Gaussian 09 GINC-KIMIK2021 CBGUSER 000103966 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2197999999998 0 1 AuxInfo=1/0/N:22,21,17,18,19,11,12,10,20,13,14,15,16,6,7,8,9,5,2,3,4,1/E:(3,4,5)(10,11,12)(14,15,16)(19,20,21)/CRV:1.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1,17.1/rA:42SiOOOOO1O1O1O1CCCC3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s10;s5s11;s2s6;s3s7;s4s8;s5s9;s13;s14;s15;s16;s20;s20;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22344.inp" -scrdir="/scratch/" chk=000103966.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 000103966 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 28 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 2 3 4 10 13 14 15 12 16 13 14 15 16 11 23 24 12 25 26 27 28 17 18 19 20 29 30 31 32 33 34 35 36 37 21 22 38 39 40 41 42 1.6739 1.6738 1.6741 1.8765 1.3634 1.3632 1.3631 1.4211 1.3655 1.2242 1.2242 1.2243 1.2229 1.5301 1.0963 1.0964 1.5234 1.098 1.0981 1.0963 1.0964 1.4999 1.5001 1.4999 1.4895 1.0938 1.0929 1.0929 1.0937 1.0929 1.0929 1.093 1.0929 1.0938 1.498 1.341 1.0951 1.0949 1.0954 1.0856 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 12 1 1 1 11 11 23 10 10 10 12 12 25 5 5 5 11 11 27 2 2 6 3 3 7 4 4 8 5 5 9 13 13 13 29 29 30 14 14 14 32 32 33 15 15 15 35 35 36 16 16 21 20 20 20 38 38 39 20 20 41 1 1 1 1 1 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 3 4 10 4 10 10 13 14 15 16 11 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 6 17 17 7 18 18 8 19 19 9 20 20 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 22 22 38 39 40 39 40 40 41 42 42 108.3931 109.2381 109.9944 109.2506 110.0491 109.8872 125.3024 125.3176 125.1616 116.0912 115.411 108.4126 108.0989 109.1011 109.1273 106.3072 111.5933 110.6679 110.6787 109.213 108.9759 105.5149 108.8715 109.3835 109.4616 110.0064 109.978 109.1252 126.9105 109.3681 123.7213 126.9142 109.3707 123.7148 126.8944 109.3673 123.7379 125.4799 109.968 124.5521 109.3561 109.8262 109.832 108.5796 108.5377 110.6751 109.3555 109.8333 109.8194 108.5379 108.5862 110.6744 109.8347 109.8299 109.3593 110.6678 108.5236 108.5913 120.3157 117.3185 122.3658 110.5469 110.5559 111.9336 108.714 107.4818 107.4734 120.8218 122.6773 116.5009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 4 10 2 4 10 2 3 10 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 16 16 16 12 12 1 1 1 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 5 5 9 9 16 16 16 22 22 22 16 16 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 20 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 13 13 14 14 15 15 12 12 12 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 13 13 13 14 14 14 15 15 15 11 23 24 11 23 24 11 23 24 6 17 7 18 8 19 11 27 28 9 20 12 25 26 12 25 26 12 25 26 5 27 28 5 27 28 5 27 28 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 21 22 21 22 38 39 40 38 39 40 41 42 41 42 179.6449 60.695 -59.9941 -179.667 -60.725 60.006 59.2447 -59.171 179.9993 -59.7028 62.9798 177.8234 59.6524 -177.665 -62.8214 179.9998 -57.3176 57.526 0.128 179.9981 0.1678 -179.9971 -0.2228 -179.9978 179.996 -59.769 59.7487 0.0017 -179.9472 -178.0308 60.128 -56.4847 59.6537 -62.1876 -178.8003 -56.107 -177.9483 65.439 179.3541 59.5046 -60.7181 -57.9684 -177.8179 61.9594 56.8268 -63.0226 176.7547 179.6011 -61.3443 60.5941 -0.5239 118.5308 -119.5308 179.6103 60.6025 -61.3314 -0.5482 -119.5559 118.5101 -60.4416 61.4918 -179.4349 119.7747 -118.2918 0.7814 -0.046 179.9511 -179.9953 0.0017 -60.2016 60.2291 -179.9886 119.8015 -119.7678 0.0146 -179.9997 0.0015 -0.0027 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 12675 LenP2D= 37836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.62D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00366 0.00456 0.00765 0.00768 0.00792 0.00903 0.01077 0.01384 0.01422 0.01472 0.01745 0.02098 0.02148 0.02178 0.02181 0.02852 0.02869 0.03354 0.03357 0.03760 0.03816 0.04273 0.04384 0.04856 0.04928 0.05212 0.05418 0.05470 0.06047 0.07220 0.07240 0.07277 0.07289 0.07353 0.07382 0.07400 0.07564 0.07576 0.07979 0.08727 0.09239 0.11219 0.11890 0.12390 0.12952 0.13581 0.15607 0.15930 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16016 0.16065 0.16071 0.16210 0.16415 0.16623 0.16703 0.18979 0.20962 0.21866 0.22305 0.23340 0.24389 0.24881 0.24907 0.25000 0.25000 0.25000 0.25003 0.25009 0.25017 0.25058 0.25134 0.26154 0.27851 0.29790 0.30062 0.32374 0.32384 0.32562 0.32984 0.33825 0.33902 0.34042 0.34084 0.34088 0.34103 0.34178 0.34245 0.34256 0.34309 0.34380 0.34384 0.34440 0.34471 0.34477 0.34479 0.34500 0.34559 0.34679 0.35206 0.35385 0.36535 0.39231 0.39986 0.42150 0.50826 0.52030 0.52280 0.53628 0.57424 0.88787 0.93191 0.93546 0.93912 RFO step: Lambda=-9.23082503D-08. 1 2 3 0.00134801 0.00000172 0.00000000 0.00000159 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.31786 3.31806 3.28840 3.55038 2.64508 2.64504 2.66096 2.81394 2.65241 2.36635 2.36635 2.35469 2.37369 2.93051 2.09058 2.09067 2.89249 2.09030 2.09034 2.08987 2.08994 2.84961 2.84961 2.85213 2.83623 2.07718 2.08510 2.08663 2.07717 2.08508 2.08666 2.08583 2.08580 2.07740 2.86228 2.57348 2.08772 2.08773 2.08459 2.06973 2.07008 1.69002 1.94833 2.00363 1.94886 2.00251 1.86922 2.16556 2.16532 2.26211 2.01679 1.98747 1.86372 1.86304 1.93055 1.93052 1.88394 1.92241 1.93395 1.93431 1.90084 1.90047 1.87066 1.86376 1.89851 1.89803 1.95761 1.95746 1.88700 2.12695 1.94054 2.21567 2.12685 1.94052 2.21580 2.13515 1.92757 2.22047 2.13398 1.94005 2.20916 1.92361 1.92048 1.90830 1.92510 1.91890 1.86660 1.92367 1.92051 1.90822 1.92515 1.91881 1.86662 1.91508 1.91512 1.92176 1.86907 1.92100 1.92113 2.07651 2.04322 2.16345 1.93764 1.93756 1.93260 1.85754 1.89820 1.89815 2.11871 2.10256 2.06191 -3.10853 1.13997 -0.99138 3.11319 -1.13573 0.99518 0.93695 -0.93349 -3.13933 -0.96852 1.16749 -3.10400 0.96747 3.10348 -1.16802 3.14102 -1.00615 1.00554 0.05693 -3.07940 -0.05612 3.07986 -0.00017 3.14053 -3.13098 -1.01483 1.03649 0.00056 -3.14141 -3.13506 1.04365 -1.03082 1.04929 -1.05518 -3.12966 -1.03714 3.14157 1.06710 -3.13931 1.06569 -1.06180 -1.01505 -3.09323 1.06246 1.01941 -1.05877 3.09693 -3.08465 -0.95785 1.08736 0.06253 2.18933 -2.04865 3.08373 0.95679 -1.08840 -0.06383 -2.19076 2.04723 -1.02516 1.02391 3.14107 2.11550 -2.11862 -0.00147 0.00418 -3.13731 -3.13782 0.00388 -1.03178 1.03077 3.14103 2.10970 -2.11093 -0.00067 3.14143 -0.00003 -0.00006 -3.14151 -0.00001 -0.00001 0.00006 0.00000 0.00004 0.00004 0.00004 0.00006 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00027 -0.00017 0.00000 -0.00006 -0.00006 0.00004 0.00010 0.00005 -0.00006 -0.00006 -0.00009 -0.00006 0.00015 -0.00005 -0.00005 -0.00008 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00007 -0.00002 0.00005 -0.00004 0.00023 0.00023 0.00004 -0.00008 -0.00038 0.00017 0.00016 -0.00001 -0.00001 0.00011 0.00014 -0.00002 -0.00004 -0.00006 -0.00005 0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 0.00012 0.00010 -0.00006 -0.00004 0.00009 -0.00006 -0.00003 0.00008 -0.00007 -0.00001 -0.00007 0.00002 0.00004 0.00004 0.00002 -0.00005 0.00001 -0.00006 0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00005 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0.00012 0.00006 -0.00005 -0.00001 0.00006 -0.00004 -0.00001 0.00003 -0.00010 0.00007 0.00006 -0.00005 -0.00001 -0.00003 0.00007 -0.00007 0.00010 -0.00013 0.00006 -0.00003 0.00007 -0.00007 0.00006 -0.00009 0.00006 -0.00006 0.00005 0.00000 0.00006 -0.00004 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00107 0.00128 0.00163 -0.00092 -0.00117 -0.00151 0.00014 0.00013 0.00014 -0.00044 -0.00054 -0.00032 0.00021 0.00012 0.00033 -0.00010 -0.00019 0.00002 -0.00011 0.00046 -0.00034 0.00009 -0.00069 0.00065 0.00046 0.00047 0.00051 0.00001 -0.00002 -0.00005 -0.00005 -0.00007 0.00001 0.00002 -0.00001 -0.00014 -0.00013 -0.00015 0.00008 0.00018 -0.00007 0.00008 0.00018 -0.00007 0.00011 0.00021 -0.00004 0.00141 0.00157 0.00164 0.00202 0.00218 0.00225 -0.00150 -0.00161 -0.00168 -0.00105 -0.00116 -0.00123 -0.00117 -0.00111 -0.00108 0.00026 0.00032 0.00034 0.00015 0.00015 0.00011 0.00011 0.00004 0.00007 0.00005 0.00004 0.00008 0.00005 0.00000 -0.00001 -0.00001 -0.00001 3.31758 3.31780 3.28840 3.55039 2.64511 2.64506 2.66112 2.81421 2.65241 2.36629 2.36629 2.35461 2.37362 2.93061 2.09055 2.09064 2.89244 2.09031 2.09035 2.08984 2.08992 2.84962 2.84962 2.85214 2.83627 2.07720 2.08506 2.08665 2.07719 2.08506 2.08667 2.08582 2.08578 2.07743 2.86228 2.57347 2.08772 2.08774 2.08461 2.06974 2.07008 1.69024 1.94808 2.00392 1.94864 2.00276 1.86895 2.16594 2.16566 2.26219 2.01670 1.98743 1.86373 1.86304 1.93049 1.93045 1.88413 1.92244 1.93394 1.93427 1.90083 1.90046 1.87070 1.86368 1.89843 1.89793 1.95769 1.95751 1.88712 2.12702 1.94049 2.21566 2.12691 1.94048 2.21579 2.13517 1.92748 2.22054 2.13404 1.94000 2.20915 1.92358 1.92055 1.90823 1.92520 1.91877 1.86666 1.92364 1.92058 1.90814 1.92522 1.91873 1.86668 1.91502 1.91517 1.92176 1.86913 1.92096 1.92112 2.07654 2.04323 2.16341 1.93765 1.93757 1.93258 1.85755 1.89820 1.89813 2.11869 2.10261 2.06188 -3.10746 1.14126 -0.98974 3.11226 -1.13690 0.99367 0.93709 -0.93336 -3.13918 -0.96896 1.16696 -3.10432 0.96768 3.10360 -1.16768 3.14092 -1.00635 1.00556 0.05682 -3.07894 -0.05646 3.07995 -0.00086 3.14119 -3.13052 -1.01436 1.03700 0.00058 -3.14143 -3.13512 1.04360 -1.03090 1.04930 -1.05516 -3.12967 -1.03728 3.14144 1.06694 -3.13923 1.06587 -1.06187 -1.01497 -3.09305 1.06239 1.01952 -1.05856 3.09689 -3.08324 -0.95628 1.08900 0.06455 2.19151 -2.04640 3.08222 0.95518 -1.09008 -0.06488 -2.19192 2.04600 -1.02633 1.02280 3.13998 2.11575 -2.11830 -0.00113 0.00433 -3.13717 -3.13770 0.00399 -1.03174 1.03084 3.14107 2.10974 -2.11085 -0.00062 3.14142 -0.00004 -0.00007 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.006946 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.137399e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 2 3 4 10 13 14 15 12 16 13 14 15 16 11 23 24 12 25 26 27 28 17 18 19 20 29 30 31 32 33 34 35 36 37 21 22 38 39 40 41 42 1.7557 1.7558 1.7401 1.8788 1.3997 1.3997 1.4081 1.4891 1.4036 1.2522 1.2522 1.246 1.2561 1.5508 1.1063 1.1063 1.5306 1.1061 1.1062 1.1059 1.1059 1.5079 1.5079 1.5093 1.5009 1.0992 1.1034 1.1042 1.0992 1.1034 1.1042 1.1038 1.1038 1.0993 1.5147 1.3618 1.1048 1.1048 1.1031 1.0953 1.0954 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 12 1 1 1 11 11 23 10 10 10 12 12 25 5 5 5 11 11 27 2 2 6 3 3 7 4 4 8 5 5 9 13 13 13 29 29 30 14 14 14 32 32 33 15 15 15 35 35 36 16 16 21 20 20 20 38 38 39 20 20 41 1 1 1 1 1 1 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 3 4 10 4 10 10 13 14 15 16 11 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 6 17 17 7 18 18 8 19 19 9 20 20 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 21 22 22 38 39 40 39 40 40 41 42 42 96.831 111.6313 114.7995 111.6612 114.7353 107.0986 124.0772 124.0635 129.6094 115.5535 113.8736 106.7835 106.7442 110.6124 110.6108 107.9421 110.146 110.807 110.8276 108.9104 108.8888 107.1809 106.7853 108.7768 108.7493 112.1627 112.1541 108.1171 121.8655 111.1849 126.9488 121.8596 111.1835 126.956 122.3348 110.4417 127.2234 122.268 111.1565 126.5754 110.2148 110.0353 109.3375 110.3 109.9447 106.9485 110.2181 110.0371 109.3329 110.3031 109.94 106.9494 109.7262 109.7285 110.109 107.09 110.065 110.0724 118.9752 117.068 123.9567 111.0185 111.0138 110.7297 106.4291 108.7591 108.7561 121.393 120.468 118.139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 10 2 4 10 2 3 10 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 16 16 16 12 12 1 1 1 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 5 5 9 9 16 16 16 22 22 22 16 16 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 13 13 14 14 15 15 12 12 12 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 13 13 13 14 14 14 15 15 15 11 23 24 11 23 24 11 23 24 6 17 7 18 8 19 11 27 28 9 20 12 25 26 12 25 26 12 25 26 5 27 28 5 27 28 5 27 28 29 30 31 29 30 31 32 33 34 32 33 34 35 36 37 35 36 37 21 22 21 22 38 39 40 38 39 40 41 42 41 -178.1057 65.3157 -56.8017 178.3724 -65.0727 57.0197 53.6831 -53.4848 -179.8701 -55.4919 66.8925 -177.8462 55.4319 177.8163 -66.9224 179.9672 -57.6484 57.613 3.2619 -176.4368 -3.2155 176.4632 -0.0099 179.9393 -179.3922 -58.1455 59.3868 0.0323 -179.9895 -179.6257 59.7968 -59.0619 60.1201 -60.4574 -179.3161 -59.4236 179.999 61.1402 -179.8692 61.0597 -60.8365 -58.1581 -177.2292 60.8746 58.4081 -60.663 177.4408 -176.7377 -54.8806 62.3012 3.5824 125.4395 -117.3787 176.6846 54.8203 -62.3609 -3.6569 -125.5213 117.2975 -58.7371 58.666 179.9698 121.209 -121.3879 -0.0841 0.2392 -179.7549 -179.7837 0.2222 -59.1166 59.0588 179.9676 120.8771 -120.9475 -0.0387 179.9904 -0.0015 -0.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2197999999998 AuxInfo=1/0/N:22,21,17,18,19,11,12,10,20,13,14,15,16,6,7,8,9,5,2,3,4,1/E:(3,4,5)(10,11,12)(14,15,16)(19,20,21)/CRV:1.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1,17.1/rA:42SiOOOOO1O1O1O1CCCC3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s10;s5s11;s2s6;s3s7;s4s8;s5s9;s13;s14;s15;s16;s20;s20;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74952 1.22058 0.89655 1.08314 0.84323 0.06973 1.97770 1.97317 1.97143 0.00872 0.01165 0.01334 0.47539 0.40114 0.37022 0.10815 0.04086 0.10604 1.13216 0.85961 0.92192 0.91662 1.22919 1.03112 1.24900 0.51139 0.21533 0.47087 1.13216 0.85961 0.92196 0.91648 1.22899 1.03106 1.24935 0.51085 0.21524 0.47106 1.13219 0.85956 0.92449 0.92327 1.03403 1.22826 1.24110 0.21116 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9.148780 1.104198 7.002882 6.091002 9.861788 9.323269 11.147376 5.555971 6.551714 5.262050 6.292231 8.065695 7.285806 1.804307 1.773992 0.000000 4.928719 5.947611 3.344317 5.549054 7.400945 7.940941 2.641631 5.692170 9.047282 5.648860 5.841390 6.881153 7.333986 2.151230 5.876439 8.524026 8.156660 1.099193 6.894146 9.221364 8.825530 10.397495 6.695711 5.324353 6.429710 4.987182 6.651798 7.798113 9.209380 7.976177 8.083424 0.000000 4.348065 4.915144 2.634307 5.420823 6.601606 7.081379 3.200708 5.491329 8.561652 5.182660 5.071034 6.283795 6.294145 2.152092 5.849688 7.840324 6.907341 1.103379 7.135735 8.389043 7.767374 9.649898 6.233209 5.207676 5.395441 4.166000 6.333285 7.207043 7.976775 6.553850 6.881020 1.807578 0.000000 4.345500 4.988819 2.681104 4.883872 7.852606 7.141314 3.152918 4.403896 9.717252 5.607186 5.955103 7.260818 6.370006 2.143750 4.911047 9.126330 7.001663 1.104210 6.090233 9.844173 9.327164 11.116895 6.552172 5.555465 6.301441 5.254363 7.264615 8.058776 8.082477 6.877657 6.740808 1.804262 1.774005 0.000000 4.330331 5.453604 5.007371 2.651725 8.937202 5.724586 4.675379 3.174697 9.911408 5.177457 6.678554 7.561295 5.956291 5.094027 2.149606 9.979136 7.151752 6.206178 1.103772 11.300743 11.478460 12.413242 5.194863 4.877621 7.163662 6.936754 7.428671 7.639838 7.735919 7.861336 6.968990 6.589856 7.080465 6.049417 0.000000 4.330465 5.007872 5.453264 2.651205 8.939887 4.686170 5.716027 3.175578 9.921689 5.178309 6.679739 7.564936 5.099058 5.952139 2.149623 9.985575 6.209144 7.149178 1.103756 11.305739 11.478407 12.421473 4.880440 5.194001 6.939811 7.161279 7.644345 7.433637 6.594937 7.082933 6.049175 7.731666 7.859637 6.968402 1.775566 0.000000 4.972589 5.584643 5.583857 3.345218 10.026023 5.864194 5.852519 2.641301 11.208743 6.219907 7.657400 8.718462 5.938730 5.932671 2.151114 11.165943 6.843097 6.838995 1.099315 12.421043 12.451843 13.599323 6.181906 6.179695 7.927406 7.922569 8.760322 8.762650 7.376298 7.653524 6.416973 7.369737 7.651108 6.415234 1.805382 1.805450 0.000000 7.064700 7.249978 6.928329 8.671392 2.694118 7.974889 7.292794 10.098246 4.095132 6.003777 4.478888 4.082695 7.739803 7.121155 9.900394 2.890731 8.300534 7.525126 11.050916 2.171417 1.104773 3.266865 6.559595 6.320312 4.447644 4.089006 4.472993 4.807469 8.814512 7.616762 9.108850 7.861042 6.829464 8.442773 11.003039 11.142804 11.990968 0.000000 7.079483 6.943195 7.276069 8.682145 2.696859 7.280353 8.008512 10.116552 4.093088 6.010414 4.488770 4.084288 7.122318 7.773112 9.913827 2.890256 7.530438 8.338673 11.060476 2.171365 1.104781 3.267194 6.316675 6.568864 4.092789 4.471008 4.812471 4.463948 7.857292 6.841491 8.453848 8.855686 7.656491 9.144840 11.152011 11.008184 12.002302 1.769595 0.000000 8.575128 8.577948 8.579402 10.178115 3.835552 9.032089 9.046092 11.628596 4.619238 7.445345 5.911378 5.323778 8.861688 8.869702 11.424984 3.525060 9.272160 9.278704 12.561856 2.166534 1.103120 2.667580 7.833747 7.836829 5.707461 5.713097 5.790796 5.787958 9.628972 8.538551 10.161073 9.639262 8.542618 10.165010 12.562436 12.562359 13.515260 1.794781 1.794754 0.000000 9.818183 10.072578 10.059222 11.234316 4.540390 10.142773 10.122923 12.997949 3.971540 8.338443 6.954069 5.871204 10.247514 10.225871 12.584194 3.463980 10.858811 10.828136 13.527285 2.146641 2.796916 1.095255 8.554107 8.545654 6.961939 6.956495 6.080510 6.088950 11.106571 10.284774 11.823272 11.069671 10.251895 11.795365 13.407533 13.415000 14.558235 3.568423 3.569071 2.464738 0.000000 9.214345 9.688679 9.668273 10.436532 4.004040 9.515850 9.477996 12.405778 2.544802 7.533395 6.355493 5.009136 9.819262 9.782999 11.830923 2.629672 10.640309 10.592611 12.608942 2.137152 3.532446 1.095441 7.623998 7.608720 6.547438 6.536741 5.036845 5.052219 10.859806 10.240725 11.618150 10.800949 10.191785 11.576090 12.411108 12.422588 13.678558 4.182506 4.182756 3.759325 1.879160 0.000000 0.3651859 0.1066937 0.0973267 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 12564 LenP2D= 37352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.77D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1396.54067804399 -1396.40611439569 0.134563648306 -1396.97676721602 -0.570652820335 -1396.86433087477 0.112436341258 -1397.18696155699 -0.322630682228 -1397.25951700617 -0.072555449179 -1397.26139122007 -0.001874213897 -1397.26207911645 -0.000687896380 -1397.26210844556 -0.000029329112 -1397.26211354583 -0.000005100265 -1397.26192450072 0.000189045106 -1397.26192458287 -0.000000082149 -1397.26192453802 0.000000044854 -1397.26192522145 -0.000000683440 -1397.26192525092 -0.000000029460 -1397.26192525150 -0.000000000584 -1397.26192525151 -0.000000000007 -1397.26192525155 -0.000000000044 -1397.26192525 18 1.392867365535e+03 -7.312662117549e+03 2.508198473371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.44706087e-02 -2.75201074e-02 1.24317163e+00 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 14 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043203514 -0.000965866 -0.029192803 -0.002378848 0.003740419 0.020832586 -0.002245540 -0.004007634 0.020741523 0.000439540 0.000209666 -0.013439643 0.000036980 -0.000696749 0.024494058 0.003866393 0.002573231 -0.040280965 0.003846495 -0.002350421 -0.040173345 0.000214408 -0.000127301 0.039833955 -0.002131546 0.001172976 -0.048743768 -0.002247230 0.000166021 -0.005995779 0.000905765 0.000249492 0.010930096 -0.028596341 -0.000201762 -0.013675622 -0.004173730 -0.028217518 0.038208495 -0.003707882 0.028261490 0.038364194 -0.028726767 0.000304633 -0.040891716 0.022211010 -0.000807601 0.038175738 -0.000305302 -0.009870984 -0.003077144 0.000712457 0.009827924 -0.002952081 -0.010202095 0.000651685 0.002264486 -0.004246545 -0.000125333 0.004979895 -0.000828999 -0.000016190 0.003922178 0.018642513 0.000280142 -0.004469435 -0.002862174 -0.006003567 -0.004094604 -0.002464831 0.006212957 -0.004010067 0.001130218 -0.005872716 0.002780596 0.001144057 0.005762642 0.003188992 0.000257955 0.004075544 -0.007001762 0.000506168 -0.003648995 -0.007196182 0.000193478 -0.004449361 -0.001644629 0.001951261 0.002752501 0.007624982 -0.002940142 0.003175168 0.006861775 0.000210087 0.004481241 -0.001621848 0.001675269 -0.002962978 0.007612193 -0.003195194 -0.003098190 0.006762245 0.003565410 0.002405214 -0.006967196 0.003411799 -0.002669810 -0.006889598 -0.004541456 -0.000028724 0.001270316 -0.006301732 0.002740266 0.002723567 -0.006317811 -0.003074203 0.002595286 0.005974938 0.000044040 0.000906898 0.005517360 -0.000067217 0.004681492 -0.001202910 0.000175870 -0.007437359 0.048743768 0.013698394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1397.29446033463 -1397.29449531308 -0.000034978453 -1397.29449377225 0.000001540837 -1397.29449559830 -0.000001826056 -1397.29449561473 -0.000000016427 -1397.29449563396 -0.000000019232 -1397.29449563405 -0.000000000085 -1397.29449563413 -0.000000000085 -1397.29449563410 0.000000000030 -1397.29449563 9 1.391196540125e+03 -7.232394023432e+03 2.469615950850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.572556 -18.807848 -18.805650 -18.805617 -18.804629 -18.777840 -18.777789 -18.775573 -18.758152 -10.052686 -10.052635 -10.050597 -10.027677 -9.960356 -9.934694 -9.921695 -9.916948 -9.916910 -9.915404 -9.915084 -9.910977 -9.898265 -5.185742 -3.597955 -3.597488 -3.593838 -1.019014 -1.012506 -1.008606 -1.006785 -0.941035 -0.929511 -0.928637 -0.928597 -0.748905 -0.732525 -0.702765 -0.694819 -0.694018 -0.654150 -0.630330 -0.597343 -0.573225 -0.553758 -0.541396 -0.529745 -0.491976 -0.452862 -0.452798 -0.448425 -0.442546 -0.440560 -0.433104 -0.430928 -0.424006 -0.421588 -0.414792 -0.412741 -0.410437 -0.406355 -0.396134 -0.384826 -0.378074 -0.374296 -0.370848 -0.367902 -0.357866 -0.357125 -0.352075 -0.351791 -0.350707 -0.345851 -0.340889 -0.333279 -0.324119 -0.322425 -0.312056 -0.303912 -0.292523 -0.286928 -0.284663 -0.283174 -0.259307 -0.247029 -0.240109 -0.239439 -0.238966 -0.228125 -0.087290 -0.070280 -0.064345 -0.059833 -0.008471 0.021706 0.023755 0.031020 0.048572 0.069593 0.091447 0.092925 0.097415 0.102159 0.107590 0.114958 0.116368 0.120942 0.127038 0.127703 0.133739 0.135217 0.138014 0.142347 0.151356 0.153206 0.158605 0.159934 0.162233 0.163672 0.167343 0.169883 0.172590 0.172886 0.176360 0.179190 0.183648 0.201761 0.209242 0.222155 0.228913 0.229845 0.232749 0.235624 0.238341 0.243347 0.250018 0.250571 0.256645 0.258480 0.260712 0.263736 0.270521 0.274128 0.276533 0.283687 0.293157 0.299868 0.304657 0.310008 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-0.39681 -0.42020 -0.00241 0.07137 -0.92101 -0.84722 0.46675 -0.42312 -0.01846 -0.01813 -1.05256 0.02852 0.09293 -0.02713 0.16510 0.06887 -0.11411 -0.00047 -0.02169 -0.00090 0.13789 -0.66160 0.06569 0.00061 -1.54414 -0.91534 1.65426 -0.20424 0.29406 0.01689 -1.09687 -0.00235 0.00644 -0.12216 0.57887 0.01927 -0.04867 0.63120 -0.38089 -0.61773 -0.32195 0.00291 0.32104 0.01909 0.63363 -0.03461 0.27560 -0.00864 -0.26073 -0.47204 -0.18395 -0.00486 0.03733 0.76960 -0.02458 0.00288 -0.20652 -0.60327 -0.37119 -0.34618 -0.41015 -0.00556 0.00107 0.03382 0.00307 -0.00192 0.00552 0.00028 0.03493 -0.00586 -0.01613 -0.12710 -0.01082 -0.43090 0.00236 -0.00218 -1.36887 -1.80911 -2.78928 -0.00464 0.65880 0.55544 1.55536 -0.09654 -0.02671 0.00274 0.03801 0.00196 -0.10139 0.30638 -0.26262 0.43594 -0.01720 -0.00031 -0.02223 0.00730 -0.08156 -0.01679 -0.00620 -0.00061 0.02441 -0.07286 -0.02203 0.00003 -0.00002 0.00616 0.10618 -0.02025 0.08527 -0.00383 0.00234 0.00532 0.00623 0.05155 -0.02776 0.00216 -0.01623 0.00123 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74956 1.22053 0.89733 1.08273 0.85127 0.12244 1.97580 1.96998 1.97074 0.00972 0.01303 0.01308 0.45133 0.36880 0.37332 0.12121 0.09369 0.08461 1.13231 0.85949 0.93138 0.93155 1.22111 1.00779 1.22061 0.51228 0.24144 0.48238 1.13231 0.85949 0.93138 0.93159 1.22102 1.00837 1.22009 0.51199 0.24177 0.48239 1.13228 0.85954 0.92752 0.92943 1.01197 1.21926 1.22537 0.24753 0.51586 0.49436 1.13241 0.85926 0.95080 0.90382 0.97767 1.25436 1.18083 0.16423 0.46826 0.38445 1.13255 0.85914 0.97710 0.86090 1.00944 1.28857 1.07517 0.37252 0.43393 0.23351 1.13255 0.85914 0.97711 0.86090 1.00898 1.28712 1.07708 0.37248 0.43285 0.23462 1.13256 0.85913 0.98011 0.85588 1.27083 0.99800 1.10242 0.40933 0.37093 0.23579 1.13253 0.85916 0.97619 0.85579 1.30337 1.02241 1.04959 0.45010 0.38359 0.21422 1.17417 0.81430 0.69959 0.81494 0.87123 0.94427 0.90685 0.17513 0.30751 0.21628 1.17426 0.81423 0.72167 0.62706 0.83605 0.94299 0.88859 0.04203 0.16504 0.12232 1.17443 0.81411 0.74687 0.62768 0.74570 0.97994 0.85157 0.01344 0.21819 0.09175 1.17474 0.81405 0.81654 0.22411 0.70884 0.80071 0.89599 0.15130 0.06172 0.05559 1.17474 0.81405 0.81654 0.22407 0.70824 0.79970 0.89761 0.15122 0.06207 0.05523 1.17475 0.81406 0.81652 0.22367 0.78629 0.70156 0.91589 0.07153 0.15004 0.04266 1.17464 0.81391 0.80709 0.26016 0.83352 0.73156 0.87697 0.10305 0.17246 0.06510 1.17417 0.81433 0.72770 0.71268 0.93947 0.91845 0.88893 0.21466 0.17932 0.16270 1.17417 0.81433 0.72770 0.71269 0.93989 0.91941 0.88754 0.21499 0.18010 0.16162 1.17417 0.81433 0.72780 0.71313 0.92911 0.94124 0.87580 0.18970 0.21526 0.15534 1.17446 0.81404 0.76405 0.36218 0.90965 0.76595 0.88905 -0.05857 0.21808 -0.18136 1.17420 0.81430 0.72487 0.72516 0.93880 0.93190 0.85948 0.21526 0.23161 0.13981 1.17446 0.81417 0.75859 0.63983 0.93331 0.70481 0.96184 0.13795 0.24610 0.25960 0.50132 0.20676 0.50130 0.20705 0.51117 0.26470 0.51120 0.26509 0.51142 0.25779 0.51155 0.25807 0.50527 0.24994 0.50202 0.24638 0.50057 0.23766 0.50527 0.24992 0.50204 0.24642 0.50056 0.23762 0.50151 0.24235 0.50153 0.24245 0.50538 0.25028 0.50649 0.25376 0.50651 0.25382 0.51022 0.27405 0.51282 0.25797 0.50726 0.23687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Si O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.630829 -0.540336 -0.540381 -0.563128 -0.276092 -0.242837 -0.242825 -0.214972 -0.246935 -0.924273 -0.334215 -0.263687 0.296413 0.296522 0.303019 0.161541 -0.732400 -0.732437 -0.735884 0.342476 -0.755405 -0.630655 0.291918 0.291652 0.224128 0.223708 0.230798 0.230386 0.244787 0.251600 0.261778 0.244804 0.251540 0.261827 0.256142 0.256019 0.244342 0.239746 0.239670 0.215731 0.229212 0.255875 0.00000 -4.22128088e-02 -2.12802856e-02 1.14655468e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1073 -0.0541 2.9143 2.9167 -132.4708 -133.6778 -133.7658 -0.2224 18.8545 -0.0677 0.8340 -0.3730 -0.4610 -0.2224 18.8545 -0.0677 89.0188 -0.4847 2.4430 -22.2769 -1.4130 9.0057 -37.7000 0.7755 58.9393 0.8175 -9997.7349 -2373.0310 -1363.1764 12.3652 714.7009 22.3743 0.1599 92.6310 1.4721 -2213.1488 -2023.6051 -548.8950 -6.7315 -130.2711 3.6224 0 -1397.2944956 3.567E-9 2.531E-5 0.6200544,-0.2773181,-0.3427363,-0.1653502,14.0178759,-0.0503163 C01 [X(C13H20O8Si1)] -0.0422128 -0.0212803 1.1465547 @ 0.000082455 -0.000001597 0.000116615 -0.000024867 0.000033532 -0.000031916 -0.000012180 -0.000028767 -0.000023868 -0.000001283 -0.000035211 -0.000062487 0.000081247 -0.000011245 0.000031258 -0.000001689 0.000006746 0.000012370 0.000009902 -0.000006094 0.000008548 0.000007247 -0.000038066 0.000008508 0.000001285 -0.000009091 0.000018621 0.000003460 0.000000345 0.000002379 0.000015886 0.000000980 -0.000018910 -0.000066635 0.000004310 -0.000049198 0.000006950 -0.000051387 -0.000021724 -0.000022218 0.000047899 -0.000023800 -0.000045481 0.000113480 0.000016864 -0.000058172 0.000023124 -0.000029635 -0.000004153 0.000014104 0.000022637 0.000000938 -0.000011939 0.000021190 0.000011764 -0.000038478 -0.000022229 0.000024203 -0.000005789 0.000014711 -0.000005122 0.000000399 -0.000004009 -0.000023301 0.000000134 0.000002229 -0.000012816 -0.000010463 0.000002539 -0.000011293 0.000010037 0.000001563 0.000004294 -0.000005259 0.000006398 0.000003911 0.000005596 0.000006793 0.000006819 0.000001649 -0.000000846 0.000005265 -0.000005692 0.000001692 0.000001948 -0.000007922 -0.000007377 0.000001871 0.000000389 -0.000000282 -0.000003390 -0.000002049 -0.000002470 0.000003929 0.000008639 -0.000009169 0.000003809 0.000002892 0.000000009 -0.000001045 0.000000690 -0.000005211 0.000004583 0.000003272 0.000010769 -0.000003337 -0.000003120 -0.000003864 -0.000008586 -0.000002987 0.000004998 -0.000002792 0.000001785 0.000002068 -0.000002736 -0.000002898 0.000003487 0.000009096 -0.000000174 0.000003333 0.000011212 -0.000000086 0.000000947 0.000009021 -0.000001687 -0.000003527 312.2197999999998 AuxInfo=1/0/N:22,21,17,18,19,11,12,10,20,13,14,15,16,6,7,8,9,5,2,3,4,1/E:(3,4,5)(10,11,12)(14,15,16)(19,20,21)/CRV:1.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1,17.1/rA:42SiOOOOO1O1O1O1CCCC3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s10;s5s11;s2s6;s3s7;s4s8;s5s9;s13;s14;s15;s16;s20;s20;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000103966 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H20O8Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2197999999998 0 1 AuxInfo=1/0/N:22,21,17,18,19,11,12,10,20,13,14,15,16,6,7,8,9,5,2,3,4,1/E:(3,4,5)(10,11,12)(14,15,16)(19,20,21)/CRV:1.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1,17.1/rA:42SiOOOOO1O1O1O1CCCC3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s10;s5s11;s2s6;s3s7;s4s8;s5s9;s13;s14;s15;s16;s20;s20;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23210.inp" -scrdir="/scratch/" chk=000103966-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 000103966 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 28 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000026 0.024325 0.005473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.874221e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.2870471574 268 620 268 88 88 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2197999999998 AuxInfo=1/0/N:22,21,17,18,19,11,12,10,20,13,14,15,16,6,7,8,9,5,2,3,4,1/E:(3,4,5)(10,11,12)(14,15,16)(19,20,21)/CRV:1.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1,17.1/rA:42SiOOOOO1O1O1O1CCCC3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s10;s5s11;s2s6;s3s7;s4s8;s5s9;s13;s14;s15;s16;s20;s20;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755735 0.000000 1.755844 2.626583 0.000000 1.740148 2.891927 2.892530 0.000000 5.302356 5.746497 5.741709 6.695529 0.000000 3.070340 2.319030 4.623083 3.482621 5.966650 0.000000 3.069933 4.622931 2.318942 3.478197 5.965702 6.089481 0.000000 3.197003 3.439505 3.437376 2.326451 8.496428 4.581779 4.569935 0.000000 6.961841 7.631949 7.613525 8.029893 2.330319 7.375131 7.340245 10.107772 0.000000 1.878779 3.062615 3.061608 2.912116 3.811418 3.418474 3.420445 4.938538 5.173583 0.000000 2.879753 3.536427 3.534484 4.313118 2.424171 4.074670 4.078271 6.075985 4.229491 1.550756 0.000000 4.243825 4.967629 4.960781 5.436174 1.489071 5.030254 5.023023 7.415374 2.731043 2.526408 1.530638 0.000000 2.792089 1.399716 3.997484 3.537823 6.068622 1.252217 5.837193 4.151031 7.789071 3.628159 4.083553 5.297891 0.000000 2.791994 3.997466 1.399693 3.536296 6.063894 5.837318 1.252216 4.143294 7.756495 3.628248 4.083660 5.288600 5.337979 0.000000 2.852254 3.540531 3.539901 1.408121 8.044554 4.232348 4.222938 1.246047 9.435945 4.298325 5.635603 6.824616 4.132161 4.127185 0.000000 6.594881 7.091612 7.079580 7.877095 1.403593 7.085957 7.068020 9.790260 1.256102 4.965009 3.727753 2.447551 7.315932 7.296745 9.257616 0.000000 4.092544 2.399715 4.938518 4.852623 6.979771 2.472253 7.021691 4.900955 8.823097 5.030392 5.231702 6.445730 1.507947 6.335319 5.182526 8.222071 0.000000 4.092548 4.938504 2.399676 4.852468 6.971411 7.021795 2.472330 4.894823 8.782150 5.029477 5.229759 6.433275 6.335307 1.507947 5.179505 8.196388 7.093001 0.000000 4.106010 4.905775 4.905222 2.396922 9.007051 5.098262 5.087917 2.471000 10.127811 5.195652 6.669975 7.670549 5.276608 5.271480 1.509280 10.116100 6.355458 6.352266 0.000000 7.673722 7.979864 7.970765 9.092022 2.396521 8.116226 8.106070 10.857446 2.465191 6.203167 4.807469 3.770993 8.209424 8.196340 10.438312 1.500870 8.922853 8.903517 11.397127 0.000000 7.532391 7.611440 7.612879 9.109871 2.741250 8.043041 8.056842 10.623906 3.787549 6.351936 4.824886 4.227027 7.913208 7.921086 10.375868 2.597942 8.430443 8.436757 11.486811 1.514654 0.000000 8.943598 9.292180 9.277271 10.295425 3.641509 9.290993 9.267083 12.137712 2.876294 7.386352 6.064527 4.884123 9.465300 9.440438 11.663880 2.442816 10.181685 10.147589 12.554576 1.361826 2.540287 0.000000 2.440088 3.308972 3.955098 3.057150 4.138703 2.866343 4.372781 5.191139 5.202936 1.106289 2.199236 2.782553 3.445550 4.628357 4.423317 5.151470 4.897941 6.055639 5.132355 6.459436 6.740548 7.568737 0.000000 2.439561 3.955427 3.307405 3.056232 4.136557 4.371589 2.867598 5.188592 5.187044 1.106336 2.199252 2.776928 4.628192 3.444786 4.421393 5.142640 6.056158 4.896289 5.130369 6.454074 6.743704 7.558598 1.789394 0.000000 3.089561 3.148959 3.820411 4.629105 2.632828 3.586084 4.875901 6.170874 4.624327 2.201604 1.106142 2.159590 3.478243 4.651791 5.863548 3.966543 4.436065 5.686276 6.990381 4.853733 4.665854 6.149786 2.555205 3.118724 0.000000 3.083529 3.812013 3.139788 4.625360 2.634606 4.865575 3.592301 6.162670 4.614795 2.201878 1.106158 2.159324 4.642040 3.475906 5.857935 3.961761 5.676956 4.430124 6.986504 4.851492 4.672199 6.143083 3.118870 2.559879 1.780448 0.000000 4.575571 5.609165 5.164085 5.579977 2.121440 5.765565 4.712521 7.648881 2.668519 2.808106 2.200687 1.105911 6.070514 5.210102 6.969932 2.702817 7.312504 6.367620 7.696221 4.090003 4.728270 5.057225 3.166083 2.602484 3.099055 2.532051 0.000000 4.578631 5.178521 5.606157 5.581279 2.121115 4.728062 5.755839 7.654291 2.685461 2.806184 2.200608 1.105947 5.228865 6.062392 6.972973 2.711477 6.391539 7.302646 7.697574 4.094897 4.724644 5.067366 2.606526 3.154586 2.533628 3.098886 1.790758 0.000000 4.928752 3.344349 5.947557 5.549939 7.409553 2.641414 7.940865 5.700313 9.097330 5.649410 5.842558 6.895012 2.151191 7.333963 5.881086 8.554390 1.099196 8.156570 6.899351 9.243688 8.815670 10.438739 5.325708 6.696102 4.989632 6.420296 7.811059 6.677886 0.000000 4.348456 2.634765 4.914404 5.421004 6.612475 3.200262 7.082318 5.494850 8.603514 5.185163 5.074986 6.298180 2.152078 6.294066 5.851407 7.868069 1.103388 6.906263 7.137834 8.410887 7.763605 9.686036 5.211145 6.235211 4.175677 5.386839 7.217339 6.359951 1.807553 0.000000 4.345009 2.680738 4.989683 4.882407 7.860313 3.153320 7.140159 4.409038 9.752512 5.607396 5.956993 7.271358 2.143799 6.370175 4.912228 9.148780 1.104198 7.002882 6.091003 9.861788 9.323268 11.147375 5.555971 6.551715 5.262049 6.292232 8.065695 7.285806 1.804307 1.773992 0.000000 4.928719 5.947611 3.344317 5.549054 7.400945 7.940942 2.641631 5.692171 9.047281 5.648860 5.841390 6.881153 7.333986 2.151230 5.876439 8.524026 8.156660 1.099193 6.894146 9.221364 8.825529 10.397495 6.695711 5.324353 6.429710 4.987182 6.651798 7.798113 9.209380 7.976177 8.083425 0.000000 4.348064 4.915144 2.634307 5.420822 6.601606 7.081379 3.200709 5.491330 8.561652 5.182660 5.071033 6.283795 6.294144 2.152092 5.849688 7.840324 6.907340 1.103379 7.135735 8.389044 7.767373 9.649898 6.233208 5.207676 5.395440 4.166000 6.333285 7.207042 7.976775 6.553849 6.881020 1.807579 0.000000 4.345499 4.988819 2.681103 4.883871 7.852606 7.141314 3.152917 4.403896 9.717251 5.607186 5.955102 7.260818 6.370005 2.143750 4.911047 9.126329 7.001663 1.104210 6.090232 9.844173 9.327164 11.116895 6.552171 5.555465 6.301440 5.254362 7.264614 8.058776 8.082477 6.877656 6.740808 1.804263 1.774006 0.000000 4.330331 5.453604 5.007371 2.651726 8.937202 5.724587 4.675379 3.174697 9.911408 5.177457 6.678554 7.561295 5.956291 5.094028 2.149606 9.979136 7.151752 6.206178 1.103772 11.300743 11.478460 12.413241 5.194863 4.877620 7.163662 6.936754 7.428671 7.639838 7.735919 7.861336 6.968990 6.589856 7.080465 6.049417 0.000000 4.330465 5.007872 5.453264 2.651205 8.939886 4.686170 5.716027 3.175578 9.921688 5.178309 6.679738 7.564936 5.099058 5.952139 2.149623 9.985575 6.209144 7.149178 1.103756 11.305738 11.478406 12.421472 4.880439 5.194000 6.939810 7.161279 7.644345 7.433637 6.594937 7.082933 6.049174 7.731666 7.859637 6.968402 1.775566 0.000000 4.972589 5.584643 5.583857 3.345218 10.026022 5.864194 5.852519 2.641301 11.208742 6.219907 7.657399 8.718462 5.938730 5.932672 2.151113 11.165943 6.843096 6.838995 1.099315 12.421042 12.451843 13.599323 6.181906 6.179695 7.927406 7.922569 8.760322 8.762649 7.376298 7.653524 6.416973 7.369737 7.651108 6.415234 1.805382 1.805450 0.000000 7.064700 7.249978 6.928330 8.671392 2.694118 7.974889 7.292794 10.098246 4.095132 6.003777 4.478889 4.082695 7.739803 7.121155 9.900394 2.890731 8.300534 7.525126 11.050916 2.171418 1.104772 3.266865 6.559595 6.320313 4.447645 4.089006 4.472993 4.807469 8.814512 7.616762 9.108850 7.861042 6.829464 8.442773 11.003039 11.142804 11.990968 0.000000 7.079483 6.943195 7.276069 8.682145 2.696859 7.280353 8.008513 10.116552 4.093089 6.010415 4.488771 4.084288 7.122318 7.773111 9.913827 2.890255 7.530438 8.338673 11.060476 2.171365 1.104781 3.267194 6.316675 6.568865 4.092789 4.471009 4.812471 4.463948 7.857292 6.841491 8.453848 8.855686 7.656491 9.144840 11.152011 11.008183 12.002302 1.769595 0.000000 8.575128 8.577948 8.579402 10.178115 3.835552 9.032089 9.046092 11.628595 4.619238 7.445345 5.911378 5.323777 8.861688 8.869701 11.424984 3.525060 9.272160 9.278704 12.561855 2.166535 1.103120 2.667581 7.833747 7.836830 5.707461 5.713097 5.790796 5.787958 9.628971 8.538550 10.161072 9.639262 8.542618 10.165009 12.562436 12.562358 13.515259 1.794780 1.794754 0.000000 9.818183 10.072578 10.059222 11.234316 4.540390 10.142773 10.122924 12.997949 3.971541 8.338443 6.954069 5.871203 10.247514 10.225870 12.584194 3.463979 10.858811 10.828136 13.527285 2.146640 2.796917 1.095255 8.554106 8.545654 6.961940 6.956495 6.080510 6.088950 11.106571 10.284774 11.823272 11.069671 10.251895 11.795365 13.407533 13.414999 14.558234 3.568423 3.569071 2.464738 0.000000 9.214345 9.688679 9.668273 10.436531 4.004039 9.515850 9.477996 12.405778 2.544802 7.533394 6.355493 5.009135 9.819261 9.782999 11.830922 2.629672 10.640308 10.592611 12.608942 2.137151 3.532446 1.095440 7.623998 7.608720 6.547438 6.536740 5.036844 5.052219 10.859805 10.240725 11.618149 10.800949 10.191785 11.576089 12.411108 12.422587 13.678557 4.182506 4.182756 3.759325 1.879160 0.000000 C13H20O8Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2197999999998 AuxInfo=1/0/N:22,21,17,18,19,11,12,10,20,13,14,15,16,6,7,8,9,5,2,3,4,1/E:(3,4,5)(10,11,12)(14,15,16)(19,20,21)/CRV:1.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1,17.1/rA:42SiOOOOO1O1O1O1CCCC3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;;s1;s10;s5s11;s2s6;s3s7;s4s8;s5s9;s13;s14;s15;s16;s20;s20;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3651858 0.1066937 0.0973267 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= 15576 NPrTT= 78336 LenC2= 12564 LenP2D= 37352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.77D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1396.58731370700 -1396.35096412024 0.236349586759 -1396.97298296444 -0.622018844203 -1396.83418160853 0.138801355914 -1397.23376133910 -0.399579730570 -1397.28899100175 -0.055229662654 -1397.29333641649 -0.004345414736 -1397.29442651024 -0.001090093751 -1397.29448114639 -0.000054636153 -1397.29449044919 -0.000009302797 -1397.29449444534 -0.000003996151 -1397.29449371487 0.000000730464 -1397.29449499395 -0.000001279079 -1397.29449525729 -0.000000263335 -1397.29449529316 -0.000000035870 -1397.29449529561 -0.000000002455 -1397.29449529575 -0.000000000134 -1397.29449529583 -0.000000000081 -1397.29449529579 0.000000000041 -1397.29449530 19 1.391196545265e+03 -7.232394057631e+03 2.469615969912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420023. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.72D+02 8.67D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.86D+02 3.20D+00. 126 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 4.60D-01 6.60D-02. 126 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.85D-04 9.53D-04. 85 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.56D-08 2.33D-05. 8 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.59D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 5.54D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 599 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.243 0.427 163.323 3.782 0.515 177.550 330.864 1.225 248.238 40.733 1.609 350.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3566.200S 2017-07-29T04:50:10.000+02:00 -65.57256 -18.80785 -18.80565 -18.80562 -18.80463 -18.77784 -18.77779 -18.77557 -18.75815 -10.05269 -10.05264 -10.05060 -10.02768 -9.96036 -9.93469 -9.92170 -9.91695 -9.91691 -9.91540 -9.91508 -9.91098 -9.89827 -5.18574 -3.59795 -3.59749 -3.59384 -1.01901 -1.01251 -1.00861 -1.00679 -0.94104 -0.92951 -0.92864 -0.92860 -0.74890 -0.73253 -0.70276 -0.69482 -0.69402 -0.65415 -0.63033 -0.59734 -0.57323 -0.55376 -0.54140 -0.52975 -0.49198 -0.45286 -0.45280 -0.44843 -0.44255 -0.44056 -0.43310 -0.43093 -0.42401 -0.42159 -0.41479 -0.41274 -0.41044 -0.40635 -0.39613 -0.38483 -0.37807 -0.37430 -0.37085 -0.36790 -0.35787 -0.35713 -0.35207 -0.35179 -0.35071 -0.34585 -0.34089 -0.33328 -0.32412 -0.32243 -0.31206 -0.30391 -0.29252 -0.28693 -0.28466 -0.28317 -0.25931 -0.24703 -0.24011 -0.23944 -0.23897 -0.22813 -0.08729 -0.07028 -0.06435 -0.05983 -0.00847 0.02171 0.02376 0.03102 0.04857 0.06959 0.09145 0.09292 0.09741 0.10216 0.10759 0.11496 0.11637 0.12094 0.12704 0.12770 0.13374 0.13522 0.13801 0.14235 0.15136 0.15321 0.15860 0.15993 0.16223 0.16367 0.16734 0.16988 0.17259 0.17289 0.17636 0.17919 0.18365 0.20176 0.20924 0.22215 0.22891 0.22984 0.23275 0.23562 0.23834 0.24335 0.25002 0.25057 0.25665 0.25848 0.26071 0.26374 0.27052 0.27413 0.27653 0.28369 0.29316 0.29987 0.30466 0.31001 0.32145 0.32971 0.35682 0.36382 0.36583 0.36865 0.36983 0.37387 0.37999 0.40273 0.41187 0.42588 0.43855 0.43956 0.44553 0.46160 0.47268 0.47654 0.48029 0.48881 0.49903 0.50452 0.51634 0.53780 0.55822 0.56266 0.57849 0.58959 0.59409 0.60342 0.60941 0.61358 0.63467 0.64162 0.64520 0.64732 0.68466 0.70737 0.71852 0.72245 0.74703 0.77629 0.79664 0.80815 0.82866 0.83213 0.84065 0.84638 0.85117 0.85978 0.86636 0.87072 0.87787 0.88374 0.89106 0.92995 0.93178 0.93580 0.96949 0.98148 0.99347 1.00183 1.01772 1.03391 1.04120 1.04416 1.04538 1.06750 1.07340 1.08006 1.08281 1.09215 1.09283 1.10121 1.11636 1.12076 1.13708 1.15876 1.19911 1.20696 1.21445 1.22672 1.23986 1.26955 1.34520 1.41109 1.54654 1.58572 1.62827 1.63533 1.65592 1.65679 1.73648 1.76614 4.93762 5.01062 5.02651 5.58846 22.31978 22.32849 22.34869 22.34918 22.50273 22.53829 22.59288 22.59517 22.60034 22.60496 22.62152 22.64534 22.68367 41.46448 41.46468 41.50144 41.50894 41.50963 41.51469 41.53324 41.55301 142.94414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Si O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.630820 -0.540340 -0.540371 -0.563128 -0.276091 -0.242842 -0.242819 -0.214974 -0.246935 -0.924278 -0.334214 -0.263686 0.296424 0.296511 0.303023 0.161539 -0.732402 -0.732434 -0.735884 0.342475 -0.755401 -0.630654 0.291920 0.291653 0.224125 0.223711 0.230798 0.230385 0.244787 0.251600 0.261778 0.244804 0.251539 0.261827 0.256142 0.256019 0.244342 0.239745 0.239669 0.215730 0.229212 0.255875 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 15 16 17 18 19 20 21 22 Si O O O O O O O O C C C C C C C C C C C C C 1.630820 -0.540340 -0.540371 -0.563128 -0.276091 -0.242842 -0.242819 -0.214974 -0.246935 -0.340705 0.113622 0.197498 0.296424 0.296511 0.303023 0.161539 0.025763 0.025736 0.020619 0.342475 -0.060257 -0.145567 0.00000 4.39292989e-02 2.12463747e-02 1.14648924e+00 2.30242900e+02 4.26996138e-01 1.63323261e+02 3.78231507e+00 5.15241762e-01 1.77550087e+02 -13.5878 -4.0085 -3.2057 -0.0009 -0.0004 -0.0004 6.9935 10.3126 13.2925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -13.5280 9.5645 10.6758 25.3337 30.6495 40.2618 42.7093 46.2277 51.4691 59.4361 64.4716 83.2962 84.7310 100.1376 100.9884 103.5812 119.8533 124.8097 128.4687 139.6346 156.9461 168.4702 173.6376 206.6279 207.4944 251.5829 263.4362 312.6058 337.1830 361.6123 380.8787 388.7024 393.1853 435.4751 504.0302 555.9649 556.1183 562.8447 563.2707 576.2995 601.1591 605.4804 627.0579 632.3484 666.0836 690.4036 749.3941 782.6878 783.9529 812.5233 824.5559 902.6113 908.7745 919.9271 924.5184 957.7260 989.5544 991.7412 994.1656 1003.3522 1006.2166 1031.8609 1034.3591 1043.5373 1044.8555 1044.8934 1052.9712 1082.6274 1113.2725 1165.9042 1181.2502 1196.8406 1226.1465 1242.2541 1260.1476 1287.2325 1293.6590 1327.6410 1376.3654 1383.4914 1383.5003 1384.3146 1394.5204 1414.4601 1426.8717 1448.7294 1449.4919 1450.1396 1450.5828 1450.6523 1450.7245 1455.5704 1468.5992 1472.1021 1483.2178 1609.1503 1633.2397 1640.5870 1653.6985 1660.6074 2989.9467 2998.3233 3003.4100 3008.8496 3008.8637 3009.2846 3010.9963 3048.0392 3069.8005 3073.6772 3084.5175 3096.8240 3096.8495 3097.9564 3098.0290 3104.1288 3144.8386 3145.6743 3145.7811 3216.4890 6.2629 4.5567 6.3570 4.5502 8.7137 3.8648 3.6496 3.7481 3.5750 4.7905 3.8740 4.9652 2.0382 1.0804 1.0847 1.0692 6.5223 5.0495 7.9312 8.9175 1.0896 9.6337 3.2514 2.8954 4.2023 7.0161 4.5688 4.4224 3.4920 3.7699 3.0440 3.6942 3.6106 4.5579 5.1012 2.9972 3.9880 3.0391 3.3060 3.8962 5.5033 6.6484 8.2694 1.5301 6.2259 7.5787 1.1917 7.0031 2.0734 7.4322 1.3433 6.5906 7.6214 7.6827 3.4497 2.8325 1.3184 1.9406 1.8329 1.7428 1.4080 4.2456 1.3612 1.6822 1.6875 1.6893 1.5055 2.9223 4.7543 1.2003 3.5640 3.8995 3.8917 1.3619 1.2185 3.1143 1.0778 1.4165 1.5156 1.2401 1.2400 1.2515 1.1672 1.2494 1.0842 1.0638 1.0564 1.0501 1.0553 1.0497 1.0582 1.0454 1.0711 1.0666 1.0887 11.3525 9.3365 9.2237 5.2029 9.9199 1.0360 1.0595 1.0577 1.0366 1.0367 1.0364 1.0570 1.1027 1.1050 1.0971 1.1054 1.0968 1.0968 1.1009 1.0971 1.0618 1.1017 1.1017 1.1016 1.1157 0.0007 0.0002 0.0004 0.0017 0.0048 0.0037 0.0039 0.0047 0.0056 0.0100 0.0095 0.0203 0.0086 0.0064 0.0065 0.0068 0.0552 0.0463 0.0771 0.1024 0.0158 0.1611 0.0578 0.0728 0.1066 0.2616 0.1868 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