Gaussian 09 GINC-KIMIK2019 CBGUSER 000076004 EM64L-G09RevD.01 9-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 136.1372 0 1 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3,4)(6,7,8)/CRV:1.3,5.3/rA:21SiOOOC3CCCC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10961.inp" -scrdir="/scratch/" chk=000076004.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 000076004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1.6783 1.6784 1.6779 1.8364 1.4209 1.4208 1.4208 1.3369 1.0851 1.0955 1.0942 1.0954 1.0955 1.0944 1.0953 1.0944 1.0957 1.0953 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 9 2 2 2 11 11 12 3 3 3 14 14 15 4 4 4 17 17 18 5 5 20 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 5 4 5 5 6 7 8 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 107.936 109.1937 110.3124 109.1906 110.2309 109.9375 119.72 119.7115 119.4948 125.2639 115.5415 119.1947 111.2367 108.0749 111.2007 108.0005 110.1865 108.0074 111.4062 108.02 111.2012 107.9371 110.2234 107.9059 108.014 111.4008 111.2333 107.9139 107.8863 110.2426 120.1268 122.3769 117.4963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 6 6 6 7 7 7 8 8 8 9 10 9 10 9 10 11 12 13 14 15 16 17 18 19 20 21 20 21 59.5075 -59.0811 179.9972 60.5351 179.1258 -60.0057 -61.1464 -178.9491 60.0035 -179.9984 0.0014 -60.8953 119.1045 59.5252 -120.475 -61.7079 179.8951 61.5106 -59.1987 -177.5828 64.1899 177.242 58.893 -64.5398 -179.9946 0.0 0.0056 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3300 LenP2D= 11150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.02D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.01240 0.01416 0.01519 0.01626 0.02152 0.02924 0.03095 0.03299 0.03303 0.07546 0.09588 0.09975 0.10007 0.10074 0.10542 0.10556 0.10563 0.11275 0.12535 0.14021 0.15976 0.15996 0.16000 0.16000 0.16000 0.16000 0.16006 0.16008 0.16047 0.16191 0.16862 0.18387 0.19185 0.23717 0.24109 0.24945 0.25003 0.34170 0.34183 0.34190 0.34193 0.34206 0.34274 0.34310 0.34323 0.34906 0.35354 0.35392 0.35854 0.38629 0.38639 0.39517 0.42220 0.42336 0.43849 0.59258 RFO step: Lambda=-1.35532071D-07. 1 2 3 0.00215071 0.00000310 0.00000000 0.00000265 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.25289 3.24753 3.24679 3.55100 2.76039 2.75715 2.75682 2.57194 2.07717 2.09264 2.08281 2.09239 2.09422 2.08262 2.09535 2.08262 2.09426 2.09538 2.07529 2.07500 1.95379 1.95725 1.80029 1.75581 2.00291 2.00107 2.19879 2.18843 2.19016 2.16321 2.03962 2.08035 1.94328 1.86538 1.94039 1.90922 1.89661 1.90851 1.94723 1.85947 1.95021 1.90325 1.89914 1.90343 1.85958 1.94742 1.95018 1.90323 1.90347 1.89886 2.12575 2.13141 2.02603 0.97978 -0.97871 -3.14090 1.21391 -2.98776 -0.83026 -1.21090 2.99328 0.83450 3.13345 -0.00780 -1.01993 2.12200 1.00041 -2.14085 -1.00296 -3.08704 1.11457 -1.17785 3.02992 0.95263 -3.03639 1.17123 -0.95900 -3.14151 0.00083 -0.00026 -3.14111 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 -0.00004 0.00001 0.00004 -0.00007 -0.00008 -0.00010 0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00006 -0.00013 0.00028 0.00013 0.00013 0.00000 -0.00012 -0.00008 -0.00004 -0.00008 -0.00006 -0.00003 -0.00008 -0.00002 -0.00006 -0.00007 -0.00004 -0.00004 0.00020 0.00017 0.00013 -0.00028 -0.00010 -0.00011 -0.00078 -0.00053 -0.00066 -0.00076 0.00054 0.00023 -0.00012 0.00000 -0.00008 0.00002 0.00015 0.00003 -0.00008 0.00001 -0.00009 0.00000 0.00013 0.00002 0.00001 -0.00008 -0.00008 0.00001 0.00000 0.00013 0.00008 -0.00008 0.00000 -0.00009 0.00003 -0.00001 -0.00170 -0.00157 -0.00195 0.00152 0.00137 0.00174 0.00002 0.00012 0.00030 0.00040 -0.00022 -0.00012 -0.00054 -0.00050 -0.00048 0.00027 0.00030 0.00032 -0.00056 -0.00054 -0.00059 0.00014 0.00002 0.00004 -0.00008 0.00012 0.00001 0.00005 0.00023 0.00008 0.00006 0.00008 -0.00002 0.00007 0.00004 0.00001 0.00004 0.00004 0.00001 0.00007 0.00001 0.00005 0.00005 0.00003 0.00004 0.00011 0.00007 -0.00022 -0.00013 0.00000 0.00019 -0.00014 -0.00017 -0.00024 0.00027 -0.00031 0.00005 0.00005 -0.00015 0.00001 0.00004 0.00001 0.00004 0.00003 -0.00009 0.00021 -0.00007 -0.00002 -0.00008 -0.00011 0.00011 0.00014 -0.00010 -0.00005 0.00000 0.00005 -0.00006 0.00000 -0.00003 0.00001 -0.00012 -0.00061 -0.00055 -0.00040 0.00025 0.00016 0.00015 0.00024 0.00026 0.00023 0.00024 0.00020 0.00021 -0.00012 -0.00010 -0.00006 -0.00214 -0.00202 -0.00199 0.00131 0.00143 0.00125 0.00017 -0.00031 0.00016 -0.00032 0.00007 0.00001 0.00011 0.00010 0.00035 0.00019 0.00022 -0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00031 0.00025 -0.00009 -0.00041 -0.00010 0.00008 -0.00092 -0.00070 -0.00090 -0.00049 0.00022 0.00027 -0.00007 -0.00015 -0.00007 0.00006 0.00017 0.00006 -0.00005 -0.00008 0.00013 -0.00007 0.00011 -0.00005 -0.00010 0.00004 0.00006 -0.00008 -0.00005 0.00013 0.00013 -0.00013 0.00000 -0.00012 0.00004 -0.00013 -0.00231 -0.00212 -0.00235 0.00178 0.00154 0.00189 0.00027 0.00037 0.00053 0.00064 -0.00002 0.00009 -0.00066 -0.00060 -0.00055 -0.00187 -0.00171 -0.00167 0.00075 0.00089 0.00066 0.00031 -0.00029 0.00020 -0.00040 3.25297 3.24754 3.24690 3.55110 2.76075 2.75733 2.75704 2.57193 2.07712 2.09260 2.08278 2.09235 2.09419 2.08261 2.09534 2.08261 2.09425 2.09535 2.07528 2.07501 1.95410 1.95750 1.80020 1.75540 2.00282 2.00114 2.19788 2.18772 2.18925 2.16271 2.03984 2.08063 1.94321 1.86523 1.94032 1.90928 1.89677 1.90857 1.94718 1.85939 1.95034 1.90319 1.89925 1.90338 1.85948 1.94745 1.95024 1.90315 1.90341 1.89899 2.12588 2.13127 2.02604 0.97966 -0.97867 -3.14103 1.21159 -2.98988 -0.83261 -1.20912 2.99482 0.83639 3.13372 -0.00743 -1.01939 2.12264 1.00039 -2.14076 -1.00361 -3.08764 1.11403 -1.17972 3.02821 0.95096 -3.03564 1.17212 -0.95834 -3.14121 0.00054 -0.00007 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.008147 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.144325e-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 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1.7214 1.7185 1.7181 1.8791 1.4607 1.459 1.4588 1.361 1.0992 1.1074 1.1022 1.1072 1.1082 1.1021 1.1088 1.1021 1.1082 1.1088 1.0982 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 9 2 2 2 11 11 12 3 3 3 14 14 15 4 4 4 17 17 18 5 5 20 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 5 4 5 5 6 7 8 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 111.9439 112.1424 103.149 100.6003 114.7585 114.6526 125.9815 125.3876 125.4868 123.9427 116.8618 119.1955 111.3418 106.8782 111.1764 109.3904 108.6677 109.3495 111.5682 106.5396 111.7388 109.0483 108.8126 109.0586 106.546 111.5787 111.7373 109.0472 109.0606 108.7967 121.7964 122.1206 116.083 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 6 6 6 7 7 7 8 8 8 9 10 9 10 9 10 11 12 13 14 15 16 17 18 19 20 21 20 56.1374 -56.0761 -179.9601 69.5517 -171.1862 -47.5701 -69.3794 171.5024 47.8132 179.5337 -0.447 -58.4376 121.5817 57.3193 -122.6614 -57.4652 -176.8741 63.8602 -67.4859 173.6017 54.5815 -173.9725 67.1065 -54.9467 -179.9954 0.0474 -0.0152 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1372 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3,4)(6,7,8)/CRV:1.3,5.3/rA:21SiOOOC3CCCC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678301 0.000000 1.678379 2.714509 0.000000 1.677922 2.735645 2.735655 0.000000 1.836373 2.885951 2.884587 2.879080 0.000000 2.683337 1.420935 3.237376 3.261134 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74950 1.22062 0.89577 1.08487 0.83010 0.08067 1.97765 1.97511 1.97185 0.00880 0.01044 0.01306 0.47038 0.42547 0.37674 0.13295 0.08110 0.13344 1.13216 0.85972 0.91432 0.93212 1.00143 1.28143 1.20683 0.23285 0.54143 0.48894 1.13215 0.85976 0.91542 0.92622 1.29268 0.99960 1.19941 0.53811 0.22767 0.47062 1.13215 0.85975 0.91588 0.92650 1.29223 1.00112 1.19761 0.53685 0.22808 0.46939 1.17435 0.81416 0.73906 0.63468 0.95455 0.74764 0.95342 0.08327 0.27573 0.19713 1.17429 0.81439 0.74590 0.65581 0.74200 0.96864 0.94938 0.07410 0.19131 0.19620 1.17429 0.81441 0.74579 0.65419 0.96900 0.75365 0.93706 0.18828 0.08436 0.19636 1.17429 0.81441 0.74576 0.65447 0.96570 0.75835 0.93605 0.18368 0.08943 0.19591 1.17448 0.81417 0.76360 0.56761 0.93956 0.70602 0.95724 0.09471 0.23782 0.22463 0.51558 0.23532 0.51818 0.25727 0.51816 0.25056 0.51830 0.25802 0.51918 0.26307 0.51787 0.24505 0.51815 0.26129 0.51780 0.24459 0.51919 0.26334 0.51799 0.26071 0.51787 0.25545 0.51777 0.23704 0.3059 -0.0069 -1.7513 1.7779 -53.6956 -54.4300 -68.9820 -0.0519 -1.0428 0.1256 5.3403 4.6059 -9.9462 -0.0519 -1.0428 0.1256 0.6677 1.7836 -3.8646 -3.8277 -1.2009 -2.3765 7.8220 -1.1191 3.7927 0.9603 -779.7894 -753.7763 -267.2441 -17.0501 4.6363 14.8008 -0.1932 -5.4689 0.8655 -290.8747 -180.2289 -186.2136 -0.2881 0.4512 -1.9997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1372 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3,4)(6,7,8)/CRV:1.3,5.3/rA:21SiOOOC3CCCC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.721357 0.000000 1.718521 2.850847 0.000000 1.718127 2.853850 2.644162 0.000000 1.879111 2.822371 3.031369 3.029254 0.000000 2.837502 1.460736 3.495460 3.499239 4.256023 0.000000 2.825967 3.594460 1.459018 4.065537 3.579525 4.224024 0.000000 2.826713 3.598292 4.066253 1.458848 3.580167 4.227130 5.447104 0.000000 2.870442 4.129699 3.625863 3.615245 1.361013 5.525259 4.072594 4.058927 0.000000 2.570182 2.853462 3.818601 3.823054 1.099193 4.303009 4.183247 4.195389 2.126046 0.000000 3.118472 2.130122 3.187321 3.844709 4.689807 1.107379 3.728432 4.836395 5.875028 4.864434 0.000000 3.712442 2.069642 4.446570 4.484831 4.839140 1.102175 4.980014 5.046919 6.175145 4.643128 1.803195 0.000000 3.160343 2.127973 3.922709 3.242081 4.700692 1.107243 4.909414 3.744699 5.892874 4.855019 1.799222 1.802629 0.000000 3.179319 3.384907 2.132050 4.578251 3.988386 3.813173 1.108212 5.919518 4.728462 4.343569 3.217600 4.393712 4.664072 0.000000 3.698987 4.549362 2.063688 4.652348 4.544997 4.993594 1.102078 6.085496 4.858637 5.232701 4.336552 5.797382 5.587854 1.799975 0.000000 3.091728 3.990613 2.134613 4.447568 3.211378 4.895169 1.108812 5.710834 3.471137 3.776501 4.571331 5.571114 5.621655 1.802806 1.800580 0.000000 3.699490 4.551821 4.652643 2.063622 4.546664 4.994642 6.085418 1.102074 4.846765 5.245212 5.498921 5.864656 4.362677 6.637127 6.575645 6.413664 0.000000 3.177898 3.387084 4.576770 2.132051 3.986625 3.815245 5.917610 1.108237 4.713060 4.354246 4.599116 4.477939 3.202963 6.205359 6.636027 6.244122 1.799981 0.000000 3.095478 3.997368 4.451519 2.134455 3.215474 4.900565 5.713561 1.108826 3.456774 3.794163 5.564379 5.637093 4.578142 6.249156 6.415570 5.764480 1.800611 1.802658 0.000000 3.891646 4.968045 4.658261 4.649472 2.152549 6.408103 4.929692 4.918775 1.098195 2.475970 6.809477 6.951842 6.817521 5.528003 5.712980 4.171370 5.703817 5.514912 4.160098 0.000000 3.059418 4.603320 3.461878 3.444078 2.155751 5.882411 4.012228 3.986493 1.098043 3.118614 6.112877 6.671299 6.145870 4.865204 4.593927 3.489889 4.569064 4.839478 3.460489 1.863359 0.000000 1.2394387 1.2316354 0.8576344 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3277 LenP2D= 10979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.76D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -711.955212584383 -712.012730266932 -0.057517682549 -712.198365191791 -0.185634924859 -712.210046597831 -0.011681406041 -712.214749365366 -0.004702767535 -712.215204521658 -0.000455156292 -712.215222420261 -0.000017898603 -712.215224528883 -0.000002108622 -712.215164680333 0.000059848550 -712.215164840435 -0.000000160102 -712.215164826150 0.000000014285 -712.215164848692 -0.000000022542 -712.215164849990 -0.000000001298 -712.215164850073 -0.000000000083 -712.215164850086 -0.000000000014 -712.215164850 15 7.099664002009e+02 -2.864136327517e+03 8.497633368306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29201179. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20333263e-01 -2.72204336e-03 -6.89033977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016816341 -0.003786290 0.000171805 0.008154265 -0.000241682 -0.023420765 -0.002547687 0.008422008 0.025619602 -0.005581209 -0.007135994 0.025036957 -0.016230276 0.002077277 -0.017126068 -0.021138943 0.002797029 -0.003852954 -0.003109033 -0.018134977 0.002499570 0.002037572 0.018861327 0.002358135 0.013848766 -0.001767391 0.004579983 0.002451271 -0.000453928 -0.011085589 -0.003267548 -0.004285500 0.007120954 -0.003710426 0.000485230 -0.005130465 -0.002155571 0.005157937 0.007034727 -0.004852359 -0.001815282 -0.007987995 -0.001013482 -0.003540685 0.004762724 0.006051121 -0.003661755 -0.006463073 -0.000034483 0.003682035 0.004692751 -0.004105697 0.003150007 -0.007917398 0.006760976 0.001688191 -0.006458330 0.009155857 -0.001287796 -0.002383416 0.002470546 -0.000209762 0.007948845 0.025619602 0.009116594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.230305717593 -712.230355212858 -0.000049495265 -712.230353255212 0.000001957646 -712.230355800818 -0.000002545606 -712.230442475372 -0.000086674554 -712.230442898878 -0.000000423506 -712.230442791010 0.000000107868 -712.230443003740 -0.000000212730 -712.230443005089 -0.000000001348 -712.230443005505 -0.000000000417 -712.230443005584 -0.000000000079 -712.230443005581 0.000000000003 -712.230443006 12 7.091530830795e+02 -2.825185720645e+03 8.309640779514e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29197719. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -65.522383 -18.753011 -18.749426 -18.749424 -9.938739 -9.938646 -9.938101 -9.917806 -9.903962 -5.137781 -3.549594 -3.548786 -3.546867 -0.920083 -0.896616 -0.896259 -0.697613 -0.630423 -0.612976 -0.605345 -0.531051 -0.475131 -0.429735 -0.420778 -0.419107 -0.394217 -0.390967 -0.385120 -0.381118 -0.380586 -0.367724 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74950 1.22064 0.89569 1.08550 0.82487 0.10990 1.97556 1.97325 1.97185 0.01000 0.01153 0.01264 0.44411 0.40190 0.38605 0.15998 0.11721 0.12154 1.13225 0.85967 0.91960 0.93594 0.98144 1.27151 1.19761 0.25493 0.54589 0.50361 1.13225 0.85969 0.92158 0.93093 1.28635 0.97044 1.19581 0.54640 0.23634 0.49093 1.13224 0.85969 0.92145 0.93105 1.26938 0.98763 1.19592 0.53159 0.25140 0.49102 1.17443 0.81420 0.73875 0.65889 0.93378 0.73561 0.94066 0.07094 0.27588 0.21669 1.17437 0.81442 0.74686 0.66114 0.70124 0.95772 0.96294 0.06063 0.19384 0.20241 1.17437 0.81445 0.74627 0.66315 0.96030 0.70062 0.96150 0.19171 0.06270 0.21174 1.17437 0.81445 0.74627 0.66331 0.93970 0.72122 0.96146 0.18124 0.07330 0.21161 1.17452 0.81422 0.76217 0.58246 0.93120 0.70242 0.94589 0.09151 0.25175 0.21843 0.50766 0.24630 0.51305 0.26727 0.51413 0.25876 0.51326 0.26748 0.51391 0.27228 0.51393 0.25037 0.51270 0.27235 0.51392 0.25032 0.51392 0.27259 0.51269 0.27219 0.51212 0.26394 0.51285 0.25204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si O O O C C C C C H H H H H H H H H H H H 1.528281 -0.602438 -0.570713 -0.571369 -0.559843 -0.475580 -0.486810 -0.486926 -0.474576 0.246039 0.219676 0.227108 0.219265 0.213809 0.235699 0.214951 0.235763 0.213485 0.215127 0.223940 0.235112 0.00000 2.25047137e-01 -3.02024609e-02 -6.16652443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5720 -0.0768 -1.5674 1.6703 -53.1421 -52.9038 -68.4934 0.0556 0.2635 -0.0108 5.0377 5.2759 -10.3136 0.0556 0.2635 -0.0108 2.0521 0.5742 1.7019 -0.7435 -0.4146 -4.2970 9.1213 -1.3722 11.9494 2.2956 -789.1724 -774.2736 -359.6904 -16.4376 -0.3075 16.8908 -0.7764 -13.9010 2.4405 -297.8504 -195.7672 -197.6337 0.8269 1.6009 -0.1922 0 -712.230443 5.296E-9 3.0E-5 3.7453979,3.922529,-7.6679269,0.0413417,0.1959395,-0.0080532 C01 [X(C5H12O3Si1)] 0.2250471 -0.0302025 -0.6166524 @ -0.000054602 0.000019183 0.000016251 0.000078782 -0.000017659 -0.000081720 0.000013825 0.000057274 0.000049136 -0.000030393 -0.000055338 0.000077099 0.000082600 -0.000016694 0.000007607 -0.000044234 0.000002659 0.000046363 0.000002534 0.000012746 -0.000049464 0.000002268 -0.000006838 -0.000063520 -0.000021234 -0.000032187 -0.000032021 -0.000035189 0.000016126 0.000003759 0.000005011 -0.000006310 -0.000007632 0.000005529 -0.000002661 0.000000434 0.000005213 -0.000004492 -0.000005642 -0.000007589 -0.000004896 0.000018757 0.000013719 -0.000003325 -0.000001398 0.000000348 -0.000007769 -0.000004569 0.000000334 0.000002261 -0.000000286 -0.000011478 0.000009961 0.000014628 -0.000004427 0.000005362 0.000002603 0.000002459 0.000013975 0.000005467 -0.000003476 0.000018624 0.000004149 136.1372 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3,4)(6,7,8)/CRV:1.3,5.3/rA:21SiOOOC3CCCC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000076004 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1372 0 1 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3,4)(6,7,8)/CRV:1.3,5.3/rA:21SiOOOC3CCCC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11526.inp" -scrdir="/scratch/" chk=000076004-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 000076004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000299 0.000078 0.122910 0.037380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.646175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.8381335625 122 276 122 40 40 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 21 21 21 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 0 136.1372 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3,4)(6,7,8)/CRV:1.3,5.3/rA:21SiOOOC3CCCC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.721357 0.000000 1.718520 2.850846 0.000000 1.718127 2.853850 2.644162 0.000000 1.879111 2.822370 3.031368 3.029254 0.000000 2.837502 1.460737 3.495460 3.499239 4.256023 0.000000 2.825967 3.594459 1.459019 4.065537 3.579525 4.224024 0.000000 2.826714 3.598293 4.066253 1.458848 3.580166 4.227130 5.447105 0.000000 2.870442 4.129699 3.625862 3.615245 1.361013 5.525259 4.072594 4.058926 0.000000 2.570182 2.853461 3.818601 3.823053 1.099194 4.303009 4.183248 4.195388 2.126046 0.000000 3.118472 2.130122 3.187321 3.844708 4.689807 1.107379 3.728432 4.836395 5.875028 4.864433 0.000000 3.712442 2.069643 4.446570 4.484831 4.839140 1.102175 4.980014 5.046920 6.175145 4.643128 1.803195 0.000000 3.160343 2.127974 3.922709 3.242081 4.700691 1.107242 4.909414 3.744699 5.892874 4.855018 1.799221 1.802629 0.000000 3.179319 3.384906 2.132050 4.578250 3.988386 3.813173 1.108211 5.919517 4.728462 4.343569 3.217599 4.393711 4.664072 0.000000 3.698986 4.549362 2.063688 4.652348 4.544997 4.993595 1.102078 6.085496 4.858637 5.232701 4.336552 5.797382 5.587854 1.799976 0.000000 3.091727 3.990612 2.134613 4.447568 3.211379 4.895169 1.108812 5.710834 3.471137 3.776502 4.571331 5.571113 5.621654 1.802806 1.800580 0.000000 3.699490 4.551821 4.652642 2.063622 4.546663 4.994642 6.085419 1.102074 4.846764 5.245211 5.498920 5.864656 4.362677 6.637127 6.575645 6.413663 0.000000 3.177898 3.387084 4.576769 2.132050 3.986624 3.815244 5.917610 1.108237 4.713059 4.354245 4.599115 4.477939 3.202962 6.205359 6.636026 6.244122 1.799981 0.000000 3.095479 3.997369 4.451519 2.134455 3.215473 4.900565 5.713561 1.108825 3.456773 3.794163 5.564378 5.637093 4.578143 6.249156 6.415570 5.764480 1.800611 1.802659 0.000000 3.891647 4.968045 4.658261 4.649472 2.152549 6.408104 4.929693 4.918775 1.098196 2.475970 6.809478 6.951843 6.817521 5.528004 5.712980 4.171371 5.703817 5.514912 4.160098 0.000000 3.059417 4.603319 3.461878 3.444078 2.155751 5.882411 4.012228 3.986492 1.098042 3.118614 6.112876 6.671298 6.145870 4.865204 4.593927 3.489889 4.569063 4.839477 3.460488 1.863359 0.000000 C5H12O3Si 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 0 136.1372 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3,4)(6,7,8)/CRV:1.3,5.3/rA:21SiOOOC3CCCC3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2394388 1.2316356 0.8576344 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= 3403 NPrTT= 16514 LenC2= 3277 LenP2D= 10979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.76D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -711.979812227248 -712.020826374282 -0.041014147034 -712.208885982814 -0.188059608532 -712.224765327950 -0.015879345136 -712.229394326765 -0.004628998815 -712.230271700249 -0.000877373484 -712.230290208062 -0.000018507813 -712.230293404346 -0.000003196284 -712.230308425922 -0.000015021575 -712.230308671249 -0.000000245328 -712.230308643514 0.000000027736 -712.230308724869 -0.000000081355 -712.230308730726 -0.000000005857 -712.230308730801 -0.000000000075 -712.230308730877 -0.000000000076 -712.230308730888 -0.000000000011 -712.230308731 16 7.091535437247e+02 -2.825186934882e+03 8.309649488635e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29197923. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29191781. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.97D-15 1.52D-09 XBig12= 9.24D+01 4.73D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.97D-15 1.52D-09 XBig12= 1.10D+01 9.38D-01. 63 vectors produced by pass 2 Test12= 4.97D-15 1.52D-09 XBig12= 8.32D-02 5.04D-02. 63 vectors produced by pass 3 Test12= 4.97D-15 1.52D-09 XBig12= 2.13D-05 8.71D-04. 32 vectors produced by pass 4 Test12= 4.97D-15 1.52D-09 XBig12= 1.55D-09 5.03D-06. 3 vectors produced by pass 5 Test12= 4.97D-15 1.52D-09 XBig12= 9.31D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 287 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.735 9.057 92.521 -0.818 -0.905 71.146 128.435 23.279 138.147 -5.598 -6.686 119.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531S Fri Jun 9 11:30:20 2017 -65.52237 -18.75297 -18.74939 -18.74938 -9.93873 -9.93863 -9.93811 -9.91781 -9.90396 -5.13777 -3.54958 -3.54878 -3.54686 -0.92006 -0.89660 -0.89624 -0.69761 -0.63042 -0.61298 -0.60534 -0.53105 -0.47511 -0.42973 -0.42077 -0.41908 -0.39420 -0.39096 -0.38511 -0.38112 -0.38059 -0.36771 -0.36249 -0.31335 -0.27322 -0.27262 -0.24850 -0.23667 -0.22815 -0.22728 -0.21621 -0.06185 0.01055 0.04250 0.07590 0.08028 0.09419 0.10094 0.11753 0.12573 0.13650 0.15048 0.15466 0.16011 0.16871 0.17900 0.18021 0.19005 0.19701 0.20739 0.21252 0.22545 0.23861 0.24867 0.25874 0.26322 0.27604 0.28481 0.29351 0.30383 0.32923 0.35688 0.36950 0.37359 0.41556 0.41680 0.44200 0.46873 0.48966 0.53230 0.60498 0.69174 0.69988 0.73876 0.75619 0.77357 0.79848 0.83036 0.84474 0.86822 0.89316 0.91142 0.92537 0.99740 1.01083 1.03750 1.04895 1.05565 1.06894 1.07654 1.08183 1.11421 1.15196 1.15501 1.17023 1.20930 1.25979 1.56995 1.57253 1.69745 4.94876 4.99390 4.99651 5.54924 22.41738 22.49541 22.51317 22.51810 22.66268 41.48157 41.49429 41.55228 142.89637 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 Si O O O C C C C C H H H H H H H H H H H H 1.530380 -0.602996 -0.571133 -0.571786 -0.560362 -0.475661 -0.486795 -0.486888 -0.474453 0.246023 0.219620 0.227141 0.219201 0.213765 0.235711 0.214942 0.235770 0.213435 0.215088 0.223915 0.235084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Si O O O C C C C C 1.530380 -0.602996 -0.571133 -0.571786 -0.314338 0.190301 0.177622 0.177405 -0.015454 0.00000 1.20339240e-01 1.48090629e-01 6.28710572e-01 8.87353272e+01 9.05699628e+00 9.25207991e+01 -8.17974945e-01 -9.05487612e-01 7.11457266e+01 -42.8563 -21.8635 -15.7287 -8.7150 -0.0011 0.0004 0.0009 23.2769 38.1829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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