.00001 0.00006 0.00023 0.00007 0.00023 0.00007 3.28986 3.57940 3.59297 2.86472 1.85511 2.68596 2.68463 2.68666 2.68973 2.67131 2.07486 2.67282 2.07516 2.67186 2.07046 2.66955 2.07339 2.67347 2.07122 2.67188 2.07113 2.67243 2.07140 2.67468 2.07109 2.07164 2.07138 1.78679 1.96992 1.91748 1.96828 1.97268 1.85131 2.12597 2.11448 2.09605 2.07262 2.10122 2.11595 2.06585 2.10690 2.09754 2.07871 2.11155 2.09092 2.08069 2.10489 2.07528 2.10299 2.10919 2.08992 2.08404 2.09445 2.09253 2.09620 2.09288 2.09444 2.09586 2.09674 2.09109 2.09536 2.09537 2.09282 2.09499 2.09077 2.09536 2.09705 2.09151 2.09602 2.09565 3.05291 0.93216 -1.13002 -3.00335 0.14717 -0.88147 2.26905 1.21836 -1.91431 -1.92649 1.19556 2.34214 -0.81899 0.17401 -2.98712 -3.12891 0.02236 0.00388 -3.12804 3.13164 -0.01838 -0.00124 3.13192 3.12225 -0.02543 -0.00036 3.13515 -3.12002 0.02993 0.00242 -3.13081 -0.00230 -3.14081 3.12972 -0.00879 -0.00259 3.13811 -3.13813 0.00257 -0.00297 3.13960 -3.13600 0.00657 -0.00155 -3.13957 3.13172 -0.00630 -0.00196 -3.14106 3.13655 -0.00255 0.00348 -3.14136 -3.13722 0.00113 0.00458 -3.13951 -3.13799 0.00110 -0.00144 -3.13979 3.13658 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.004957 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.804135e-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 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 15 24 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 25 26 1.741 1.8941 1.9013 1.5159 0.9817 1.4213 1.4206 1.4218 1.4233 1.4136 1.098 1.4144 1.0981 1.4139 1.0956 1.4127 1.0972 1.4147 1.096 1.4139 1.096 1.4142 1.0961 1.4154 1.096 1.0963 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 1 1 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 1 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 3 4 15 4 15 15 24 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 25 25 12 26 26 102.38 112.8531 109.8612 112.7816 113.0181 106.0843 121.7901 121.1539 120.0932 118.751 120.3801 121.2442 118.3664 120.7171 120.1815 119.099 120.9813 119.8028 119.2149 120.6028 118.9019 120.4935 120.8472 119.7429 119.408 120.004 119.89 120.1058 119.9135 120.0037 120.0828 120.1338 119.8106 120.0555 120.0561 119.9086 120.0351 119.7906 120.0576 120.1516 119.835 120.0925 120.0722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 15 2 2 4 4 15 15 2 2 3 3 15 15 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 24 24 24 5 7 5 7 5 7 6 8 6 8 6 8 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 174.7594 53.2448 -64.9133 -172.1185 8.3903 -50.555 129.9539 69.771 -109.7202 -110.2855 68.5891 134.2884 -46.8369 10.0607 -171.0646 -179.2845 1.2877 0.2134 -179.2145 179.4413 -1.0483 -0.062 179.4484 178.8777 -1.4751 -0.0289 179.6183 -178.7487 1.744 0.148 -179.3593 -0.125 -179.9431 179.3089 -0.5091 -0.1513 179.8027 -179.8005 0.1535 -0.1778 179.8826 -179.6804 0.38 -0.087 -179.8828 179.422 -0.3738 -0.1172 -179.9702 179.7005 -0.1526 0.2134 -179.9815 -179.7405 0.0645 0.2676 -179.8795 -179.7929 0.06 -0.0957 -179.9008 179.6999 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.21329999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SiOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.658673 0.000000 1.863558 2.869982 0.000000 1.861779 2.871622 2.942900 0.000000 2.830861 4.110158 1.394760 3.730232 0.000000 2.830824 4.113734 3.729798 1.395646 4.066201 0.000000 2.832226 3.190508 1.394897 3.712658 2.415945 4.710588 0.000000 2.832090 3.193416 3.715561 1.395651 4.714214 2.415874 4.025901 0.000000 4.135666 5.243450 2.415875 4.928608 1.394877 5.237711 2.789663 5.748394 0.000000 4.135611 5.247390 4.928730 2.417382 5.238990 1.394850 5.744940 2.789654 6.269900 0.000000 4.136587 4.558488 2.415928 4.915368 2.789617 5.752354 1.394879 5.198957 2.415787 6.698486 0.000000 4.136599 4.561918 4.918083 2.417502 5.756583 2.789739 5.198422 1.394968 6.702505 2.415952 6.229801 0.000000 4.653304 5.425661 2.789746 5.423545 2.416026 5.975946 2.416019 5.953753 1.394838 6.929892 1.394777 6.910863 0.000000 4.653322 5.429598 5.425107 2.791544 5.979175 2.416094 5.951694 2.416083 6.932397 1.394937 6.908805 1.394886 7.351800 0.000000 1.486034 2.588846 2.778261 2.780040 3.182466 3.187137 3.990241 3.992614 4.554271 4.558865 5.151175 5.154384 5.380103 5.384189 0.000000 2.973598 4.451887 2.170835 3.783696 1.087645 3.801473 3.411343 4.978679 2.139547 5.004189 3.877002 5.948065 3.391508 5.958811 2.846345 0.000000 2.973800 4.455358 3.781967 2.171201 3.799205 1.087755 4.974332 3.411434 5.000419 2.139482 5.942563 3.877230 5.953555 3.391601 2.851607 3.260904 0.000000 2.979527 2.796031 2.172999 3.754636 3.412535 4.959647 1.087546 3.744430 3.876869 5.916758 2.137297 4.942824 3.389977 5.909824 4.302565 4.328935 5.396472 0.000000 2.979655 2.798015 3.758993 2.173159 4.964339 3.412517 3.746939 1.087484 5.921875 3.876792 4.946179 2.137066 5.914315 3.389847 4.303963 5.401072 4.329144 3.191204 0.000000 4.985106 6.200540 3.400240 5.709004 2.154326 5.803970 3.875779 6.618827 1.086115 6.780668 3.399907 7.490125 2.153866 7.562206 5.179810 2.457671 5.414503 4.962953 6.889542 0.000000 4.985055 6.204560 5.708422 3.401588 5.804443 2.154312 6.614669 3.875749 6.779556 1.086096 7.485004 3.400038 7.558413 2.153910 5.184685 5.417800 2.457527 6.883965 4.962856 7.143701 0.000000 4.986504 5.148502 3.400329 5.688493 3.875726 6.613814 2.154344 5.753983 3.399874 7.473824 1.086109 6.724943 2.153747 7.523342 6.093874 4.963086 6.902980 2.454339 5.348281 4.296577 8.302072 0.000000 4.986454 5.151532 5.691775 3.401702 6.618841 3.875835 5.754371 2.154431 7.479090 3.400076 6.726253 1.086097 7.526872 2.153910 6.096627 6.909001 4.963302 5.345568 2.454023 8.308532 4.296768 7.071502 0.000000 2.285545 0.971944 3.776110 3.120532 4.970610 4.298944 4.131262 3.299414 6.161548 5.325216 5.506833 4.556745 6.385507 5.431450 2.937384 5.197066 4.693323 3.654571 2.906831 7.093170 6.274713 6.060318 5.086043 0.000000 5.739428 6.473197 3.875870 6.457823 3.400275 6.957536 3.400299 6.934055 2.154122 7.840246 2.154128 7.819510 1.086124 8.236490 6.435807 4.284289 6.919813 4.282253 6.877858 2.480600 8.419709 2.480538 8.384808 7.436958 0.000000 5.739338 6.477109 6.459309 3.877559 6.960985 3.400270 6.931866 3.400257 7.843050 2.154186 7.817324 2.154085 8.236582 1.086015 6.439894 6.925431 4.284294 6.873080 4.281976 8.424003 2.480690 8.380956 2.480626 6.434369 9.067300 0.000000 1.0485906 0.3814504 0.3493036 -9.90280 -9.90252 -9.90115 -9.89968 -9.89911 -9.89791 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.46233 -18.75395 -9.90404 -9.90366 -9.90296 -9.90280 -9.90252 -9.90115 -9.89968 -9.89911 -9.89791 -9.89747 -9.89054 -9.88940 -5.08728 -3.49974 -3.49638 -3.49585 -0.92081 -0.78341 -0.77911 -0.68306 -0.68069 -0.67651 -0.67276 -0.55796 -0.54880 -0.54328 -0.53689 -0.50581 -0.46986 -0.46123 -0.41962 -0.40510 -0.39993 -0.39841 -0.39018 -0.37771 -0.37258 -0.35505 -0.35316 -0.33142 -0.32642 -0.30500 -0.30099 -0.29864 -0.29058 -0.26080 -0.24684 -0.23168 -0.23055 -0.22525 -0.21776 -0.04929 -0.03937 -0.03067 -0.02883 0.01822 0.06141 0.06674 0.09038 0.10175 0.11439 0.12226 0.12760 0.13335 0.13789 0.14173 0.14812 0.15047 0.16142 0.17259 0.17927 0.18333 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0.06171 -0.00786 0.00915 -0.04777 0.07926 0.00087 0.00767 -0.07584 -0.00974 0.12377 -0.00120 -0.10267 -0.05859 0.02148 0.01749 -0.05963 0.02499 0.03245 0.04059 0.16102 -0.04414 0.06636 0.03777 0.07264 0.06561 -0.05014 -0.02394 -0.03938 -0.01134 0.00126 -0.00305 -0.01403 0.00014 -0.00026 -0.00105 0.00090 -0.00009 0.01636 0.02567 -0.00158 0.02621 0.02689 -0.00084 0.02766 -0.03964 0.02761 -0.00620 0.00502 -0.03264 -0.02008 -0.00825 0.04460 -0.02393 0.00535 -0.07682 -0.00897 -0.13591 0.02617 -0.00321 -0.03902 0.07408 -0.01012 -0.02626 0.00086 0.00544 -0.06450 -0.02678 -0.04717 -0.01178 0.01687 0.02723 -0.01993 -0.09889 0.05596 -0.04756 -0.04800 0.00738 0.02870 -0.06740 -0.00294 -0.00343 0.01994 0.01574 0.04247 0.00114 0.03996 0.00045 0.01008 -0.02067 -0.01736 -0.01036 0.06245 0.00804 -0.09714 -0.02544 0.06440 0.01376 0.00447 -0.10485 -0.08447 -0.07099 0.01645 0.01634 0.03550 -0.00386 -0.06275 -0.02391 -0.00069 -0.00991 0.06622 -0.05295 -0.05653 -0.12215 0.11114 -0.02160 0.05974 -0.10077 0.00827 -0.01637 -0.07872 0.13798 0.34033 -0.89113 0.41796 -0.05496 0.21229 -0.82919 -0.24402 0.02619 0.04458 0.59087 -0.44763 0.07314 0.00285 -0.00066 -0.00118 0.01708 0.01573 -0.01220 0.01110 0.00223 -0.00462 -0.00782 0.00269 -0.00089 -0.00023 -0.00001 0.00842 -0.00854 -0.00135 0.00312 0.00002 -0.00008 0.00027 0.00282 0.00028 0.00143 0.00168 -0.00024 -0.00033 -0.00010 -0.00030 -0.00012 -0.00077 -0.00053 0.00002 -0.00021 0.00063 -0.00030 0.00067 -0.00373 0.00393 -0.00678 0.00083 -0.00111 0.00586 -0.00408 0.00049 -0.00060 0.00626 0.01099 0.06697 0.00226 -0.05203 -0.01990 -0.00212 0.00201 -0.05743 0.02181 0.02705 0.03775 0.13852 -0.04069 0.06239 0.03690 0.07305 0.06661 -0.05189 -0.02779 -0.03814 -0.00857 0.00154 -0.00300 -0.01613 0.01267 -0.00128 0.00656 -0.00065 0.00970 0.22146 0.22250 0.00954 0.38058 0.38971 0.26465 0.41025 -0.45187 0.29535 -0.09506 -0.04717 -0.61893 0.10658 -0.05412 0.05883 -0.29317 0.06105 -0.44244 -0.07837 -1.00709 0.46571 -0.43836 0.08528 0.50395 -0.08014 -0.29860 -0.12368 -0.09005 0.02516 0.70130 -0.12563 0.14452 0.19016 0.21707 -0.25832 -2.79364 1.10333 -0.63696 -0.50654 -0.25017 0.00750 -0.69030 -0.00048 -0.02031 0.33022 0.02991 0.17638 -0.24068 -0.06620 0.02984 -0.11530 -0.57174 -0.20287 -0.27951 0.60985 0.18232 -2.49749 -0.98380 0.44159 -1.97732 -1.11563 -1.20205 -0.84843 -0.82988 -0.00088 0.26731 0.35902 -0.01289 -0.27801 -0.31736 0.35097 -0.39514 0.32442 0.26695 0.22088 0.48350 -0.78795 0.17523 -0.06375 -0.41915 -0.49777 0.00541 0.74626 -0.78090 -0.73519 2.35204 -1.18983 0.18131 -0.64112 3.10957 0.84044 -0.07494 -0.18692 -1.81382 1.32329 -0.33746 -0.03571 -0.01222 0.00221 -0.00823 -0.08765 0.04118 -0.11374 -0.02129 0.04336 0.07204 0.02495 -0.01600 -0.01569 0.00149 -0.01678 0.01886 0.00882 -0.00346 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74953 1.22057 0.89607 1.08404 0.82456 0.39173 1.97773 1.97231 1.97731 0.00850 0.01238 0.00807 0.48085 0.38276 0.49269 0.13473 0.08551 0.27355 1.13214 0.85981 0.91590 0.95485 1.14225 1.10847 1.26001 0.44332 0.38472 0.56742 1.17432 0.81404 0.73401 0.58684 0.88554 0.86824 0.88776 0.10508 0.09034 -0.01458 1.17432 0.81402 0.73170 0.59538 0.88868 0.86619 0.88449 0.11718 0.11092 -0.02038 1.17437 0.81404 0.75461 0.51907 0.86127 0.86384 0.90280 0.09930 0.09609 0.22538 1.17437 0.81403 0.75393 0.52565 0.86097 0.86287 0.90293 0.09275 0.09521 0.22743 1.17437 0.81401 0.75559 0.52762 0.86089 0.87562 0.88977 0.07808 0.20336 0.10166 1.17437 0.81402 0.75421 0.52287 0.86234 0.87526 0.88984 0.08257 0.23305 0.09319 1.17438 0.81409 0.75583 0.50569 0.86434 0.87086 0.88910 0.10803 0.19508 0.06035 1.17438 0.81409 0.75622 0.50583 0.86462 0.87063 0.88827 0.10623 0.19604 0.06001 1.17438 0.81409 0.75594 0.50671 0.86473 0.85844 0.90065 0.10214 0.07576 0.18056 1.17439 0.81409 0.75589 0.50775 0.86433 0.85891 0.90001 0.10281 0.07324 0.18194 1.17439 0.81412 0.75694 0.51895 0.87427 0.86242 0.88578 0.18436 0.11270 0.05413 1.17439 0.81412 0.75692 0.51983 0.87487 0.86226 0.88535 0.18318 0.11281 0.05514 0.50422 0.58192 0.52252 0.24482 0.52232 0.24366 0.51964 0.22834 0.52071 0.22607 0.52105 0.24731 0.52099 0.24646 0.52095 0.24696 0.52096 0.24611 0.48135 0.14469 0.52076 0.24578 0.52064 0.24454 1.4152 0.5944 0.1363 1.5410 -83.2282 -85.7257 -83.2619 -5.3973 1.2222 3.7329 0.8437 -1.6538 0.8100 -5.3973 1.2222 3.7329 -1.1939 20.5023 -32.2382 19.7402 39.7333 -35.5064 0.3145 6.8040 2.3083 -4.6061 -3112.8899 -812.4257 -627.1036 3.2710 -0.5630 -64.9305 10.2205 -0.4683 44.9050 -611.6011 -586.4316 -229.5294 18.7895 15.6291 -1.8485 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 0 188.21329999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SiOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741003 0.000000 1.894078 2.834183 0.000000 1.901258 3.035944 3.160881 0.000000 2.897104 4.181506 1.421338 3.629078 0.000000 2.893143 4.038470 4.335047 1.421751 4.623950 0.000000 2.881678 3.024114 1.420628 4.303926 2.445581 5.569950 0.000000 2.906513 3.690928 3.605510 1.423311 3.948124 2.443368 4.555975 0.000000 4.218817 5.283589 2.463939 4.972081 1.413583 5.996791 2.826890 5.081054 0.000000 4.221160 5.254962 5.514589 2.468224 5.643917 1.414386 6.744546 2.826327 6.935547 0.000000 4.207599 4.423120 2.462188 5.483205 2.824236 6.752857 1.413890 5.564860 2.447337 7.856839 0.000000 4.228012 4.989326 4.958855 2.466460 5.103069 2.823409 5.931240 1.412677 6.158918 2.448184 6.859207 0.000000 4.741042 5.383034 2.847062 5.762266 2.449452 6.936397 2.450836 5.791574 1.414743 7.942920 1.414187 6.962705 0.000000 4.752397 5.649317 5.773109 2.851362 5.848761 2.448311 6.898192 2.449844 7.008215 1.413914 7.904183 1.415360 7.956122 0.000000 1.515925 2.668791 2.851496 2.740407 3.554549 3.057965 3.853487 4.057701 4.866859 4.467221 5.089789 5.202292 5.508795 5.369675 0.000000 3.028784 4.594296 2.189721 3.312398 1.097970 4.044652 3.445862 3.732606 2.171028 4.961050 3.922070 4.709239 3.438182 5.248382 3.452159 0.000000 3.008797 4.169813 4.575646 2.186136 4.893282 1.098122 5.817634 3.442784 6.291698 2.173136 7.034863 3.921470 7.238758 3.438214 2.613513 4.294527 0.000000 2.978526 2.474558 2.173282 4.508598 3.435152 5.770368 1.095640 4.794676 3.922486 6.973624 2.184418 6.186671 3.446444 7.150884 3.959577 4.348352 5.984602 0.000000 3.029700 3.549377 3.253485 2.186121 3.685308 3.441245 3.939319 1.097188 4.632143 3.923440 4.834281 2.172931 5.136205 3.439945 4.415544 3.752357 4.355718 4.174260 0.000000 5.075016 6.282792 3.454253 5.602098 2.178008 6.490391 3.922924 5.659864 1.096042 7.304201 3.441843 6.575832 2.181371 7.344456 5.602676 2.493777 6.787004 5.018504 5.293524 0.000000 5.072663 6.109757 6.436862 3.458269 6.513452 2.179909 7.703930 3.922308 7.810250 1.095989 8.827402 3.442483 8.877209 2.180333 5.057795 5.746021 2.498440 7.927914 5.019414 8.115961 0.000000 5.058915 4.963463 3.452375 6.394573 3.920362 7.698491 2.177504 6.418794 3.441678 8.808238 1.096132 7.711053 2.180406 8.814962 5.944427 5.018189 7.979474 2.514806 5.606710 4.349342 9.795840 0.000000 5.083672 5.701545 5.576968 3.456582 5.666186 3.919376 6.406934 2.177335 6.552914 3.441915 7.201042 1.095974 7.270427 2.181111 6.182065 5.356744 5.017436 6.668464 2.497910 6.921951 4.349167 7.985963 0.000000 2.407395 0.981684 3.780417 3.315952 5.085579 4.092306 3.993812 3.992216 6.236918 5.221723 5.382628 5.140288 6.362344 5.666429 3.067701 5.395655 4.171148 3.361063 3.995436 7.215967 5.996214 5.868281 5.871004 0.000000 5.837290 6.431610 3.943323 6.816564 3.443043 7.982905 3.444675 6.765911 2.181035 8.944102 2.181544 7.874244 1.096262 8.897500 6.574368 4.341487 8.296775 4.353942 6.065353 2.513602 9.875122 2.513815 8.097133 7.408591 0.000000 5.848499 6.705902 6.828093 3.947484 6.827549 3.442460 7.942202 3.443101 7.925227 2.180548 8.902465 2.181633 8.898620 1.096123 6.431154 6.183635 4.342716 8.203777 4.343738 8.180921 2.512871 9.806789 2.513185 6.675009 9.800484 0.000000 1.1828166 0.3407939 0.3018284 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5815 LenP2D= 19098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.09D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -828.012365297767 -828.079243001249 -0.066877703481 -828.287919496731 -0.208676495482 -828.302987475208 -0.015067978477 -828.311310051208 -0.008322576000 -828.312130933697 -0.000820882490 -828.312193649179 -0.000062715482 -828.312195458301 -0.000001809122 -828.312144720418 0.000050737883 -828.312144891261 -0.000000170843 -828.312144994022 -0.000000102761 -828.312145157572 -0.000000163551 -828.312145165467 -0.000000007895 -828.312145165627 -0.000000000160 -828.312145165699 -0.000000000072 -828.312145165705 -0.000000000005 -828.312145166 16 8.254805806918e+02 -3.749817067758e+03 1.192930372276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56763572e-01 2.33857329e-01 5.36131531e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 14 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005023440 0.034285330 0.007305068 -0.003807989 -0.033971136 -0.013554241 0.007911886 -0.016075840 0.011440616 -0.005652817 -0.009773801 0.013267643 -0.002225729 0.007714057 0.007754429 0.003211476 0.007831388 0.006488061 -0.001535925 -0.006097969 -0.012014097 0.002407911 -0.006263444 -0.010319930 -0.004573272 0.010736692 0.005253518 0.004682376 0.010729701 0.005676795 -0.004171157 -0.002565856 -0.010483326 0.004432596 -0.002702102 -0.010603343 -0.010256620 0.005958685 -0.004818377 0.010108375 0.005913305 -0.004920573 0.000902022 0.003232256 0.009308128 0.003210607 0.000302733 0.006392935 -0.003410341 0.000341271 0.006265924 0.003735272 -0.005982347 0.000280360 -0.004539155 -0.005706753 -0.000868007 -0.002829277 0.005329814 0.003336394 0.002933510 0.005414012 0.003262073 -0.002673025 -0.002060062 -0.005960970 0.002703101 -0.001960737 -0.006076624 0.004455807 -0.011144046 -0.001396215 -0.005617063 0.003253097 -0.002473070 0.005620873 0.003261753 -0.002543169 0.034285330 0.008477036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.327199299622 -828.328742792260 -0.001543492638 -828.328747847068 -0.000005054808 -828.328748411958 -0.000000564890 -828.328770040881 -0.000021628923 -828.328770164346 -0.000000123464 -828.328770158020 0.000000006326 -828.328770245997 -0.000000087977 -828.328770250907 -0.000000004910 -828.328770251064 -0.000000000158 -828.328770251081 -0.000000000017 -828.328770251087 -0.000000000005 -828.328770251 12 8.244706325789e+02 -3.703859999819e+03 1.170539855620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.473785 -18.750157 -9.914412 -9.914147 -9.912320 -9.912155 -9.911594 -9.906577 -9.906038 -9.904748 -9.903628 -9.903067 -9.900683 -9.897960 -5.094048 -3.506429 -3.503633 -3.503109 -0.896327 -0.777061 -0.768867 -0.679474 -0.678660 -0.670005 -0.668754 -0.554090 -0.547731 -0.540517 -0.534897 -0.497594 -0.465922 -0.451564 -0.417308 -0.404548 -0.402353 -0.393944 -0.385279 -0.377269 -0.367777 -0.354240 -0.345149 -0.330291 -0.321214 -0.304839 -0.298514 -0.296601 -0.283147 -0.260121 -0.242321 -0.232520 -0.230898 -0.222744 -0.222461 -0.057798 -0.045159 -0.043982 -0.034018 0.021518 0.060838 0.062562 0.081389 0.089651 0.106304 0.112218 0.122620 0.127772 0.132725 0.134497 0.140174 0.144329 0.155820 0.161513 0.171178 0.177503 0.208389 0.215560 0.218754 0.236542 0.255282 0.262585 0.265291 0.271038 0.279102 0.283462 0.285966 0.286840 0.314222 0.324639 0.333136 0.340346 0.343111 0.357287 0.364075 0.365225 0.371658 0.380077 0.385795 0.393660 0.395857 0.400121 0.406552 0.417426 0.421315 0.426480 0.430558 0.439030 0.444504 0.449714 0.460838 0.482488 0.496059 0.505593 0.525455 0.542629 0.587921 0.599662 0.611021 0.615611 0.622980 0.642922 0.649902 0.661262 0.676203 0.701851 0.726023 0.742298 0.755570 0.770492 0.802498 0.845292 0.891256 0.899778 0.905611 0.923087 0.926251 0.940532 0.966559 0.968419 0.986950 1.016762 1.026562 1.048608 1.065203 1.117269 1.139803 1.156422 1.174732 1.236692 1.296592 1.304413 1.337751 1.453810 1.497102 1.533034 4.928702 4.977020 5.094921 5.599681 22.315197 22.335948 22.536724 22.543624 22.553309 22.555293 22.640835 22.652662 22.672045 22.680863 22.770246 22.779741 41.464157 142.935799 92.155433 29.119760 15.956168 15.955495 15.955859 15.955351 15.955929 15.955522 15.956132 15.956036 15.955465 15.955913 15.955331 15.955410 13.057864 12.092510 12.097851 12.095110 2.693528 1.485422 1.487598 1.602913 1.606970 1.611373 1.626137 1.536153 1.452648 1.459718 1.500620 1.478405 1.060143 1.231547 1.495164 1.332537 1.350119 1.341010 1.437060 1.197083 1.205954 1.295401 1.235825 0.975434 1.049541 1.366889 1.468430 1.409605 1.752214 1.798293 1.784978 1.208911 1.304920 1.149648 1.155993 1.387275 1.349711 1.361094 1.386235 1.536065 1.294681 1.337551 1.468520 1.545129 1.371928 1.662012 1.314057 1.224725 1.370933 1.161902 1.233720 1.187450 1.354226 1.381806 1.481863 1.343474 0.966881 1.012122 0.914103 1.092728 1.259439 1.291284 1.386282 1.361825 1.316583 1.298363 1.344425 1.311293 1.354042 1.528970 1.588672 1.606875 1.547142 1.671534 1.762497 1.715221 1.664667 1.839259 1.552661 1.716772 1.469803 1.533374 1.726075 1.840171 2.244683 2.057255 2.193974 2.246561 2.350038 2.357538 1.669830 1.775143 1.910641 1.896304 1.736536 2.021269 2.257375 2.145393 2.250175 2.889017 2.996735 2.182687 2.171579 2.184153 2.172894 2.541280 2.851055 2.745789 2.461115 2.539254 2.465411 2.545931 3.284324 2.942231 2.869635 2.946746 2.940428 2.967829 2.851707 2.867562 2.885776 3.028827 3.065074 2.701685 2.789187 2.612004 2.558657 2.541537 2.588324 2.638711 2.728872 2.728230 2.771115 3.054600 2.981503 4.440773 9.798273 9.783444 9.713286 21.921115 57.407300 57.408190 57.407327 57.406805 57.406977 57.406434 57.392264 57.393576 57.395229 57.396030 57.380733 57.380759 105.853813 369.856238 8.244706325789D+02 PT1987.700S 2017-06-12T03:06:49.000+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 Si O C C C C C C C C C C C C H H H H H H H H H H H H 1.027112 -0.768888 -0.131598 -0.162498 -0.310764 -0.310148 -0.280975 -0.301725 -0.237768 -0.236321 -0.233391 -0.233341 -0.238053 -0.238880 -0.086142 0.232664 0.234021 0.252017 0.253219 0.231638 0.232548 0.232095 0.232930 0.373961 0.233463 0.234826 0.00000 -9.91215 -9.91159 -9.90658 -9.90604 -9.90475 -9.90363 -9.90307 -9.90068 -9.89796 -5.09405 -3.50643 -3.50363 -3.50311 -0.89633 -0.77706 -0.76887 -0.67947 -0.67866 -0.67001 -0.66875 -0.55409 -0.54773 -0.54052 -0.53490 -0.49759 -0.46592 -0.45156 -0.41731 -0.40455 -0.40235 -0.39394 -0.38528 -0.37727 -0.36778 -0.35424 -0.34515 -0.33029 -0.32121 -0.30484 -0.29851 -0.29660 -0.28315 -0.26012 -0.24232 -0.23252 -0.23090 -0.22274 -0.22246 -0.05780 -0.04516 -0.04398 -0.03402 0.02152 0.06084 0.06256 0.08139 0.08965 0.10630 0.11222 0.12262 0.12777 0.13273 0.13450 0.14017 0.14433 0.15582 0.16151 0.17118 0.17750 0.20839 0.21556 0.21875 0.23654 0.25528 0.26259 0.26529 0.27104 0.27910 0.28346 0.28597 0.28684 0.31422 0.32464 0.33314 0.34035 0.34311 0.35729 0.36407 0.36522 0.37166 0.38008 0.38580 0.39366 0.39586 0.40012 0.40655 0.41743 0.42131 0.42648 0.43056 0.43903 0.44450 0.44971 0.46084 0.48249 0.49606 0.50559 0.52545 0.54263 0.58792 0.59966 0.61102 0.61561 0.62298 0.64292 0.64990 0.66126 0.67620 0.70185 0.72602 0.74230 0.75557 0.77049 0.80250 0.84529 0.89126 0.89978 0.90561 0.92309 0.92625 0.94053 0.96656 0.96842 0.98695 1.01676 1.02656 1.04861 1.06520 1.11727 1.13980 1.15642 1.17473 1.23669 1.29659 1.30441 1.33775 1.45381 1.49710 1.53303 4.92870 4.97702 5.09492 5.59968 22.31520 22.33595 22.53672 22.54362 22.55331 22.55529 22.64084 22.65266 22.67204 22.68086 22.77025 22.77974 41.46416 142.93580 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.47378 -18.75016 -9.91441 -9.91415 -9.91232 -9.91215 -9.91159 -9.90658 -9.90604 -9.90475 -9.90363 -9.90307 -9.90068 -9.89796 -5.09405 -3.50643 -3.50363 -3.50311 -0.89633 -0.77706 -0.76887 -0.67947 -0.67866 -0.67001 -0.66875 -0.55409 -0.54773 -0.54052 -0.53490 -0.49759 -0.46592 -0.45156 -0.41731 -0.40455 -0.40235 -0.39394 -0.38528 -0.37727 -0.36778 -0.35424 -0.34515 -0.33029 -0.32121 -0.30484 -0.29851 -0.29660 -0.28315 -0.26012 -0.24232 -0.23252 -0.23090 -0.22274 -0.22246 -0.05780 -0.04516 -0.04398 -0.03402 0.02152 0.06084 0.06256 0.08139 0.08965 0.10630 0.11222 0.12262 0.12777 0.13273 0.13450 0.14017 0.14433 0.15582 0.16151 0.17118 0.17750 0.20839 0.21556 0.21875 0.23654 0.25528 0.26259 0.26529 0.27104 0.27910 0.28346 0.28597 0.28684 0.31422 0.32464 0.33314 0.34035 0.34311 0.35729 0.36407 0.36522 0.37166 0.38008 0.38580 0.39366 0.39586 0.40012 0.40655 0.41743 0.42131 0.42648 0.43056 0.43903 0.44450 0.44971 0.46084 0.48249 0.49606 0.50559 0.52545 0.54263 0.58792 0.59966 0.61102 0.61561 0.62298 0.64292 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1.08532 -1.81581 0.28473 0.15900 -0.49162 -0.17091 0.06880 0.09179 0.19883 0.28762 0.36451 -0.12449 -0.19834 0.08802 0.27660 -0.31480 0.13844 -0.01707 -0.40347 0.26462 0.87185 0.09216 0.88711 -0.61347 -0.14754 0.24465 -0.69473 2.37278 -0.79668 0.31702 0.28331 3.01620 -1.28925 -0.15641 -0.48588 -2.04193 0.85960 0.54075 -0.02240 -0.04548 0.01010 -0.02302 -0.07015 0.06414 -0.12634 -0.01951 -0.00639 0.04864 0.04148 0.00905 -0.01093 0.00817 -0.03111 0.01471 0.00626 -0.00466 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74954 1.22057 0.89611 1.08480 0.82370 0.37062 1.97681 1.96997 1.97679 0.00894 0.01326 0.00858 0.47342 0.36400 0.48017 0.13906 0.09108 0.27957 1.13223 0.85978 0.92076 0.95001 1.14472 1.06685 1.26100 0.47352 0.38231 0.57238 1.17439 0.81409 0.73124 0.63668 0.89997 0.90833 0.79565 0.12578 -0.04417 0.19635 1.17440 0.81408 0.72957 0.63673 0.90471 0.79074 0.90270 0.10737 0.22724 -0.12122 1.17442 0.81406 0.75455 0.54104 0.88999 0.91966 0.78878 0.10391 0.07545 0.22397 1.17443 0.81405 0.75506 0.54858 0.87937 0.77838 0.93727 0.04000 0.19387 0.21026 1.17443 0.81405 0.75604 0.55239 0.86962 0.95499 0.77220 -0.00135 0.23101 0.16540 1.17443 0.81402 0.75600 0.54976 0.89641 0.77531 0.92341 0.09958 0.18651 0.10428 1.17442 0.81414 0.75534 0.52118 0.87816 0.93421 0.78956 0.03196 0.14980 0.18219 1.17442 0.81414 0.75541 0.52147 0.89379 0.78718 0.92110 0.12207 0.20151 0.03556 1.17442 0.81413 0.75504 0.52321 0.89010 0.91817 0.79345 0.11903 0.01179 0.22372 1.17442 0.81413 0.75558 0.52506 0.88161 0.78511 0.93483 0.02138 0.19715 0.14106 1.17444 0.81416 0.75678 0.53512 0.89500 0.91436 0.78780 0.15154 -0.00740 0.20985 1.17444 0.81415 0.75738 0.53693 0.89927 0.78409 0.91249 0.14494 0.22236 -0.01627 0.49464 0.59045 0.51691 0.25002 0.51624 0.24665 0.51239 0.20737 0.51573 0.23970 0.51612 0.25704 0.51586 0.25499 0.51599 0.25708 0.51571 0.25416 0.47766 0.15054 0.51608 0.25618 0.51577 0.25349 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 Si O C C C C C C C C C C C C H H H H H H H H H H H H 1.072988 -0.763560 -0.238322 -0.166314 -0.285818 -0.331281 -0.288787 -0.279701 -0.230958 -0.226657 -0.223068 -0.230338 -0.231638 -0.229777 -0.085092 0.233070 0.237112 0.280244 0.244566 0.226839 0.229148 0.226931 0.230130 0.371797 0.227740 0.230744 0.00000 6.42199471e-01 2.77439810e-01 -2.28313274e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6323 0.7052 -0.0580 1.7791 -79.2205 -85.6011 -86.8001 -1.6719 4.9812 -1.3444 4.6534 -1.7272 -2.9262 -1.6719 4.9812 -1.3444 3.8308 8.5179 -25.6589 1.5274 28.8564 -26.6539 18.0799 7.8284 -3.7968 -8.1774 -3461.3433 -753.2596 -549.9414 -23.9474 -24.7336 -207.3442 60.3786 -151.7378 76.9880 -708.3283 -678.3340 -233.7872 18.8438 -31.2572 -25.7443 0 -828.3287703 4.232E-9 3.438E-5 3.4596688,-1.2840975,-2.1755713,-1.2430115,3.7034287,-0.9995434 C01 [X(C12H12O1Si1)] 0.6421995 0.2774398 -0.0228313 @ -0.000085854 -0.000070919 0.000028891 0.000076459 0.000090643 -0.000163241 0.000001429 0.000045989 0.000047017 0.000009358 0.000015904 -0.000030352 0.000036079 0.000007965 -0.000028176 -0.000018482 0.000002358 -0.000019481 0.000016712 -0.000008311 0.000029499 0.000002186 0.000014572 0.000019605 -0.000022309 0.000011107 -0.000013834 0.000016283 -0.000009938 -0.000010171 -0.000005269 -0.000017943 0.000010276 -0.000004311 -0.000003112 -0.000007835 0.000007447 0.000013585 0.000001521 0.000007148 0.000006314 0.000014146 0.000023736 -0.000020165 0.000004991 -0.000003064 -0.000005005 0.000016980 0.000003374 0.000001154 0.000008089 -0.000028235 -0.000009014 -0.000032680 0.000009171 -0.000019115 -0.000012609 -0.000007227 0.000000683 0.000003299 0.000001327 -0.000006741 0.000010586 -0.000003876 0.000001153 -0.000005166 0.000004869 0.000003354 0.000000082 -0.000036612 -0.000056284 0.000129520 -0.000000311 0.000008694 -0.000000402 -0.000000026 0.000003072 -0.000000554 188.21329999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SiOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000080007 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.21329999999995 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SiOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24169.inp" -scrdir="/scratch/" chk=000080007-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 000080007 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 28 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000168 0.000049 0.097682 0.033771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.306956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.5207666913 172 396 172 53 53 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 26 26 26 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 0 188.21329999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SiOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741003 0.000000 1.894078 2.834183 0.000000 1.901258 3.035943 3.160881 0.000000 2.897104 4.181506 1.421338 3.629078 0.000000 2.893142 4.038469 4.335047 1.421751 4.623950 0.000000 2.881678 3.024115 1.420627 4.303926 2.445581 5.569950 0.000000 2.906513 3.690928 3.605511 1.423311 3.948124 2.443368 4.555975 0.000000 4.218817 5.283589 2.463939 4.972080 1.413583 5.996791 2.826889 5.081054 0.000000 4.221160 5.254961 5.514590 2.468224 5.643917 1.414386 6.744546 2.826327 6.935548 0.000000 4.207599 4.423120 2.462187 5.483204 2.824236 6.752857 1.413890 5.564860 2.447336 7.856839 0.000000 4.228012 4.989326 4.958855 2.466460 5.103069 2.823409 5.931240 1.412677 6.158918 2.448185 6.859207 0.000000 4.741042 5.383034 2.847061 5.762266 2.449452 6.936397 2.450836 5.791573 1.414743 7.942919 1.414187 6.962704 0.000000 4.752398 5.649317 5.773110 2.851362 5.848761 2.448311 6.898192 2.449843 7.008215 1.413914 7.904183 1.415360 7.956121 0.000000 1.515925 2.668791 2.851496 2.740407 3.554548 3.057964 3.853487 4.057701 4.866859 4.467221 5.089788 5.202292 5.508795 5.369675 0.000000 3.028784 4.594296 2.189722 3.312398 1.097970 4.044652 3.445862 3.732606 2.171028 4.961050 3.922069 4.709239 3.438181 5.248382 3.452158 0.000000 3.008797 4.169812 4.575646 2.186135 4.893282 1.098122 5.817634 3.442783 6.291698 2.173136 7.034863 3.921470 7.238757 3.438214 2.613513 4.294527 0.000000 2.978526 2.474559 2.173281 4.508598 3.435151 5.770368 1.095639 4.794677 3.922485 6.973624 2.184417 6.186672 3.446444 7.150884 3.959577 4.348352 5.984602 0.000000 3.029701 3.549377 3.253485 2.186121 3.685308 3.441244 3.939319 1.097188 4.632143 3.923440 4.834281 2.172931 5.136205 3.439945 4.415544 3.752358 4.355718 4.174261 0.000000 5.075016 6.282792 3.454253 5.602097 2.178008 6.490391 3.922923 5.659864 1.096042 7.304201 3.441842 6.575832 2.181371 7.344456 5.602675 2.493777 6.787004 5.018503 5.293524 0.000000 5.072664 6.109757 6.436863 3.458270 6.513453 2.179910 7.703930 3.922308 7.810251 1.095989 8.827403 3.442483 8.877209 2.180333 5.057796 5.746021 2.498441 7.927914 5.019414 8.115961 0.000000 5.058915 4.963463 3.452375 6.394572 3.920362 7.698491 2.177504 6.418794 3.441677 8.808238 1.096133 7.711053 2.180406 8.814962 5.944427 5.018189 7.979473 2.514806 5.606710 4.349341 9.795841 0.000000 5.083672 5.701545 5.576968 3.456582 5.666185 3.919376 6.406934 2.177335 6.552914 3.441916 7.201041 1.095974 7.270426 2.181111 6.182064 5.356744 5.017436 6.668464 2.497910 6.921950 4.349167 7.985962 0.000000 2.407394 0.981683 3.780417 3.315952 5.085578 4.092306 3.993812 3.992216 6.236917 5.221723 5.382628 5.140288 6.362344 5.666429 3.067701 5.395655 4.171148 3.361063 3.995436 7.215966 5.996214 5.868281 5.871003 0.000000 5.837290 6.431611 3.943323 6.816563 3.443043 7.982904 3.444676 6.765911 2.181035 8.944101 2.181544 7.874243 1.096262 8.897499 6.574367 4.341486 8.296774 4.353942 6.065353 2.513601 9.875122 2.513815 8.097132 7.408591 0.000000 5.848500 6.705902 6.828093 3.947485 6.827550 3.442461 7.942202 3.443101 7.925228 2.180549 8.902465 2.181633 8.898620 1.096123 6.431154 6.183636 4.342716 8.203777 4.343738 8.180921 2.512872 9.806789 2.513186 6.675009 9.800484 0.000000 C12H12OSi 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 0 188.21329999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SiOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1828166 0.3407940 0.3018284 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= 6328 NPrTT= 31704 LenC2= 5815 LenP2D= 19098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.09D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -828.052237573300 -828.089879019531 -0.037641446231 -828.291098975796 -0.201219956265 -828.317092636050 -0.025993660255 -828.327650642154 -0.010558006104 -828.328837383482 -0.001186741328 -828.328930479265 -0.000093095783 -828.328932700538 -0.000002221273 -828.328934368167 -0.000001667629 -828.328739530964 0.000194837203 -828.328739947178 -0.000000416215 -828.328739893207 0.000000053971 -828.328740003448 -0.000000110241 -828.328740007422 -0.000000003974 -828.328740007856 -0.000000000433 -828.328740007907 -0.000000000051 -828.328740007897 0.000000000010 -828.328740008 17 8.244707878573e+02 -3.703860193114e+03 1.170539898558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 3.31D+02 8.25D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 4.85D+01 1.36D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 3.20D-01 5.41D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 5.38D-05 7.40D-04. 55 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 2.65D-08 2.19D-05. 9 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 4.33D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 9.86D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.931 -4.191 131.482 -19.589 -2.822 114.452 327.153 -14.944 251.696 -58.261 -4.291 229.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182.100S 2017-06-12T03:11:51.000+02:00 -65.47378 -18.75016 -9.91441 -9.91415 -9.91232 -9.91216 -9.91160 -9.90657 -9.90604 -9.90474 -9.90362 -9.90307 -9.90068 -9.89796 -5.09405 -3.50643 -3.50363 -3.50311 -0.89633 -0.77706 -0.76886 -0.67947 -0.67866 -0.67001 -0.66875 -0.55409 -0.54773 -0.54052 -0.53490 -0.49759 -0.46592 -0.45156 -0.41731 -0.40455 -0.40235 -0.39394 -0.38528 -0.37727 -0.36778 -0.35424 -0.34515 -0.33029 -0.32121 -0.30484 -0.29851 -0.29660 -0.28315 -0.26012 -0.24232 -0.23252 -0.23090 -0.22274 -0.22246 -0.05780 -0.04516 -0.04398 -0.03402 0.02151 0.06081 0.06254 0.08139 0.08965 0.10631 0.11222 0.12262 0.12776 0.13273 0.13449 0.14018 0.14433 0.15579 0.16151 0.17118 0.17750 0.20838 0.21554 0.21874 0.23655 0.25528 0.26256 0.26530 0.27102 0.27911 0.28348 0.28598 0.28685 0.31421 0.32466 0.33312 0.34032 0.34312 0.35728 0.36408 0.36522 0.37165 0.38008 0.38579 0.39367 0.39583 0.40009 0.40656 0.41747 0.42131 0.42649 0.43058 0.43903 0.44452 0.44971 0.46083 0.48250 0.49607 0.50560 0.52546 0.54262 0.58792 0.59968 0.61105 0.61560 0.62297 0.64292 0.64985 0.66120 0.67619 0.70185 0.72603 0.74229 0.75554 0.77053 0.80252 0.84531 0.89125 0.89978 0.90562 0.92308 0.92624 0.94053 0.96656 0.96843 0.98695 1.01673 1.02653 1.04859 1.06522 1.11726 1.13982 1.15641 1.17474 1.23669 1.29660 1.30440 1.33777 1.45381 1.49708 1.53304 4.92869 4.97702 5.09492 5.59969 22.31520 22.33595 22.53673 22.54362 22.55331 22.55529 22.64084 22.65267 22.67204 22.68086 22.77025 22.77974 41.46416 142.93580 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 Si O C C C C C C C C C C C C H H H H H H H H H H H H 1.072824 -0.763547 -0.238176 -0.166224 -0.285652 -0.331266 -0.289082 -0.279790 -0.230940 -0.226634 -0.223021 -0.230361 -0.231677 -0.229815 -0.085031 0.233026 0.237118 0.280347 0.244548 0.226847 0.229141 0.226902 0.230143 0.371790 0.227757 0.230773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O C C C C C C C C C C C C 0.987794 -0.391757 -0.238176 -0.166224 -0.052626 -0.094148 -0.008735 -0.035242 -0.004094 0.002507 0.003881 -0.000218 -0.003920 0.000959 0.00000 6.58158473e-01 -2.38031303e-01 -1.26412043e-02 1.95930642e+02 -4.19076706e+00 1.31481834e+02 -1.95885032e+01 -2.82169015e+00 1.14452063e+02 -12.4095 -8.7105 -6.6999 -0.0016 -0.0015 0.0006 13.8140 20.3592 43.1963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4190 20.3079 43.1772 103.9841 137.9938 160.3812 199.8556 235.3836 257.0717 312.7861 384.2735 392.0063 392.9016 433.3769 472.7030 493.4555 614.1715 614.5724 669.0349 688.0083 703.8382 706.5475 709.4907 735.4669 748.8382 769.0432 821.6464 861.0110 864.7821 894.2076 927.7395 934.1441 980.5922 986.0120 987.2043 987.4685 1001.2503 1004.0768 1022.6540 1024.3470 1074.4719 1075.4518 1103.3404 1111.8350 1172.7269 1174.1548 1193.7501 1195.6041 1309.0585 1311.9131 1367.5122 1369.0931 1419.0907 1420.2934 1469.5044 1470.4212 1577.3243 1579.0951 1597.4085 1600.5344 2078.3189 3109.1024 3109.3829 3118.0882 3122.2552 3130.3621 3136.0150 3143.7219 3149.0576 3160.6660 3160.9972 3705.0679 3.8229 4.0180 5.2829 4.4785 4.8085 4.2883 1.9928 3.2552 2.1132 6.2329 5.0881 2.7728 2.8243 6.1374 3.6560 4.0553 6.4530 6.4515 6.0298 4.0119 2.0148 2.0221 2.1573 1.5206 1.7101 1.4374 1.1823 1.2468 1.2472 1.5243 1.3659 1.3637 1.4072 1.4717 6.0486 4.8628 1.3184 1.3193 2.9264 2.7518 1.6807 1.6894 2.8003 2.9876 1.0566 1.0569 1.1258 1.1250 1.4029 1.3739 5.5443 6.0427 2.1212 2.1307 2.0489 2.0595 5.5332 5.6798 5.8243 5.8279 1.0411 1.0875 1.0876 1.0867 1.0864 1.0907 1.0917 1.0957 1.0956 1.1014 1.1014 1.0673 0.0003 0.0010 0.0058 0.0285 0.0539 0.0650 0.0469 0.1063 0.0823 0.3593 0.4427 0.2510 0.2569 0.6792 0.4813 0.5818 1.4341 1.4357 1.5902 1.1189 0.5881 0.5948 0.6398 0.4846 0.5650 0.5009 0.4703 0.5446 0.5495 0.7181 0.6926 0.7011 0.7973 0.8430 3.4731 2.7937 0.7787 0.7836 1.8032 1.7012 1.1432 1.1512 2.0085 2.1760 0.8561 0.8585 0.9452 0.9475 1.4164 1.3932 6.1088 6.6734 2.5168 2.5324 2.6068 2.6236 8.1108 8.3444 8.7564 8.7962 2.6494 6.1937 6.1955 6.2247 6.2401 6.2972 6.3256 6.3802 6.4012 6.4828 6.4839 8.6326 0.0143 0.2972 0.0337 0.3301 1.3922 7.3904 58.7905 19.2436 95.5108 2.2647 14.4348 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