Gaussian 09 GINC-KIMIK2073 CBGUSER 000074576 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.2453999999999 0 1 AuxInfo=1/0/N:17,5,10,15,16,11,13,12,14,6,8,7,9,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35SiOC3C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3;s4;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s5;s5;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28192.inp" -scrdir="/scratch/" chk=000074576.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074576 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 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 2 3 4 5 10 6 8 7 9 18 19 20 11 21 12 22 13 23 14 24 17 25 26 15 27 16 28 15 29 16 30 31 32 33 34 35 1.6747 1.8637 1.8874 1.8643 1.4201 1.3949 1.3948 1.3831 1.3831 1.0943 1.0943 1.0943 1.3949 1.0877 1.395 1.0869 1.3948 1.087 1.395 1.0863 1.5137 1.0967 1.097 1.3948 1.0861 1.3948 1.0862 1.3948 1.0862 1.3949 1.0861 1.086 1.0861 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 6 1 1 7 1 1 1 18 18 19 3 3 11 4 4 12 3 3 13 4 4 14 2 2 2 17 17 25 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 10 10 10 33 33 34 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 10 6 8 8 7 9 9 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 14 24 24 17 25 26 25 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 33 34 35 34 35 35 108.2389 107.4458 112.6543 102.9269 114.0429 110.9063 119.7192 120.003 119.9979 119.9991 119.1509 119.1416 121.7075 110.6414 111.0554 111.3438 107.8029 107.8409 108.0117 119.9988 121.6101 118.3908 119.1444 122.2381 118.6173 120.0008 121.9058 118.0934 119.1481 122.5905 118.2614 109.0149 110.7003 110.2964 108.8574 109.1053 108.8347 119.9998 120.0186 119.9816 120.0047 120.0071 119.9882 120.003 120.023 119.9739 119.9957 120.0257 119.9786 119.9985 120.0011 120.0004 119.9996 120.0044 119.9959 110.9712 110.6313 110.6149 108.8109 108.8064 106.8904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 4 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 2 2 2 25 25 25 26 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 10 10 10 6 8 6 8 6 8 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 17 25 26 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 33 34 35 33 34 35 33 34 35 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 59.9951 170.5105 -67.045 53.5456 -126.4547 -60.0018 119.9979 179.7797 -0.2205 -174.1243 5.8664 -59.9991 119.9915 62.3549 -117.6544 -57.7318 61.9452 -177.6459 178.3806 -61.9424 58.4665 62.7454 -177.5775 -57.1687 179.9977 -60.2875 60.2245 179.9956 -0.2076 -0.0042 179.7927 -179.9925 0.0067 0.0073 -179.9936 179.9912 -0.1683 0.0007 179.8413 -179.9912 0.0873 -0.0007 -179.9223 -0.0097 179.9561 -179.8131 0.1528 -0.0028 179.9677 -179.8491 0.1214 0.0035 179.9974 -179.9957 -0.0018 0.0028 -179.9809 179.9277 -0.056 -179.8996 -59.0163 59.2338 59.2506 -179.8661 -61.616 -59.3919 61.4915 179.7415 0.0205 179.9893 -179.9453 0.0234 0.0048 179.9975 -179.9657 0.0269 -0.0174 -179.9861 179.9887 0.02 -0.0048 -179.9975 179.9789 -0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9338 LenP2D= 29863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.97D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00159 0.00287 0.00608 0.01012 0.01590 0.01739 0.02062 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02165 0.02173 0.02187 0.02195 0.02232 0.02251 0.02295 0.02495 0.04002 0.05452 0.05745 0.05833 0.05944 0.06152 0.06225 0.06940 0.08366 0.11424 0.12722 0.13644 0.14746 0.15560 0.15982 0.15994 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16022 0.16076 0.16137 0.16159 0.16343 0.16454 0.17948 0.20688 0.21577 0.21990 0.21994 0.22002 0.22025 0.22525 0.22735 0.23378 0.24102 0.24884 0.25014 0.31253 0.33966 0.34058 0.34178 0.34246 0.34301 0.34328 0.34591 0.34613 0.34795 0.35092 0.35161 0.35211 0.35258 0.35262 0.35265 0.35266 0.35272 0.35301 0.36173 0.42168 0.42386 0.42482 0.42779 0.43235 0.46416 0.46458 0.46492 0.46538 0.46672 0.47234 0.48199 0.53347 RFO step: Lambda=-1.86206863D-08. 1 2 3 0.00186707 0.00000189 0.00000000 0.00000115 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.30895 3.60927 3.59063 3.60235 2.77243 2.69042 2.68691 2.68679 2.68546 2.08703 2.08924 2.08923 2.66954 2.07363 2.67161 2.07520 2.67320 2.07399 2.67201 2.07083 2.89151 2.09979 2.10100 2.67430 2.07126 2.67334 2.07147 2.67159 2.07151 2.67285 2.07163 2.07148 2.07176 2.09065 2.08617 2.08562 1.92783 1.78210 1.92048 1.93781 1.92312 1.96836 2.15947 2.09053 2.13144 2.06087 2.11298 2.10057 2.06954 1.91196 1.95732 1.93815 1.88506 1.88228 1.88677 2.11297 2.08679 2.08340 2.10899 2.09639 2.07774 2.11386 2.09489 2.07442 2.10673 2.07447 2.10192 1.88593 1.92023 1.91710 1.92965 1.92693 1.88425 2.09509 2.09308 2.09501 2.09420 2.09316 2.09582 2.09399 2.09383 2.09536 2.09668 2.09173 2.09478 2.08959 2.09676 2.09683 2.09021 2.09546 2.09751 1.93106 1.92489 1.92353 1.89610 1.89742 1.88997 1.00585 3.06787 -1.12126 1.18584 -1.92667 -0.77823 2.39245 -2.97179 0.19889 -2.96148 0.19538 -0.90659 2.25027 1.26149 -1.86483 -0.99558 1.09725 -3.07285 -3.12549 -1.03265 1.08043 0.98156 3.07440 -1.09571 -3.03621 -0.92797 1.14392 -3.11418 0.03497 -0.00050 -3.13455 3.11516 -0.03304 0.00218 3.13717 -3.11975 0.03537 0.00683 -3.12123 3.12221 -0.03134 -0.00449 3.12515 -0.00023 -3.13951 3.13383 -0.00545 -0.00302 -3.14054 3.12518 -0.01233 -0.00313 3.13851 -3.13819 0.00345 -0.00166 3.13877 -3.13111 0.00932 -3.13251 -1.03421 1.05163 1.04832 -3.13657 -1.05073 -1.03560 1.06269 -3.13465 -0.00068 -3.13991 3.13859 -0.00063 -0.00324 -3.14022 3.13426 -0.00272 0.00233 3.14156 -3.13930 -0.00008 0.00557 -3.14064 -3.13486 0.00212 -0.00004 0.00000 0.00000 0.00000 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00002 -0.00003 0.00006 -0.00017 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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-0.00007 -0.00011 0.00009 0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00007 0.00008 0.00002 0.00002 0.00007 0.00007 0.00015 0.00012 0.00012 0.00012 0.00008 0.00009 0.00016 0.00012 0.00013 -0.00010 -0.00007 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 -0.00008 0.00004 0.00002 -0.00002 0.00004 -0.00001 0.00015 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00008 0.00006 -0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00008 -0.00006 0.00002 -0.00015 0.00009 0.00052 0.00013 -0.00011 -0.00002 0.00000 -0.00001 0.00001 0.00016 -0.00018 0.00003 -0.00005 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00005 0.00009 0.00002 -0.00008 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00126 0.00135 0.00147 0.00228 0.00257 0.00214 0.00244 0.00213 0.00242 0.00078 0.00093 0.00088 0.00103 0.00076 0.00090 -0.00198 -0.00205 -0.00218 -0.00189 -0.00195 -0.00209 -0.00186 -0.00192 -0.00206 0.00017 0.00016 0.00020 0.00038 0.00039 0.00009 0.00010 -0.00040 -0.00051 -0.00011 -0.00023 0.00016 0.00019 0.00002 0.00005 -0.00016 -0.00023 -0.00002 -0.00009 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00007 0.00002 0.00018 0.00013 0.00000 -0.00002 0.00007 0.00005 0.00006 0.00003 0.00005 -0.00003 -0.00006 -0.00005 0.00008 0.00005 0.00007 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 0.00004 0.00002 0.00001 0.00004 0.00003 3.30870 3.60929 3.59058 3.60239 2.77220 2.69040 2.68694 2.68678 2.68547 2.08702 2.08926 2.08921 2.66955 2.07363 2.67163 2.07519 2.67320 2.07398 2.67200 2.07083 2.89152 2.09981 2.10101 2.67430 2.07126 2.67332 2.07147 2.67158 2.07151 2.67286 2.07162 2.07148 2.07176 2.09065 2.08617 2.08562 1.92786 1.78218 1.92043 1.93783 1.92296 1.96845 2.15999 2.09066 2.13132 2.06085 2.11298 2.10056 2.06954 1.91213 1.95714 1.93818 1.88501 1.88235 1.88674 2.11298 2.08678 2.08340 2.10898 2.09638 2.07775 2.11387 2.09492 2.07437 2.10672 2.07448 2.10191 1.88598 1.92032 1.91712 1.92958 1.92687 1.88423 2.09510 2.09307 2.09501 2.09420 2.09316 2.09582 2.09399 2.09382 2.09537 2.09668 2.09173 2.09477 2.08958 2.09677 2.09684 2.09021 2.09546 2.09750 1.93103 1.92488 1.92354 1.89610 1.89744 1.88998 1.00711 3.06921 -1.11979 1.18811 -1.92410 -0.77609 2.39488 -2.96967 0.20131 -2.96070 0.19631 -0.90571 2.25130 1.26225 -1.86393 -0.99756 1.09521 -3.07504 -3.12737 -1.03460 1.07834 0.97970 3.07248 -1.09777 -3.03603 -0.92780 1.14412 -3.11380 0.03536 -0.00041 -3.13444 3.11476 -0.03355 0.00207 3.13694 -3.11959 0.03556 0.00685 -3.12118 3.12205 -0.03157 -0.00451 3.12506 -0.00027 -3.13951 3.13378 -0.00546 -0.00302 -3.14052 3.12515 -0.01235 -0.00305 3.13853 -3.13801 0.00357 -0.00166 3.13874 -3.13104 0.00937 -3.13245 -1.03418 1.05167 1.04829 -3.13663 -1.05077 -1.03552 1.06274 -3.13458 -0.00069 -3.13991 3.13855 -0.00067 -0.00326 -3.14024 3.13423 -0.00274 0.00232 3.14154 -3.13926 -0.00004 0.00559 -3.14063 -3.13482 0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.008564 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.272810e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 2 3 4 5 10 6 8 7 9 18 19 20 11 21 12 22 13 23 14 24 17 25 26 15 27 16 28 15 29 16 30 31 32 33 34 35 1.751 1.9099 1.9001 1.9063 1.4671 1.4237 1.4219 1.4218 1.4211 1.1044 1.1056 1.1056 1.4127 1.0973 1.4138 1.0981 1.4146 1.0975 1.414 1.0958 1.5301 1.1112 1.1118 1.4152 1.0961 1.4147 1.0962 1.4137 1.0962 1.4144 1.0963 1.0962 1.0963 1.1063 1.104 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 6 1 1 7 1 1 1 18 18 19 3 3 11 4 4 12 3 3 13 4 4 14 2 2 2 17 17 25 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 10 10 10 33 33 34 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 10 6 8 8 7 9 9 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 14 24 24 17 25 26 25 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 33 34 35 34 35 35 110.4563 102.1066 110.0356 111.0282 110.1866 112.7786 123.7287 119.7786 122.1223 118.0789 121.0648 120.354 118.5756 109.5474 112.146 111.0476 108.0059 107.847 108.1038 121.0644 119.5641 119.3701 120.836 120.1141 119.0455 121.1151 120.0284 118.8555 120.7068 118.8585 120.4311 108.0557 110.0209 109.8419 110.5611 110.4047 107.9596 120.0399 119.9248 120.0352 119.9888 119.9292 120.0816 119.9768 119.9676 120.0556 120.131 119.847 120.0219 119.7246 120.1356 120.1396 119.7602 120.0609 120.1783 110.6418 110.2881 110.2099 108.6387 108.7142 108.2875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 4 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 2 2 2 25 25 25 26 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 10 10 10 6 8 6 8 6 8 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 17 25 26 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 33 34 35 33 34 35 33 34 35 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 57.6312 175.776 -64.2432 67.9435 -110.39 -44.5895 137.0771 -170.2711 11.3954 -169.6805 11.1946 -51.944 128.9311 72.2781 -106.8469 -57.0427 62.868 -176.0616 -179.0773 -59.1666 61.9039 56.2394 176.1502 -62.7794 -173.9619 -53.1686 65.5416 -178.4292 2.0034 -0.0289 -179.5962 178.4856 -1.8928 0.125 179.7466 -178.7485 2.0268 0.3916 -178.8331 178.8893 -1.7958 -0.2572 179.0577 -0.0132 -179.8805 179.555 -0.3123 -0.1732 -179.9395 179.0597 -0.7066 -0.1791 179.8234 -179.8049 0.1976 -0.0953 179.838 -179.3994 0.5339 -179.4795 -59.2561 60.2538 60.0646 -179.7121 -60.2022 -59.3356 60.8878 -179.6023 -0.0389 -179.9034 179.8282 -0.0363 -0.1859 -179.9216 179.5801 -0.1556 0.1337 179.9981 -179.8688 -0.0044 0.3191 -179.9455 -179.614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:17,5,10,15,16,11,13,12,14,6,8,7,9,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35SiOC3C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3;s4;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s5;s5;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.674722 0.000000 1.863745 2.869149 0.000000 1.887448 2.874454 2.934262 0.000000 1.864289 2.947101 3.127352 3.090194 0.000000 2.831804 3.350448 1.394867 3.394472 4.415725 0.000000 2.831705 4.151445 3.381355 1.383075 3.598561 3.868783 0.000000 2.831671 3.973808 1.394792 3.995701 3.357282 2.415904 4.116575 0.000000 2.831614 3.091030 3.977560 1.383125 4.105363 4.116537 2.415942 5.198714 0.000000 2.679453 1.420107 3.353311 4.220748 3.523658 3.816657 5.414989 4.178007 4.501863 0.000000 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9.4126 -1.4440 -817.5429 -686.2556 -513.6756 -7.2320 20.0334 41.2133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:17,5,10,15,16,11,13,12,14,6,8,7,9,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35SiOC3C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3;s4;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s5;s5;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.751023 0.000000 1.909945 3.008593 0.000000 1.900079 2.841119 3.140476 0.000000 1.906280 2.997860 3.129629 3.170005 0.000000 2.894100 3.622485 1.423708 3.526074 4.450954 0.000000 2.901687 4.186057 3.605676 1.421791 3.825992 3.864873 0.000000 2.925329 4.032774 1.421854 4.350973 3.387450 2.440131 4.638717 0.000000 2.891160 3.037899 4.282864 1.421086 4.136033 4.466200 2.444146 5.581004 0.000000 2.841011 1.467108 3.578620 4.271750 3.627304 4.225484 5.563574 4.246024 4.483238 0.000000 4.223782 4.916787 2.469438 4.881080 5.591576 1.412659 5.018260 2.822240 5.831810 5.285202 0.000000 4.225003 5.290546 4.945273 2.465936 5.106140 4.985520 1.413756 6.005450 2.826406 6.728359 6.049780 0.000000 4.247211 5.229588 2.470125 5.509418 4.788055 2.823341 5.638037 1.414597 6.727511 5.304379 2.446510 6.916968 0.000000 4.216953 4.435890 5.457997 2.463926 5.342958 5.463423 2.823386 6.759751 1.413966 5.864720 6.738668 2.447089 7.830336 0.000000 4.765128 5.597121 2.855741 5.729817 5.732090 2.449470 5.801012 2.449128 6.835370 5.753968 1.415177 6.938758 1.413743 7.823465 0.000000 4.749529 5.393551 5.734949 2.849642 5.749115 5.687932 2.449349 6.942752 2.451061 6.857257 6.838459 1.414668 7.916183 1.414410 7.872965 0.000000 4.115819 2.425947 4.894265 5.169943 5.007153 5.255552 6.548073 5.671794 4.982996 1.530120 6.265347 7.543912 6.621945 6.231423 6.885474 7.410369 0.000000 2.502486 3.193156 4.079348 3.345842 1.104407 5.310003 4.098816 4.473474 4.007792 3.879631 6.539658 5.204038 5.880794 5.133278 6.782580 5.645748 5.058794 0.000000 2.538730 3.280549 3.357599 4.129552 1.105577 4.749511 4.840390 3.264475 5.052361 3.444147 5.746484 6.162936 4.594488 6.331265 5.685570 6.807411 4.879179 1.787981 0.000000 2.523886 3.947962 3.363312 3.422799 1.105572 4.670456 3.654602 3.415706 4.573077 4.657036 5.697075 4.898316 4.721923 5.618168 5.720972 5.755300 6.066941 1.786174 1.790033 0.000000 2.997693 3.462264 2.184647 3.132799 4.795196 1.097318 3.564468 3.437924 3.803893 4.274651 2.172611 4.497060 3.920600 4.686811 3.439484 4.988858 5.073969 5.488921 5.246626 5.099185 0.000000 3.030279 4.595316 3.290974 2.189550 3.701845 3.665611 1.098146 4.061940 3.444705 5.838577 4.645598 2.170744 4.965356 3.921342 5.217877 3.437881 6.995161 4.193700 4.632602 3.276126 3.658129 0.000000 3.060576 4.201361 2.188155 4.635302 2.860989 3.441485 4.952238 1.097507 5.877817 4.316150 3.919609 6.349744 2.168898 7.095673 3.435672 7.299192 5.823478 3.950852 2.519137 2.821854 4.355208 4.348771 0.000000 2.988796 2.491961 4.491550 2.173381 4.232435 4.713798 3.434194 5.781519 1.095838 3.817969 6.094443 3.922172 6.957190 2.183984 7.091618 3.446440 4.078232 4.012901 4.996670 4.899311 4.052955 4.347759 6.042765 0.000000 3.056009 2.122105 3.140602 4.636874 3.960250 3.679268 5.793194 3.637421 5.054999 1.111163 4.527657 7.028761 4.496377 6.432161 4.885170 7.303968 2.184079 4.473177 3.651261 4.866933 3.916135 5.914084 3.849231 4.528934 0.000000 3.144429 2.120329 4.029540 4.717876 3.292883 4.941485 5.961690 4.429902 5.017491 1.111800 5.979231 7.172367 5.565521 6.407856 6.250050 7.364272 2.182567 3.438045 2.875704 4.359925 5.128785 6.157692 4.219072 4.386714 1.797954 0.000000 5.070874 5.613720 3.458995 5.475258 6.574303 2.177567 5.554965 3.918295 6.274091 6.004700 1.096063 6.406794 3.440724 7.037759 2.181020 7.101813 6.802805 7.474317 6.781320 6.693335 2.497636 5.273941 5.015668 6.544411 5.254383 6.803841 0.000000 5.080173 6.288395 5.575042 3.456229 5.816664 5.568351 2.178695 6.497525 3.922570 7.700778 6.468047 1.096175 7.285327 3.441680 7.274664 2.181154 8.580476 5.970920 6.862121 5.428785 5.168141 2.493871 6.841601 5.018311 7.931542 8.118065 6.776852 0.000000 5.105051 6.094843 3.459614 6.448137 5.328353 3.919527 6.526474 2.179880 7.704076 6.033923 3.441213 7.812302 1.096193 8.820045 2.180056 8.871071 7.378008 6.427458 4.980543 5.170856 5.016787 5.768589 2.491846 7.926871 5.205706 6.147590 4.348548 8.118201 0.000000 5.068924 4.977737 6.369486 3.454129 6.183643 6.315951 3.919631 7.703359 2.178068 6.323240 7.583193 3.441396 8.776575 1.096258 8.726150 2.180349 6.442274 5.861423 7.129835 6.552185 5.460345 5.017566 8.040082 2.514625 6.974885 6.889244 7.811178 4.349043 9.783068 0.000000 5.861249 6.649426 3.951922 6.780482 6.785397 3.443286 6.775121 3.443457 7.870465 6.726183 2.182198 7.846047 2.180949 8.808589 1.096182 8.801847 7.794658 7.848983 6.688915 6.729058 4.343930 6.151650 4.339377 8.135302 5.794851 7.222624 2.514127 8.100691 2.513162 9.701916 0.000000 5.845832 6.442360 6.787809 3.945968 6.799088 6.658983 3.443096 7.986739 3.445138 7.900619 7.740521 2.181058 8.911900 2.182085 8.804796 1.096327 8.371734 6.645003 7.869807 6.759006 5.917319 4.341227 8.356681 4.354074 8.362290 8.417905 7.914050 2.513281 9.864080 2.514018 9.690988 0.000000 4.989663 3.397860 5.575949 6.205687 5.699546 5.954818 7.563034 6.158965 6.082230 2.181452 6.815210 8.607054 6.997497 7.337545 7.296301 8.510736 1.106324 5.783466 5.379675 6.765010 5.887159 7.938487 6.254056 5.180792 2.533191 2.526460 7.350701 9.629689 7.648247 7.534531 8.129139 9.476941 0.000000 4.388115 2.673345 5.518130 5.201201 5.112443 5.956407 6.619804 6.364700 4.793079 2.175175 7.085637 7.505047 7.435667 5.953601 7.756340 7.221879 1.103952 4.923750 5.092513 6.195387 5.677109 7.182002 6.424705 3.783314 3.100582 2.529934 7.631164 8.575887 8.200974 6.036997 8.712546 8.132791 1.795364 0.000000 4.330529 2.680156 4.912879 5.136623 5.566453 4.968934 6.477499 5.844256 4.842328 2.173964 5.920997 7.378040 6.676918 5.990532 6.711519 7.171208 1.103661 5.694904 5.565725 6.563523 4.622890 6.982344 6.189260 3.957013 2.526201 3.098788 6.299163 8.409617 7.522993 6.145440 7.577113 8.086367 1.795977 1.789246 0.000000 0.4870917 0.3118145 0.2358774 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9269 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -945.673716452559 -945.806898660516 -0.133182207957 -946.052951959722 -0.246053299206 -946.061752421130 -0.008800461407 -946.072855664225 -0.011103243095 -946.073052738400 -0.000197074175 -946.073098353724 -0.000045615325 -946.073101188096 -0.000002834372 -946.073261570371 -0.000160382275 -946.073261391973 0.000000178398 -946.073261896652 -0.000000504679 -946.073262012773 -0.000000116122 -946.073262018554 -0.000000005781 -946.073262018988 -0.000000000434 -946.073262019082 -0.000000000095 -946.073262019090 -0.000000000008 -946.073262019 16 9.428385460634e+02 -4.776905450530e+03 1.607928695719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.27012097e-01 -1.35795946e-01 3.00225592e-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 31 32 33 34 35 14 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020207285 -0.033652091 0.005558090 0.018359282 0.015412319 -0.015139969 0.003969146 0.013826365 0.014648967 -0.032363773 0.027863960 0.011124403 -0.005122890 0.002840006 0.005239627 0.000911796 -0.000474739 -0.013016662 0.006289781 -0.017028926 0.007326551 -0.007203944 -0.004946866 0.007280776 0.014746701 0.009732910 -0.013949303 -0.012983374 0.016762658 -0.006120738 0.000068679 -0.002017049 -0.011899873 0.003308509 -0.013116867 0.005436432 -0.008651867 -0.007261494 0.007770892 0.009472851 0.004506189 -0.008931669 -0.009251293 -0.008598351 -0.002753428 0.011523683 -0.004811351 -0.004181675 0.003664880 0.004176482 -0.003506660 0.004940846 0.003790854 0.000949008 -0.006503569 0.002876563 0.004608125 0.001302136 -0.005664625 0.003457013 0.005504348 0.004010349 -0.001766800 -0.006121053 -0.002215453 0.003703523 0.002064141 0.003544045 0.006160403 -0.006083608 0.005602089 0.000369459 -0.007716872 -0.006753351 -0.000401090 -0.004422369 0.001845484 0.009474326 -0.000411237 -0.001706283 -0.006644243 0.001987525 -0.006359980 0.002309506 -0.004592703 -0.003289768 0.004376741 0.004657975 0.003112447 -0.004509553 -0.004835263 -0.004647123 -0.002145119 0.006039320 -0.003089610 -0.001831563 -0.006603686 0.004254298 -0.000229157 0.003913298 0.004022445 0.003078277 -0.000064684 -0.002545535 -0.005844617 0.033652091 0.009075978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.092725123092 -946.092780486660 -0.000055363568 -946.092780422623 0.000000064037 -946.092780695460 -0.000000272837 -946.092780740416 -0.000000044955 -946.092780742026 -0.000000001611 -946.092780742141 -0.000000000115 -946.092780742171 -0.000000000030 -946.092780742174 -0.000000000004 -946.092780742 9 9.415393232197e+02 -4.710488246772e+03 1.575499814623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|34 H 1S|2S|35 H 1S|2S 0.74955 1.22055 0.89681 1.08330 0.83175 0.19029 1.97583 1.97070 1.97486 0.00924 0.01239 0.01005 0.46729 0.38682 0.44570 0.11006 0.08577 0.15874 1.13227 0.85964 0.91914 0.96004 1.09490 1.09873 1.24723 0.38448 0.38059 0.51443 1.17440 0.81402 0.72713 0.65596 0.88439 0.82441 0.88800 0.10553 0.18695 -0.06706 1.17439 0.81405 0.72979 0.64451 0.91597 0.89117 0.79494 0.12185 -0.02692 0.17365 1.17415 0.81440 0.70348 0.83037 0.91047 0.91101 0.93610 0.23737 0.24808 0.28666 1.17443 0.81400 0.75515 0.55882 0.88449 0.80578 0.90667 0.13916 0.13413 0.12287 1.17442 0.81404 0.75379 0.54324 0.89827 0.90566 0.79507 0.06586 0.10504 0.24450 1.17442 0.81402 0.75353 0.55903 0.86584 0.81212 0.91976 0.03764 0.16434 0.21557 1.17443 0.81403 0.75530 0.55716 0.88507 0.93133 0.78111 -0.00736 0.23526 0.18113 1.17444 0.81430 0.74543 0.59174 0.78587 0.84676 0.93681 0.09877 0.06949 0.13760 1.17442 0.81412 0.75481 0.52812 0.86772 0.81736 0.91728 0.03805 0.17356 0.15263 1.17442 0.81413 0.75474 0.52348 0.89035 0.91626 0.79542 0.02997 0.15658 0.18059 1.17442 0.81413 0.75481 0.52271 0.88179 0.81576 0.90498 0.15747 0.15338 0.05158 1.17442 0.81413 0.75441 0.52519 0.89938 0.90243 0.80002 0.08944 0.04089 0.22790 1.17444 0.81415 0.75677 0.53818 0.88006 0.81967 0.89727 0.13824 0.20415 0.00918 1.17443 0.81415 0.75632 0.53665 0.90832 0.89748 0.79184 0.15263 0.01397 0.18855 1.17425 0.81434 0.72812 0.67319 0.92001 0.88907 0.90069 0.21226 0.16448 0.18846 0.50157 0.23798 0.50340 0.26054 0.50200 0.25108 0.51573 0.23778 0.51733 0.25019 0.51824 0.24854 0.51273 0.21173 0.51526 0.28219 0.51650 0.29363 0.51594 0.25524 0.51630 0.25791 0.51610 0.25688 0.51619 0.25811 0.51594 0.25471 0.51620 0.25702 0.50835 0.29376 0.50915 0.26717 0.50904 0.26432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Si O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.420301 -0.591446 -0.193737 -0.233404 -1.052085 -0.295500 -0.299895 -0.316267 -0.307449 -0.201210 -0.238073 -0.235947 -0.231025 -0.228213 -0.232097 -0.234355 -0.664858 0.260450 0.236064 0.246920 0.246489 0.232477 0.233218 0.275547 0.202559 0.189869 0.228816 0.225790 0.227014 0.225702 0.229344 0.226783 0.197887 0.223687 0.226642 0.00000 -5.16848353e-01 -1.99771581e-01 2.36968334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3137 -0.5078 0.6023 1.5318 -99.4139 -103.4101 -104.9702 -0.6927 -3.9140 1.0043 3.1842 -0.8121 -2.3721 -0.6927 -3.9140 1.0043 21.7432 -25.1788 -25.7050 -4.4075 -34.9129 -19.4756 -9.3234 -15.1370 -10.5677 -10.1105 -3557.9584 -2252.2301 -888.5936 -16.3947 -76.2281 -107.6860 3.6776 58.4703 6.3642 -893.1106 -769.7676 -516.4052 -6.6163 43.0579 5.9636 0 -946.0927807 3.352E-9 1.16E-5 2.3673641,-0.6037413,-1.7636229,-0.5150303,-2.9099591,0.7466642 C01 [X(C15H18O1Si1)] -0.5168484 -0.1997716 0.2369683 @ 0.000030684 0.000035082 -0.000022488 -0.000072307 -0.000019761 0.000029247 -0.000002037 -0.000001599 -0.000009434 -0.000005496 -0.000005833 0.000008750 0.000007664 -0.000009229 -0.000001808 0.000004898 0.000001406 0.000008012 -0.000002793 0.000005764 0.000002546 -0.000000789 0.000003456 0.000000359 0.000000919 0.000006073 0.000003499 0.000053536 -0.000026141 -0.000011940 -0.000003176 -0.000001012 -0.000002816 0.000006853 0.000003088 0.000000462 -0.000001704 0.000000321 -0.000002354 0.000000767 0.000005822 0.000000926 0.000000830 -0.000006005 0.000002184 0.000000116 -0.000002296 0.000003676 -0.000003777 0.000004070 -0.000006733 -0.000002253 0.000002273 0.000002534 -0.000003030 0.000006685 -0.000003782 -0.000006159 0.000004368 0.000000977 0.000004163 -0.000004230 0.000000180 0.000000213 0.000001352 0.000000301 0.000000988 -0.000004411 0.000000902 -0.000000347 0.000001239 -0.000002242 -0.000007009 0.000003170 -0.000001575 -0.000004029 0.000005223 -0.000001089 0.000003415 -0.000002789 0.000000667 0.000001334 0.000001817 0.000003252 0.000000369 -0.000001349 0.000000486 0.000000271 0.000001223 0.000001101 0.000002054 -0.000003151 0.000000291 0.000001881 0.000002612 0.000003511 -0.000002953 -0.000003653 -0.000002366 -0.000002525 -0.000001257 -0.000001650 -0.000000573 -0.000002328 -0.000003590 224.2453999999999 AuxInfo=1/0/N:17,5,10,15,16,11,13,12,14,6,8,7,9,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35SiOC3C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3;s4;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s5;s5;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000074576 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H18OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.2453999999999 0 1 AuxInfo=1/0/N:17,5,10,15,16,11,13,12,14,6,8,7,9,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35SiOC3C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3;s4;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s5;s5;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29145.inp" -scrdir="/scratch/" chk=000074576-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 000074576 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 28 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000175 0.000051 0.125985 0.029222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.3562807970 214 492 214 65 65 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:17,5,10,15,16,11,13,12,14,6,8,7,9,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35SiOC3C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3;s4;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s5;s5;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.751022 0.000000 1.909945 3.008593 0.000000 1.900079 2.841119 3.140476 0.000000 1.906280 2.997860 3.129629 3.170006 0.000000 2.894100 3.622484 1.423708 3.526074 4.450955 0.000000 2.901687 4.186057 3.605676 1.421791 3.825992 3.864873 0.000000 2.925329 4.032774 1.421854 4.350973 3.387450 2.440132 4.638717 0.000000 2.891160 3.037899 4.282864 1.421086 4.136034 4.466199 2.444146 5.581005 0.000000 2.841011 1.467108 3.578620 4.271749 3.627304 4.225484 5.563574 4.246025 4.483238 0.000000 4.223782 4.916787 2.469439 4.881080 5.591577 1.412660 5.018261 2.822241 5.831810 5.285202 0.000000 4.225003 5.290546 4.945273 2.465936 5.106140 4.985520 1.413756 6.005451 2.826406 6.728359 6.049781 0.000000 4.247211 5.229587 2.470125 5.509418 4.788055 2.823342 5.638037 1.414597 6.727511 5.304379 2.446511 6.916968 0.000000 4.216953 4.435891 5.457997 2.463926 5.342959 5.463423 2.823386 6.759752 1.413966 5.864720 6.738669 2.447089 7.830337 0.000000 4.765128 5.597121 2.855741 5.729817 5.732090 2.449471 5.801012 2.449129 6.835371 5.753968 1.415177 6.938758 1.413743 7.823466 0.000000 4.749530 5.393552 5.734949 2.849642 5.749116 5.687932 2.449350 6.942753 2.451062 6.857258 6.838459 1.414668 7.916183 1.414411 7.872965 0.000000 4.115820 2.425948 4.894266 5.169944 5.007153 5.255552 6.548074 5.671795 4.982997 1.530120 6.265347 7.543912 6.621945 6.231424 6.885475 7.410370 0.000000 2.502486 3.193156 4.079348 3.345843 1.104407 5.310004 4.098817 4.473474 4.007793 3.879631 6.539659 5.204038 5.880795 5.133279 6.782580 5.645749 5.058795 0.000000 2.538731 3.280549 3.357599 4.129552 1.105576 4.749511 4.840390 3.264475 5.052361 3.444146 5.746484 6.162936 4.594488 6.331266 5.685570 6.807411 4.879179 1.787981 0.000000 2.523886 3.947961 3.363311 3.422799 1.105571 4.670456 3.654601 3.415706 4.573077 4.657036 5.697075 4.898316 4.721923 5.618167 5.720972 5.755300 6.066941 1.786174 1.790033 0.000000 2.997693 3.462265 2.184647 3.132799 4.795196 1.097318 3.564468 3.437925 3.803893 4.274651 2.172611 4.497060 3.920601 4.686811 3.439485 4.988858 5.073970 5.488921 5.246626 5.099185 0.000000 3.030279 4.595316 3.290973 2.189550 3.701845 3.665611 1.098146 4.061940 3.444705 5.838576 4.645598 2.170744 4.965356 3.921343 5.217878 3.437881 6.995162 4.193700 4.632601 3.276126 3.658129 0.000000 3.060577 4.201360 2.188155 4.635302 2.860989 3.441486 4.952238 1.097507 5.877817 4.316150 3.919609 6.349745 2.168898 7.095673 3.435672 7.299192 5.823478 3.950852 2.519137 2.821853 4.355209 4.348771 0.000000 2.988795 2.491961 4.491550 2.173380 4.232436 4.713797 3.434193 5.781519 1.095837 3.817969 6.094443 3.922172 6.957190 2.183984 7.091618 3.446440 4.078233 4.012901 4.996670 4.899310 4.052955 4.347759 6.042765 0.000000 3.056009 2.122104 3.140603 4.636874 3.960249 3.679268 5.793194 3.637422 5.054999 1.111163 4.527657 7.028761 4.496377 6.432161 4.885171 7.303969 2.184078 4.473177 3.651261 4.866932 3.916136 5.914084 3.849231 4.528934 0.000000 3.144429 2.120329 4.029541 4.717876 3.292883 4.941485 5.961690 4.429902 5.017491 1.111799 5.979231 7.172367 5.565522 6.407856 6.250051 7.364272 2.182566 3.438045 2.875704 4.359925 5.128785 6.157692 4.219073 4.386714 1.797954 0.000000 5.070874 5.613720 3.458995 5.475258 6.574303 2.177568 5.554964 3.918295 6.274091 6.004700 1.096062 6.406794 3.440724 7.037759 2.181020 7.101813 6.802806 7.474317 6.781320 6.693334 2.497636 5.273941 5.015668 6.544411 5.254383 6.803842 0.000000 5.080173 6.288395 5.575042 3.456228 5.816664 5.568351 2.178694 6.497525 3.922569 7.700777 6.468046 1.096175 7.285327 3.441680 7.274664 2.181154 8.580476 5.970920 6.862121 5.428784 5.168140 2.493871 6.841601 5.018311 7.931541 8.118064 6.776851 0.000000 5.105051 6.094843 3.459614 6.448137 5.328353 3.919528 6.526474 2.179880 7.704076 6.033923 3.441213 7.812302 1.096193 8.820045 2.180057 8.871071 7.378008 6.427458 4.980543 5.170856 5.016788 5.768589 2.491846 7.926871 5.205706 6.147590 4.348548 8.118200 0.000000 5.068925 4.977738 6.369486 3.454129 6.183644 6.315950 3.919632 7.703359 2.178068 6.323241 7.583194 3.441396 8.776575 1.096258 8.726151 2.180350 6.442275 5.861424 7.129835 6.552185 5.460345 5.017566 8.040082 2.514625 6.974885 6.889244 7.811178 4.349043 9.783068 0.000000 5.861249 6.649426 3.951922 6.780482 6.785396 3.443287 6.775121 3.443457 7.870466 6.726182 2.182198 7.846048 2.180948 8.808589 1.096181 8.801847 7.794658 7.848983 6.688914 6.729057 4.343930 6.151650 4.339377 8.135302 5.794851 7.222624 2.514128 8.100691 2.513162 9.701917 0.000000 5.845832 6.442360 6.787809 3.945969 6.799088 6.658983 3.443096 7.986740 3.445138 7.900619 7.740521 2.181057 8.911901 2.182085 8.804796 1.096326 8.371735 6.645004 7.869807 6.759005 5.917318 4.341227 8.356681 4.354074 8.362290 8.417906 7.914050 2.513281 9.864080 2.514018 9.690988 0.000000 4.989663 3.397861 5.575950 6.205687 5.699547 5.954818 7.563034 6.158965 6.082230 2.181452 6.815210 8.607054 6.997497 7.337545 7.296302 8.510737 1.106324 5.783466 5.379675 6.765010 5.887160 7.938487 6.254056 5.180793 2.533191 2.526460 7.350701 9.629689 7.648247 7.534532 8.129139 9.476942 0.000000 4.388115 2.673345 5.518130 5.201201 5.112443 5.956406 6.619804 6.364700 4.793080 2.175175 7.085637 7.505047 7.435667 5.953601 7.756340 7.221879 1.103951 4.923750 5.092513 6.195387 5.677110 7.182002 6.424705 3.783314 3.100581 2.529934 7.631164 8.575887 8.200974 6.036998 8.712545 8.132792 1.795364 0.000000 4.330528 2.680156 4.912880 5.136623 5.566453 4.968934 6.477499 5.844257 4.842328 2.173964 5.920997 7.378040 6.676918 5.990532 6.711519 7.171208 1.103662 5.694904 5.565725 6.563522 4.622890 6.982343 6.189260 3.957013 2.526201 3.098787 6.299163 8.409616 7.522993 6.145441 7.577113 8.086367 1.795978 1.789246 0.000000 C15H18OSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.2453999999999 AuxInfo=1/0/N:17,5,10,15,16,11,13,12,14,6,8,7,9,3,4,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35SiOC3C3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3;s4;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s5;s5;s5;s6;s7;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4870917 0.3118145 0.2358774 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= 10153 NPrTT= 50496 LenC2= 9269 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -945.722582206348 -945.830322161178 -0.107739954830 -946.055980153450 -0.225657992272 -946.065835098971 -0.009854945521 -946.092300652977 -0.026465554006 -946.092714260704 -0.000413607727 -946.092803042062 -0.000088781358 -946.092814870917 -0.000011828854 -946.092686952897 0.000127918020 -946.092686333477 0.000000619420 -946.092687406573 -0.000001073096 -946.092687481057 -0.000000074484 -946.092687494283 -0.000000013226 -946.092687495088 -0.000000000805 -946.092687495191 -0.000000000103 -946.092687495203 -0.000000000012 -946.092687495 16 9.415396413176e+02 -4.710488626331e+03 1.575500016721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605902. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 3.40D+02 7.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 6.64D+01 1.65D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 2.84D-01 5.92D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 4.30D-05 7.31D-04. 64 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 1.87D-08 2.12D-05. 7 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 2.47D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 8.18D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.894 9.099 176.378 -17.456 3.300 151.560 364.013 28.091 307.763 -54.802 3.922 283.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2386.200S Tue Jun 6 15:45:22 2017 -65.46701 -18.73777 -9.93872 -9.91053 -9.90993 -9.90875 -9.90766 -9.90688 -9.90363 -9.90358 -9.90235 -9.90069 -9.89830 -9.89761 -9.89316 -9.87807 -9.87587 -5.08609 -3.49860 -3.49564 -3.49530 -0.88938 -0.77297 -0.76603 -0.67857 -0.67472 -0.66846 -0.66688 -0.66211 -0.62695 -0.55037 -0.54253 -0.54080 -0.53383 -0.52975 -0.47730 -0.45939 -0.44145 -0.40812 -0.40520 -0.39984 -0.39768 -0.39107 -0.37942 -0.37460 -0.36740 -0.36553 -0.35513 -0.34681 -0.33839 -0.32963 -0.32667 -0.32248 -0.31580 -0.31038 -0.30032 -0.29341 -0.27618 -0.26367 -0.23861 -0.22858 -0.22810 -0.22054 -0.21904 -0.20861 -0.05143 -0.04125 -0.04061 -0.03159 0.04548 0.05359 0.07321 0.08251 0.09682 0.10142 0.10632 0.11272 0.12218 0.12625 0.13138 0.13367 0.13614 0.13893 0.14539 0.14883 0.15137 0.16017 0.16965 0.17515 0.17758 0.18158 0.19287 0.19488 0.19759 0.20139 0.21030 0.22399 0.23514 0.23543 0.25405 0.25508 0.25663 0.26985 0.27031 0.27486 0.27963 0.28210 0.28663 0.29470 0.29631 0.30975 0.32288 0.32338 0.33564 0.34353 0.35390 0.35871 0.36198 0.36710 0.37328 0.37644 0.38098 0.38739 0.39374 0.39915 0.40354 0.41423 0.41997 0.42390 0.42799 0.43112 0.43843 0.44708 0.45106 0.45799 0.46993 0.47248 0.48577 0.49962 0.52542 0.53583 0.54337 0.56680 0.59066 0.59940 0.60873 0.62035 0.62444 0.63170 0.65250 0.66833 0.69503 0.72682 0.73085 0.75464 0.77029 0.81545 0.83234 0.85637 0.87626 0.89558 0.90521 0.90697 0.91710 0.93569 0.93892 0.94853 0.96612 0.98678 0.98782 1.01092 1.01424 1.03564 1.04912 1.07399 1.07775 1.09159 1.09761 1.11403 1.12971 1.13754 1.14377 1.17115 1.18630 1.22615 1.26429 1.27932 1.31866 1.34628 1.38300 1.47682 1.50386 1.68579 5.04680 5.10285 5.15951 5.66957 22.33326 22.35098 22.50451 22.54771 22.55086 22.55749 22.56163 22.61102 22.63444 22.65691 22.66016 22.68199 22.68590 22.77803 22.78410 41.54203 143.03523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Si O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.420731 -0.591547 -0.193656 -0.233599 -1.052334 -0.295663 -0.299729 -0.316333 -0.307421 -0.201033 -0.238082 -0.235923 -0.231077 -0.228183 -0.232086 -0.234361 -0.664814 0.260468 0.236071 0.246941 0.246545 0.232455 0.233238 0.275483 0.202504 0.189820 0.228822 0.225779 0.227028 0.225678 0.229331 0.226784 0.197867 0.223657 0.226635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Si O C C C C C C C C C C C C C C C 1.420731 -0.591547 -0.193656 -0.233599 -0.308854 -0.049117 -0.067274 -0.083095 -0.031937 0.191292 -0.009260 -0.010144 -0.004048 -0.002506 -0.002755 -0.007577 -0.016654 0.00000 -5.41396708e-01 -1.51724206e-01 2.16718497e-01 2.16894243e+02 9.09884625e+00 1.76378199e+02 -1.74559179e+01 3.29960240e+00 1.51559530e+02 -16.6524 -10.3728 -3.9899 0.0010 0.0014 0.0019 8.7216 26.4930 30.3752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2578 26.1659 30.0871 41.7776 51.4720 58.7725 95.2735 127.9036 155.4794 162.2142 199.7916 212.0545 232.4938 243.5739 261.9096 262.6200 344.4163 391.5172 393.7744 401.5785 445.5180 481.7635 494.6345 614.4173 614.5964 628.8201 681.6497 692.3107 706.2742 707.8435 724.3020 749.6204 754.1543 804.4700 842.4251 849.1931 861.5460 866.0872 926.9111 928.4814 933.4948 980.7581 986.1062 987.2810 988.1310 1000.1977 1003.5138 1023.0482 1024.1521 1059.9570 1073.5558 1076.6587 1101.4686 1102.6757 1110.0959 1136.2605 1172.4309 1173.7011 1192.7586 1198.6691 1258.4581 1297.7462 1309.1211 1314.6944 1360.0269 1366.6919 1367.4899 1385.1738 1418.8121 1419.9697 1442.1439 1449.1105 1457.1067 1469.2612 1472.0811 1476.9816 1490.8196 1577.1901 1578.1933 1597.9194 1599.5869 2932.2041 2983.2800 2984.9099 2987.3363 3084.5196 3084.9491 3094.6277 3099.3707 3106.3220 3113.4855 3116.6308 3120.5404 3129.5134 3133.9761 3141.8140 3146.6446 3159.0116 3159.3570 2.5341 3.6933 3.7165 4.1406 2.8052 3.3135 3.4988 2.4664 1.9424 1.6982 3.1187 2.9926 4.6469 1.7660 4.7941 2.3738 4.7732 2.7580 2.7901 3.9976 5.5743 3.5990 4.0390 6.3992 6.4170 5.1769 4.8605 5.3480 1.7687 2.0204 3.3832 1.7812 1.9515 1.0887 1.4696 1.4396 1.2468 1.2472 1.5570 2.1782 1.3633 1.4066 1.4094 5.9483 5.7812 1.3156 1.3166 2.9762 2.7973 4.3122 1.7007 1.7154 2.3730 2.4770 2.9451 1.4618 1.0566 1.0569 1.1259 1.1293 1.1338 1.2229 1.3911 1.4015 1.3250 4.2179 5.4796 1.2573 2.1236 2.1265 1.0543 1.0617 1.0419 2.0538 1.9854 1.0492 1.0799 5.4745 5.6477 5.7765 5.8335 1.0555 1.0832 1.0558 1.0359 1.0982 1.0985 1.0981 1.1012 1.0875 1.0856 1.0872 1.0862 1.0912 1.0915 1.0959 1.0955 1.1014 1.1014 0.0002 0.0015 0.0020 0.0043 0.0044 0.0067 0.0187 0.0238 0.0277 0.0263 0.0733 0.0793 0.1480 0.0617 0.1938 0.0965 0.3336 0.2491 0.2549 0.3798 0.6519 0.4922 0.5822 1.4233 1.4281 1.2061 1.3306 1.5102 0.5198 0.5964 1.0457 0.5897 0.6540 0.4151 0.6145 0.6117 0.5453 0.5512 0.7882 1.1064 0.7000 0.7972 0.8075 3.4161 3.3258 0.7754 0.7812 1.8353 1.7287 2.8545 1.1548 1.1715 1.6962 1.7745 2.1383 1.1120 0.8558 0.8579 0.9437 0.9560 1.0580 1.2135 1.4046 1.4272 1.4440 4.6419 6.0374 1.4213 2.5187 2.5262 1.2920 1.3135 1.3033 2.6122 2.5349 1.3485 1.4141 8.0235 8.2878 8.6901 8.7942 5.3469 5.6799 5.5425 5.4466 6.1560 6.1596 6.1960 6.2327 6.1827 6.2002 6.2219 6.2317 6.2965 6.3164 6.3733 6.3906 6.4761 6.4774 0.0279 0.0326 0.0381 0.1321 2.2189 0.6236 1.8310 1.3626 0.7043 1.6798 0.6322 4.2007 2.9508 1.3488 2.3221 6.6096 15.4746 0.1395 0.0298 5.8441 29.5222 39.4867 43.4435 0.6261 0.4070 20.2841 18.2272 11.4784 55.0725 27.9220 115.8540 38.1867 15.3814 3.6501 67.0076 110.0277 0.1888 0.6310 28.8460 83.0530 0.3460 0.1444 0.0082 0.3920 1.0416 0.0202 0.1392 0.9165 2.4343 242.8211 7.3042 1.9082 11.1315 29.3593 62.3872 4.2765 0.1865 0.2553 4.8380 3.5158 1.4333 31.5398 7.8240 15.3336 16.2407 2.0851 0.4877 31.3240 23.8541 10.6353 5.2444 8.1599 10.5686 6.5661 4.4785 7.9699 3.8148 0.1613 0.2101 1.2046 0.1510 61.3677 21.9017 29.6774 31.5894 4.6043 52.1264 12.6408 38.6035 8.6598 3.9813 2.6261 0.8825 6.4820 20.4468 44.1438 25.5111 53.8247 16.2772 14 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.01 0.04 0.02 0.01 0.07 0.01 0.02 0.01 0.01 0.00 0.02 0.02 -0.05 0.05 0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 0.01 0.00 0.02 0.01 0.01 0.09 0.01 0.07 -0.03 0.01 -0.01 -0.02 -0.01 0.05 -0.04 0.01 0.00 0.00 0.00 0.07 -0.04 0.01 0.00 -0.02 -0.17 -0.18 -0.18 0.03 -0.07 0.06 0.03 -0.05 0.06 0.01 -0.07 0.02 0.03 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