Gaussian 09 GINC-KIMIK2034 CBGUSER 000187849 EM64L-G09RevD.01 11-Oct-2017 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 279.20330959999984 0 1 AuxInfo=1/0/N:13,14,15,16,17,9,11,10,12,18,19,2,3,4,8,6,7,5,1/E:(1,2)(3,4,5)(12,13,14)/CRV:9.3,10.3,16.1,17.1/rA:39SiFFFOO1O1NCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s8s9;s9;s5s6s10;s11;s11;s1;s1;s1;s7s8;s2s3s4s18;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16529.inp" -scrdir="/scratch/" chk=000187849.chk nprocshared=4 mem=7GB #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 000187849 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 28 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 5 15 16 17 19 19 19 12 12 18 10 18 30 10 11 20 21 12 22 13 14 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 19 1.6645 1.851 1.8541 1.8562 1.3405 1.3391 1.3341 1.3305 1.2056 1.211 1.4824 1.3799 1.0229 1.5385 1.5468 1.1085 1.1107 1.5432 1.133 1.5324 1.5298 1.122 1.0953 1.0979 1.0959 1.0999 1.096 1.0944 1.1024 1.1027 1.101 1.102 1.1031 1.0993 1.1034 1.1009 1.0996 1.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 15 15 16 10 10 18 10 10 10 11 11 20 8 8 8 9 9 12 9 9 9 13 13 14 5 5 6 11 11 11 24 24 25 11 11 11 27 27 28 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 37 37 38 7 7 8 2 2 2 3 3 4 1 1 1 1 1 1 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 15 16 17 16 17 17 18 30 30 11 20 21 20 21 21 9 12 22 12 22 22 13 14 23 14 23 23 6 10 10 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 19 19 3 4 18 4 18 18 108.7107 107.7772 106.4475 111.3668 111.1423 111.1834 120.5598 116.4037 123.031 113.6944 110.4004 109.7678 109.1716 108.2998 105.1344 112.0956 106.6777 109.4868 109.234 110.0329 109.2256 111.1315 111.9967 106.4594 111.0153 108.0144 107.9859 121.7149 111.2693 127.0086 111.7845 111.8525 111.1219 107.3076 107.606 106.9118 112.1501 111.1677 111.9099 106.5284 107.4075 107.3803 110.1735 110.9988 111.8361 108.0733 108.0498 107.5687 110.9945 109.5102 112.3002 107.9412 107.9167 108.0347 109.1427 111.5786 112.1021 107.8978 108.0521 107.9194 124.9891 120.0547 114.9551 104.7565 104.9917 114.4104 105.1115 114.6519 111.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 1 1 5 5 12 12 13 13 -1 -2 192.1368 estimate D2E/DX2|estimate D2E/DX2 184.3511 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 D85 D86 D87 D88 D89 D90 D91 15 15 16 16 17 17 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 16 18 18 18 30 30 30 10 10 30 30 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 8 8 9 9 22 22 9 9 9 14 14 14 23 23 23 9 9 9 13 13 13 23 23 23 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 6 10 6 10 6 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 12 22 9 12 22 7 19 7 19 8 12 22 8 12 22 8 12 22 13 14 23 13 14 23 13 14 23 5 6 5 6 5 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 3 4 2 3 4 45.9396 -134.5474 -72.02 107.493 166.3251 -14.162 -178.2142 -58.5416 61.5985 -59.617 60.0556 -179.8042 64.9468 -175.3806 -55.2405 60.8308 179.9098 -60.0689 -58.3244 60.7547 -179.2241 177.135 -63.786 56.2353 -179.3512 -60.2005 60.9791 -61.1362 58.0145 179.194 63.531 -177.3183 -56.1388 113.023 -127.4538 -9.3774 -67.7971 51.7261 169.8025 -0.0131 -179.6398 -179.1369 1.2364 -101.9853 140.0006 20.1042 21.0969 -96.9172 143.1863 136.5426 18.5285 -101.3679 -62.8969 61.9081 179.7221 173.351 -61.8441 55.9699 59.3896 -175.8054 -57.9915 147.3018 -33.67 -91.3383 87.6899 29.0539 -151.9179 -55.7279 64.634 -175.9652 178.9164 -60.7216 58.6792 60.7024 -178.9357 -59.5349 -69.0894 171.7661 51.6994 55.7799 -63.3646 176.5687 174.0112 54.8667 -65.2 -119.8773 119.0553 -0.5768 59.7693 -61.2981 179.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10933 LenP2D= 33915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.04D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00255 0.00291 0.00328 0.00432 0.00465 0.00495 0.00842 0.01151 0.01358 0.01376 0.01422 0.01757 0.02106 0.03241 0.03418 0.03600 0.03807 0.04023 0.04736 0.04785 0.04852 0.04968 0.05290 0.05440 0.05621 0.05635 0.05768 0.06040 0.06148 0.06191 0.06222 0.06270 0.06284 0.06377 0.06452 0.06814 0.09108 0.09991 0.10667 0.11622 0.12800 0.14130 0.14973 0.15362 0.15739 0.15889 0.15903 0.15979 0.15995 0.16001 0.16002 0.16003 0.16007 0.16012 0.16019 0.16055 0.16068 0.16124 0.16770 0.17476 0.17989 0.18458 0.19428 0.21671 0.22091 0.22257 0.22407 0.22580 0.23716 0.24861 0.25081 0.25384 0.25780 0.26610 0.27286 0.28184 0.28557 0.29103 0.29399 0.30363 0.31206 0.31827 0.32467 0.32610 0.32954 0.33301 0.33330 0.33386 0.33423 0.33474 0.33528 0.33577 0.33686 0.33734 0.33776 0.34074 0.34132 0.34188 0.34261 0.34372 0.35018 0.42083 0.43773 0.46147 0.48241 0.52988 0.57663 0.60469 0.94305 0.99928 RFO step: Lambda=-6.28820290D-08. 1 2 0.00077498 0.00000025 0.00000044 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D85 D86 D87 D88 D89 D90 D91 3.44159 3.58537 3.58656 3.57935 2.65713 2.69436 2.65402 2.57459 2.38361 2.38498 2.78266 2.57988 1.94221 2.95519 2.94181 2.09513 2.09298 2.90532 2.08545 2.92515 2.92571 2.10105 2.09156 2.08874 2.08920 2.08374 2.08967 2.09029 2.09004 2.08528 2.08724 2.08531 2.08996 2.08753 2.08890 2.08667 2.08678 2.93810 1.87105 1.87074 1.75715 1.98003 1.98188 1.98156 2.13482 2.02525 2.10105 2.05461 1.89084 1.84337 1.91150 1.88327 1.87156 2.00208 1.86418 1.88988 1.89235 1.90703 1.90642 1.96172 1.99383 1.81700 1.93774 1.87729 1.86576 2.17193 1.96305 2.14766 1.94763 1.93886 1.92604 1.89610 1.88068 1.87192 1.94890 1.92056 1.94824 1.86796 1.89483 1.88028 1.93138 1.92784 1.93812 1.89007 1.88261 1.89229 1.92329 1.93332 1.93940 1.89106 1.89327 1.88205 1.93823 1.93326 1.93516 1.88552 1.88527 1.88442 2.21398 2.08315 1.98592 1.86211 1.87672 1.94065 1.86338 1.97340 1.94231 4.07965 3.48518 1.01200 -2.17476 -0.98011 2.11630 -3.12350 -0.02708 3.09273 -1.09758 1.00248 -1.12875 0.96413 3.06419 1.16804 -3.02227 -0.92221 1.08395 -3.10683 -1.01517 -0.97794 1.11447 -3.07705 3.00830 -1.18248 0.90919 -3.12515 -1.02994 1.06187 -1.13134 0.96388 3.05568 1.16470 -3.02327 -0.93146 1.86182 -2.32415 -0.27292 -1.50341 0.59381 2.64504 -0.10301 3.05687 -3.01151 0.14837 -1.28785 2.91380 0.83759 0.89168 -1.18986 3.01711 2.89229 0.81075 -1.26546 -0.95005 1.27821 -2.97650 -3.11929 -0.89104 1.13743 1.13210 -2.92283 -0.89436 2.83924 -0.33623 -1.27765 1.83006 0.79894 -2.37654 -0.86949 1.24933 -2.95998 -3.12714 -1.00832 1.06556 1.12038 -3.04398 -0.97010 -1.30229 2.90915 0.82240 0.93818 -1.13357 3.06287 2.98091 0.90916 -1.17758 -1.06177 3.12711 1.02999 2.06303 -0.03127 -2.12839 -0.00002 0.00001 0.00000 0.00000 0.00010 0.00001 -0.00006 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 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0.00021 0.00019 0.00020 0.00008 0.00011 0.00012 0.00001 0.00015 0.00016 0.00005 -0.00003 -0.00007 0.00002 0.00008 0.00004 0.00013 0.00008 0.00004 0.00013 0.00032 0.00022 0.00014 0.00004 0.00030 0.00021 -0.00048 -0.00045 -0.00056 -0.00046 -0.00043 -0.00055 -0.00050 -0.00046 -0.00058 -0.00019 -0.00020 -0.00023 -0.00024 -0.00025 -0.00028 -0.00026 -0.00027 -0.00031 -0.00125 -0.00097 -0.00121 -0.00140 -0.00111 -0.00136 3.44142 3.58544 3.58656 3.57936 2.65753 2.69438 2.65376 2.57445 2.38370 2.38492 2.78271 2.57994 1.94221 2.95519 2.94180 2.09512 2.09299 2.90527 2.08544 2.92510 2.92571 2.10106 2.09155 2.08877 2.08921 2.08375 2.08967 2.09029 2.09000 2.08529 2.08726 2.08531 2.08998 2.08752 2.08891 2.08667 2.08677 2.93804 1.87082 1.87088 1.75722 1.98007 1.98186 1.98156 2.13475 2.02528 2.10106 2.05446 1.89082 1.84353 1.91154 1.88328 1.87153 2.00185 1.86422 1.88988 1.89247 1.90711 1.90642 1.96168 1.99385 1.81702 1.93773 1.87726 1.86582 2.17198 1.96302 2.14764 1.94765 1.93898 1.92601 1.89605 1.88074 1.87178 1.94890 1.92054 1.94825 1.86798 1.89478 1.88032 1.93165 1.92776 1.93792 1.89013 1.88264 1.89223 1.92332 1.93319 1.93951 1.89101 1.89331 1.88205 1.93816 1.93321 1.93528 1.88552 1.88527 1.88443 2.21401 2.08321 1.98583 1.86208 1.87674 1.94037 1.86343 1.97335 1.94261 4.07967 3.48496 1.01257 -2.17433 -0.97958 2.11671 -3.12296 -0.02667 3.09216 -1.09795 1.00184 -1.12927 0.96380 3.06359 1.16754 -3.02258 -0.92279 1.08374 -3.10716 -1.01551 -0.97798 1.11431 -3.07723 3.00825 -1.18264 0.90900 -3.12461 -1.02948 1.06239 -1.13103 0.96410 3.05597 1.16505 -3.02301 -0.93114 1.86244 -2.32349 -0.27225 -1.50294 0.59432 2.64556 -0.10312 3.05692 -3.01146 0.14857 -1.28766 2.91399 0.83767 0.89179 -1.18974 3.01712 2.89244 0.81091 -1.26541 -0.95007 1.27814 -2.97648 -3.11922 -0.89100 1.13756 1.13218 -2.92279 -0.89423 2.83957 -0.33601 -1.27751 1.83010 0.79924 -2.37633 -0.86998 1.24888 -2.96054 -3.12760 -1.00875 1.06501 1.11989 -3.04444 -0.97068 -1.30248 2.90895 0.82217 0.93794 -1.13382 3.06259 2.98065 0.90889 -1.17789 -1.06302 3.12615 1.02878 2.06163 -0.03238 -2.12975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.002820 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.123410e-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 R37 R38 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 5 15 16 17 19 19 19 12 12 18 10 18 30 10 11 20 21 12 22 13 14 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 19 1.8212 1.8973 1.8979 1.8941 1.4061 1.4258 1.4044 1.3624 1.2614 1.2621 1.4725 1.3652 1.0278 1.5638 1.5567 1.1087 1.1076 1.5374 1.1036 1.5479 1.5482 1.1118 1.1068 1.1053 1.1056 1.1027 1.1058 1.1061 1.106 1.1035 1.1045 1.1035 1.106 1.1047 1.1054 1.1042 1.1043 1.5548 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 15 15 16 10 10 18 10 10 10 11 11 20 8 8 8 9 9 12 9 9 9 13 13 14 5 5 6 11 11 11 24 24 25 11 11 11 27 27 28 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 37 37 38 7 7 8 2 2 2 3 3 4 1 1 1 1 1 1 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 15 16 17 16 17 17 18 30 30 11 20 21 20 21 21 9 12 22 12 22 22 13 14 23 14 23 23 6 10 10 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 19 19 3 4 18 4 18 18 107.203 107.1857 100.6775 113.4476 113.5535 113.5349 122.3162 116.0382 120.3815 117.7207 108.337 105.6174 109.5208 107.9037 107.2322 114.7106 106.8095 108.2823 108.4236 109.2645 109.2301 112.3981 114.2383 104.1062 111.0246 107.5611 106.9003 124.4427 112.4746 123.0518 111.591 111.0888 110.3541 108.6385 107.7548 107.2533 111.6636 110.0402 111.626 107.0264 108.5656 107.7323 110.6599 110.4572 111.0461 108.2928 107.8659 108.4203 110.1963 110.7712 111.1196 108.3495 108.4764 107.8335 111.0523 110.7676 110.8765 108.0325 108.0182 107.9691 126.8517 119.3555 113.7848 106.6913 107.5284 111.1908 106.7637 113.0674 111.2862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 1 5 12 13 -1 233.747 -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 D84 D85 D86 D87 D88 D89 D90 15 15 16 16 17 17 5 5 5 16 16 16 17 17 17 5 5 5 15 15 15 17 17 17 5 5 5 15 15 15 16 16 16 18 18 18 30 30 30 10 10 30 30 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 8 8 9 9 22 22 9 9 9 14 14 14 23 23 23 9 9 9 13 13 13 23 23 23 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 6 10 6 10 6 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 12 22 9 12 22 7 19 7 19 8 12 22 8 12 22 8 12 22 13 14 23 13 14 23 13 14 23 5 6 5 6 5 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 3 4 2 3 57.9834 -124.6049 -56.1564 121.2553 -178.9632 -1.5514 177.2003 -62.8867 57.4381 -64.6724 55.2406 175.5653 66.9238 -173.1632 -52.8385 62.1056 -178.0082 -58.1648 -56.0317 63.8545 -176.3021 172.3629 -67.7509 52.0926 -179.0582 -59.0111 60.8405 -64.821 55.226 175.0776 66.7324 -173.2206 -53.369 106.6743 -133.164 -15.6374 -86.1389 34.0228 151.5494 -5.9019 175.1458 -172.547 8.5008 -73.7882 166.9482 47.9901 51.0894 -68.1742 172.8677 165.716 46.4524 -72.5057 -54.4337 73.236 -170.5411 -178.7224 -51.0527 65.1701 64.8644 -167.4659 -51.243 162.6767 -19.2647 -73.2039 104.8547 45.7759 -136.1655 -49.8183 71.5813 -169.5944 -179.172 -57.7724 61.052 64.1932 -174.4072 -55.5828 -74.6156 166.6819 47.1203 53.7537 -64.9488 175.4895 170.7935 52.091 -67.4706 -60.8351 179.1703 59.014 118.203 -1.7916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.20330959999984 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74953 1.22058 0.89605 1.08539 0.81788 0.18700 1.96859 1.97911 1.97706 0.01468 0.00819 0.00940 0.33379 0.48591 0.45763 0.07738 0.12188 0.11792 1.13096 0.86129 1.02862 0.89516 1.29579 1.36946 1.28160 0.41362 0.45689 0.40104 1.13096 0.86128 1.02892 0.89550 1.41534 1.16751 1.36342 0.48850 0.32038 0.45960 1.13096 0.86126 1.03160 0.88863 1.29757 1.40073 1.24815 0.40853 0.48153 0.36217 1.13190 0.86000 0.89887 0.85932 1.10302 1.24598 1.22810 0.29837 0.53221 0.46096 1.13245 0.85922 0.97496 0.82674 1.30049 1.04805 1.06515 0.43695 0.30054 0.24572 1.13245 0.85920 0.97292 0.84711 1.23536 1.09008 1.08460 0.40229 0.36140 0.20965 1.15916 0.83112 0.82359 0.72531 1.00631 1.10967 0.99274 0.22445 0.38944 0.13043 1.17431 0.81413 0.72606 0.64278 0.92987 0.84119 0.88909 0.23727 0.04712 0.14898 1.17434 0.81401 0.73330 0.61809 0.77404 0.86566 0.96098 -0.01001 0.02071 0.13436 1.17434 0.81419 0.72578 0.53967 0.86462 0.87766 0.86643 0.00379 0.12154 0.05057 1.17455 0.81393 0.79925 0.21899 0.85204 0.79977 0.82276 0.11219 0.12670 0.09301 1.17423 0.81430 0.72614 0.68874 0.89602 0.92475 0.90062 0.17109 0.22372 0.18460 1.17420 0.81429 0.72371 0.69762 0.87645 0.93522 0.91873 0.14056 0.22342 0.21803 1.17410 0.81444 0.70473 0.82445 0.91618 0.95326 0.91984 0.23029 0.26130 0.23977 1.17410 0.81444 0.70498 0.82284 0.92672 0.92905 0.93170 0.24392 0.24454 0.24755 1.17410 0.81442 0.70424 0.82688 0.91078 0.92411 0.95235 0.22884 0.24404 0.26494 1.17440 0.81423 0.79457 0.21394 0.85929 0.81501 0.86997 0.12268 0.12960 0.05643 1.17465 0.81376 0.82712 0.26706 0.86874 0.77794 0.72843 0.11487 0.08829 0.08777 0.51158 0.26410 0.51264 0.26395 0.49458 0.25023 0.51225 0.29126 0.51606 0.27400 0.51609 0.26889 0.51384 0.26089 0.51114 0.22691 0.51437 0.26789 0.51591 0.27026 0.48475 0.17213 0.50229 0.25987 0.50146 0.23949 0.50270 0.24676 0.50217 0.24147 0.50203 0.25851 0.50391 0.25138 0.50227 0.26117 0.50291 0.24561 0.50480 0.24015 4.9366 -3.2565 -0.3828 5.9264 -119.9767 -121.0858 -127.6527 5.5318 9.0107 3.8738 2.9283 1.8193 -4.7476 5.5318 9.0107 3.8738 63.0330 -7.7948 27.2161 -12.5225 -10.5292 6.1451 -17.0120 -5.9585 16.5219 7.0176 -6069.5267 -2089.8346 -912.7054 320.9333 22.3771 225.4340 90.7901 -4.1853 105.7828 -1423.6226 -1195.7095 -498.8481 21.5819 -15.9025 75.4857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.20330959999984 AuxInfo=1/0/N:13,14,15,16,17,9,11,10,12,18,19,2,3,4,8,6,7,5,1/E:(1,2)(3,4,5)(12,13,14)/CRV:9.3,10.3,16.1,17.1/rA:39SiFFFOO1O1NCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s8s9;s9;s5s6s10;s11;s11;s1;s1;s1;s7s8;s2s3s4s18;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.586452 0.000000 7.270167 2.271915 0.000000 7.831937 2.266956 2.271666 0.000000 1.821213 6.999153 5.966045 6.481178 0.000000 3.147354 5.855020 4.244348 5.282211 2.321868 0.000000 6.666548 2.952114 3.644317 2.939490 4.968971 4.766712 0.000000 5.228151 3.414461 2.665048 3.441319 3.623644 2.705543 2.350187 0.000000 4.708658 5.393776 5.007335 5.909431 3.036746 3.394038 3.859264 2.557168 0.000000 4.175888 4.741746 4.119703 4.714637 2.412738 2.463741 2.921055 1.472520 1.563818 0.000000 6.095045 5.300560 5.557742 6.231253 4.376513 4.865549 3.789783 3.330101 1.556741 2.670919 0.000000 2.828808 5.812666 4.639976 5.376488 1.362415 1.261352 4.168348 2.416900 2.515732 1.537431 3.954391 0.000000 6.308505 5.748788 6.288296 6.426552 4.583097 5.552681 3.594081 3.951901 2.579904 3.149553 1.547923 4.448698 0.000000 7.260325 4.261871 4.910547 5.672011 5.508577 5.439017 3.565755 3.338967 2.607553 3.362593 1.548219 4.772344 2.551987 0.000000 1.897299 8.687534 7.193692 7.470926 2.993405 3.460498 6.899860 5.621318 5.911859 4.936046 7.299868 3.546398 7.424103 8.270531 0.000000 1.897927 9.166431 7.628106 8.673045 2.993582 3.435009 7.698270 5.830707 5.063759 4.912567 6.539710 3.539985 7.130629 7.618636 3.172942 0.000000 1.894110 9.794188 8.775993 9.103665 2.860550 4.853687 7.491099 6.464857 5.470216 5.181934 6.582362 4.192848 6.462072 7.960626 3.171674 3.171862 0.000000 6.283390 2.444361 2.487438 2.444422 4.650028 3.909402 1.262077 1.365214 3.528048 2.486264 3.813954 3.581450 4.095326 3.490358 6.478282 7.087857 7.387945 0.000000 7.394668 1.406092 1.425794 1.404446 5.907011 4.662021 2.435991 2.448107 4.820642 3.850511 5.093646 4.702945 5.523820 4.419188 7.354565 8.046817 8.683960 1.554774 0.000000 5.008872 5.424060 4.794144 6.100905 3.534377 3.305719 4.471666 2.742297 1.108694 2.183038 2.192280 2.801171 3.530698 2.792536 6.207277 4.971076 5.993275 3.868778 4.899968 0.000000 4.093601 6.456399 5.968950 6.799251 2.580790 3.585297 4.669083 3.439614 1.107558 2.145873 2.170303 2.575663 2.839538 3.524732 5.547826 4.451931 4.605390 4.445959 5.802638 1.784217 0.000000 4.370513 4.947798 4.667651 4.742894 2.589505 3.239591 2.514571 2.098985 2.191388 1.103574 2.845373 2.167766 2.734032 3.642278 5.031472 5.456075 5.071299 2.568224 4.085864 3.090643 2.551560 0.000000 6.448098 6.248765 6.460843 7.296209 4.873915 5.496395 4.898391 4.297501 2.122094 3.542985 1.111829 4.610044 2.161197 2.152665 7.852709 6.681063 6.792170 4.889134 6.109948 2.477977 2.356206 3.791255 0.000000 5.726325 6.650630 6.962087 7.076264 4.138792 5.543191 4.261873 4.437201 2.777325 3.326690 2.209515 4.337254 1.106804 3.524940 6.954790 6.640644 5.617241 4.748068 6.258206 3.812563 2.596951 2.808150 2.545602 0.000000 6.352706 5.080910 5.741134 5.561456 4.582268 5.393000 2.645374 3.523453 2.939851 2.948383 2.202052 4.327906 1.105316 2.796042 7.206711 7.362279 6.618204 3.370812 4.808302 3.914566 3.372624 2.290117 3.092979 1.796860 0.000000 7.359008 6.194551 7.030663 7.097887 5.664042 6.629205 4.245708 4.882740 3.529800 4.216920 2.192894 5.545498 1.105555 2.811137 8.508234 8.144257 7.389559 4.867130 6.189787 4.360764 3.778946 3.802213 2.469706 1.787049 1.780127 0.000000 7.355411 3.306332 4.223452 4.693058 5.561364 5.337318 2.620457 2.871036 3.004012 3.226354 2.207551 4.717596 2.773108 1.102668 8.135493 7.894397 8.136715 2.636509 3.509104 3.306794 4.004852 3.363291 3.086368 3.803385 2.561751 3.107605 0.000000 8.209727 4.842143 5.814304 6.444813 6.459126 6.532046 4.272065 4.406004 3.542578 4.394867 2.189326 5.819540 2.838759 1.105808 9.283533 8.570407 8.764229 4.392784 5.233734 3.748246 4.319198 4.542595 2.432503 3.850733 3.197615 2.648900 1.775602 0.000000 7.381514 4.262705 4.619119 5.801006 5.725054 5.294698 4.170925 3.403215 2.796386 3.621330 2.209710 4.847574 3.523281 1.106136 8.393557 7.485599 8.265007 3.767340 4.440258 2.525769 3.759641 4.182737 2.558332 4.387306 3.800135 3.845207 1.793346 1.786457 0.000000 5.257119 3.608156 2.210666 3.567632 3.872257 2.315252 3.249861 1.027775 3.055703 2.133854 4.022706 2.524824 4.852729 3.942714 5.546892 5.599407 6.716318 2.083127 2.574015 2.885370 3.888963 2.967275 4.867618 5.303225 4.517976 5.779888 3.577299 5.027430 3.726268 0.000000 2.510717 9.748098 8.176215 8.474177 3.959965 4.413625 7.999917 6.700484 6.910452 6.011323 8.316460 4.586777 8.442974 9.324345 1.105999 3.437907 3.456243 7.571302 8.401514 7.159547 6.471566 6.116987 8.808879 7.913475 8.263415 9.517181 9.222455 10.333496 9.419270 6.571849 0.000000 2.506174 8.094681 6.423100 6.830229 3.227631 2.894780 6.631806 5.178313 5.834806 4.756549 7.272500 3.340524 7.552590 8.071020 1.103484 3.358353 4.109658 6.045483 6.733890 5.992637 5.652605 5.009837 7.886257 7.234407 7.278955 8.655536 7.877273 9.131066 8.090295 4.939735 1.790823 0.000000 2.514924 8.541427 7.241042 7.180488 3.190994 3.906683 6.541266 5.628599 6.073877 4.955720 7.331290 3.779482 7.243230 8.294412 1.104518 4.119566 3.350030 6.288623 7.208380 6.531951 5.753053 4.819076 7.973484 6.762552 6.904828 8.302165 8.056734 9.273366 8.545290 5.709658 1.786824 1.791060 0.000000 2.503186 8.594762 6.896230 8.117776 3.217035 2.854235 7.446288 5.392306 4.959252 4.718740 6.494668 3.321530 7.250156 7.387140 3.360382 1.103497 4.106801 6.682275 7.472637 4.686282 4.567972 5.423196 6.706239 6.919418 7.419117 8.283759 7.613816 8.390478 7.129880 4.987077 3.720393 3.173008 4.353082 0.000000 2.512779 10.194400 8.573512 9.597730 3.961285 4.386481 8.731099 6.882742 6.162528 5.990178 7.624475 4.579266 8.176308 8.721055 3.432987 1.105958 3.464979 8.122289 9.039206 6.059582 5.512652 6.489084 7.729060 7.629577 8.409057 9.180469 8.998939 9.665126 8.575871 6.613255 3.334195 3.705844 4.443100 1.791441 0.000000 2.516605 9.303973 7.918545 9.062323 3.198379 3.882332 7.822301 5.964450 4.736411 4.930017 6.116727 3.780492 6.774822 7.263492 4.120631 1.104673 3.345911 7.256124 8.297020 4.599944 4.003583 5.503962 6.086952 6.256004 7.165932 7.718229 7.683976 8.139678 7.116079 5.801737 4.444596 4.356539 4.965466 1.791829 1.786549 0.000000 2.512724 10.805886 9.683537 10.023651 3.856018 5.645850 8.540553 7.467803 6.520710 6.229764 7.659653 5.138184 7.554862 9.039510 3.443989 3.459841 1.105397 8.408288 9.655594 6.976095 5.640729 6.148198 7.825474 6.687611 7.718080 8.465354 9.226665 9.845846 9.307674 7.649533 3.367750 4.454223 3.700423 4.466995 3.394199 3.715881 0.000000 2.508017 9.630260 8.783752 8.837315 3.040843 5.157265 7.128430 6.437949 5.609962 5.166866 6.580734 4.363484 6.217884 7.947934 3.362645 4.113956 1.104216 7.188656 8.528033 6.295252 4.817569 4.826742 6.896208 5.343841 6.252762 7.116280 8.020524 8.715754 8.381999 6.820018 3.745277 4.341969 3.167492 4.942467 4.472446 4.335602 1.787983 0.000000 2.509542 9.898556 9.004433 9.453176 3.059252 5.158735 7.598769 6.562554 5.147279 5.177274 6.142623 4.377551 6.051990 7.599283 4.116083 3.350356 1.104276 7.527297 8.892568 5.665893 4.154857 5.104910 6.190328 5.145553 6.383434 6.903244 7.910358 8.322480 7.907927 6.861560 4.460446 4.949295 4.346781 4.328632 3.736401 3.149694 1.787869 1.786358 0.000000 0.4630272 0.1696647 0.1414738 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= 228 228 228 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10812 LenP2D= 33466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.01D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1298.67115203167 -1298.57538969150 0.095762340162 -1299.08499965680 -0.509609965294 -1298.93633150360 0.148668153197 -1299.26784562114 -0.331514117541 -1299.32652437148 -0.058678750338 -1299.32846796297 -0.001943591492 -1299.32976659211 -0.001298629144 -1299.32981066719 -0.000044075075 -1299.32981539816 -0.000004730969 -1299.32987135884 -0.000055960680 -1299.32987166700 -0.000000308166 -1299.32987166706 -0.000000000053 -1299.32987180148 -0.000000134421 -1299.32987183017 -0.000000028689 -1299.32987183087 -0.000000000705 -1299.32987183097 -0.000000000101 -1299.32987183106 -0.000000000082 -1299.32987183 18 1.295167452157e+03 -6.542239486904e+03 2.207275669569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94222698e+00 -1.28119452e+00 -1.50623872e-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 36 37 38 39 14 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022268506 0.000128904 0.009439160 -0.031137955 -0.045488772 -0.050536005 0.031257364 0.060757800 -0.028808453 -0.028524089 0.004483067 0.060801771 -0.018194315 -0.013531667 0.006148836 -0.017118044 0.038388428 -0.061002541 0.008849600 -0.017302296 0.070216445 -0.004868071 -0.004349287 0.008140324 0.003329200 -0.013854196 -0.008677078 -0.001485806 0.014199103 0.005649554 0.000468670 -0.007651101 -0.007625636 0.002688153 -0.028312461 0.046884604 0.001890271 -0.002424736 0.002115122 -0.003938730 0.000554262 0.005047570 0.003820514 0.014422372 -0.001607702 0.008109671 -0.005510089 -0.009323457 0.001049400 -0.003851692 0.011531414 -0.003867671 0.016636588 -0.065557116 0.027876452 -0.018712664 0.014569108 -0.000187978 0.002914597 0.001345152 -0.000095454 0.000532369 0.002008722 -0.005321049 0.006765939 -0.019589253 0.000565699 0.005856449 0.003121792 0.006492347 -0.001337423 -0.003926956 -0.000571647 0.003817133 0.003717172 -0.001773175 -0.004634455 0.003512323 0.001061128 0.002178580 0.001658590 -0.000699620 -0.005847062 0.002890524 -0.005267305 0.000602299 -0.005892130 -0.000701848 0.003336613 -0.000351052 0.002088417 0.001750974 0.000827168 0.000699465 0.001121471 -0.000955123 -0.000736905 0.001570436 0.001674675 0.000917466 0.000141286 -0.001924854 0.002391968 -0.001253751 -0.000744563 -0.000567889 -0.003313473 0.000062083 0.000961880 -0.001060508 0.002975759 -0.001116732 0.001155850 0.002038388 -0.000611890 -0.002878887 0.000145660 0.070216445 0.018181814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.37838838788 -1299.37855445052 -0.000166062639 -1299.37860125352 -0.000046803003 -1299.37860014977 0.000001103752 -1299.37860170933 -0.000001559561 -1299.37860172265 -0.000000013321 -1299.37860179024 -0.000000067586 -1299.37860179302 -0.000000002785 -1299.37860179328 -0.000000000259 -1299.37860179326 0.000000000019 -1299.37860179 10 1.293738930650e+03 -6.480040816135e+03 2.177253069483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.494662 -24.318184 -24.314140 -24.314014 -18.802190 -18.777212 -18.769470 -14.059155 -10.162207 -10.048853 -10.040833 -9.972392 -9.914448 -9.910406 -9.893034 -9.891692 -9.890694 -9.879030 -9.878648 -5.113255 -3.527173 -3.521968 -3.521891 -1.201401 -1.124645 -1.124008 -1.013835 -0.983211 -0.932815 -0.881581 -0.749741 -0.710642 -0.675081 -0.665547 -0.634458 -0.632930 -0.611604 -0.610822 -0.580351 -0.558860 -0.541025 -0.527631 -0.524104 -0.504737 -0.467440 -0.452022 -0.427623 -0.422771 -0.408130 -0.402853 -0.400935 -0.398224 -0.394613 -0.390758 -0.388127 -0.382803 -0.379161 -0.377455 -0.374272 -0.372975 -0.367186 -0.366033 -0.361672 -0.357064 -0.356135 -0.354001 -0.345488 -0.329184 -0.321095 -0.310820 -0.304015 -0.292408 -0.289319 -0.285182 -0.281374 -0.272338 -0.248754 -0.245533 -0.237632 -0.076240 -0.064547 0.006597 0.017113 0.034756 0.039742 0.058674 0.063431 0.067234 0.080112 0.084338 0.091611 0.102693 0.108936 0.110784 0.114483 0.116662 0.123087 0.129143 0.139364 0.145665 0.152837 0.158847 0.160679 0.165790 0.166603 0.173099 0.176650 0.178788 0.181266 0.187512 0.189608 0.189733 0.200621 0.212483 0.220407 0.225285 0.238829 0.241583 0.244257 0.245888 0.252998 0.254382 0.262166 0.272110 0.277182 0.284164 0.291261 0.308717 0.316912 0.323633 0.328251 0.333621 0.334957 0.343505 0.348369 0.362895 0.367600 0.372493 0.377182 0.391857 0.395221 0.428359 0.440181 0.448971 0.457941 0.465248 0.476577 0.479563 0.487837 0.496172 0.504052 0.517391 0.525212 0.533667 0.587608 0.609551 0.619820 0.634639 0.666295 0.683241 0.695803 0.722503 0.732554 0.745222 0.757030 0.762906 0.790411 0.812866 0.829465 0.837385 0.840608 0.862233 0.877676 0.886348 0.906279 0.909594 0.919901 0.937481 0.950917 0.954240 0.969051 0.992437 0.997431 1.030365 1.032287 1.039912 1.047623 1.068505 1.076890 1.079367 1.086692 1.096532 1.102725 1.112328 1.128545 1.137474 1.140159 1.146828 1.170448 1.177905 1.197603 1.214517 1.235375 1.244567 1.261587 1.289480 1.319127 1.406701 1.470762 1.687341 1.701083 1.731747 1.788980 1.833659 2.135046 4.952628 4.955416 5.003349 5.577496 22.248384 22.394944 22.445596 22.533880 22.571406 22.580293 22.590203 22.614989 22.637284 22.654556 22.672963 31.464693 41.513535 41.537248 41.550848 52.894339 52.908813 53.031669 142.923942 92.155711 37.166928 37.166821 37.166817 29.116174 29.117034 29.117031 22.044722 15.964774 15.956734 15.956278 15.957009 15.957388 15.960215 15.955535 15.955435 15.955428 15.956794 15.956855 13.060273 12.094857 12.098338 12.099141 3.294537 3.872245 3.872585 2.495046 2.512930 2.835822 2.157278 1.511454 1.660424 1.918190 1.694436 1.326613 1.324995 1.377214 1.618724 2.219146 1.520250 2.106480 2.725429 2.618424 1.431088 1.698940 1.553950 1.849712 1.393566 1.539148 2.346969 2.734172 2.391305 2.568092 1.825118 1.191518 1.085461 1.103079 1.176731 2.602304 1.985640 1.285076 1.304013 2.240138 1.044734 2.599381 3.507108 1.613856 1.069106 1.141697 1.845739 1.638952 1.354919 1.287486 1.550590 1.397685 2.024111 2.311242 2.135101 2.443217 2.444481 2.263349 1.845996 3.279530 3.000764 2.519737 1.217665 1.254500 1.826395 2.641904 1.243643 1.627325 1.497491 1.386218 1.273361 1.162686 0.910291 1.645590 1.244137 1.464854 1.409253 1.050773 1.377450 1.373930 1.323594 1.292301 1.329075 1.314865 1.054093 1.371981 1.777033 1.311959 1.519540 1.610018 1.152692 1.392703 1.447356 1.568118 1.511625 1.642403 1.684324 1.515247 1.625193 1.669105 1.687306 1.408996 2.080324 1.675669 1.700900 1.836860 1.743634 1.462222 1.721094 1.328239 1.768013 1.927672 1.845734 1.862373 1.292715 2.150549 1.969403 2.157724 2.331179 2.057013 2.150040 2.297206 2.629348 2.159457 2.375375 2.759540 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36 37 38 39 Si F F F O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.492041 -0.134423 -0.131397 -0.111116 -0.618733 -0.190277 -0.195063 -0.392218 -0.450802 -0.085492 -0.038600 0.186808 -0.704193 -0.722235 -1.038362 -1.039828 -1.044709 0.149869 0.251371 0.224325 0.223415 0.255194 0.196498 0.209941 0.215019 0.225270 0.261951 0.217738 0.213833 0.343119 0.237845 0.259057 0.250536 0.256364 0.239454 0.244709 0.236556 0.251478 0.255056 0.00000 -18.77721 -18.76947 -14.05916 -10.16221 -10.04885 -10.04083 -9.97239 -9.91445 -9.91041 -9.89303 -9.89169 -9.89069 -9.87903 -9.87865 -5.11326 -3.52717 -3.52197 -3.52189 -1.20140 -1.12464 -1.12401 -1.01384 -0.98321 -0.93282 -0.88158 -0.74974 -0.71064 -0.67508 -0.66555 -0.63446 -0.63293 -0.61160 -0.61082 -0.58035 -0.55886 -0.54102 -0.52763 -0.52410 -0.50474 -0.46744 -0.45202 -0.42762 -0.42277 -0.40813 -0.40285 -0.40093 -0.39822 -0.39461 -0.39076 -0.38813 -0.38280 -0.37916 -0.37746 -0.37427 -0.37297 -0.36719 -0.36603 -0.36167 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-0.77454 -0.06118 -0.17892 0.06924 0.11077 0.06543 0.09691 -0.36408 0.26444 0.06180 0.27438 -0.01639 0.11118 -0.25231 -0.43133 0.08730 -0.20511 -0.10494 -0.01277 0.00710 -0.04075 -0.03867 -0.18530 -0.06088 0.15988 -0.04107 -0.11792 -0.02927 -0.16097 -0.25233 -0.15869 -0.54697 -0.10390 -0.61084 0.03868 0.38862 -0.35527 -0.06281 0.21584 0.31121 -0.67618 0.05356 0.50624 0.16185 -0.14336 0.19119 0.85400 -0.64359 0.79392 -0.56038 0.14475 0.71074 -0.66163 -0.62994 0.06375 1.26697 -0.20143 0.03575 -0.94976 -0.71233 -0.07804 0.04343 -0.02116 -0.09735 -0.01250 0.19465 0.26698 0.04515 -0.12788 -0.01121 0.08298 -0.00626 0.03027 -0.03673 -0.00168 -0.01276 -0.00076 0.00345 0.02914 -0.00482 -0.29942 -0.14163 -0.00188 -0.00645 -0.00062 -0.01213 -0.12642 0.02519 0.06385 0.01887 -0.00203 0.00339 -0.00327 -0.00064 -0.00253 0.00250 -0.00038 0.00094 0.00001 0.00023 -0.03342 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74958 1.22051 0.89704 1.08423 0.82876 0.26679 1.96650 1.97668 1.97782 0.01496 0.00940 0.00873 0.32533 0.45957 0.47588 0.10837 0.12698 0.12780 1.13104 0.86122 1.03322 0.91094 1.15374 1.34799 1.40454 0.34672 0.45960 0.49372 1.13103 0.86124 1.03066 0.91146 1.38380 1.38320 1.14058 0.49226 0.48847 0.35015 1.13104 0.86122 1.03321 0.91124 1.40227 1.17776 1.32653 0.48791 0.36210 0.44679 1.13229 0.85949 0.92978 0.93117 1.04415 1.21459 1.19025 0.29739 0.49260 0.44789 1.13253 0.85916 0.97283 0.86290 1.29553 1.04192 1.03967 0.45790 0.30679 0.29903 1.13255 0.85911 0.97655 0.87029 1.23859 1.10327 1.02610 0.41605 0.37183 0.23257 1.15917 0.83112 0.82675 0.71713 0.99259 1.08783 1.03102 0.15857 0.36177 0.20331 1.17434 0.81414 0.72665 0.64407 0.91566 0.82263 0.90707 0.17640 0.04861 0.19030 1.17431 0.81397 0.72926 0.64548 0.78411 0.86985 0.95686 -0.01758 0.01792 0.16926 1.17436 0.81418 0.72491 0.55422 0.85653 0.87911 0.86279 0.02336 0.10769 0.01209 1.17464 0.81387 0.80241 0.26210 0.86024 0.78924 0.78065 0.05555 0.12538 0.10577 1.17424 0.81433 0.72276 0.70842 0.91826 0.92933 0.86084 0.22873 0.24727 0.12892 1.17425 0.81431 0.72363 0.70386 0.87064 0.92505 0.91048 0.13987 0.23175 0.21427 1.17414 0.81446 0.70337 0.83933 0.91505 0.92768 0.92346 0.23320 0.26428 0.23743 1.17414 0.81445 0.70321 0.83929 0.91710 0.91787 0.93059 0.23743 0.23259 0.26740 1.17414 0.81447 0.70460 0.83011 0.91891 0.92087 0.92627 0.23920 0.24376 0.25396 1.17444 0.81422 0.79415 0.22123 0.85367 0.81338 0.85384 0.11276 0.13721 0.06260 1.17493 0.81372 0.82185 0.35313 0.79392 0.76334 0.71356 0.10027 0.08544 0.08258 0.51220 0.27691 0.51127 0.25909 0.50491 0.21080 0.51658 0.29162 0.51129 0.27960 0.50846 0.23838 0.51060 0.27404 0.51275 0.24431 0.51102 0.27504 0.51143 0.28240 0.47613 0.16007 0.50082 0.25800 0.49957 0.22299 0.50128 0.24901 0.49955 0.22230 0.50083 0.25703 0.50166 0.25325 0.50105 0.26060 0.50120 0.24243 0.50158 0.24666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Si F F F O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.375072 -0.142739 -0.172851 -0.140079 -0.539593 -0.268270 -0.226893 -0.369242 -0.419877 -0.143443 -0.009245 0.230139 -0.733107 -0.708117 -1.032395 -1.034079 -1.026303 0.162492 0.297261 0.210882 0.229635 0.284287 0.191798 0.209115 0.253153 0.215360 0.242940 0.213938 0.206166 0.363803 0.241182 0.277446 0.249706 0.278148 0.242137 0.245090 0.238343 0.256378 0.251760 0.00000 2.66886873e+00 -8.48738976e-01 -3.17139551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7836 -2.1573 -0.8061 7.1638 -116.9750 -120.0173 -125.8860 7.0317 5.4875 3.4130 3.9844 0.9422 -4.9266 7.0317 5.4875 3.4130 73.7008 11.1939 9.3510 -20.1269 10.4333 -2.2654 -18.8814 7.2753 7.7084 4.3338 -6380.3180 -2199.2760 -834.1277 33.2386 -91.5911 -81.9874 129.6031 -74.3004 148.0653 -1475.9763 -1292.2849 -515.7409 52.3666 -42.4907 -30.4102 0 -1299.3786018 6.815E-9 2.562E-5 2.9623263,0.7004776,-3.6628038,5.2278769,4.079825,2.5375091 C01 [X(C11H20F3N1O3Si1)] 2.6688687 -0.848739 -0.3171396 @ -0.000016898 -0.000020160 -0.000000388 -0.000083158 -0.000063086 -0.000005186 0.000005374 0.000001010 -0.000004968 0.000004902 -0.000040740 -0.000042613 -0.000029986 0.000024046 -0.000026794 -0.000002049 0.000039100 -0.000054682 0.000000036 0.000013238 -0.000016017 0.000014663 0.000013203 -0.000033778 -0.000006107 0.000007127 -0.000011395 0.000040245 -0.000006141 0.000036280 -0.000011913 0.000001498 0.000006968 0.000023881 -0.000044068 0.000080895 0.000018533 0.000007821 -0.000021052 -0.000001278 0.000001244 0.000005693 0.000032047 0.000011582 -0.000013886 -0.000017635 -0.000021140 0.000000544 -0.000005413 -0.000015062 -0.000011162 -0.000037635 -0.000023381 -0.000000199 0.000111056 0.000120722 0.000079572 0.000003810 0.000000071 0.000002057 -0.000000873 -0.000012420 -0.000000880 -0.000003781 0.000001085 -0.000001320 0.000002198 -0.000003800 0.000004421 -0.000003399 0.000007187 0.000003649 -0.000005485 0.000006498 0.000014591 -0.000011980 0.000006936 0.000004932 -0.000002079 0.000003620 0.000002071 0.000000162 0.000001345 0.000006297 -0.000002560 0.000002476 0.000004335 -0.000016770 -0.000012823 0.000000766 -0.000005421 0.000001200 0.000008054 0.000001679 -0.000004333 -0.000006779 -0.000012779 -0.000007917 -0.000002349 0.000001218 -0.000002450 -0.000003800 0.000003112 0.000002568 -0.000000429 0.000005636 -0.000001319 -0.000002227 0.000002186 0.000005886 -0.000000097 -0.000002432 -0.000000733 -0.000001528 0.000008892 0.000000111 0.000000407 279.20330959999984 AuxInfo=1/0/N:13,14,15,16,17,9,11,10,12,18,19,2,3,4,8,6,7,5,1/E:(1,2)(3,4,5)(12,13,14)/CRV:9.3,10.3,16.1,17.1/rA:39SiFFFOO1O1NCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s8s9;s9;s5s6s10;s11;s11;s1;s1;s1;s7s8;s2s3s4s18;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000187849 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H20F3NO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.20330959999984 0 1 AuxInfo=1/0/N:13,14,15,16,17,9,11,10,12,18,19,2,3,4,8,6,7,5,1/E:(1,2)(3,4,5)(12,13,14)/CRV:9.3,10.3,16.1,17.1/rA:39SiFFFOO1O1NCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s8s9;s9;s5s6s10;s11;s11;s1;s1;s1;s7s8;s2s3s4s18;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17701.inp" -scrdir="/scratch/" chk=000187849-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187849 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 28 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000243 0.000071 0.119907 0.026054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.958384e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.6701890592 238 548 238 79 79 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.20330959999984 AuxInfo=1/0/N:13,14,15,16,17,9,11,10,12,18,19,2,3,4,8,6,7,5,1/E:(1,2)(3,4,5)(12,13,14)/CRV:9.3,10.3,16.1,17.1/rA:39SiFFFOO1O1NCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s8s9;s9;s5s6s10;s11;s11;s1;s1;s1;s7s8;s2s3s4s18;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.586452 0.000000 7.270167 2.271915 0.000000 7.831937 2.266956 2.271666 0.000000 1.821213 6.999153 5.966045 6.481178 0.000000 3.147354 5.855020 4.244348 5.282211 2.321868 0.000000 6.666548 2.952114 3.644317 2.939490 4.968972 4.766713 0.000000 5.228151 3.414461 2.665049 3.441320 3.623643 2.705543 2.350188 0.000000 4.708657 5.393776 5.007336 5.909431 3.036746 3.394038 3.859265 2.557168 0.000000 4.175888 4.741746 4.119703 4.714637 2.412738 2.463741 2.921056 1.472520 1.563818 0.000000 6.095044 5.300560 5.557742 6.231253 4.376513 4.865549 3.789783 3.330101 1.556741 2.670918 0.000000 2.828808 5.812666 4.639976 5.376488 1.362415 1.261352 4.168349 2.416900 2.515731 1.537432 3.954391 0.000000 6.308505 5.748788 6.288297 6.426552 4.583097 5.552681 3.594081 3.951901 2.579904 3.149553 1.547923 4.448698 0.000000 7.260326 4.261871 4.910548 5.672010 5.508577 5.439018 3.565755 3.338967 2.607554 3.362593 1.548219 4.772344 2.551987 0.000000 1.897298 8.687533 7.193692 7.470925 2.993405 3.460498 6.899860 5.621317 5.911859 4.936046 7.299867 3.546397 7.424103 8.270531 0.000000 1.897927 9.166431 7.628106 8.673045 2.993583 3.435009 7.698271 5.830706 5.063759 4.912568 6.539711 3.539985 7.130630 7.618636 3.172942 0.000000 1.894111 9.794189 8.775994 9.103665 2.860551 4.853688 7.491100 6.464857 5.470215 5.181935 6.582362 4.192848 6.462072 7.960626 3.171674 3.171863 0.000000 6.283390 2.444360 2.487437 2.444421 4.650028 3.909402 1.262078 1.365215 3.528048 2.486264 3.813954 3.581451 4.095326 3.490358 6.478282 7.087858 7.387946 0.000000 7.394668 1.406092 1.425794 1.404446 5.907011 4.662021 2.435991 2.448108 4.820642 3.850511 5.093646 4.702946 5.523820 4.419188 7.354565 8.046817 8.683961 1.554774 0.000000 5.008873 5.424059 4.794144 6.100905 3.534378 3.305720 4.471666 2.742297 1.108695 2.183038 2.192280 2.801172 3.530698 2.792536 6.207277 4.971076 5.993276 3.868778 4.899969 0.000000 4.093601 6.456399 5.968950 6.799251 2.580791 3.585297 4.669084 3.439613 1.107558 2.145873 2.170303 2.575663 2.839538 3.524732 5.547825 4.451931 4.605390 4.445959 5.802638 1.784218 0.000000 4.370514 4.947798 4.667651 4.742893 2.589505 3.239591 2.514571 2.098985 2.191388 1.103574 2.845373 2.167767 2.734032 3.642278 5.031472 5.456076 5.071300 2.568224 4.085864 3.090644 2.551560 0.000000 6.448099 6.248765 6.460843 7.296209 4.873916 5.496396 4.898392 4.297500 2.122094 3.542985 1.111829 4.610044 2.161198 2.152665 7.852709 6.681063 6.792171 4.889135 6.109949 2.477977 2.356206 3.791255 0.000000 5.726324 6.650630 6.962087 7.076264 4.138792 5.543191 4.261874 4.437201 2.777325 3.326690 2.209514 4.337254 1.106804 3.524940 6.954789 6.640644 5.617240 4.748068 6.258206 3.812564 2.596951 2.808150 2.545603 0.000000 6.352706 5.080910 5.741134 5.561455 4.582268 5.393000 2.645374 3.523453 2.939851 2.948383 2.202052 4.327906 1.105316 2.796041 7.206710 7.362279 6.618204 3.370812 4.808302 3.914566 3.372624 2.290116 3.092979 1.796861 0.000000 7.359008 6.194552 7.030664 7.097887 5.664043 6.629205 4.245708 4.882741 3.529800 4.216920 2.192894 5.545499 1.105556 2.811137 8.508234 8.144258 7.389559 4.867131 6.189787 4.360764 3.778947 3.802213 2.469707 1.787050 1.780127 0.000000 7.355412 3.306332 4.223452 4.693058 5.561364 5.337319 2.620457 2.871037 3.004013 3.226354 2.207552 4.717596 2.773108 1.102667 8.135494 7.894397 8.136716 2.636510 3.509104 3.306794 4.004852 3.363291 3.086368 3.803385 2.561751 3.107606 0.000000 8.209727 4.842143 5.814304 6.444813 6.459125 6.532046 4.272065 4.406004 3.542578 4.394867 2.189326 5.819540 2.838758 1.105808 9.283532 8.570407 8.764229 4.392784 5.233734 3.748246 4.319198 4.542595 2.432503 3.850734 3.197615 2.648901 1.775601 0.000000 7.381514 4.262705 4.619119 5.801005 5.725054 5.294698 4.170925 3.403215 2.796387 3.621330 2.209710 4.847574 3.523281 1.106136 8.393556 7.485599 8.265008 3.767340 4.440257 2.525768 3.759641 4.182737 2.558332 4.387306 3.800135 3.845208 1.793346 1.786458 0.000000 5.257120 3.608156 2.210666 3.567632 3.872257 2.315253 3.249861 1.027776 3.055704 2.133854 4.022706 2.524825 4.852729 3.942714 5.546892 5.599407 6.716318 2.083127 2.574015 2.885370 3.888963 2.967275 4.867618 5.303224 4.517976 5.779888 3.577299 5.027429 3.726268 0.000000 2.510718 9.748098 8.176215 8.474176 3.959965 4.413625 7.999917 6.700483 6.910451 6.011323 8.316460 4.586777 8.442975 9.324345 1.106000 3.437907 3.456243 7.571302 8.401514 7.159548 6.471567 6.116987 8.808879 7.913475 8.263415 9.517181 9.222456 10.333496 9.419270 6.571850 0.000000 2.506174 8.094681 6.423100 6.830229 3.227631 2.894781 6.631807 5.178313 5.834806 4.756550 7.272500 3.340524 7.552591 8.071020 1.103484 3.358353 4.109659 6.045484 6.733890 5.992638 5.652606 5.009838 7.886258 7.234407 7.278955 8.655537 7.877273 9.131066 8.090296 4.939736 1.790822 0.000000 2.514925 8.541427 7.241042 7.180488 3.190994 3.906682 6.541266 5.628598 6.073877 4.955720 7.331290 3.779482 7.243231 8.294412 1.104518 4.119566 3.350031 6.288623 7.208380 6.531951 5.753053 4.819076 7.973484 6.762551 6.904828 8.302165 8.056735 9.273366 8.545290 5.709658 1.786824 1.791060 0.000000 2.503185 8.594761 6.896229 8.117775 3.217035 2.854235 7.446288 5.392305 4.959251 4.718739 6.494667 3.321529 7.250156 7.387139 3.360382 1.103497 4.106801 6.682275 7.472637 4.686282 4.567972 5.423196 6.706239 6.919417 7.419116 8.283759 7.613816 8.390477 7.129879 4.987076 3.720393 3.173008 4.353082 0.000000 2.512779 10.194400 8.573512 9.597730 3.961285 4.386481 8.731099 6.882741 6.162528 5.990178 7.624475 4.579266 8.176308 8.721055 3.432988 1.105958 3.464980 8.122290 9.039206 6.059583 5.512652 6.489084 7.729060 7.629577 8.409057 9.180469 8.998939 9.665126 8.575870 6.613256 3.334195 3.705844 4.443100 1.791441 0.000000 2.516606 9.303973 7.918545 9.062323 3.198379 3.882331 7.822301 5.964450 4.736410 4.930017 6.116726 3.780491 6.774822 7.263492 4.120631 1.104674 3.345911 7.256124 8.297020 4.599944 4.003583 5.503962 6.086952 6.256004 7.165932 7.718229 7.683976 8.139678 7.116079 5.801737 4.444597 4.356539 4.965466 1.791829 1.786550 0.000000 2.512724 10.805886 9.683537 10.023651 3.856019 5.645851 8.540554 7.467803 6.520709 6.229764 7.659653 5.138184 7.554863 9.039510 3.443990 3.459842 1.105397 8.408288 9.655595 6.976096 5.640730 6.148199 7.825475 6.687610 7.718080 8.465355 9.226665 9.845846 9.307675 7.649534 3.367751 4.454223 3.700424 4.466995 3.394200 3.715882 0.000000 2.508017 9.630260 8.783752 8.837314 3.040843 5.157265 7.128430 6.437949 5.609962 5.166865 6.580734 4.363483 6.217884 7.947934 3.362644 4.113956 1.104215 7.188656 8.528033 6.295252 4.817569 4.826742 6.896208 5.343841 6.252762 7.116280 8.020524 8.715753 8.381999 6.820018 3.745277 4.341969 3.167492 4.942467 4.472446 4.335602 1.787983 0.000000 2.509542 9.898555 9.004433 9.453175 3.059252 5.158735 7.598769 6.562553 5.147278 5.177273 6.142622 4.377551 6.051990 7.599282 4.116083 3.350356 1.104276 7.527297 8.892568 5.665893 4.154856 5.104910 6.190328 5.145552 6.383434 6.903243 7.910358 8.322480 7.907927 6.861560 4.460447 4.949295 4.346782 4.328631 3.736401 3.149695 1.787870 1.786358 0.000000 C11H20F3NO3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.20330959999984 AuxInfo=1/0/N:13,14,15,16,17,9,11,10,12,18,19,2,3,4,8,6,7,5,1/E:(1,2)(3,4,5)(12,13,14)/CRV:9.3,10.3,16.1,17.1/rA:39SiFFFOO1O1NCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s8s9;s9;s5s6s10;s11;s11;s1;s1;s1;s7s8;s2s3s4s18;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4630272 0.1696647 0.1414738 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= 12561 NPrTT= 62586 LenC2= 10812 LenP2D= 33466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.01D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1298.72119833811 -1298.43855730211 0.282641036003 -1299.04863077615 -0.610073474047 -1298.71968676348 0.328944012670 -1299.34099945278 -0.621312689295 -1299.37019403020 -0.029194577421 -1299.37576893050 -0.005574900304 -1299.37823576106 -0.002466830561 -1299.37836126171 -0.000125500645 -1299.37838143478 -0.000020173068 -1299.37857180057 -0.000190365792 -1299.37857186519 -0.000000064621 -1299.37857229345 -0.000000428263 -1299.37857237985 -0.000000086399 -1299.37857249777 -0.000000117917 -1299.37857249957 -0.000000001805 -1299.37857250013 -0.000000000553 -1299.37857250015 -0.000000000023 -1299.37857250 18 1.293739219771e+03 -6.480041229422e+03 2.177253248092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296827. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.73D+02 4.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.22D+01 2.88D+00. 117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.89D-01 9.16D-02. 117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.04D-04 1.94D-03. 67 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.85D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.05D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 7.60D-16 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.187 -1.590 156.912 2.701 -5.075 141.646 260.302 3.424 253.501 17.801 -29.688 267.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3037.800S 2017-10-11T17:21:02.000+02:00 -65.49467 -24.31818 -24.31414 -24.31401 -18.80219 -18.77720 -18.76947 -14.05914 -10.16221 -10.04884 -10.04082 -9.97238 -9.91444 -9.91040 -9.89303 -9.89170 -9.89069 -9.87902 -9.87865 -5.11326 -3.52718 -3.52197 -3.52190 -1.20140 -1.12464 -1.12401 -1.01383 -0.98321 -0.93281 -0.88157 -0.74974 -0.71064 -0.67508 -0.66555 -0.63446 -0.63293 -0.61160 -0.61082 -0.58035 -0.55885 -0.54102 -0.52763 -0.52410 -0.50473 -0.46743 -0.45201 -0.42762 -0.42276 -0.40813 -0.40285 -0.40093 -0.39822 -0.39461 -0.39076 -0.38812 -0.38280 -0.37916 -0.37745 -0.37427 -0.37297 -0.36719 -0.36603 -0.36167 -0.35707 -0.35614 -0.35400 -0.34549 -0.32918 -0.32109 -0.31082 -0.30401 -0.29241 -0.28932 -0.28518 -0.28137 -0.27234 -0.24875 -0.24553 -0.23763 -0.07624 -0.06454 0.00660 0.01711 0.03476 0.03975 0.05870 0.06346 0.06725 0.08013 0.08436 0.09161 0.10269 0.10895 0.11078 0.11449 0.11666 0.12311 0.12915 0.13938 0.14567 0.15285 0.15886 0.16068 0.16579 0.16660 0.17312 0.17666 0.17880 0.18129 0.18752 0.18961 0.18974 0.20062 0.21249 0.22042 0.22531 0.23883 0.24159 0.24427 0.24590 0.25301 0.25440 0.26217 0.27213 0.27728 0.28418 0.29128 0.30873 0.31692 0.32364 0.32825 0.33363 0.33497 0.34351 0.34841 0.36290 0.36761 0.37249 0.37721 0.39191 0.39526 0.42841 0.44020 0.44899 0.45794 0.46526 0.47661 0.47958 0.48788 0.49623 0.50404 0.51739 0.52524 0.53368 0.58764 0.60957 0.61983 0.63466 0.66635 0.68324 0.69583 0.72251 0.73255 0.74524 0.75702 0.76295 0.79042 0.81287 0.82948 0.83739 0.84064 0.86225 0.87768 0.88636 0.90628 0.90959 0.91990 0.93748 0.95094 0.95424 0.96908 0.99244 0.99743 1.03037 1.03229 1.03992 1.04764 1.06851 1.07689 1.07936 1.08669 1.09653 1.10273 1.11232 1.12855 1.13749 1.14016 1.14683 1.17045 1.17791 1.19761 1.21451 1.23538 1.24456 1.26165 1.28947 1.31912 1.40672 1.47076 1.68735 1.70108 1.73173 1.78899 1.83369 2.13505 4.95262 4.95542 5.00334 5.57749 22.24839 22.39495 22.44560 22.53389 22.57141 22.58029 22.59020 22.61500 22.63729 22.65457 22.67297 31.46471 41.51354 41.53726 41.55085 52.89434 52.90882 53.03167 142.92394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Si F F F O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.375639 -0.142742 -0.172842 -0.140073 -0.539714 -0.268331 -0.226932 -0.369309 -0.419708 -0.143249 -0.009112 0.230040 -0.733181 -0.708171 -1.032496 -1.034225 -1.026479 0.162677 0.297153 0.210785 0.229605 0.284258 0.191743 0.209141 0.253169 0.215350 0.242923 0.213928 0.206165 0.363780 0.241174 0.277416 0.249693 0.278141 0.242158 0.245116 0.238349 0.256390 0.251773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Si F F F O O O N C C C C C C C C C C C 1.375639 -0.142742 -0.172842 -0.140073 -0.539714 -0.268331 -0.226932 -0.005529 0.020681 0.141009 0.182631 0.230040 -0.055522 -0.045155 -0.264214 -0.268811 -0.279966 0.162677 0.297153 0.00000 2.64861921e+00 7.61787666e-01 5.89574673e-01 1.83186662e+02 -1.58976966e+00 1.56911637e+02 2.70118278e+00 -5.07458553e+00 1.41646170e+02 -8.4689 -0.0010 -0.0006 0.0007 2.3623 7.6729 16.2705 21.7317 33.3088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0591 21.6811 33.2356 36.7960 39.3757 61.1759 78.0358 84.9963 106.9079 110.3889 119.7075 129.8382 134.5565 136.4584 151.4329 174.5434 190.6466 201.1476 232.4468 235.1204 243.7657 250.7619 255.3084 267.1633 280.5445 306.8414 347.5016 366.6029 374.5933 384.8163 432.8031 451.6750 520.4680 531.5408 590.6714 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