Gaussian 09 GINC-KIMIK2074 CBGUSER 000262885 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.21269999999993 0 1 AuxInfo=1/0/N:15,6,7,14,11,12,9,10,4,5,13,8,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1/rA:33SiOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s4;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23416.inp" -scrdir="/scratch/" chk=000262885.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000262885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 28 16 16 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 27.9769284 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 4 5 6 7 5 13 13 8 16 17 18 19 20 21 22 23 24 25 9 10 11 26 12 27 14 28 14 29 15 30 31 32 33 1.8848 1.9184 1.8622 1.8566 1.4681 1.3701 1.2103 1.4907 1.1137 1.1171 1.11 1.1124 1.0996 1.1029 1.1019 1.0978 1.1106 1.1015 1.4087 1.4073 1.395 1.0915 1.3968 1.0869 1.3994 1.0886 1.3978 1.0886 1.493 1.0862 1.1008 1.1008 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 5 1 1 1 8 8 16 1 1 1 2 2 18 1 1 1 20 20 21 1 1 1 23 23 24 4 4 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 3 11 11 12 13 13 13 31 31 32 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 6 7 6 7 7 13 8 16 17 16 17 17 2 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 10 10 11 26 26 12 27 27 14 28 28 14 29 29 3 15 15 12 30 30 31 32 33 32 33 33 109.0844 111.559 109.6252 105.4653 109.1711 111.808 118.4203 112.7372 108.5074 106.6568 111.8575 111.1699 105.5218 119.2048 109.9879 110.0733 107.9717 100.0192 108.8862 112.434 110.9759 110.4751 107.9756 107.4415 107.3292 113.5469 109.3685 111.517 107.9931 107.6917 106.4208 120.4864 120.4831 119.028 120.2918 119.6663 120.0354 120.2885 119.9462 119.7653 120.4193 119.7684 119.8123 120.4088 119.7195 119.8717 123.2695 108.5867 128.1402 119.563 120.1918 120.2452 110.588 112.4879 110.6273 107.8957 107.1466 107.8914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 13 13 13 5 5 1 1 16 16 17 17 4 4 10 10 4 4 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 13 13 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41984 LenC2= 7877 LenP2D= 25419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00142 0.00245 0.00300 0.00591 0.00834 0.01027 0.01711 0.01966 0.02054 0.02097 0.02115 0.02121 0.02127 0.02142 0.02226 0.02401 0.03224 0.04299 0.04365 0.04534 0.05080 0.05458 0.05696 0.05844 0.06027 0.06047 0.06156 0.06483 0.07308 0.07661 0.09459 0.10568 0.11519 0.12611 0.13221 0.13721 0.14630 0.15281 0.15756 0.15859 0.15992 0.15996 0.16001 0.16002 0.16010 0.16042 0.16107 0.16381 0.16460 0.16706 0.18261 0.19396 0.20330 0.21554 0.21753 0.22012 0.22037 0.23424 0.23905 0.24352 0.25244 0.27200 0.30986 0.31934 0.32277 0.32425 0.32580 0.32890 0.33347 0.33424 0.33502 0.33614 0.33637 0.33659 0.33784 0.33869 0.34485 0.34837 0.34976 0.35042 0.35221 0.35272 0.35606 0.40732 0.41575 0.41967 0.44992 0.45774 0.45984 0.47951 0.54538 0.94204 RFO step: Lambda=-2.52407692D-08. 1 2 3 0.00139158 0.00000245 0.00000000 0.00000197 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.66319 3.65469 3.61387 3.61062 2.83645 2.64409 2.36774 2.86518 2.09277 2.09196 2.09032 2.08474 2.08907 2.08823 2.08956 2.08956 2.08881 2.08712 2.68794 2.68599 2.66992 2.07381 2.67101 2.07392 2.67325 2.07161 2.67248 2.07164 2.86188 2.07062 2.08744 2.07770 2.08445 1.89528 1.93220 1.90848 1.86818 1.91239 1.94627 2.03813 1.98380 1.87519 1.86282 1.93723 1.93181 1.86753 1.93501 1.93747 1.94417 1.90118 1.82610 1.91648 1.93730 1.93832 1.93362 1.88908 1.87952 1.88385 1.93476 1.94005 1.93330 1.88215 1.89306 1.87847 2.10632 2.11556 2.06107 2.11141 2.07933 2.09244 2.11251 2.08244 2.08820 2.09999 2.08896 2.09422 2.09903 2.08985 2.09429 2.15327 1.93392 2.19590 2.08236 2.10060 2.10022 1.90523 1.94522 1.91094 1.90658 1.87123 1.92306 -1.00073 3.13206 1.13389 1.04542 -1.10497 -3.10314 -3.08671 1.04608 -0.95209 -1.05954 3.10798 0.96642 3.13700 1.02134 -1.12022 1.02400 -1.09167 3.04996 -3.05245 -0.94998 1.14343 -0.98972 1.11275 -3.07702 1.10169 -3.07903 -0.98562 -1.22178 0.87139 2.95897 2.98601 -1.20401 0.88357 0.92091 3.01408 -1.18153 -1.74063 0.39628 2.44477 0.00382 -3.12392 1.50173 -1.61622 -2.66537 0.49986 -0.59430 2.57093 -3.12171 0.02359 -0.00304 -3.14092 3.12052 -0.03025 0.00197 3.13438 0.00248 -3.13447 3.14034 0.00339 -0.00034 3.13469 -3.13272 0.00231 -0.00077 -3.13807 3.13617 -0.00114 -0.00029 3.13702 -3.13530 0.00201 1.96036 -0.14719 -2.27932 -1.16698 3.00866 0.87653 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00011 -0.00005 0.00015 -0.00001 0.00005 0.00004 -0.00007 0.00003 -0.00002 0.00003 -0.00001 0.00021 -0.00008 -0.00004 0.00005 -0.00012 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00009 0.00001 -0.00001 0.00004 0.00005 0.00000 0.00003 -0.00003 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 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00020 0.00025 0.00027 0.00015 0.00020 0.00023 0.00003 0.00008 0.00010 -0.00053 -0.00067 -0.00057 -0.00047 -0.00062 -0.00051 -0.00052 -0.00066 -0.00056 -0.00011 -0.00009 -0.00011 -0.00007 -0.00006 -0.00008 0.00008 0.00009 0.00007 -0.00083 -0.00083 -0.00082 -0.00095 -0.00096 -0.00095 -0.00098 -0.00099 -0.00098 0.00165 0.00171 0.00165 0.00006 0.00009 0.00027 0.00031 0.00019 0.00024 0.00019 0.00023 0.00005 0.00005 0.00001 0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00025 -0.00023 -0.00025 -0.00022 -0.00021 -0.00022 -0.00001 0.00015 0.00002 0.00002 0.00005 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00007 0.00001 -0.00002 -0.00001 0.00002 -0.00011 -0.00003 -0.00016 0.00017 0.00026 -0.00012 -0.00016 0.00015 -0.00005 -0.00011 -0.00010 0.00012 -0.00001 0.00009 0.00002 0.00006 0.00002 -0.00011 -0.00009 0.00013 -0.00001 -0.00008 -0.00005 -0.00001 0.00001 -0.00004 0.00008 0.00001 0.00005 -0.00002 -0.00009 0.00009 -0.00010 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00011 0.00000 -0.00001 -0.00001 0.00005 0.00015 0.00012 0.00019 0.00028 -0.00017 -0.00010 -0.00001 0.00112 0.00102 0.00108 0.00112 0.00102 0.00107 0.00101 0.00091 0.00097 0.00077 0.00079 0.00075 0.00073 0.00075 0.00070 0.00108 0.00110 0.00106 0.00136 0.00146 0.00141 0.00144 0.00153 0.00148 0.00113 0.00123 0.00118 0.00094 0.00103 0.00088 -0.00006 -0.00025 0.00010 0.00016 0.00006 0.00013 0.00005 0.00012 0.00001 -0.00020 -0.00006 -0.00026 -0.00007 0.00002 0.00000 0.00008 0.00003 0.00004 0.00024 0.00024 0.00009 0.00006 0.00001 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00011 -0.00009 -0.00009 -0.00006 0.00140 0.00131 0.00136 0.00121 0.00111 0.00117 0.00003 0.00018 0.00004 0.00003 0.00006 0.00001 0.00006 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00008 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00009 -0.00027 0.00013 0.00041 -0.00013 -0.00011 0.00019 -0.00011 -0.00009 -0.00013 0.00014 -0.00002 0.00030 -0.00006 0.00002 0.00007 -0.00023 -0.00010 0.00014 -0.00002 -0.00011 -0.00004 0.00000 0.00002 -0.00013 0.00010 0.00000 0.00009 0.00003 -0.00009 0.00012 -0.00012 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00011 0.00001 0.00001 0.00018 0.00030 0.00042 0.00027 0.00039 0.00051 -0.00014 -0.00002 0.00010 0.00060 0.00035 0.00051 0.00064 0.00040 0.00056 0.00050 0.00025 0.00041 0.00066 0.00070 0.00063 0.00066 0.00069 0.00063 0.00116 0.00120 0.00113 0.00054 0.00063 0.00059 0.00048 0.00058 0.00053 0.00015 0.00024 0.00020 0.00258 0.00274 0.00253 0.00000 -0.00016 0.00036 0.00047 0.00026 0.00037 0.00024 0.00035 0.00006 -0.00014 -0.00005 -0.00025 -0.00011 -0.00004 -0.00001 0.00006 0.00004 0.00004 0.00024 0.00024 0.00008 0.00007 0.00001 0.00000 0.00003 0.00002 0.00004 0.00002 -0.00009 -0.00007 -0.00009 -0.00007 0.00115 0.00108 0.00112 0.00099 0.00091 0.00095 3.66322 3.65487 3.61390 3.61064 2.83651 2.64410 2.36780 2.86517 2.09280 2.09195 2.09034 2.08474 2.08908 2.08823 2.08956 2.08959 2.08880 2.08711 2.68793 2.68600 2.66993 2.07380 2.67100 2.07394 2.67327 2.07162 2.67248 2.07165 2.86195 2.07062 2.08743 2.07769 2.08447 1.89525 1.93212 1.90821 1.86831 1.91280 1.94613 2.03802 1.98399 1.87508 1.86273 1.93710 1.93195 1.86751 1.93530 1.93740 1.94419 1.90125 1.82587 1.91638 1.93744 1.93830 1.93351 1.88905 1.87953 1.88387 1.93463 1.94015 1.93331 1.88224 1.89309 1.87839 2.10644 2.11544 2.06107 2.11139 2.07933 2.09245 2.11253 2.08246 2.08816 2.10001 2.08896 2.09421 2.09901 2.08984 2.09431 2.15325 1.93389 2.19595 2.08236 2.10060 2.10022 1.90518 1.94518 1.91091 1.90668 1.87123 1.92307 -1.00054 3.13236 1.13432 1.04569 -1.10458 -3.10263 -3.08685 1.04605 -0.95199 -1.05894 3.10833 0.96693 3.13765 1.02174 -1.11967 1.02450 -1.09142 3.05037 -3.05179 -0.94928 1.14407 -0.98906 1.11344 -3.07639 1.10285 -3.07783 -0.98449 -1.22124 0.87202 2.95955 2.98649 -1.20343 0.88410 0.92106 3.01432 -1.18133 -1.73805 0.39902 2.44730 0.00383 -3.12408 1.50209 -1.61575 -2.66511 0.50023 -0.59407 2.57128 -3.12165 0.02344 -0.00309 -3.14117 3.12041 -0.03030 0.00197 3.13444 0.00252 -3.13444 3.14058 0.00363 -0.00026 3.13476 -3.13271 0.00231 -0.00074 -3.13806 3.13620 -0.00112 -0.00038 3.13695 -3.13538 0.00194 1.96151 -0.14612 -2.27820 -1.16599 3.00957 0.87748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.006647 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002590e-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 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 4 5 6 7 5 13 13 8 16 17 18 19 20 21 22 23 24 25 9 10 11 26 12 27 14 28 14 29 15 30 31 32 33 1.9385 1.934 1.9124 1.9107 1.501 1.3992 1.253 1.5162 1.1074 1.107 1.1061 1.1032 1.1055 1.105 1.1057 1.1057 1.1054 1.1045 1.4224 1.4214 1.4129 1.0974 1.4134 1.0975 1.4146 1.0962 1.4142 1.0963 1.5144 1.0957 1.1046 1.0995 1.103 -DE/DX = 0.0|-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 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 4 4 4 5 5 6 5 1 1 1 8 8 16 1 1 1 2 2 18 1 1 1 20 20 21 1 1 1 23 23 24 4 4 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 3 11 11 12 13 13 13 31 31 32 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 6 7 6 7 7 13 8 16 17 16 17 17 2 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 10 10 11 26 26 12 27 27 14 28 28 14 29 29 3 15 15 12 30 30 31 32 33 32 33 33 108.5913 110.7071 109.3478 107.0388 109.572 111.513 116.7761 113.6632 107.4406 106.7316 110.9949 110.6844 107.0016 110.8677 111.0087 111.3927 108.9299 104.6278 109.8064 110.999 111.0576 110.7885 108.2366 107.6887 107.9366 110.8533 111.1568 110.7702 107.8391 108.4646 107.6286 120.6831 121.2128 118.0907 120.9748 119.1369 119.8879 121.0379 119.3151 119.6449 120.3208 119.6886 119.9901 120.2654 119.7394 119.9941 123.3734 110.8056 125.8157 119.3103 120.3556 120.3336 109.1615 111.4531 109.489 109.2388 107.2133 110.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 13 13 13 5 5 1 1 16 16 17 17 4 4 10 10 4 4 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 18 19 3 15 9 10 9 10 9 10 11 26 11 26 12 27 12 27 14 28 14 28 14 29 14 29 12 30 12 30 11 30 11 30 31 32 33 31 32 -57.3375 179.4539 64.9674 59.8983 -63.3104 -177.7969 -176.8556 59.9357 -54.5508 -60.707 178.0742 55.3718 179.7371 58.5183 -64.1841 58.6709 -62.5479 174.7497 -174.8925 -54.4298 65.5139 -56.7068 63.7559 -176.3004 63.122 -176.4154 -56.4717 -70.0028 49.9268 169.5363 171.0857 -68.9847 50.6248 52.7643 172.6939 -67.6966 -99.7307 22.7052 140.0747 0.2191 -178.9875 86.0428 -92.6028 -152.7145 28.6399 -34.0512 147.3032 -178.8609 1.3515 -0.1739 -179.9615 178.7926 -1.7334 0.1129 179.5869 0.142 -179.592 179.928 0.194 -0.0195 179.6043 -179.4917 0.1321 -0.0441 -179.7984 179.6891 -0.0653 -0.0165 179.7379 -179.6393 0.1151 112.3202 -8.4335 -130.5954 -66.8628 172.3835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.21269999999993 AuxInfo=1/0/N:15,6,7,14,11,12,9,10,4,5,13,8,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1/rA:33SiOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s4;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929841 0.000000 3.543450 2.271860 0.000000 1.884775 3.424476 4.374378 0.000000 1.918410 1.468082 2.747138 3.097919 0.000000 1.862176 4.346669 5.160268 3.098303 3.008854 0.000000 1.856570 3.833490 3.217994 3.057739 3.076748 3.079493 0.000000 2.818947 3.760631 5.315821 1.490705 3.512140 3.467587 4.389780 0.000000 3.520010 3.279277 5.226643 2.517433 3.434858 4.299442 5.145599 1.408717 0.000000 3.721511 5.095744 6.637810 2.516130 4.652251 3.749273 5.263466 1.407251 2.426670 0.000000 4.750789 4.370046 6.476132 3.797948 4.523886 5.181922 6.467152 2.431626 1.394958 2.795315 0.000000 4.902669 5.853286 7.657413 3.798526 5.502947 4.738272 6.562447 2.431902 2.795414 1.396794 2.417137 0.000000 3.567065 1.370140 1.210262 4.062121 2.438692 5.204690 3.814848 4.727035 4.369338 6.108041 5.534892 6.985371 0.000000 5.335580 5.559382 7.594927 4.304734 5.456408 5.376942 7.086432 2.814097 2.425099 2.425183 1.399420 1.397829 6.749367 0.000000 4.843305 2.326047 2.434294 4.900027 3.714772 6.510160 5.151798 5.364628 4.732947 6.768312 5.737260 7.499834 1.493032 7.063577 0.000000 2.474911 4.471040 5.111573 1.113664 4.052391 3.375866 3.196993 2.167624 3.423212 2.660799 4.575974 4.041273 4.966268 4.828469 5.808405 0.000000 2.450992 3.118860 3.847226 1.117115 3.249566 4.024218 3.203099 2.161697 2.722352 3.360471 4.075397 4.526359 3.468415 4.817436 4.100614 1.775963 0.000000 2.523543 2.095961 2.577978 4.036174 1.110028 3.366170 3.148955 4.580387 4.536858 5.660216 5.577387 6.521470 2.637720 6.492743 4.024861 4.885470 4.159597 0.000000 2.526394 1.990220 3.756884 3.462064 1.112410 3.058152 4.015849 3.404708 3.109077 4.392832 3.926187 5.001405 3.244199 4.810573 4.292426 4.459292 3.788293 1.808039 0.000000 2.497966 4.618280 5.251907 4.059306 3.163513 1.099647 3.371514 4.448758 5.106878 4.782610 5.942718 5.668500 5.420032 6.198776 6.808509 4.396006 4.878288 3.164782 3.195097 0.000000 2.480798 4.508975 5.748715 3.246259 3.271531 1.102859 4.030275 3.111068 3.829620 3.168194 4.467506 3.918404 5.575199 4.512714 6.753048 3.625156 4.247675 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1.16982 0.47014 -0.21742 -0.20889 -0.82598 -0.43275 0.05302 0.12173 0.03463 -0.07025 0.00251 0.15186 -0.17469 -0.48713 -0.08330 0.22757 -0.05053 -0.06933 0.02941 -0.04259 -0.06991 0.05525 -0.21368 0.13878 -0.00887 -0.09518 0.31867 0.02947 -0.21696 -0.05912 -0.07769 0.00756 0.01111 0.04271 0.04836 0.03522 0.03325 0.03031 0.06040 -0.05093 -0.11745 0.05927 0.17651 0.17362 -0.28226 -0.02248 -0.20654 -0.68476 -0.22017 0.03779 0.18131 0.10467 -0.09549 -0.08852 0.23454 -0.08763 0.13679 -0.02250 0.07944 -0.08764 -0.41244 -0.54585 -0.98647 0.01766 0.65669 0.50612 0.05820 -0.24585 0.47598 -0.12225 -0.09419 0.40196 0.34586 -0.41969 1.68923 -0.38471 0.63489 0.15560 -0.01966 0.32856 -1.08465 -0.24305 -0.27230 -0.37907 -0.35224 -0.16629 0.06923 -0.09790 0.03663 0.04737 0.01037 0.09007 -0.12838 0.04941 -0.03089 -0.07146 -0.01799 -0.07032 0.01230 -0.11495 -0.00089 -0.00587 -0.00028 -0.08410 -0.09301 0.01046 -0.00432 0.00930 -0.00332 0.00233 -0.00121 -0.01807 -0.01292 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74954 1.22056 0.89624 1.08471 0.80209 0.26861 1.97556 1.97512 1.97606 0.00987 0.01002 0.00963 0.44608 0.44350 0.45023 0.13394 0.13026 0.12103 1.13238 0.85929 0.95187 0.87426 1.12031 1.16243 1.15026 0.28587 0.37307 0.33805 1.13244 0.85924 0.97156 0.83768 1.16418 1.11722 1.13424 0.36322 0.24373 0.39734 1.17413 0.81422 0.69394 0.87319 0.90871 0.90384 0.92787 0.21222 0.23902 0.24029 1.17434 0.81421 0.72140 0.80143 0.92832 0.83243 0.86403 0.20418 0.13066 0.19318 1.17411 0.81440 0.70365 0.83125 0.92805 0.92009 0.93126 0.24395 0.24226 0.25834 1.17410 0.81438 0.70208 0.84179 0.93861 0.92948 0.91513 0.25316 0.24542 0.24036 1.17439 0.81395 0.75647 0.36649 0.90829 0.90406 0.77733 -0.18294 -0.19092 0.14995 1.17435 0.81399 0.75179 0.54360 0.94591 0.90370 0.78478 0.19355 0.04776 0.22734 1.17436 0.81403 0.75179 0.53395 0.91209 0.92613 0.79276 0.06743 0.21719 0.24745 1.17439 0.81411 0.75559 0.50957 0.91858 0.92961 0.77322 -0.03390 0.16596 0.23537 1.17439 0.81412 0.75612 0.50468 0.93545 0.91183 0.77335 0.15456 -0.01550 0.21887 1.17457 0.81407 0.81314 0.18375 0.78714 0.90965 0.78074 0.09120 0.05080 0.11314 1.17437 0.81416 0.75355 0.52267 0.92405 0.91529 0.78644 0.06632 0.06231 0.23571 1.17414 0.81434 0.72750 0.70668 0.94838 0.88591 0.92434 0.22682 0.16182 0.20260 0.50387 0.24527 0.50116 0.24690 0.50594 0.24365 0.50700 0.24430 0.50457 0.25143 0.50257 0.23949 0.50319 0.25858 0.50586 0.26282 0.49579 0.21273 0.50395 0.25765 0.51557 0.21444 0.52126 0.24339 0.52031 0.25181 0.52024 0.25315 0.52057 0.24861 0.50441 0.24711 0.50628 0.23877 0.50464 0.25063 -0.7829 0.4513 0.2140 0.9287 -102.4094 -91.4118 -97.2989 8.4300 -1.4005 -0.7077 -5.3694 5.6282 -0.2589 8.4300 -1.4005 -0.7077 -85.8066 91.3878 17.7595 -11.6273 61.3976 14.3682 8.6967 24.0020 5.7861 -19.3384 -3428.0766 -1653.0336 -493.0647 301.6745 62.0060 168.5599 95.6861 73.2667 79.0941 -804.7843 -666.3729 -367.1521 18.7023 22.5593 61.1227 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 0 204.21269999999993 AuxInfo=1/0/N:15,6,7,14,11,12,9,10,4,5,13,8,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1/rA:33SiOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s4;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839244 0.000000 3.867781 2.335893 0.000000 1.938475 3.514071 5.226946 0.000000 1.933980 1.500983 2.780193 3.144587 0.000000 1.912376 4.428767 5.138046 3.168038 3.092722 0.000000 1.910655 3.499480 3.575118 3.140449 3.141111 3.160323 0.000000 2.900998 4.024666 6.044578 1.516189 3.542499 3.609120 4.504485 0.000000 3.670104 3.735133 5.993109 2.554026 3.566262 4.570837 5.281020 1.422397 0.000000 3.743236 5.316500 7.215430 2.559821 4.585764 3.763046 5.377162 1.421363 2.438737 0.000000 4.891737 4.859245 7.106469 3.856351 4.610017 5.455871 6.612887 2.467379 1.412860 2.819140 0.000000 4.947171 6.159814 8.164809 3.861029 5.437982 4.798620 6.690383 2.467748 2.820240 1.413436 2.441291 0.000000 3.680064 1.399190 1.252956 4.623155 2.470415 5.237028 3.676882 5.346503 5.118110 6.633294 6.241469 7.535397 0.000000 5.433212 5.974495 8.123352 4.375089 5.454985 5.559708 7.230892 2.859073 2.452621 2.452087 1.414624 1.414216 7.372508 0.000000 4.891904 2.399288 2.466620 5.420341 3.797741 6.600360 4.737734 6.113722 5.691924 7.494758 6.776086 8.349745 1.514439 8.042769 0.000000 2.504189 4.509356 6.000671 1.107445 4.084632 3.361672 3.299627 2.174501 3.431725 2.713054 4.613287 4.107294 5.498681 4.890086 6.280091 0.000000 2.493743 3.201786 4.988955 1.107019 3.331356 4.088840 3.241921 2.170264 2.720765 3.414510 4.107441 4.597847 4.209187 4.881129 4.736212 1.780131 0.000000 2.549066 2.133953 2.351376 4.114414 1.106147 3.285547 3.379006 4.558763 4.614902 5.477796 5.558055 6.293445 2.538636 6.334835 4.016109 4.955517 4.343572 0.000000 2.552213 2.075174 3.690039 3.318800 1.103198 3.339704 4.103427 3.214210 2.973751 4.152232 3.776278 4.760811 3.248492 4.607742 4.406783 4.329463 3.614933 1.807647 0.000000 2.528731 4.665517 4.910295 4.128531 3.264369 1.105489 3.409003 4.598282 5.410078 4.799000 6.255050 5.733899 5.257932 6.404020 6.717717 4.382603 4.944855 3.072706 3.606981 0.000000 2.529212 4.714556 5.734916 3.338418 3.326897 1.105044 4.116161 3.285404 4.154865 3.178698 4.798374 3.981976 5.707306 4.730720 7.037961 3.627662 4.343235 3.622172 3.198432 1.791037 0.000000 2.526042 5.289516 5.936848 3.427001 4.067985 1.105749 3.351320 3.994107 5.169922 3.923431 6.063920 5.042350 6.052285 6.016865 7.360161 3.250605 4.391078 4.296014 4.368254 1.785392 1.787850 0.000000 2.525355 4.551333 4.639428 3.435433 4.101685 3.322906 1.105745 4.846199 5.835623 5.512245 7.148128 6.886856 4.771762 7.609776 5.765681 3.224857 3.660185 4.349874 4.976425 3.645247 4.332349 3.137548 0.000000 2.529209 3.301241 3.449862 3.270107 3.432567 4.114823 1.105351 4.696147 5.311351 5.748752 6.704024 7.056493 3.325575 7.474076 4.084960 3.493163 2.988412 3.801461 4.407120 4.436207 4.973302 4.337665 1.786988 0.000000 2.523308 3.690170 3.077022 4.098375 3.271538 3.443678 1.104454 5.349013 6.020522 6.203034 7.302724 7.454274 3.550604 7.944525 4.729135 4.341881 4.215814 3.137718 4.317092 3.329306 4.450582 3.741071 1.793341 1.783551 0.000000 3.675779 2.988254 5.317904 2.752306 3.237045 4.938709 5.065280 2.178896 1.097414 3.433794 2.178469 3.917651 4.314199 3.445239 4.710662 3.756726 2.523765 4.300661 2.788757 5.674352 4.704638 5.618498 5.760857 4.913454 5.750377 0.000000 3.811122 5.870916 7.557096 2.765576 5.033189 3.529786 5.247968 2.179957 3.435211 1.097470 3.916571 2.176411 7.098016 3.443188 8.036096 2.503183 3.737018 5.837323 4.772718 4.600115 3.071619 3.381878 5.168201 5.727973 6.092152 4.343003 0.000000 5.660756 5.103330 7.356951 4.728349 5.059991 6.334406 7.329513 3.455679 2.175356 3.915358 1.096248 3.436916 6.420237 2.180192 6.791891 5.562692 4.809414 5.958692 4.169051 7.048366 5.688092 7.026466 7.960999 7.333585 7.958482 2.502665 5.012785 0.000000 5.746009 7.180572 9.105122 4.735016 6.357552 5.303645 7.453700 3.456066 3.916477 2.176439 3.437023 1.096267 8.541621 2.179883 9.407915 4.804716 5.543364 7.143367 5.687611 6.209704 4.426734 5.401271 7.539796 7.900362 8.204936 5.013887 2.500083 4.346462 0.000000 6.477449 6.893289 9.035517 5.470810 6.380366 6.490251 8.300384 3.954790 3.446567 3.446154 2.183677 2.183074 8.281604 1.095724 8.916271 5.966105 5.956499 7.204991 5.455843 7.279678 5.583800 6.951141 8.685991 8.553407 8.983102 4.351183 4.348655 2.516330 2.515634 0.000000 5.745610 3.077657 2.846252 6.358624 4.393030 7.338834 5.685106 6.914245 6.347405 8.275829 7.292815 9.023154 2.147537 8.593976 1.104625 7.272524 5.722743 4.449400 4.876475 7.359178 7.713030 8.175221 6.741908 5.111236 5.551871 5.347737 8.881182 7.172073 10.084870 9.391119 0.000000 4.927503 2.436225 3.340920 5.055597 3.936087 6.718942 4.994017 5.624509 5.074701 7.037772 6.125608 7.831467 2.172634 7.444072 1.099472 5.937752 4.251590 4.421460 4.373136 7.002591 7.054605 7.452063 5.970158 4.274483 5.214271 4.026946 7.654857 6.087331 8.913134 8.298624 1.797055 0.000000 5.286003 3.197458 2.757399 5.834664 4.498596 7.031869 4.723775 6.728338 6.463041 8.106508 7.636147 9.071214 2.150551 8.871140 1.103044 6.560220 5.087661 4.657128 5.252842 7.128584 7.601510 7.682586 5.664706 3.929599 4.668985 5.506753 8.545267 7.721132 10.114472 9.790464 1.777091 1.806217 0.000000 0.8321214 0.3031936 0.2494129 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41984 LenC2= 7796 LenP2D= 24961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.13D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -906.622834478912 -906.694430890221 -0.071596411309 -906.906187792621 -0.211756902399 -905.988865954343 0.917321838278 -906.958526068716 -0.969660114373 -907.049868678546 -0.091342609830 -907.054049682283 -0.004181003737 -907.054452180245 -0.000402497962 -907.054489155083 -0.000036974838 -907.054495361771 -0.000006206688 -907.054628779700 -0.000133417929 -907.054629222008 -0.000000442308 -907.054629106178 0.000000115830 -907.054629339298 -0.000000233119 -907.054629360092 -0.000000020794 -907.054629361179 -0.000000001087 -907.054629361275 -0.000000000096 -907.054629361336 -0.000000000060 -907.054629361 18 9.037855071740e+02 -4.354974390133e+03 1.431000494701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08018805e-01 1.77565075e-01 8.41848585e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007984055 0.005144885 0.000278591 -0.014825323 0.008589117 -0.001898837 0.037890522 -0.053897373 -0.003595452 0.005932746 -0.003099031 -0.019193299 -0.003932112 0.005315678 0.021737741 -0.011557058 -0.004315042 0.008348454 0.018321659 -0.006304143 -0.007917669 -0.001132905 -0.000756204 -0.006411834 0.007006575 0.000856964 -0.000262231 0.000533028 -0.002798505 0.000226205 0.001108265 0.009936223 0.003160965 -0.010783039 -0.003229821 0.002039508 -0.023680187 0.046349059 -0.000892069 -0.006055809 0.006415205 0.002945774 0.005142700 0.015724556 -0.009080012 0.000844551 0.002641981 0.003069982 -0.003528198 -0.001807775 0.002980144 -0.001870857 -0.001524958 0.000557222 0.001640431 -0.007811250 0.000535442 0.002292356 -0.000917643 0.002747001 -0.001353965 0.000560572 0.001189342 -0.001193060 -0.002753253 -0.000250895 -0.003311511 -0.003103921 -0.002805228 -0.002923548 -0.003436242 0.001154934 0.000789233 -0.002057730 0.002085336 0.002567785 0.000602865 -0.001195572 -0.001101249 -0.006324638 -0.002388639 0.001305472 0.005044978 0.001084480 -0.005178460 -0.001492783 0.000443414 -0.004712861 0.004138904 0.002044742 0.003012990 -0.001099048 0.000067013 -0.000779136 -0.002488372 0.001617927 0.001546912 -0.002103255 -0.002422479 0.053897373 0.010155854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.067520098759 -907.067547677488 -0.000027578729 -907.067547661378 0.000000016110 -907.067547763428 -0.000000102050 -907.067547877456 -0.000000114028 -907.067547878599 -0.000000001143 -907.067547878591 0.000000000008 -907.067547878626 -0.000000000035 -907.067547879 8 9.029279955274e+02 -4.293740191548e+03 1.400873571400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 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 -65.442452 -18.806858 -18.756905 -10.028129 -9.931112 -9.916341 -9.908499 -9.903509 -9.902980 -9.900947 -9.900517 -9.898599 -9.887635 -9.875340 -9.872560 -5.063907 -3.474601 -3.474188 -3.473865 -1.002017 -0.925236 -0.772798 -0.698422 -0.693116 -0.669354 -0.645785 -0.620055 -0.613539 -0.607749 -0.541308 -0.521612 -0.502395 -0.455652 -0.440345 -0.434168 -0.415274 -0.408507 -0.405633 -0.402845 -0.375881 -0.369926 -0.368507 -0.364126 -0.360255 -0.356877 -0.346329 -0.345238 -0.339962 -0.337661 -0.325487 -0.302900 -0.299269 -0.296738 -0.291592 -0.273955 -0.268759 -0.234582 -0.226591 -0.222192 -0.204821 -0.042614 -0.035294 -0.032767 0.023547 0.060245 0.066926 0.067633 0.083431 0.091817 0.103739 0.115143 0.121758 0.126657 0.130592 0.135243 0.139592 0.144773 0.146508 0.152477 0.154869 0.161877 0.163131 0.170945 0.173797 0.175055 0.184628 0.191833 0.194132 0.206331 0.217844 0.220870 0.235538 0.244017 0.251151 0.256251 0.259713 0.267683 0.270668 0.277397 0.279955 0.286786 0.294127 0.303080 0.312723 0.325356 0.332887 0.350458 0.355038 0.363473 0.372850 0.376370 0.384597 0.391658 0.401710 0.403314 0.405325 0.415997 0.434320 0.439208 0.453970 0.460779 0.477112 0.502270 0.507229 0.512128 0.518243 0.521574 0.552205 0.560536 0.583026 0.615552 0.620018 0.630363 0.634414 0.659209 0.669217 0.678166 0.707412 0.738761 0.752016 0.793184 0.805572 0.828144 0.853598 0.878568 0.890466 0.902666 0.916336 0.923993 0.937957 0.963362 0.988659 0.994516 1.023565 1.043834 1.049062 1.072938 1.083216 1.107790 1.111767 1.117347 1.120684 1.134041 1.161892 1.162697 1.174802 1.192893 1.208996 1.233326 1.311251 1.342765 1.379641 1.497918 1.646606 1.701684 5.010454 5.039915 5.072373 5.625235 22.328320 22.358868 22.535494 22.555193 22.563305 22.593882 22.602756 22.615167 22.637195 22.678297 22.681559 22.780941 41.501700 41.528485 142.983842 92.155127 29.116456 29.117261 15.958645 15.957610 15.956418 15.955182 15.956077 15.955999 15.956299 15.955159 15.954926 15.955764 15.956062 15.955952 13.055885 12.093093 12.093111 12.092407 2.495205 2.829199 1.478647 1.504041 1.535543 1.601263 1.401006 1.538578 1.326625 1.464722 1.432213 1.447373 1.849244 1.023090 1.417628 1.393783 1.646560 1.275052 1.389901 1.291862 1.257631 1.126476 1.157677 1.155848 1.304860 1.151965 1.086080 1.030852 1.339271 1.184178 1.090636 1.491359 1.917181 1.647286 1.472397 1.297086 1.350115 2.053718 2.393492 1.148564 1.268359 2.261799 1.357751 1.439821 1.808916 1.180885 1.241465 1.269243 1.245727 1.531116 1.343614 1.261299 1.410965 1.122210 1.148969 1.164670 1.203467 1.196131 1.228894 1.258103 1.297489 0.989765 1.227645 1.378096 1.267757 1.169118 1.274425 1.195251 1.433743 1.631874 1.666413 1.079176 1.166537 1.252340 1.336477 1.272634 1.428029 1.474759 1.594239 1.589383 1.359418 1.369223 1.514465 1.451038 1.527233 1.603883 1.406504 1.660739 1.721477 1.696010 1.722416 1.739033 1.514240 2.064763 1.603653 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74955 1.22055 0.89653 1.08466 0.80236 0.31674 1.97456 1.97423 1.97496 0.01037 0.01056 0.01022 0.43805 0.43319 0.44030 0.13838 0.13524 0.13744 1.13245 0.85926 0.95388 0.89230 1.02598 1.19460 1.18111 0.19686 0.42428 0.40473 1.13253 0.85917 0.97494 0.86033 1.23339 1.06120 1.08209 0.40401 0.31264 0.33664 1.17418 0.81426 0.69494 0.86614 0.90099 0.89980 0.91611 0.20064 0.22668 0.24245 1.17436 0.81420 0.72029 0.81367 0.88295 0.89027 0.84080 0.17472 0.18854 0.17167 1.17416 0.81445 0.70230 0.83580 0.91738 0.91457 0.92109 0.24091 0.24373 0.25859 1.17416 0.81443 0.70324 0.83399 0.92429 0.91233 0.91653 0.24745 0.24523 0.24656 1.17444 0.81399 0.75570 0.39205 0.88272 0.90451 0.77767 -0.12857 -0.20059 0.13455 1.17439 0.81405 0.75140 0.55407 0.91465 0.90584 0.79215 0.18716 0.05867 0.24076 1.17439 0.81406 0.75141 0.54699 0.89126 0.92645 0.79316 0.06381 0.21096 0.23186 1.17442 0.81414 0.75567 0.51920 0.89226 0.93196 0.77728 -0.00513 0.15843 0.21162 1.17443 0.81415 0.75586 0.51780 0.91036 0.91145 0.77931 0.15541 -0.01535 0.22289 1.17470 0.81409 0.81409 0.21676 0.79100 0.81633 0.81431 0.05595 0.08926 0.10807 1.17441 0.81419 0.75351 0.53533 0.90217 0.91305 0.79011 0.09306 0.04058 0.23182 1.17417 0.81436 0.72839 0.70829 0.93751 0.90648 0.90017 0.21138 0.18613 0.18171 0.50602 0.25343 0.50520 0.24309 0.50300 0.23151 0.50883 0.23020 0.50253 0.25431 0.50220 0.24322 0.50242 0.26383 0.50307 0.26305 0.50297 0.26121 0.50101 0.23942 0.51496 0.23784 0.51644 0.25708 0.51640 0.25903 0.51642 0.26023 0.51608 0.25708 0.50266 0.24797 0.50662 0.24531 0.50356 0.25116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si O O 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 1.252104 -0.265435 -0.256941 -0.936186 -0.671483 -1.022983 -1.018215 0.493526 -0.393146 -0.404363 -0.229857 -0.226302 0.305437 -0.248227 -0.748583 0.240548 0.251711 0.265492 0.260970 0.243155 0.254578 0.233753 0.233879 0.235825 0.259572 0.247197 0.226480 0.224573 0.223349 0.226848 0.249374 0.248067 0.245281 0.00000 -3.78131840e-01 6.72992270e-02 -3.31455311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9611 0.1711 -0.8425 1.2895 -103.2585 -90.7764 -98.6337 7.5936 -9.5370 1.3054 -5.7023 6.7798 -1.0775 7.5936 -9.5370 1.3054 -77.4214 83.2310 5.7300 -11.1411 58.7630 -15.0728 6.5966 24.0720 1.3428 -9.7157 -4142.7318 -1484.8508 -499.6208 329.8647 -168.2821 166.8201 66.3996 65.4145 46.3650 -880.9912 -789.9945 -347.6850 39.4941 21.4258 62.1276 0 -907.0675479 5.677E-9 1.144E-5 -4.2395156,5.0406244,-0.8011088,5.6456225,-7.0905447,0.970506 C01 [X(C12H18O2Si1)] -0.3781318 0.0672992 -0.3314553 @ 0.000017586 -0.000002195 0.000019595 -0.000015171 0.000027900 -0.000022564 0.000029239 -0.000041204 0.000029951 -0.000006461 0.000025506 0.000006844 0.000007681 -0.000018080 0.000000925 -0.000004379 -0.000011704 -0.000014635 -0.000017900 -0.000014923 -0.000023505 0.000006253 0.000013611 -0.000003610 -0.000010260 0.000004845 -0.000004399 0.000006060 0.000003020 -0.000004845 0.000002548 -0.000003716 0.000009423 0.000002930 -0.000001834 0.000006276 -0.000021477 0.000028387 -0.000011674 0.000001182 -0.000006382 0.000008519 -0.000006481 0.000018145 -0.000008138 -0.000011876 0.000001342 -0.000010493 0.000006841 -0.000003780 0.000003404 -0.000005123 0.000002020 -0.000000009 0.000004521 0.000001575 0.000007556 -0.000004127 -0.000003521 0.000002261 -0.000001910 -0.000009843 -0.000008218 0.000008294 -0.000005384 -0.000013420 0.000002151 0.000004318 -0.000004430 0.000008813 0.000004410 -0.000012957 -0.000000843 0.000002593 -0.000010458 0.000004783 -0.000000741 0.000015215 -0.000002457 -0.000002487 0.000002360 -0.000000421 0.000000832 0.000010357 0.000000336 -0.000003867 0.000004050 -0.000000359 -0.000001991 0.000008378 0.000004399 -0.000007033 0.000010005 -0.000002308 0.000000819 0.000010309 -0.000002063 -0.000000637 -0.000002073 204.21269999999993 AuxInfo=1/0/N:15,6,7,14,11,12,9,10,4,5,13,8,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1/rA:33SiOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s4;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000262885 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.21269999999993 0 1 AuxInfo=1/0/N:15,6,7,14,11,12,9,10,4,5,13,8,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1/rA:33SiOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s4;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19680.inp" -scrdir="/scratch/" chk=000262885-Freq.chk nprocshared=4 mem=3GB #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 000262885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 28 16 16 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 27.9769284 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000045 0.122618 0.030050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.447205e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.8710647351 194 444 194 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.21269999999993 AuxInfo=1/0/N:15,6,7,14,11,12,9,10,4,5,13,8,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1/rA:33SiOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s4;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839244 0.000000 3.867781 2.335893 0.000000 1.938476 3.514072 5.226946 0.000000 1.933981 1.500983 2.780193 3.144587 0.000000 1.912376 4.428767 5.138046 3.168038 3.092722 0.000000 1.910655 3.499481 3.575118 3.140449 3.141112 3.160323 0.000000 2.900998 4.024666 6.044578 1.516189 3.542499 3.609120 4.504485 0.000000 3.670105 3.735133 5.993109 2.554025 3.566262 4.570837 5.281020 1.422396 0.000000 3.743236 5.316499 7.215430 2.559820 4.585764 3.763045 5.377162 1.421363 2.438737 0.000000 4.891738 4.859245 7.106470 3.856350 4.610017 5.455871 6.612887 2.467378 1.412860 2.819140 0.000000 4.947171 6.159813 8.164809 3.861029 5.437982 4.798620 6.690383 2.467748 2.820240 1.413437 2.441290 0.000000 3.680064 1.399190 1.252956 4.623155 2.470415 5.237028 3.676882 5.346503 5.118110 6.633293 6.241469 7.535397 0.000000 5.433212 5.974494 8.123352 4.375089 5.454985 5.559708 7.230892 2.859072 2.452621 2.452087 1.414624 1.414217 7.372507 0.000000 4.891904 2.399288 2.466620 5.420341 3.797741 6.600360 4.737734 6.113723 5.691924 7.494757 6.776086 8.349744 1.514439 8.042769 0.000000 2.504188 4.509356 6.000670 1.107445 4.084631 3.361672 3.299627 2.174501 3.431725 2.713054 4.613287 4.107294 5.498681 4.890087 6.280091 0.000000 2.493743 3.201786 4.988954 1.107019 3.331356 4.088840 3.241921 2.170264 2.720766 3.414510 4.107442 4.597847 4.209187 4.881129 4.736211 1.780131 0.000000 2.549066 2.133953 2.351376 4.114415 1.106147 3.285547 3.379006 4.558763 4.614902 5.477795 5.558055 6.293445 2.538636 6.334835 4.016109 4.955517 4.343572 0.000000 2.552214 2.075174 3.690039 3.318801 1.103198 3.339704 4.103427 3.214211 2.973751 4.152232 3.776278 4.760811 3.248491 4.607743 4.406783 4.329463 3.614934 1.807646 0.000000 2.528731 4.665517 4.910295 4.128532 3.264369 1.105489 3.409003 4.598281 5.410077 4.798999 6.255050 5.733898 5.257932 6.404020 6.717717 4.382602 4.944855 3.072706 3.606980 0.000000 2.529213 4.714555 5.734916 3.338419 3.326897 1.105044 4.116161 3.285404 4.154865 3.178697 4.798374 3.981976 5.707306 4.730720 7.037961 3.627662 4.343235 3.622172 3.198432 1.791037 0.000000 2.526042 5.289516 5.936848 3.427001 4.067985 1.105749 3.351320 3.994107 5.169922 3.923430 6.063919 5.042350 6.052285 6.016865 7.360161 3.250605 4.391078 4.296014 4.368254 1.785392 1.787851 0.000000 2.525355 4.551333 4.639428 3.435433 4.101685 3.322907 1.105745 4.846199 5.835623 5.512245 7.148128 6.886856 4.771762 7.609776 5.765680 3.224857 3.660185 4.349874 4.976425 3.645248 4.332350 3.137547 0.000000 2.529208 3.301241 3.449861 3.270107 3.432566 4.114823 1.105351 4.696147 5.311351 5.748751 6.704024 7.056492 3.325575 7.474076 4.084960 3.493162 2.988411 3.801461 4.407120 4.436207 4.973302 4.337665 1.786988 0.000000 2.523308 3.690170 3.077022 4.098375 3.271538 3.443678 1.104454 5.349014 6.020521 6.203033 7.302723 7.454273 3.550605 7.944525 4.729135 4.341881 4.215814 3.137718 4.317092 3.329306 4.450582 3.741071 1.793341 1.783551 0.000000 3.675780 2.988253 5.317904 2.752306 3.237044 4.938709 5.065281 2.178896 1.097415 3.433794 2.178470 3.917651 4.314199 3.445239 4.710661 3.756727 2.523766 4.300661 2.788757 5.674352 4.704638 5.618499 5.760858 4.913454 5.750378 0.000000 3.811122 5.870915 7.557096 2.765575 5.033188 3.529785 5.247967 2.179956 3.435210 1.097469 3.916570 2.176411 7.098015 3.443187 8.036095 2.503183 3.737018 5.837322 4.772718 4.600115 3.071619 3.381878 5.168201 5.727973 6.092152 4.343003 0.000000 5.660756 5.103329 7.356951 4.728349 5.059990 6.334406 7.329513 3.455678 2.175356 3.915358 1.096248 3.436916 6.420236 2.180192 6.791891 5.562692 4.809414 5.958692 4.169050 7.048365 5.688092 7.026466 7.960998 7.333585 7.958482 2.502665 5.012785 0.000000 5.746010 7.180572 9.105123 4.735016 6.357552 5.303645 7.453701 3.456066 3.916477 2.176439 3.437023 1.096267 8.541622 2.179884 9.407915 4.804716 5.543365 7.143367 5.687611 6.209704 4.426734 5.401272 7.539796 7.900362 8.204936 5.013888 2.500083 4.346463 0.000000 6.477449 6.893289 9.035517 5.470810 6.380366 6.490251 8.300384 3.954790 3.446568 3.446155 2.183677 2.183074 8.281604 1.095724 8.916271 5.966105 5.956500 7.204991 5.455843 7.279677 5.583800 6.951141 8.685992 8.553407 8.983102 4.351184 4.348654 2.516330 2.515633 0.000000 5.745610 3.077657 2.846252 6.358624 4.393030 7.338834 5.685106 6.914246 6.347406 8.275829 7.292815 9.023154 2.147537 8.593976 1.104625 7.272524 5.722743 4.449400 4.876475 7.359178 7.713030 8.175221 6.741908 5.111236 5.551871 5.347737 8.881181 7.172073 10.084871 9.391120 0.000000 4.927503 2.436225 3.340920 5.055597 3.936087 6.718942 4.994018 5.624510 5.074701 7.037772 6.125608 7.831467 2.172634 7.444071 1.099472 5.937752 4.251590 4.421460 4.373136 7.002591 7.054605 7.452063 5.970158 4.274483 5.214271 4.026946 7.654856 6.087330 8.913134 8.298624 1.797055 0.000000 5.286003 3.197458 2.757398 5.834664 4.498596 7.031869 4.723775 6.728337 6.463041 8.106508 7.636147 9.071213 2.150551 8.871140 1.103043 6.560219 5.087660 4.657127 5.252842 7.128584 7.601510 7.682586 5.664707 3.929599 4.668986 5.506752 8.545266 7.721131 10.114472 9.790464 1.777090 1.806217 0.000000 C12H18O2Si 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 0 204.21269999999993 AuxInfo=1/0/N:15,6,7,14,11,12,9,10,4,5,13,8,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.1/rA:33SiOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;s1;s4;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8321214 0.3031937 0.2494129 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= 8515 NPrTT= 41984 LenC2= 7796 LenP2D= 24961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.13D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -906.645072537544 -906.660166465858 -0.015093928313 -906.869244532056 -0.209078066198 -906.205158832688 0.664085699368 -907.015691631397 -0.810532798710 -907.063972775247 -0.048281143850 -907.067126256117 -0.003153480870 -907.067295674988 -0.000169418871 -907.067311675037 -0.000016000050 -907.067498034926 -0.000186359888 -907.067497747442 0.000000287484 -907.067498389085 -0.000000641643 -907.067498443787 -0.000000054702 -907.067498499671 -0.000000055884 -907.067498501889 -0.000000002218 -907.067498502000 -0.000000000111 -907.067498502003 -0.000000000003 -907.067498502018 -0.000000000015 -907.067498502 18 9.029281993646e+02 -4.293740291195e+03 1.400873528593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615116. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.90D+02 8.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 8.74D+01 2.37D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 2.67D-01 5.05D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 5.73D-05 6.78D-04. 54 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 8.05D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 5.22D-13 6.32D-08. 1 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 2.89D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.277 2.535 162.694 18.430 3.984 113.552 326.055 7.187 294.858 34.444 11.672 195.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1848.500S Wed Mar 7 03:58:55 2018 -65.44245 -18.80686 -18.75691 -10.02814 -9.93112 -9.91634 -9.90850 -9.90351 -9.90298 -9.90095 -9.90052 -9.89860 -9.88762 -9.87533 -9.87254 -5.06391 -3.47460 -3.47419 -3.47387 -1.00202 -0.92524 -0.77280 -0.69842 -0.69312 -0.66935 -0.64578 -0.62006 -0.61354 -0.60774 -0.54131 -0.52161 -0.50240 -0.45565 -0.44035 -0.43417 -0.41528 -0.40850 -0.40564 -0.40285 -0.37588 -0.36992 -0.36850 -0.36412 -0.36025 -0.35688 -0.34633 -0.34523 -0.33996 -0.33766 -0.32549 -0.30290 -0.29927 -0.29674 -0.29159 -0.27395 -0.26875 -0.23458 -0.22660 -0.22219 -0.20482 -0.04262 -0.03529 -0.03277 0.02354 0.06028 0.06692 0.06766 0.08345 0.09182 0.10374 0.11516 0.12177 0.12670 0.13059 0.13524 0.13959 0.14476 0.14651 0.15250 0.15487 0.16191 0.16313 0.17095 0.17380 0.17504 0.18463 0.19183 0.19413 0.20633 0.21785 0.22089 0.23553 0.24401 0.25116 0.25626 0.25972 0.26771 0.27068 0.27740 0.27995 0.28679 0.29412 0.30305 0.31272 0.32537 0.33289 0.35047 0.35505 0.36349 0.37284 0.37637 0.38458 0.39167 0.40170 0.40328 0.40533 0.41600 0.43432 0.43922 0.45395 0.46079 0.47711 0.50228 0.50726 0.51214 0.51826 0.52158 0.55224 0.56053 0.58300 0.61556 0.62003 0.63037 0.63444 0.65923 0.66924 0.67817 0.70743 0.73877 0.75202 0.79318 0.80557 0.82818 0.85360 0.87858 0.89045 0.90267 0.91633 0.92399 0.93794 0.96336 0.98865 0.99452 1.02359 1.04384 1.04906 1.07293 1.08321 1.10779 1.11174 1.11735 1.12067 1.13404 1.16189 1.16271 1.17480 1.19289 1.20900 1.23331 1.31126 1.34278 1.37964 1.49792 1.64658 1.70170 5.01046 5.03993 5.07238 5.62524 22.32832 22.35886 22.53549 22.55519 22.56330 22.59389 22.60276 22.61518 22.63720 22.67830 22.68156 22.78094 41.50169 41.52848 142.98384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si O O 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 1.252095 -0.265407 -0.256899 -0.935940 -0.671296 -1.023099 -1.018055 0.493658 -0.393196 -0.404451 -0.229882 -0.226250 0.305306 -0.248274 -0.748533 0.240486 0.251672 0.265457 0.260948 0.243134 0.254553 0.233738 0.233811 0.235742 0.259467 0.247198 0.226505 0.224596 0.223317 0.226869 0.249389 0.248072 0.245269 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 Si O O C C C C C C C C C C C C 1.252095 -0.265407 -0.256899 -0.443782 -0.144890 -0.291675 -0.289035 0.493658 -0.145997 -0.177946 -0.005286 -0.002933 0.305306 -0.021405 -0.005803 0.00000 -3.72348951e-01 -6.56805388e-02 3.37828893e-01 1.97276712e+02 2.53515690e+00 1.62693563e+02 1.84301766e+01 3.98394372e+00 1.13551637e+02 -22.4624 -17.4954 -8.5383 0.0009 0.0011 0.0013 9.7009 13.9142 24.8548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.7369 12.9383 24.4723 25.2949 54.6299 64.2847 69.9761 75.3984 101.1569 141.4234 148.6257 175.7379 184.6282 201.3065 266.9737 294.0555 305.2002 328.4537 405.1560 431.9188 468.9962 551.9255 566.5157 589.3290 599.9612 617.0318 665.9038 681.3256 705.4831 707.6375 721.7932 759.1456 767.6676 797.2346 815.6875 836.0716 847.6067 857.1193 899.4367 908.6328 920.9822 949.7398 976.5257 988.1239 992.2018 1000.6767 1026.6940 1044.3870 1060.9035 1125.5743 1171.0936 1173.4264 1188.8337 1192.4334 1216.3057 1229.1118 1274.6017 1295.0326 1303.7331 1325.3349 1379.1563 1382.6566 1419.0065 1438.6010 1440.2509 1443.0522 1447.0799 1451.0421 1456.7484 1457.6820 1458.7263 1480.8185 1588.0899 1611.1610 1643.1775 2982.1443 2984.3426 2986.6484 3007.4144 3009.3277 3049.0545 3083.1977 3084.3133 3088.7384 3092.1110 3095.2191 3096.1954 3112.8835 3114.9213 3130.9129 3138.3501 3140.8929 3160.9780 1.1108 3.5975 5.2190 3.2471 2.5723 3.1887 2.7280 1.4937 1.0681 3.2573 3.5954 3.9324 2.9103 2.8935 4.2734 2.2818 4.6662 1.9197 2.8496 3.4832 3.7358 4.7370 3.3468 3.7624 3.6905 6.2190 3.2901 3.6746 2.3314 1.9730 1.5732 1.8496 1.9297 3.5622 1.7919 1.8178 1.6399 1.2962 1.6107 1.7265 1.4838 4.7710 1.3884 6.0080 1.3095 1.8667 2.2019 1.6124 1.5212 1.1349 1.0500 1.2704 1.1551 2.6907 3.3613 1.1995 1.3198 1.1982 1.1919 1.2787 7.8326 1.2230 1.0905 1.7992 1.1666 1.1050 1.0639 1.0529 1.0678 1.0479 1.0510 2.3106 5.9942 6.0878 9.5204 1.0342 1.0362 1.0567 1.0369 1.0560 1.1011 1.0982 1.0977 1.0990 1.1040 1.0984 1.0966 1.0866 1.0871 1.0910 1.1014 1.0959 1.1014 0.0003 0.0004 0.0018 0.0012 0.0045 0.0078 0.0079 0.0050 0.0064 0.0384 0.0468 0.0716 0.0585 0.0691 0.1795 0.1162 0.2561 0.1220 0.2756 0.3829 0.4841 0.8502 0.6329 0.7699 0.7827 1.3950 0.8596 1.0050 0.6836 0.5821 0.4829 0.6280 0.6700 1.3340 0.7024 0.7487 0.6941 0.5611 0.7677 0.8398 0.7415 2.5355 0.7801 3.4562 0.7595 1.1013 1.3675 1.0362 1.0087 0.8471 0.8484 1.0306 0.9619 2.2541 2.9298 1.0676 1.2633 1.1840 1.1936 1.3233 8.7777 1.3775 1.2937 2.1939 1.4258 1.3557 1.3127 1.3061 1.3351 1.3119 1.3176 2.9852 8.9070 9.3108 15.1451 5.4187 5.4376 5.5533 5.5255 5.6347 6.0310 6.1508 6.1527 6.1777 6.2194 6.2001 6.1940 6.2035 6.2145 6.3010 6.3916 6.3697 6.4837 0.3909 0.9435 2.7660 0.5319 0.2563 0.2192 0.2063 0.5145 0.1842 1.2389 0.6562 3.9953 0.5466 4.8369 7.7503 8.1747 14.9233 0.1045 0.0071 2.4000 15.7057 1.2696 7.2421 13.1003 1.6266 0.2413 4.3374 6.0957 27.7717 28.0949 11.6913 30.4630 16.5337 18.5202 9.1028 50.3330 9.0407 0.9701 120.8736 149.9298 17.5932 20.7270 0.3439 0.3873 0.9048 36.7056 7.2414 10.9621 24.1114 3.3857 0.1575 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