Gaussian 09 GINC-KIMIK2068 CBGUSER 000277991 EM64L-G09RevD.01 25-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 140.1705 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2,3,4,5,6)(7,8)/rA:30SiOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30493.inp" -scrdir="/scratch/" chk=000277991.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 000277991 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 28 16 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 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 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 (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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 11 30 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5993 1.9128 1.9128 1.454 0.8818 1.5454 1.5404 1.545 1.5449 1.5404 1.5454 1.0966 1.0966 1.0973 1.1018 1.096 1.0961 1.0973 1.0964 1.1017 1.1017 1.0964 1.0973 1.096 1.1018 1.0961 1.0973 1.0966 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 8 8 9 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 11 4 11 11 5 6 7 6 7 7 8 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.3644 109.3638 105.671 114.8388 108.6 108.6006 108.3668 112.2078 108.6945 109.1292 108.9539 109.4319 108.7091 112.1921 108.3673 109.4333 108.9532 109.1295 112.0929 110.6471 112.3011 106.9561 107.6899 106.8586 111.8638 111.9928 110.9659 107.5301 107.1585 107.0639 112.32 110.6475 111.9803 106.8319 107.7782 106.9946 111.9818 110.6495 112.3175 106.9941 107.7764 106.8331 111.9971 111.8622 110.9644 107.5291 107.0637 107.1585 112.3013 110.6471 112.0932 106.857 107.6913 106.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 2 2 30 30 12 12 -1 -2 179.8232 estimate D2E/DX2|estimate D2E/DX2 183.876 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 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -55.2309 65.3331 -173.5022 -178.5949 -58.0309 63.1338 59.6268 -179.8092 -58.6445 173.5145 -65.3192 55.2356 -63.1212 58.0451 178.5999 58.6568 179.8231 -59.6221 63.3654 -177.3395 -58.0302 -59.0932 60.2019 179.5112 -178.5282 -59.2332 60.0761 58.1483 -62.6545 177.7637 178.2701 57.4673 -62.1145 -62.5915 176.6056 57.0239 58.0757 177.3638 -63.3665 -59.824 59.4641 178.7338 -179.0707 -59.7826 59.4871 63.3256 -177.4029 -58.1135 -59.5188 59.7526 179.0421 -178.7661 -59.4947 59.7947 62.603 -58.2004 -177.8137 -176.6481 62.5485 -57.0647 -57.5097 -178.3131 62.0737 58.0134 177.3207 -63.3844 -60.1103 59.1969 178.4919 -179.5468 -60.2395 59.0555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 5460 NPrTT= 25920 LenC2= 5322 LenP2D= 17801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.22D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00227 0.00233 0.00237 0.00254 0.00293 0.00405 0.00421 0.02031 0.03535 0.04156 0.04621 0.04745 0.04958 0.05044 0.05150 0.05224 0.05251 0.05273 0.05300 0.05330 0.05339 0.05516 0.05533 0.05544 0.05556 0.05563 0.05597 0.06033 0.07276 0.10670 0.13186 0.13787 0.14296 0.14652 0.15474 0.15887 0.15939 0.15980 0.15989 0.15995 0.16000 0.16002 0.16004 0.16008 0.16019 0.16026 0.16059 0.16068 0.16160 0.16248 0.16312 0.16489 0.17699 0.18884 0.19023 0.19906 0.25257 0.28060 0.28143 0.28289 0.28566 0.28771 0.29540 0.33468 0.33502 0.33544 0.33980 0.33988 0.34003 0.34013 0.34062 0.34065 0.34083 0.34086 0.34099 0.34103 0.34114 0.34135 0.34152 0.34458 0.34806 0.50033 0.74280 RFO step: Lambda=-6.89526716D-07. 1 2 3 0.00207422 0.00000184 0.00000000 0.00000124 0.00000027 0.00000027 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 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 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 3.30660 3.67847 3.65593 2.88077 1.85668 2.94121 2.93293 2.93574 2.93574 2.93695 2.94207 2.09094 2.09513 2.09414 2.09030 2.09023 2.09632 2.09112 2.09556 2.08981 2.09072 2.09516 2.09278 2.08698 2.08860 2.09588 2.09149 2.09571 2.08862 1.91869 1.79424 1.90718 2.08708 1.84631 1.90653 1.87386 1.96298 1.90889 1.89906 1.90237 1.91544 1.93877 1.92972 1.87192 1.92011 1.90480 1.89732 1.94526 1.91864 1.95612 1.87585 1.89167 1.87310 1.95182 1.94974 1.91695 1.88557 1.87585 1.88099 1.94942 1.91806 1.95475 1.87923 1.88222 1.87707 1.95599 1.91046 1.95670 1.87532 1.88703 1.87482 1.93672 1.95602 1.91187 1.88772 1.89072 1.87874 1.95165 1.91432 1.94069 1.88098 1.88804 1.88598 2.50790 2.30177 -0.74473 1.34376 -2.80650 -2.81264 -0.72415 1.40877 1.31240 -2.88229 -0.74937 -3.01172 -0.87474 1.19129 -0.88114 1.25584 -2.96132 1.24752 -2.89869 -0.83266 1.14914 -3.05601 -0.97449 -0.97972 1.09832 -3.10335 -3.06805 -0.99001 1.09151 1.14882 -0.96709 -3.05329 -3.06058 1.10671 -0.97949 -0.98040 -3.09630 1.10069 1.02303 3.10755 -1.09040 -1.02085 1.06367 -3.13427 -3.09899 -1.01447 1.07077 1.13658 -3.06782 -0.98922 -1.00595 1.07283 -3.13176 -3.08624 -1.00746 1.07115 0.96611 -1.14628 3.05289 3.11396 1.00157 -1.08244 -1.08437 3.08642 1.00241 1.08005 -3.11747 -1.03251 -1.02183 1.06383 -3.13440 -3.11622 -1.03055 1.05440 0.00033 0.00004 -0.00001 -0.00006 -0.00028 -0.00012 -0.00003 0.00010 -0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00006 -0.00011 0.00003 0.00030 -0.00007 -0.00009 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00006 -0.00003 -0.00002 0.00002 -0.00002 -0.00009 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00011 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00054 0.00001 -0.00006 -0.00018 -0.00003 -0.00007 -0.00004 0.00008 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00028 -0.00011 0.00005 0.00040 0.00004 -0.00012 0.00007 0.00003 -0.00004 0.00004 -0.00013 0.00002 -0.00001 0.00018 -0.00015 -0.00003 0.00000 0.00001 0.00007 -0.00004 0.00009 -0.00012 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00008 -0.00003 -0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00006 -0.00002 -0.00001 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-0.00017 -0.00025 -0.00040 0.00122 0.00113 0.00110 0.00148 0.00139 0.00135 0.00149 0.00139 0.00136 0.00077 0.00065 0.00074 -0.00010 -0.00022 -0.00013 0.00005 -0.00007 0.00003 -0.00135 -0.00138 -0.00156 -0.00113 -0.00116 -0.00134 -0.00122 -0.00125 -0.00143 0.00001 -0.00005 0.00010 0.00061 0.00055 0.00070 0.00068 0.00062 0.00077 3.30762 3.67851 3.65572 2.88044 1.85646 2.94079 2.93276 2.93609 2.93566 2.93674 2.94206 2.09093 2.09515 2.09410 2.09023 2.09024 2.09632 2.09120 2.09562 2.08981 2.09076 2.09516 2.09279 2.08705 2.08855 2.09596 2.09153 2.09578 2.08855 1.91843 1.79378 1.90724 2.08831 1.84616 1.90605 1.87386 1.96345 1.90853 1.89915 1.90229 1.91531 1.93849 1.93055 1.87148 1.92012 1.90478 1.89719 1.94493 1.91876 1.95627 1.87582 1.89172 1.87315 1.95168 1.94999 1.91687 1.88558 1.87577 1.88103 1.94947 1.91792 1.95492 1.87921 1.88220 1.87703 1.95588 1.91047 1.95676 1.87527 1.88708 1.87485 1.93662 1.95632 1.91182 1.88763 1.89063 1.87876 1.95172 1.91437 1.94052 1.88087 1.88802 1.88616 2.50623 2.30272 -0.74531 1.34358 -2.80679 -2.81326 -0.72436 1.40845 1.31167 -2.88262 -0.74980 -3.01397 -0.87659 1.18949 -0.88335 1.25403 -2.96307 1.24564 -2.90017 -0.83409 1.15160 -3.05372 -0.97196 -0.97789 1.09997 -3.10145 -3.06607 -0.98821 1.09355 1.14841 -0.96757 -3.05393 -3.06062 1.10658 -0.97978 -0.98056 -3.09654 1.10028 1.02425 3.10868 -1.08930 -1.01937 1.06506 -3.13292 -3.09751 -1.01308 1.07213 1.13735 -3.06718 -0.98848 -1.00606 1.07260 -3.13189 -3.08618 -1.00752 1.07117 0.96477 -1.14765 3.05134 3.11283 1.00042 -1.08378 -1.08559 3.08518 1.00098 1.08006 -3.11752 -1.03241 -1.02123 1.06438 -3.13370 -3.11554 -1.02993 1.05518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000051 0.007596 0.002074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.948265e-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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 11 30 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.7498 1.9466 1.9346 1.5244 0.9825 1.5564 1.552 1.5535 1.5535 1.5542 1.5569 1.1065 1.1087 1.1082 1.1061 1.1061 1.1093 1.1066 1.1089 1.1059 1.1064 1.1087 1.1075 1.1044 1.1052 1.1091 1.1068 1.109 1.1052 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 8 8 9 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 11 4 11 11 5 6 7 6 7 7 8 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.9329 102.8026 109.2735 119.5807 105.7856 109.2359 107.3643 112.4705 109.3714 108.8079 108.9978 109.7468 111.0831 110.5649 107.2532 110.0141 109.137 108.7082 111.4554 109.9298 112.0775 107.4785 108.3847 107.3207 111.8311 111.7119 109.8329 108.0354 107.478 107.7729 111.6934 109.897 111.9988 107.6717 107.8435 107.5482 112.0703 109.4612 112.1109 107.4477 108.119 107.4191 110.9659 112.0717 109.5422 108.1581 108.3304 107.6437 111.8211 109.6824 111.1931 107.7724 108.1769 108.0587 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 2 30 12 -1 143.6921 -DE/DX|=|0.0001 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 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -42.6699 76.9919 -160.8006 -161.1524 -41.4907 80.7168 75.1953 -165.143 -42.9355 -172.5586 -50.1188 68.2561 -50.4856 71.9542 -169.6709 71.4777 -166.0826 -47.7077 65.8409 -175.0963 -55.834 -56.1338 62.929 -177.8087 -175.7864 -56.7236 62.5387 65.8223 -55.4099 -174.9403 -175.3582 63.4096 -56.1208 -56.1726 -177.4048 63.0648 58.615 178.0493 -62.4753 -58.4903 60.944 -179.5806 -177.5592 -58.1249 61.3505 65.1212 -175.7734 -56.6782 -57.637 61.4684 -179.4364 -176.8283 -57.723 61.3723 55.3543 -65.6768 174.9179 178.417 57.386 -62.0194 -62.1299 176.8391 57.4337 61.8824 -178.6177 -59.1586 -58.5468 60.953 -179.5878 -178.5461 -59.0463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.1705 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2,3,4,5,6)(7,8)/rA:30SiOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.599349 0.000000 1.912770 2.871464 0.000000 1.912758 2.871443 3.223523 0.000000 2.812440 3.238649 1.545403 4.529347 0.000000 2.873827 3.415681 1.540411 3.647675 2.514230 0.000000 2.817791 4.176085 1.544953 3.629349 2.515184 2.518579 0.000000 2.818010 4.176227 3.629501 1.544921 5.014259 4.205993 3.345997 0.000000 2.873579 3.415226 3.647496 1.540439 5.038872 3.391311 4.206048 2.518598 0.000000 2.812441 3.238683 4.529359 1.545405 5.623279 5.039166 5.014009 2.515149 2.514258 0.000000 1.454040 2.434841 2.747204 2.747204 3.194677 4.076526 3.192002 3.192410 4.076376 3.194646 0.000000 3.038158 2.883876 2.205774 4.809260 1.096558 2.774140 3.490776 5.580690 5.187252 5.750011 3.558129 0.000000 3.807261 4.275241 2.187678 5.386671 1.096600 2.761356 2.752789 5.720976 5.754622 6.593266 4.199072 1.762486 0.000000 2.991847 3.505944 2.208895 4.793745 1.097263 3.491058 2.784784 5.152256 5.588303 5.725364 2.839221 1.771343 1.761941 0.000000 3.069038 3.756093 2.202475 3.206383 3.492788 1.101791 2.805614 3.675094 2.631795 4.655348 4.365752 3.791126 3.788834 4.369141 0.000000 3.108816 3.098802 2.199684 3.987717 2.758061 1.096009 3.490985 4.865137 3.583096 5.187182 4.394185 2.565328 3.092427 3.784286 1.772748 0.000000 3.854648 4.423452 2.186943 4.646541 2.780379 1.096138 2.744613 4.997776 4.345544 6.086946 4.916125 3.140833 2.575783 3.792388 1.768630 1.762900 0.000000 2.999599 4.416445 2.208778 3.925094 2.782941 3.494433 1.097329 3.483302 4.825738 5.109720 2.838668 3.808000 3.112503 2.602529 3.823130 4.366304 3.764355 0.000000 3.811076 5.028126 2.187106 4.647866 2.754461 2.763315 1.096362 4.319778 5.033087 6.076763 4.198034 3.766155 2.536669 3.118189 3.158273 3.763914 2.534639 1.761497 0.000000 3.045318 4.514088 2.207915 3.217150 3.494846 2.783313 1.101741 2.626239 3.675390 4.665274 3.552723 4.370101 3.770323 3.813079 2.619099 3.814013 3.089716 1.776582 1.766902 0.000000 3.045241 4.514008 3.217011 2.207910 4.665176 3.675079 2.626028 1.101747 2.783608 3.494840 3.552691 5.359070 5.194327 4.906728 3.117670 4.513837 4.289644 2.950061 3.461677 1.698369 0.000000 3.811265 5.028216 4.647818 2.187103 6.076864 5.032661 4.319675 1.096361 2.763117 2.754702 4.198615 6.614082 6.756794 6.246990 4.331122 5.663002 5.798655 4.488427 5.217586 3.461710 1.766899 0.000000 3.000199 4.416939 3.925755 2.208718 5.110581 4.826112 3.483652 1.097327 3.494428 2.782627 2.839533 5.745717 5.851984 5.012100 4.485464 5.502516 5.586026 3.266734 4.488735 2.950560 1.776565 1.761509 0.000000 3.108098 3.097784 3.986869 2.199763 5.186100 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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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74955 1.22052 0.89700 1.08357 0.80141 0.36908 1.97751 1.97102 1.97655 0.00907 0.01406 0.00959 0.47109 0.34862 0.45625 0.10535 0.05672 0.22071 1.13168 0.86042 0.87882 0.86211 1.28726 1.12386 1.24040 0.61009 0.33732 0.51262 1.17431 0.81419 0.69566 0.64771 0.90207 0.86036 0.84258 0.16733 0.06250 0.00943 1.17431 0.81419 0.69570 0.64763 0.89956 0.85965 0.84582 0.16377 0.06131 0.01412 1.17426 0.81426 0.72537 0.68902 0.87832 0.91035 0.91907 0.16903 0.20094 0.22451 1.17425 0.81421 0.72397 0.69539 0.92085 0.91788 0.87074 0.21498 0.22693 0.13640 1.17425 0.81423 0.72288 0.69587 0.92397 0.87738 0.90708 0.22329 0.15842 0.20096 1.17425 0.81423 0.72291 0.69580 0.92255 0.87754 0.90837 0.22159 0.15820 0.20264 1.17425 0.81421 0.72398 0.69539 0.92310 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AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2,3,4,5,6)(7,8)/rA:30SiOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749777 0.000000 1.946561 3.028729 0.000000 1.934634 2.881804 3.354095 0.000000 2.831948 3.219451 1.556420 4.593321 0.000000 2.916732 3.679279 1.552038 3.672360 2.527616 0.000000 2.865069 4.331388 1.553525 3.982231 2.531820 2.539986 0.000000 2.884189 4.268354 3.711746 1.553528 5.182348 3.935937 3.763378 0.000000 2.875863 3.173632 3.911619 1.554166 5.066385 3.642018 4.843066 2.545893 0.000000 2.820170 3.315686 4.615224 1.556878 5.647762 5.148924 5.180228 2.534388 2.528141 0.000000 1.524435 2.673300 2.779837 2.830195 3.351111 4.123692 3.070244 3.438244 4.141497 3.131179 0.000000 3.067288 2.843163 2.215079 4.749588 1.106476 2.755322 3.510097 5.595764 4.952921 5.740996 3.829635 0.000000 3.837098 4.296651 2.197282 5.492641 1.108695 2.789063 2.741874 5.895603 5.896045 6.647868 4.307920 1.786168 0.000000 2.980871 3.352432 2.224193 4.887543 1.108169 3.513612 2.822189 5.499043 5.604699 5.705803 2.984126 1.796046 1.785725 0.000000 3.179125 4.178842 2.215674 3.345481 3.509666 1.106142 2.777070 3.277531 3.247566 4.898737 4.386512 3.806069 3.785453 4.395495 0.000000 3.084000 3.305652 2.214148 3.758963 2.817400 1.106104 3.518064 4.365012 3.361532 5.146498 4.475731 2.590122 3.208734 3.829972 1.790146 0.000000 3.899453 4.614625 2.192647 4.756470 2.729718 1.109324 2.804135 4.871602 4.708309 6.238499 4.954606 3.027256 2.528411 3.772860 1.786400 1.789736 0.000000 3.043938 4.492004 2.215587 4.338022 2.781784 3.518109 1.106571 4.172696 5.433049 5.274234 2.685580 3.825162 3.073751 2.617463 3.818136 4.391878 3.808313 0.000000 3.863382 5.176306 2.194484 4.980406 2.775669 2.764228 1.108925 4.687211 5.676326 6.251090 4.119408 3.776309 2.521464 3.182678 3.077651 3.800013 2.568891 1.788636 0.000000 3.084360 4.731010 2.218898 3.640642 3.515368 2.821308 1.105882 3.024519 4.543460 4.870701 3.333837 4.391180 3.774536 3.842380 2.604637 3.831278 3.205794 1.788134 1.786670 0.000000 3.139358 4.581068 3.350922 2.220159 4.901491 3.273333 3.299869 1.106361 2.799389 3.517753 3.891882 5.368139 5.447881 5.386290 2.438105 3.845778 4.084729 3.953094 4.049177 2.461492 0.000000 3.869548 5.065808 4.777379 2.188697 6.252393 4.830418 4.830326 1.108710 2.791627 2.744990 4.405043 6.602316 6.963357 6.589477 4.048326 5.165335 5.754425 5.246097 5.706253 4.012123 1.785733 0.000000 3.063577 4.623348 3.884091 2.221499 5.279256 4.447836 3.585927 1.107453 3.527472 2.814992 3.103167 5.851108 5.975057 5.403403 3.908483 5.026151 5.304929 3.733366 4.554173 2.817305 1.792362 1.786287 0.000000 3.021876 2.670795 4.183403 2.205309 5.053241 3.970528 5.354385 3.515577 1.104383 2.795055 4.315435 4.717409 5.949565 5.559369 3.848732 3.423147 5.023873 5.880037 6.178882 5.253344 3.816075 3.810548 4.390717 0.000000 3.133567 3.563205 3.578118 2.219890 4.779722 2.908637 4.514806 2.797150 1.105238 3.512106 4.538414 4.683670 5.451853 5.499509 2.398534 2.626994 3.887386 5.290946 5.183845 4.217932 2.595369 3.140667 3.826564 1.789412 0.000000 3.863892 4.169613 4.939727 2.190592 6.157286 4.595812 5.727265 2.797805 1.109094 2.736058 4.980532 6.060524 6.966615 6.680168 4.030484 4.342304 5.620399 6.311512 6.558826 5.273171 3.152317 2.584874 3.819582 1.794487 1.787379 0.000000 3.023593 3.756692 4.803301 2.220315 5.780674 5.600085 5.111596 2.788253 3.511636 1.106771 2.771669 6.025332 6.770243 5.652209 5.392299 5.758031 6.639048 4.988344 6.215964 4.804728 3.830391 3.087204 2.613799 3.822967 4.394643 3.759282 0.000000 3.825225 4.288635 5.502752 2.194721 6.636915 5.843429 6.002290 2.776386 2.752379 1.109003 4.190269 6.714390 7.602427 6.763938 5.426307 5.817334 6.931190 6.168570 7.045713 5.541977 3.784519 2.522614 3.169548 3.132830 3.764409 2.492389 1.790008 0.000000 2.987551 2.860336 4.884725 2.211239 5.674025 5.434721 5.689777 3.510073 2.785245 1.105249 3.351119 5.581191 6.737471 5.689168 5.361966 5.239547 6.531177 5.752167 6.745281 5.563416 4.390038 3.770579 3.832772 2.596669 3.823118 3.091745 1.791566 1.792035 0.000000 2.405940 0.982513 3.354093 3.816257 3.073766 4.142888 4.645405 5.143692 4.144776 4.150535 2.974889 2.564676 4.129250 3.018082 4.820293 3.760452 4.934931 4.675760 5.402247 5.226231 5.422299 5.989703 5.390948 3.580855 4.468270 5.142546 4.449947 5.158449 3.607409 0.000000 1.5222152 0.7837037 0.6877551 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= 145 145 145 146 146 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 25920 LenC2= 5311 LenP2D= 17638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -680.434765147387 -680.537990011228 -0.103224863841 -680.842350428344 -0.304360417116 -680.848938387981 -0.006587959637 -680.853028833126 -0.004090445145 -680.853159192541 -0.000130359415 -680.853173798275 -0.000014605734 -680.853240664125 -0.000066865850 -680.853241031502 -0.000000367377 -680.853241028171 0.000000003332 -680.853241051705 -0.000000023535 -680.853241052347 -0.000000000642 -680.853241052418 -0.000000000071 -680.853241052429 -0.000000000012 -680.853241052 14 6.785011810512e+02 -3.032923589913e+03 9.569771890155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98353326e-02 -1.40423776e-01 -3.26919089e-01 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 14 8 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 -0.000623203 0.038883315 0.004985033 -0.001456052 0.039792712 0.024859627 0.004125120 0.003137370 0.002411127 -0.004685757 0.003730540 0.002023729 -0.000079292 -0.000943907 0.000074444 -0.002643644 0.001911225 -0.001929903 -0.000038367 0.003057955 -0.001355371 0.000331136 0.002791849 -0.001297868 0.002767937 0.001967362 -0.001622028 0.000129730 -0.000855799 0.000057575 -0.001391177 -0.000318296 0.024030151 -0.001382768 -0.005278604 -0.003331296 0.006678131 0.005386686 -0.001582001 -0.001657975 -0.001572902 0.006183947 0.003873826 0.001074605 -0.000472542 -0.000715437 -0.006279717 -0.003377390 0.007881283 0.004010363 0.000496138 -0.001769479 -0.001665566 0.006198516 0.007968662 0.002823672 -0.001793801 0.003714315 0.001002066 0.000089238 -0.003718017 0.000917299 -0.000352867 -0.007750690 0.002871369 -0.002666050 0.001138514 -0.001845591 0.006290670 0.001198751 -0.006283733 -0.003232788 -0.003762658 0.001023649 -0.000929786 -0.007918054 0.003871372 -0.000543516 0.000876492 -0.001545678 0.006314846 -0.006474836 0.005287654 -0.002430026 0.001765980 -0.005340341 -0.003104297 0.003617529 -0.091610927 -0.053993512 0.091610927 0.013599526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -680.886564451015 -680.886609559279 -0.000045108264 -680.886606780448 0.000002778831 -680.886610533657 -0.000003753209 -680.886625284917 -0.000014751260 -680.886625948802 -0.000000663886 -680.886625944377 0.000000004426 -680.886625969009 -0.000000024632 -680.886625970056 -0.000000001048 -680.886625970265 -0.000000000209 -680.886625970262 0.000000000003 -680.886625970 11 6.776753250099e+02 -3.003364749439e+03 9.426264244122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -65.455890 -18.740641 -9.902961 -9.899961 -9.887471 -9.884558 -9.883570 -9.882856 -9.876162 -9.873571 -5.076140 -3.488756 -3.485990 -3.484675 -0.886042 -0.725362 -0.716240 -0.615543 -0.613799 -0.609396 -0.603711 -0.521445 -0.481336 -0.456588 -0.419251 -0.396907 -0.389625 -0.384457 -0.375119 -0.373565 -0.355856 -0.341280 -0.335924 -0.330593 -0.326456 -0.318335 -0.310647 -0.291111 -0.287531 -0.281125 -0.278990 -0.268537 -0.263145 -0.234092 -0.214399 0.012996 0.045088 0.067456 0.081514 0.090151 0.105485 0.113651 0.114800 0.116687 0.121437 0.131206 0.134506 0.140977 0.148379 0.157594 0.163305 0.167292 0.176656 0.177527 0.179697 0.192440 0.196041 0.215886 0.216689 0.220994 0.226338 0.235950 0.238970 0.255101 0.262604 0.280042 0.288817 0.292507 0.304383 0.311283 0.326314 0.334842 0.357008 0.366260 0.385536 0.390365 0.397553 0.400611 0.409384 0.416576 0.429216 0.433881 0.470977 0.480138 0.496448 0.513599 0.533234 0.540695 0.566801 0.580059 0.625065 0.680188 0.738653 0.770248 0.828948 0.863147 0.900728 0.917794 0.941940 0.954159 0.962540 0.976821 0.985232 1.035016 1.043846 1.055167 1.062978 1.081804 1.093218 1.113496 1.130256 1.152259 1.170077 1.170822 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1.661064 1.368124 1.316249 2.048333 2.462177 2.734519 2.465389 2.216859 1.981562 2.399003 2.102621 2.091161 2.003347 2.114378 2.163608 2.007994 2.140767 2.024653 2.504540 2.657041 2.706853 3.088852 3.200694 2.886482 2.978849 3.140216 2.971397 3.034644 2.910099 2.702655 2.744316 2.659172 2.707449 2.657380 2.663258 2.627846 2.606798 2.600509 2.609501 2.662590 2.736508 2.696153 2.678373 2.735008 2.715941 2.709318 2.783734 2.683635 2.907337 4.758213 9.791995 9.732940 9.711619 22.017525 57.413579 57.411280 57.397954 57.396077 57.395888 57.396701 57.376567 57.377371 105.853359 369.922377 6.776753250099D+02 PT3213.400S 2018-03-25T21:54:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Si O 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 1.262333 -0.844590 -0.176129 -0.176062 -0.705115 -0.695599 -0.698335 -0.698090 -0.695680 -0.705240 -0.111982 0.224553 0.211724 0.219960 0.208220 0.219558 0.211704 0.222485 0.217121 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0.09163 -0.04842 -0.10379 -0.14416 0.04261 -0.05681 -0.10926 0.07934 0.04423 -0.05633 0.00912 0.01604 0.00547 0.01044 0.00323 0.01913 -0.00420 0.01236 -0.03987 -0.01437 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74960 1.22046 0.89771 1.08294 0.81154 0.42432 1.97699 1.97038 1.97422 0.00918 0.01328 0.01029 0.46765 0.36411 0.43971 0.14430 0.10423 0.26033 1.13224 0.85977 0.91951 0.95908 1.18636 1.06183 1.22061 0.50371 0.36920 0.55564 1.17437 0.81418 0.69565 0.65842 0.88631 0.84862 0.84116 0.17357 0.05136 0.01258 1.17437 0.81420 0.69851 0.65736 0.87970 0.84881 0.85006 0.16427 0.04160 0.03626 1.17429 0.81429 0.72332 0.70084 0.87790 0.89497 0.91643 0.19109 0.20247 0.22110 1.17428 0.81427 0.72318 0.70310 0.91454 0.90370 0.87389 0.22430 0.20412 0.15181 1.17428 0.81427 0.72284 0.70429 0.91417 0.88840 0.88989 0.23272 0.18289 0.17632 1.17429 0.81427 0.72299 0.70190 0.91548 0.86455 0.91086 0.23499 0.13812 0.21364 1.17427 0.81426 0.72215 0.70979 0.91426 0.93148 0.85051 0.21151 0.24309 0.12641 1.17429 0.81428 0.72398 0.69992 0.86756 0.91291 0.91102 0.16293 0.20921 0.20955 0.49273 0.61523 0.51031 0.26775 0.50894 0.27252 0.51106 0.27132 0.51236 0.28062 0.51055 0.26241 0.50935 0.28402 0.51037 0.26942 0.50914 0.27838 0.51282 0.26071 0.51237 0.27855 0.50900 0.27604 0.51080 0.27366 0.50828 0.23893 0.51397 0.26618 0.50958 0.28838 0.51098 0.27750 0.50941 0.28400 0.50905 0.24759 0.48040 0.15631 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 Si O 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 1.078752 -0.767952 -0.156223 -0.165130 -0.716706 -0.687193 -0.700086 -0.691102 -0.697741 -0.685650 -0.107957 0.221937 0.218544 0.217626 0.207021 0.227041 0.206632 0.220213 0.212479 0.226473 0.209085 0.214964 0.215540 0.252786 0.219850 0.202038 0.211525 0.206589 0.243357 0.363287 0.00000 4.41674346e-01 1.72064365e-01 2.48209150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1226 0.4373 0.6309 1.3600 -71.7120 -72.0032 -75.7473 -3.4617 -0.1104 -1.7429 1.4422 1.1510 -2.5931 -3.4617 -0.1104 -1.7429 3.8574 -21.4591 7.1098 11.2863 -0.3927 0.2889 1.4622 -0.5964 4.6928 0.5175 -1603.3027 -615.7616 -504.1784 -7.6165 -56.4922 -38.8863 -18.2119 -67.7485 -6.9213 -378.6945 -356.6003 -202.2238 -4.5537 -23.1599 -8.1757 0 -680.886626 9.669E-9 9.092E-5 1.072206,0.8557086,-1.9279146,-2.5737124,-0.0820519,-1.2957992 C01 [X(C8H20O1Si1)] 0.4416743 0.1720644 0.2482092 @ -0.000048949 0.000436797 0.000258285 0.000240429 -0.000452420 -0.000066476 0.000084091 -0.000186747 -0.000121500 0.000041439 -0.000109167 -0.000111019 -0.000046412 0.000063671 0.000057115 0.000002089 -0.000028022 0.000015193 -0.000048790 0.000089084 0.000022213 -0.000005530 -0.000039029 0.000027405 -0.000010679 0.000073589 0.000071114 0.000020330 -0.000029703 -0.000028039 -0.000002943 -0.000016265 -0.000060003 -0.000031169 0.000054625 -0.000028712 0.000013720 0.000009795 0.000015168 0.000005405 0.000012726 -0.000012955 0.000029280 -0.000013630 0.000020366 0.000006365 0.000019565 -0.000010243 -0.000001641 0.000015255 0.000007135 0.000000844 -0.000002776 0.000037080 0.000017741 0.000014878 -0.000009192 0.000021130 -0.000000464 0.000017344 -0.000018761 -0.000013139 -0.000015687 -0.000009261 -0.000008357 -0.000004064 -0.000007175 0.000002889 0.000007184 0.000019397 -0.000025532 -0.000006401 -0.000027503 -0.000026604 -0.000009095 -0.000032019 -0.000009604 -0.000005038 -0.000011144 -0.000006332 0.000006920 -0.000024678 -0.000000622 0.000003080 0.000032754 0.000009292 -0.000000454 -0.000208358 0.000166249 -0.000076726 140.1705 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2,3,4,5,6)(7,8)/rA:30SiOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000277991 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H20OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1705 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2,3,4,5,6)(7,8)/rA:30SiOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31560.inp" -scrdir="/scratch/" chk=000277991-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 000277991 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 28 16 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 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 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 (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| 0.000395 0.000092 0.110965 0.031427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.547600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.1763778361 148 332 148 45 45 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 30 30 30 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 0 140.1705 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2,3,4,5,6)(7,8)/rA:30SiOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749778 0.000000 1.946561 3.028730 0.000000 1.934634 2.881804 3.354095 0.000000 2.831947 3.219451 1.556419 4.593320 0.000000 2.916731 3.679279 1.552038 3.672359 2.527615 0.000000 2.865069 4.331389 1.553525 3.982231 2.531820 2.539986 0.000000 2.884190 4.268355 3.711747 1.553528 5.182348 3.935938 3.763379 0.000000 2.875863 3.173632 3.911620 1.554166 5.066385 3.642019 4.843066 2.545892 0.000000 2.820170 3.315686 4.615224 1.556877 5.647762 5.148924 5.180227 2.534388 2.528140 0.000000 1.524435 2.673300 2.779837 2.830195 3.351111 4.123692 3.070244 3.438245 4.141496 3.131179 0.000000 3.067288 2.843163 2.215078 4.749588 1.106476 2.755322 3.510096 5.595764 4.952921 5.740995 3.829635 0.000000 3.837098 4.296651 2.197282 5.492641 1.108696 2.789062 2.741873 5.895603 5.896045 6.647868 4.307920 1.786168 0.000000 2.980871 3.352433 2.224192 4.887543 1.108169 3.513611 2.822189 5.499044 5.604699 5.705803 2.984127 1.796046 1.785726 0.000000 3.179125 4.178842 2.215674 3.345481 3.509666 1.106141 2.777070 3.277531 3.247567 4.898737 4.386512 3.806068 3.785453 4.395495 0.000000 3.084000 3.305652 2.214148 3.758962 2.817400 1.106105 3.518064 4.365012 3.361532 5.146497 4.475731 2.590121 3.208734 3.829972 1.790146 0.000000 3.899453 4.614625 2.192647 4.756469 2.729718 1.109324 2.804135 4.871602 4.708309 6.238498 4.954605 3.027255 2.528411 3.772860 1.786399 1.789736 0.000000 3.043938 4.492005 2.215587 4.338022 2.781784 3.518109 1.106572 4.172697 5.433049 5.274234 2.685580 3.825162 3.073751 2.617463 3.818136 4.391879 3.808313 0.000000 3.863381 5.176306 2.194483 4.980405 2.775668 2.764227 1.108924 4.687211 5.676326 6.251089 4.119407 3.776309 2.521464 3.182677 3.077651 3.800012 2.568891 1.788636 0.000000 3.084360 4.731011 2.218898 3.640642 3.515368 2.821308 1.105883 3.024519 4.543461 4.870700 3.333837 4.391180 3.774536 3.842380 2.604637 3.831278 3.205795 1.788135 1.786670 0.000000 3.139357 4.581068 3.350922 2.220160 4.901490 3.273333 3.299869 1.106361 2.799390 3.517753 3.891882 5.368139 5.447880 5.386290 2.438105 3.845778 4.084729 3.953094 4.049176 2.461491 0.000000 3.869548 5.065808 4.777380 2.188697 6.252392 4.830418 4.830326 1.108709 2.791627 2.744989 4.405043 6.602315 6.963357 6.589477 4.048327 5.165335 5.754424 5.246097 5.706252 4.012123 1.785734 0.000000 3.063577 4.623348 3.884092 2.221500 5.279256 4.447836 3.585927 1.107453 3.527472 2.814991 3.103167 5.851108 5.975058 5.403403 3.908483 5.026151 5.304929 3.733366 4.554173 2.817305 1.792362 1.786286 0.000000 3.021876 2.670795 4.183404 2.205309 5.053240 3.970528 5.354385 3.515578 1.104384 2.795054 4.315435 4.717408 5.949565 5.559369 3.848732 3.423147 5.023872 5.880038 6.178881 5.253344 3.816076 3.810548 4.390718 0.000000 3.133567 3.563206 3.578119 2.219890 4.779722 2.908637 4.514806 2.797150 1.105239 3.512106 4.538414 4.683670 5.451853 5.499509 2.398534 2.626994 3.887385 5.290946 5.183845 4.217932 2.595369 3.140667 3.826564 1.789412 0.000000 3.863892 4.169613 4.939728 2.190592 6.157286 4.595812 5.727266 2.797804 1.109094 2.736058 4.980532 6.060524 6.966616 6.680168 4.030484 4.342304 5.620399 6.311513 6.558826 5.273171 3.152318 2.584875 3.819582 1.794487 1.787379 0.000000 3.023593 3.756692 4.803301 2.220316 5.780673 5.600085 5.111596 2.788253 3.511636 1.106771 2.771669 6.025332 6.770243 5.652209 5.392299 5.758031 6.639047 4.988344 6.215963 4.804728 3.830391 3.087204 2.613799 3.822967 4.394642 3.759282 0.000000 3.825225 4.288635 5.502752 2.194722 6.636914 5.843429 6.002290 2.776386 2.752379 1.109003 4.190269 6.714390 7.602428 6.763939 5.426308 5.817334 6.931190 6.168571 7.045713 5.541977 3.784520 2.522614 3.169548 3.132830 3.764409 2.492389 1.790009 0.000000 2.987551 2.860337 4.884725 2.211239 5.674025 5.434721 5.689777 3.510074 2.785245 1.105249 3.351119 5.581192 6.737472 5.689168 5.361967 5.239547 6.531177 5.752167 6.745281 5.563417 4.390038 3.770579 3.832772 2.596669 3.823118 3.091745 1.791566 1.792035 0.000000 2.405940 0.982513 3.354092 3.816256 3.073766 4.142887 4.645405 5.143693 4.144776 4.150535 2.974889 2.564676 4.129250 3.018082 4.820292 3.760451 4.934931 4.675760 5.402246 5.226231 5.422298 5.989703 5.390948 3.580855 4.468270 5.142546 4.449947 5.158450 3.607409 0.000000 C8H20OSi 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 0 140.1705 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2,3,4,5,6)(7,8)/rA:30SiOCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5222153 0.7837037 0.6877551 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= 5460 NPrTT= 25920 LenC2= 5311 LenP2D= 17638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -680.486985175744 -680.556524058440 -0.069538882696 -680.858273704986 -0.301749646546 -680.878448461820 -0.020174756834 -680.886113671642 -0.007665209822 -680.886416127525 -0.000302455883 -680.886436239529 -0.000020112004 -680.886436810293 -0.000000570764 -680.886533618752 -0.000096808459 -680.886534431581 -0.000000812829 -680.886534420986 0.000000010595 -680.886534496268 -0.000000075282 -680.886534498529 -0.000000002261 -680.886534498898 -0.000000000368 -680.886534498933 -0.000000000035 -680.886534498942 -0.000000000010 -680.886534499 16 6.776756259208e+02 -3.003365181500e+03 9.426266432444e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 402653184 MDV= 341774984 LenX= 341774984 LenY= 341752639 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454429. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.98D-15 1.08D-09 XBig12= 1.18D+02 3.53D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.98D-15 1.08D-09 XBig12= 5.05D+00 3.52D-01. 90 vectors produced by pass 2 Test12= 4.98D-15 1.08D-09 XBig12= 6.31D-03 1.07D-02. 90 vectors produced by pass 3 Test12= 4.98D-15 1.08D-09 XBig12= 1.34D-06 1.34D-04. 31 vectors produced by pass 4 Test12= 4.98D-15 1.08D-09 XBig12= 7.59D-11 7.85D-07. 3 vectors produced by pass 5 Test12= 4.98D-15 1.08D-09 XBig12= 2.54D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.379 0.948 107.905 -0.431 -0.327 103.747 190.529 -0.082 175.803 -2.286 0.842 172.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.400S 2018-03-25T21:59:16.000+02:00 -65.45589 -18.74064 -9.90294 -9.89995 -9.88746 -9.88455 -9.88356 -9.88285 -9.87616 -9.87357 -5.07614 -3.48876 -3.48599 -3.48468 -0.88604 -0.72535 -0.71624 -0.61554 -0.61380 -0.60939 -0.60371 -0.52144 -0.48133 -0.45658 -0.41924 -0.39690 -0.38963 -0.38445 -0.37512 -0.37357 -0.35585 -0.34127 -0.33592 -0.33059 -0.32646 -0.31833 -0.31065 -0.29111 -0.28753 -0.28112 -0.27899 -0.26854 -0.26314 -0.23409 -0.21439 0.01304 0.04512 0.06747 0.08154 0.09017 0.10549 0.11366 0.11480 0.11669 0.12144 0.13121 0.13451 0.14099 0.14838 0.15760 0.16330 0.16730 0.17666 0.17753 0.17971 0.19245 0.19604 0.21588 0.21669 0.22100 0.22634 0.23595 0.23896 0.25510 0.26258 0.28004 0.28882 0.29251 0.30438 0.31129 0.32631 0.33485 0.35701 0.36626 0.38554 0.39036 0.39755 0.40060 0.40939 0.41658 0.42920 0.43389 0.47095 0.48015 0.49645 0.51361 0.53323 0.54069 0.56680 0.58017 0.62505 0.68016 0.73865 0.77026 0.82895 0.86315 0.90074 0.91781 0.94198 0.95417 0.96255 0.97682 0.98524 1.03500 1.04384 1.05518 1.06298 1.08181 1.09323 1.11350 1.13026 1.15226 1.17008 1.17083 1.18721 1.20148 1.21983 1.24538 1.27492 1.27876 1.29213 1.30984 1.34116 1.52039 4.95037 5.00916 5.10109 5.66787 22.51101 22.53671 22.63537 22.63699 22.64712 22.64878 22.68017 22.68188 41.47640 143.01393 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 Si O 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 1.079724 -0.767987 -0.156379 -0.165918 -0.716756 -0.687239 -0.700085 -0.690727 -0.697689 -0.685542 -0.108019 0.221941 0.218536 0.217627 0.207030 0.227021 0.206618 0.220178 0.212474 0.226429 0.209018 0.214888 0.215448 0.252796 0.219847 0.202043 0.211507 0.206577 0.243342 0.363298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si O C C C C C C C C 0.971705 -0.404690 -0.156379 -0.165918 -0.058652 -0.046571 -0.041004 -0.051374 -0.023003 -0.024115 0.00000 4.70547198e-01 -1.83677932e-01 -1.76277906e-01 1.29379451e+02 9.48016080e-01 1.07904587e+02 -4.31277048e-01 -3.26697570e-01 1.03746856e+02 -24.3551 -22.1003 -13.2835 -0.0022 -0.0021 -0.0015 45.6086 57.8476 116.2113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8594 56.9825 116.1664 146.3556 172.5244 197.6923 200.6160 212.4483 231.1407 239.8711 241.3855 261.0082 268.0969 278.1612 289.9602 307.2386 338.2962 360.4549 366.6445 397.3029 403.0752 441.0801 545.1153 598.6744 703.6274 738.2311 805.7741 811.5474 816.6851 898.2048 935.2663 936.8631 940.5873 941.7775 942.3943 947.7125 999.2938 1008.6560 1011.0595 1014.6080 1189.6161 1193.9674 1198.0312 1201.8585 1205.1050 1208.1701 1369.7311 1370.9424 1373.3158 1375.1415 1396.2474 1401.6602 1456.4535 1458.6840 1462.6070 1465.9970 1467.3619 1470.6003 1478.1773 1480.1094 1482.7664 1486.2066 1491.8659 1496.1259 2037.4257 2950.7167 2952.4876 2952.7661 2956.4598 2957.3224 2962.1742 3037.4962 3040.0415 3041.5991 3047.0543 3047.4051 3054.6759 3057.3403 3059.0669 3064.8922 3068.7335 3074.8875 3086.2653 3689.4667 2.9613 3.1187 3.2886 2.8918 3.1710 1.6510 1.0314 1.2781 1.5954 1.5405 1.9656 1.2299 1.1748 1.1218 1.0596 2.6761 2.4084 2.2294 2.2523 2.6726 2.6743 3.4681 2.9421 3.0411 3.2251 1.2396 1.1563 2.7012 2.5759 1.4488 1.7028 1.7554 1.3542 1.4405 1.6683 1.2277 1.3911 1.3969 1.3788 1.3882 2.6354 2.5858 2.5036 2.7302 2.5429 2.4836 1.1841 1.1852 1.1837 1.1825 1.1953 1.1937 1.0480 1.0494 1.0496 1.0469 1.0488 1.0487 1.0486 1.0489 1.0495 1.0488 1.0527 1.0526 1.0412 1.0351 1.0355 1.0361 1.0365 1.0366 1.0382 1.0991 1.0986 1.0979 1.0972 1.0965 1.0948 1.0996 1.0989 1.0994 1.0986 1.0994 1.0994 1.0670 0.0035 0.0060 0.0261 0.0365 0.0556 0.0380 0.0245 0.0340 0.0502 0.0522 0.0675 0.0494 0.0498 0.0511 0.0525 0.1488 0.1624 0.1707 0.1784 0.2486 0.2560 0.3975 0.5151 0.6422 0.9407 0.3980 0.4423 1.0482 1.0122 0.6887 0.8776 0.9078 0.7059 0.7528 0.8729 0.6497 0.8184 0.8373 0.8304 0.8420 2.1974 2.1718 2.1171 2.3235 2.1758 2.1359 1.3089 1.3124 1.3153 1.3175 1.3729 1.3818 1.3098 1.3156 1.3229 1.3256 1.3305 1.3362 1.3499 1.3539 1.3595 1.3649 1.3804 1.3882 2.5464 5.3099 5.3183 5.3223 5.3380 5.3416 5.3673 5.9747 5.9821 5.9846 6.0018 5.9993 6.0189 6.0560 6.0590 6.0847 6.0953 6.1241 6.1699 8.5576 0.2314 0.4470 0.1764 1.9326 3.3360 0.6327 4.1561 19.8696 52.9055 41.2021 6.8003 0.6075 0.0652 10.0383 12.2042 5.4936 1.9240 0.3372 0.4314 9.7104 2.5407 17.0992 5.5741 8.6314 183.0404 66.0501 161.2456 10.7594 49.4093 50.1856 4.3517 4.3072 1.9726 2.4820 4.6673 0.9357 4.0316 6.0182 6.0118 5.2493 0.3679 0.3124 1.0274 1.8447 8.3940 4.3793 5.3192 3.1240 26.8952 37.3110 23.3497 4.3212 0.8372 1.6863 0.3508 1.9698 1.3429 0.8841 11.9779 3.6047 25.6125 18.3869 33.4628 20.2938 150.7338 44.6099 29.5170 35.8265 69.6900 34.1947 47.5413 12.1397 8.0523 55.8748 55.1777 83.0112 35.0429 13.6817 41.6099 32.3167 41.3235 22.6823 25.3805 24.0104 14 8 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 0.00 0.02 0.03 0.00 -0.03 0.14 0.01 0.01 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