Gaussian 09 GINC-KIMIK2062 CBGUSER 000076966 EM64L-G09RevD.01 10-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 152.1366 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.1,7.1/rA:20SiOOO1O1CC3C3CCHHHHHHHHHH/rB:s1;s1;;;s1;s2s4;s3s5;s7;s8;s1;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17614.inp" -scrdir="/scratch/" chk=000076966.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 2 3 6 11 7 8 7 8 12 13 14 9 10 15 16 17 18 19 20 1.6677 1.6677 1.8582 1.4853 1.363 1.3631 1.2243 1.2242 1.094 1.0941 1.0941 1.4998 1.4998 1.0939 1.093 1.0929 1.0929 1.0938 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 1 1 12 12 13 2 2 4 3 3 5 7 7 7 15 15 16 8 8 8 18 18 19 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 6 11 6 11 11 7 8 12 13 14 13 14 14 4 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 110.4271 111.6912 107.7163 111.9715 107.4768 107.3232 125.195 125.2944 111.136 110.882 110.9176 107.8909 107.9534 107.9238 126.8763 109.3924 123.7308 126.8939 109.3868 123.7192 109.363 109.8642 109.8272 108.5069 108.582 110.6628 109.8521 109.3631 109.832 108.5346 110.6649 108.5595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 11 2 6 11 2 2 2 3 3 3 11 11 11 1 1 1 1 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 12 13 14 12 13 14 12 13 14 4 9 5 10 15 16 17 15 16 17 18 19 20 18 19 20 57.1345 -177.5681 -59.9564 62.713 -62.4253 179.9519 -61.0951 58.9051 178.8021 63.3427 -176.6572 -56.7602 -178.9428 -58.9427 60.9544 -0.2549 179.998 -0.0988 179.9965 -179.3529 -60.3599 61.5847 0.8904 119.8833 -118.172 -60.7918 -179.8114 61.1507 119.2998 0.2803 -118.7576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 120 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3381 LenP2D= 11224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.96D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00319 0.00770 0.01296 0.02029 0.02154 0.02824 0.04295 0.04376 0.05300 0.05660 0.06275 0.06452 0.07229 0.07387 0.07559 0.07619 0.08602 0.12041 0.15688 0.15920 0.15999 0.16004 0.16039 0.16055 0.16508 0.16613 0.16772 0.17656 0.18911 0.19242 0.22155 0.24220 0.24783 0.25002 0.25251 0.27125 0.32472 0.33255 0.34309 0.34354 0.34370 0.34376 0.34446 0.34476 0.34501 0.34521 0.35186 0.38035 0.38879 0.51993 0.52335 0.91681 0.93411 RFO step: Lambda=-9.66174875D-08. 1 2 3 0.00233732 0.00000511 0.00000000 0.00000335 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.34033 3.34190 3.54981 2.82215 2.64708 2.64243 2.36265 2.36543 2.08277 2.08669 2.08655 2.85501 2.85480 2.07750 2.08522 2.08635 2.08501 2.07755 2.08668 1.93331 1.82245 1.92404 1.96850 1.78162 2.03650 2.17888 2.19232 1.91469 1.92851 1.93770 1.89927 1.89384 1.88898 2.13270 1.93854 2.21192 2.13533 1.93830 2.20953 1.92173 1.92052 1.91155 1.92224 1.91813 1.86897 1.92080 1.92298 1.90978 1.92437 1.86768 1.91743 1.13691 -3.02251 -0.82193 1.13271 -0.90283 -3.10221 -1.04156 1.05248 -3.13464 1.05881 -3.13034 -1.03427 3.11342 -1.07573 1.02034 -0.01656 3.13160 0.02399 -3.11087 -3.10505 -0.98302 1.06702 0.04347 2.16550 -2.06765 -0.95504 -3.08073 1.09254 2.19364 0.06794 -2.04196 0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00005 -0.00005 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00046 0.00056 0.00008 0.00007 0.00008 -0.00002 -0.00003 0.00008 0.00015 0.00002 -0.00014 0.00008 0.00020 0.00006 0.00002 -0.00004 0.00003 0.00006 -0.00007 -0.00098 -0.00026 0.00006 0.00060 0.00023 0.00026 0.00084 -0.00009 -0.00061 -0.00031 0.00086 -0.00024 -0.00016 0.00046 0.00005 -0.00006 0.00000 0.00000 0.00011 -0.00011 -0.00019 -0.00009 0.00012 -0.00017 0.00010 0.00024 -0.00012 -0.00013 0.00024 -0.00028 0.00016 0.00014 0.00093 0.00097 0.00116 0.00359 0.00418 0.00336 0.00108 0.00020 0.00113 0.00005 -0.00083 0.00010 0.00103 0.00015 0.00108 0.00132 0.00108 -0.00055 -0.00088 -0.00148 -0.00187 -0.00156 -0.00173 -0.00212 -0.00182 -0.00361 -0.00309 -0.00334 -0.00396 -0.00344 -0.00369 0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00008 0.00002 0.00003 0.00003 -0.00009 -0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00002 -0.00015 0.00008 0.00008 0.00028 -0.00013 -0.00017 -0.00010 -0.00008 0.00021 -0.00010 -0.00014 0.00013 0.00006 -0.00016 -0.00003 0.00004 -0.00002 0.00013 -0.00011 -0.00003 0.00011 -0.00005 0.00006 -0.00007 0.00006 -0.00011 -0.00012 0.00001 0.00008 -0.00010 -0.00007 0.00020 -0.00002 0.00028 0.00017 0.00167 0.00149 0.00163 0.00030 0.00053 0.00018 0.00032 0.00056 0.00020 0.00024 0.00048 0.00012 -0.00001 -0.00017 -0.00058 -0.00063 -0.00096 -0.00100 -0.00113 -0.00112 -0.00117 -0.00130 -0.00243 -0.00224 -0.00255 -0.00248 -0.00229 -0.00259 -0.00042 0.00052 0.00004 0.00003 0.00003 -0.00006 -0.00005 0.00006 0.00006 0.00004 -0.00011 0.00011 0.00011 0.00004 0.00004 -0.00006 0.00009 0.00003 -0.00009 -0.00113 -0.00017 0.00014 0.00088 0.00010 0.00009 0.00074 -0.00018 -0.00040 -0.00041 0.00071 -0.00011 -0.00009 0.00030 0.00003 -0.00001 -0.00001 0.00013 0.00001 -0.00013 -0.00008 -0.00014 0.00018 -0.00023 0.00016 0.00013 -0.00025 -0.00011 0.00032 -0.00038 0.00009 0.00034 0.00091 0.00125 0.00133 0.00526 0.00567 0.00499 0.00138 0.00073 0.00130 0.00038 -0.00027 0.00030 0.00127 0.00063 0.00120 0.00130 0.00091 -0.00113 -0.00150 -0.00244 -0.00288 -0.00270 -0.00285 -0.00329 -0.00311 -0.00604 -0.00533 -0.00588 -0.00644 -0.00573 -0.00628 3.33991 3.34242 3.54985 2.82218 2.64711 2.64237 2.36259 2.36549 2.08284 2.08674 2.08644 2.85512 2.85491 2.07754 2.08525 2.08629 2.08509 2.07757 2.08659 1.93218 1.82228 1.92418 1.96938 1.78172 2.03659 2.17961 2.19214 1.91429 1.92811 1.93841 1.89916 1.89374 1.88927 2.13273 1.93853 2.21191 2.13547 1.93831 2.20939 1.92165 1.92038 1.91174 1.92201 1.91829 1.86909 1.92055 1.92287 1.91010 1.92399 1.86777 1.91777 1.13782 -3.02126 -0.82060 1.13797 -0.89716 -3.09722 -1.04018 1.05321 -3.13334 1.05919 -3.13061 -1.03397 3.11470 -1.07510 1.02154 -0.01525 3.13251 0.02286 -3.11237 -3.10749 -0.98589 1.06432 0.04062 2.16221 -2.07076 -0.96108 -3.08607 1.08666 2.18721 0.06222 -2.04824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000017 0.009459 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.615538e-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 1 1 1 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 2 3 6 11 7 8 7 8 12 13 14 9 10 15 16 17 18 19 20 1.7676 1.7685 1.8785 1.4934 1.4008 1.3983 1.2503 1.2517 1.1022 1.1042 1.1042 1.5108 1.5107 1.0994 1.1034 1.104 1.1033 1.0994 1.1042 -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 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 2 2 2 3 3 6 1 1 1 1 1 12 12 13 2 2 4 3 3 5 7 7 7 15 15 16 8 8 8 18 18 19 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 6 11 6 11 11 7 8 12 13 14 13 14 14 4 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 110.7706 104.419 110.2394 112.7868 102.0792 116.683 124.8405 125.6107 109.7037 110.4958 111.0218 108.8203 108.5088 108.2304 122.1948 111.07 126.7339 122.3456 111.0564 126.5966 110.1071 110.038 109.524 110.1363 109.9007 107.084 110.0536 110.1789 109.4223 110.2585 107.0104 109.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 11 2 6 11 2 2 2 3 3 3 11 11 11 1 1 1 1 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 8 8 8 8 8 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 12 13 14 12 13 14 12 13 14 4 9 5 10 15 16 17 15 16 17 18 19 20 18 19 65.1402 -173.1773 -47.0933 64.8995 -51.7284 -177.7434 -59.677 60.3024 -179.6019 60.6655 -179.3551 -59.2594 178.386 -61.6345 58.4612 -0.9487 179.4273 1.3746 -178.2396 -177.9064 -56.3228 61.1356 2.4907 124.0742 -118.4673 -54.7196 -176.5131 62.5982 125.6864 3.8929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1366 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.1,7.1/rA:20SiOOO1O1CC3C3CCHHHHHHHHHH/rB:s1;s1;;;s1;s2s4;s3s5;s7;s8;s1;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.667657 0.000000 1.667686 2.739265 0.000000 3.082836 2.315076 3.290231 0.000000 3.085371 3.384341 2.315268 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74953 1.22058 0.89584 1.08493 0.83520 0.30035 1.97247 1.97585 1.97813 0.01273 0.01024 0.00832 0.37644 0.43595 0.48778 0.09081 0.08445 0.19395 1.13217 0.85962 0.92350 0.91389 1.13455 1.12512 1.24686 0.36567 0.36143 0.48672 1.13218 0.85960 0.92467 0.91407 1.15432 1.17618 1.17464 0.39532 0.41085 0.39659 1.13251 0.85917 0.97786 0.84250 1.20470 1.10555 1.08116 0.40760 0.32752 0.27229 1.13250 0.85918 0.97662 0.84311 1.15650 1.16076 1.07628 0.40168 0.39450 0.22191 1.17407 0.81445 0.70640 0.82633 0.92783 0.93167 0.94064 0.24572 0.25686 0.24824 1.17463 0.81410 0.81346 0.18497 0.82042 0.77310 0.85741 0.09227 0.09365 0.09224 1.17463 0.81409 0.81365 0.18490 0.79404 0.81682 0.84032 0.09991 0.09649 0.07039 1.17414 0.81430 0.72957 0.69533 0.89987 0.95120 0.91049 0.17044 0.21169 0.18419 1.17414 0.81430 0.72930 0.69838 0.91042 0.90164 0.94995 0.18121 0.17403 0.20989 0.50513 0.57092 0.50265 0.21084 0.50382 0.23398 0.50332 0.23831 0.50889 0.25082 0.50747 0.24706 0.50666 0.23888 0.50742 0.24723 0.50892 0.25169 0.50624 0.23616 0.3531 -1.6718 -0.0479 1.7094 -58.9850 -61.7899 -73.5872 2.8886 -7.5919 3.9200 5.8024 2.9975 -8.7999 2.8886 -7.5919 3.9200 -6.3253 24.1039 14.2857 10.0860 14.7391 6.7763 -5.7713 7.5900 5.9506 -7.1194 -1319.9560 -740.4552 -333.0269 16.1043 -18.7214 12.1232 -14.7484 5.2845 -21.8793 -353.8894 -310.0144 -184.3795 8.3113 -2.0299 -2.1648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1366 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.1,7.1/rA:20SiOOO1O1CC3C3CCHHHHHHHHHH/rB:s1;s1;;;s1;s2s4;s3s5;s7;s8;s1;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.767627 0.000000 1.768458 2.910165 0.000000 3.101778 2.321965 3.479419 0.000000 3.121139 3.517167 2.322722 4.788459 0.000000 1.878478 2.882159 3.037988 4.838973 3.368717 0.000000 2.813496 1.400772 3.558888 1.250258 4.366145 4.242683 0.000000 2.821788 3.568026 1.398313 4.326265 1.251732 3.579137 4.232546 0.000000 4.111851 2.401324 4.903049 2.470866 5.202157 5.201868 1.510807 5.334688 0.000000 4.114908 4.892385 2.399046 5.119438 2.470580 4.983820 5.300615 1.510697 6.415744 0.000000 1.493420 2.679787 2.542263 3.105973 4.471348 2.877237 3.256674 3.889060 4.665915 4.889432 0.000000 2.477803 3.074267 3.269803 5.196293 2.792183 1.102155 4.454755 3.371833 5.223340 4.819586 3.762418 0.000000 2.490095 3.092666 3.975362 5.124392 4.341867 1.104231 4.417996 4.611275 5.205314 6.040478 3.187087 1.794242 0.000000 2.497183 3.858961 3.280439 5.591991 3.765074 1.104157 5.160658 3.818459 6.230466 5.046144 3.174621 1.790684 1.789230 0.000000 4.949783 3.345837 5.589746 2.637067 6.032760 6.205240 2.152469 6.045726 1.099366 6.963645 5.308384 6.274205 6.220477 7.199894 0.000000 4.351413 2.646589 5.463250 3.192895 5.745294 5.157141 2.154664 5.976330 1.103449 7.187574 4.845025 5.226320 4.929153 6.218363 1.805944 0.000000 4.378373 2.675558 4.969975 3.159871 4.773508 5.276889 2.148571 5.108125 1.104048 6.183409 5.220734 5.066550 5.380878 6.325505 1.803838 1.775474 0.000000 4.352908 5.449170 2.633186 5.637767 3.200640 5.140539 5.926450 2.154683 7.170854 1.103338 4.895139 5.131076 6.212200 4.977046 7.726021 7.886618 7.048590 0.000000 4.957371 5.593898 3.343523 5.969797 2.637234 5.593804 6.033389 2.153298 6.994245 1.099391 5.879000 5.235408 6.662827 5.656006 7.555206 7.778153 6.603909 1.807217 0.000000 4.373552 4.933484 2.683699 4.667031 3.151291 5.572732 5.043162 2.147309 6.141431 1.104226 4.976743 5.493409 6.563568 5.748157 6.529753 7.018865 5.972250 1.774684 1.803561 0.000000 1.4627972 0.7210340 0.6031845 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= 123 123 123 123 124 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3359 LenP2D= 11084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.29D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 123 123 123 123 123 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -785.838869878178 -785.800548628384 0.038321249794 -786.079813011653 -0.279264383269 -786.082899361888 -0.003086350235 -786.223328106498 -0.140428744610 -786.228083716488 -0.004755609990 -786.228361995854 -0.000278279366 -786.228374103189 -0.000012107335 -786.228375795861 -0.000001692672 -786.228490578534 -0.000114782673 -786.228490609341 -0.000000030807 -786.228490760245 -0.000000150904 -786.228490839693 -0.000000079448 -786.228490849842 -0.000000010148 -786.228490850180 -0.000000000338 -786.228490850219 -0.000000000039 -786.228490850251 -0.000000000033 -786.228490850 17 7.838701956370e+02 -3.158684434142e+03 9.363602891874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38938016e-01 -6.57751032e-01 -1.88602722e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001312787 -0.055516243 -0.033482154 -0.012570970 -0.002923042 0.020680782 0.013873332 0.015426206 -0.010291264 0.015754688 0.015844488 -0.033426190 -0.013983129 -0.019505837 0.034884173 -0.000487930 0.001239146 0.010767748 -0.032785142 0.002281940 0.033217153 0.028461031 0.032814135 -0.021962487 -0.007106103 0.008034826 -0.001782145 0.005876261 0.004966240 0.007864028 -0.000131607 0.004905704 -0.006407870 0.002617654 -0.000441240 0.006244733 -0.004693476 -0.004729276 -0.000535718 0.004331964 -0.000898231 -0.004892454 -0.002668633 0.003785748 -0.001001287 -0.002030936 -0.006473761 0.004573691 0.001269734 -0.003536117 0.007137815 0.002168842 -0.000185648 -0.007947115 0.002441690 0.001964401 0.003654713 -0.001650059 0.002946560 -0.007296153 0.055516243 0.015364502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.248250472313 -786.248292632271 -0.000042159958 -786.248291992486 0.000000639784 -786.248292967188 -0.000000974701 -786.248293060465 -0.000000093277 -786.248293091674 -0.000000031208 -786.248293091728 -0.000000000054 -786.248293091788 -0.000000000060 -786.248293091769 0.000000000019 -786.248293092 9 7.830065680791e+02 -3.121240939814e+03 9.184250255060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -65.527939 -18.794721 -18.794624 -18.767377 -18.766796 -10.042195 -10.041175 -9.910406 -9.910219 -9.895162 -5.145397 -3.558289 -3.556206 -3.553072 -1.004226 -0.999390 -0.924623 -0.917821 -0.692516 -0.686548 -0.651828 -0.565034 -0.533819 -0.448869 -0.440187 -0.423899 -0.418787 -0.410684 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6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74958 1.22052 0.89664 1.08439 0.84513 0.33263 1.96944 1.97357 1.97792 0.01369 0.01124 0.00825 0.35379 0.41294 0.48809 0.10493 0.10425 0.19230 1.13232 0.85952 0.93138 0.92841 1.09259 1.12638 1.22484 0.37237 0.39352 0.49611 1.13231 0.85952 0.93155 0.92428 1.11842 1.16204 1.16542 0.40400 0.44794 0.40278 1.13255 0.85915 0.97850 0.85708 1.20686 1.10450 1.06054 0.41988 0.35500 0.26181 1.13255 0.85915 0.97695 0.85889 1.15715 1.14153 1.07494 0.41329 0.38450 0.25084 1.17412 0.81448 0.70590 0.83626 0.92230 0.91903 0.93535 0.24157 0.25153 0.25649 1.17474 0.81409 0.81644 0.21697 0.80252 0.74976 0.85352 0.08735 0.10460 0.07805 1.17474 0.81408 0.81633 0.21923 0.77732 0.81479 0.81347 0.09953 0.09302 0.06482 1.17417 0.81434 0.72827 0.70787 0.89676 0.94695 0.90068 0.17128 0.21322 0.17658 1.17417 0.81433 0.72806 0.71057 0.90752 0.88977 0.94729 0.18155 0.16822 0.21030 0.49691 0.56975 0.49733 0.20280 0.50003 0.24202 0.50019 0.24994 0.50552 0.25100 0.50275 0.24957 0.50171 0.24308 0.50266 0.24911 0.50552 0.25196 0.50140 0.24180 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Si O O O O C C C C C H H H H H H H H H H 1.260689 -0.557442 -0.548274 -0.235852 -0.249785 -1.057029 0.301972 0.312660 -0.730113 -0.731782 -0.066657 0.299872 0.257945 0.249863 0.243482 0.247681 0.255218 0.248233 0.242521 0.256800 0.00000 9.35037059e-02 -5.70510607e-01 1.33518521e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2377 -1.4501 0.0003 1.4694 -58.5074 -60.2845 -73.1581 4.0587 -9.1353 5.0160 5.4759 3.6989 -9.1748 4.0587 -9.1353 5.0160 -9.4605 28.9069 21.3347 10.4411 20.4892 11.6223 -6.1082 8.3012 6.6353 -7.1352 -1461.5590 -724.1590 -350.3814 13.5525 -39.3099 -2.1404 -8.1057 1.7345 -11.4798 -371.1395 -342.6329 -183.8280 12.2601 -2.0893 -2.6633 0 -786.2482931 6.265E-9 2.668E-5 4.0712026,2.7500187,-6.8212213,3.0175676,-6.7918537,3.7292603 C01 [X(C5H10O4Si1)] 0.0935037 -0.5705106 0.0001335 @ 0.000054180 -0.000045909 -0.000013849 -0.000063249 0.000012637 0.000023953 -0.000032421 0.000138564 -0.000007459 -0.000000520 0.000010603 -0.000022923 0.000017678 -0.000027908 0.000017667 0.000024149 0.000013914 -0.000000895 0.000024716 -0.000015902 0.000025793 0.000005802 -0.000039106 -0.000026392 0.000007380 0.000017545 0.000012391 -0.000019750 0.000028670 0.000019816 -0.000005294 -0.000023754 -0.000001018 -0.000010323 -0.000020695 -0.000005559 -0.000018296 -0.000000518 -0.000021089 -0.000003234 0.000002389 -0.000006669 -0.000000521 -0.000000419 0.000006547 -0.000009146 -0.000004247 -0.000006442 -0.000001897 -0.000016661 0.000005072 0.000023249 -0.000008975 0.000008060 0.000000709 -0.000005522 0.000006698 0.000006786 -0.000014705 -0.000013702 152.1366 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.1,7.1/rA:20SiOOO1O1CC3C3CCHHHHHHHHHH/rB:s1;s1;;;s1;s2s4;s3s5;s7;s8;s1;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000076966 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.1366 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.1,7.1/rA:20SiOOO1O1CC3C3CCHHHHHHHHHH/rB:s1;s1;;;s1;s2s4;s3s5;s7;s8;s1;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25794.inp" -scrdir="/scratch/" chk=000076966-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000076966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000231 0.000049 0.091212 0.032713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.039866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.5610841723 128 292 128 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1366 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.1,7.1/rA:20SiOOO1O1CC3C3CCHHHHHHHHHH/rB:s1;s1;;;s1;s2s4;s3s5;s7;s8;s1;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.767627 0.000000 1.768457 2.910165 0.000000 3.101778 2.321965 3.479419 0.000000 3.121139 3.517167 2.322722 4.788459 0.000000 1.878478 2.882159 3.037988 4.838973 3.368717 0.000000 2.813496 1.400772 3.558888 1.250258 4.366145 4.242683 0.000000 2.821788 3.568026 1.398313 4.326265 1.251732 3.579136 4.232546 0.000000 4.111850 2.401322 4.903048 2.470866 5.202156 5.201867 1.510807 5.334688 0.000000 4.114907 4.892385 2.399047 5.119438 2.470580 4.983820 5.300615 1.510697 6.415744 0.000000 1.493420 2.679788 2.542262 3.105974 4.471348 2.877237 3.256674 3.889060 4.665915 4.889432 0.000000 2.477802 3.074267 3.269802 5.196292 2.792183 1.102155 4.454754 3.371833 5.223339 4.819587 3.762418 0.000000 2.490095 3.092666 3.975361 5.124392 4.341866 1.104231 4.417995 4.611275 5.205313 6.040478 3.187087 1.794242 0.000000 2.497183 3.858962 3.280439 5.591991 3.765074 1.104157 5.160657 3.818459 6.230465 5.046145 3.174620 1.790684 1.789230 0.000000 4.949783 3.345837 5.589746 2.637067 6.032759 6.205239 2.152469 6.045726 1.099367 6.963645 5.308384 6.274204 6.220476 7.199894 0.000000 4.351413 2.646589 5.463250 3.192896 5.745294 5.157141 2.154664 5.976330 1.103449 7.187574 4.845026 5.226320 4.929153 6.218363 1.805945 0.000000 4.378373 2.675558 4.969975 3.159871 4.773508 5.276890 2.148572 5.108125 1.104049 6.183409 5.220735 5.066550 5.380878 6.325505 1.803839 1.775474 0.000000 4.352907 5.449170 2.633187 5.637767 3.200640 5.140539 5.926451 2.154683 7.170854 1.103338 4.895139 5.131076 6.212200 4.977047 7.726021 7.886618 7.048591 0.000000 4.957370 5.593898 3.343524 5.969797 2.637233 5.593803 6.033389 2.153298 6.994244 1.099391 5.879000 5.235408 6.662826 5.656006 7.555206 7.778153 6.603909 1.807217 0.000000 4.373551 4.933484 2.683699 4.667031 3.151290 5.572731 5.043162 2.147308 6.141430 1.104225 4.976742 5.493408 6.563567 5.748157 6.529752 7.018864 5.972250 1.774684 1.803561 0.000000 C5H10O4Si 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 0 152.1366 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.1,7.1/rA:20SiOOO1O1CC3C3CCHHHHHHHHHH/rB:s1;s1;;;s1;s2s4;s3s5;s7;s8;s1;s6;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.4627974 0.7210340 0.6031846 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= 3570 NPrTT= 17630 LenC2= 3359 LenP2D= 11084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.29D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 123 123 123 123 123 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -785.862570230790 -785.982697955150 -0.120127724359 -786.049275311908 -0.066577356758 -785.435706785767 0.613568526141 -786.201801018444 -0.766094232677 -786.247304607531 -0.045503589087 -786.248091509525 -0.000786901994 -786.248144262717 -0.000052753192 -786.248154236566 -0.000009973849 -786.248158716666 -0.000004480101 -786.248291769556 -0.000133052890 -786.248291898609 -0.000000129053 -786.248291865669 0.000000032940 -786.248291944493 -0.000000078824 -786.248291952685 -0.000000008191 -786.248291952867 -0.000000000182 -786.248291952900 -0.000000000033 -786.248291952877 0.000000000023 -786.248291953 18 7.830066596809e+02 -3.121241296711e+03 9.184252609046e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 4160749568 MDV= 4126594927 LenX= 4126594927 LenY= 4126578102 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.80D-15 1.59D-09 XBig12= 1.13D+02 4.36D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.80D-15 1.59D-09 XBig12= 4.05D+01 1.92D+00. 60 vectors produced by pass 2 Test12= 5.80D-15 1.59D-09 XBig12= 1.16D-01 4.21D-02. 60 vectors produced by pass 3 Test12= 5.80D-15 1.59D-09 XBig12= 3.52D-05 4.74D-04. 35 vectors produced by pass 4 Test12= 5.80D-15 1.59D-09 XBig12= 3.26D-09 6.66D-06. 3 vectors produced by pass 5 Test12= 5.80D-15 1.59D-09 XBig12= 5.25D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.508 -0.254 87.728 1.141 4.411 82.456 125.795 -0.567 132.996 -1.052 24.236 168.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT368.200S 2017-06-10T00:12:57.000+02:00 -65.52794 -18.79471 -18.79463 -18.76738 -18.76678 -10.04219 -10.04116 -9.91040 -9.91022 -9.89517 -5.14539 -3.55829 -3.55620 -3.55307 -1.00422 -0.99939 -0.92462 -0.91782 -0.69251 -0.68654 -0.65183 -0.56503 -0.53382 -0.44887 -0.44018 -0.42389 -0.41879 -0.41068 -0.40602 -0.39919 -0.37852 -0.37459 -0.36206 -0.35799 -0.34791 -0.34403 -0.32604 -0.31178 -0.28589 -0.27560 -0.27487 -0.23258 -0.23074 -0.05738 -0.05491 0.01196 0.01627 0.04136 0.08477 0.10208 0.10302 0.12306 0.13485 0.14263 0.14337 0.15671 0.16263 0.16598 0.16891 0.17282 0.17734 0.19262 0.23232 0.23908 0.24610 0.25101 0.25561 0.26289 0.26478 0.27688 0.29141 0.30499 0.31171 0.34145 0.37507 0.37664 0.39415 0.41840 0.46054 0.48534 0.48772 0.52574 0.57148 0.59702 0.61445 0.64408 0.65031 0.66846 0.68736 0.76711 0.78633 0.80846 0.83104 0.84373 0.85245 0.86642 0.89740 0.92488 0.99444 1.01623 1.04332 1.04802 1.05864 1.06795 1.08011 1.09327 1.10709 1.13679 1.17902 1.24254 1.52845 1.60352 1.62079 1.64392 4.85552 4.91470 4.93353 5.52839 22.34176 22.34861 22.57146 22.60109 22.60760 41.45585 41.48595 41.51074 41.52113 142.85896 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 Si O O O O C C C C C H H H H H H H H H H 1.260309 -0.557432 -0.548259 -0.235906 -0.249827 -1.056998 0.302184 0.312789 -0.730119 -0.731776 -0.066559 0.299868 0.257952 0.249863 0.243483 0.247674 0.255205 0.248227 0.242521 0.256802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si O O O O C C C C C 1.193750 -0.557432 -0.548259 -0.235906 -0.249827 -0.249315 0.302184 0.312789 0.016244 0.015773 0.00000 -7.12604883e-02 5.73409566e-01 2.22430952e-02 9.45077905e+01 -2.54427169e-01 8.77276718e+01 1.14091970e+00 4.41054576e+00 8.24564838e+01 -17.4526 -6.8062 -0.0022 -0.0019 -0.0014 1.2504 24.8480 45.2551 46.1473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2869 45.1385 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