Gaussian 09 GINC-KIMIK2064 CBGUSER 000078061 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10459999999995 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,1,3,2,4/E:(2,3)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:8.3,9.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s5;s1s3s11;s2s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22068.inp" -scrdir="/scratch/" chk=000078061.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 000078061 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 29 14 30 13 14 6 7 11 12 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 25 26 14 27 28 1.3577 0.9809 1.358 0.9809 1.2218 1.2218 1.5458 1.5457 1.5403 1.5409 1.5286 1.0941 1.0998 1.5286 1.0982 1.0962 1.5246 1.0955 1.0963 1.5246 1.0963 1.096 1.0971 1.0958 1.4993 1.0952 1.0988 1.4992 1.0955 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 6 7 7 11 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 13 13 25 5 5 5 14 14 27 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 7 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 3 11 11 4 12 12 111.8857 111.889 109.8699 108.9635 110.5548 108.9488 110.5635 107.8868 113.4248 112.7597 108.1771 110.3215 107.0758 104.5028 113.4214 109.6862 111.1365 108.1298 107.2473 106.9633 111.6916 110.3254 109.2749 109.7176 109.232 106.4533 111.6917 109.3689 110.1495 109.3678 109.6722 106.4479 111.8846 109.3287 109.6748 109.3066 109.688 106.825 111.2365 113.3194 110.642 108.5671 108.4496 104.3049 111.2072 112.9075 111.9293 108.2394 108.2039 103.9903 123.7658 109.2765 126.9577 123.7617 109.2475 126.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 29 29 30 30 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 25 25 26 26 5 5 27 27 28 28 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 3 11 4 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 3 1 3 1 3 2 4 2 4 2 4 -0.1764 179.8486 -0.1858 179.8453 -51.6957 -178.0094 66.9293 -170.9888 62.6976 -52.3638 70.6068 -55.7068 -170.7682 51.6981 -69.3092 172.6216 171.0001 49.9929 -68.0764 -70.5993 168.3935 50.3242 179.9991 -57.3501 59.3877 60.1343 -177.2149 -60.4771 -59.9344 62.7164 179.4543 60.0125 -178.0879 -61.1483 -178.0922 -56.1926 60.747 -59.0462 62.8534 179.793 53.7864 -68.5269 174.7607 -178.6204 59.0663 -57.6461 -65.4713 172.2153 55.5029 -53.7941 -175.0027 68.3378 68.0851 -53.1235 -169.783 -176.884 61.9073 -54.7522 -54.138 67.0919 -176.0892 68.5231 -170.2469 -53.428 -175.1372 -53.9073 62.9116 54.1424 -67.1004 176.086 175.3516 54.1089 -62.7048 -68.2633 170.494 53.6803 -90.4331 89.5929 144.2184 -35.7556 31.4609 -148.5131 -90.4742 89.5582 144.9515 -35.0162 32.8448 -147.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6447 LenP2D= 22191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.53D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00090 0.00530 0.00609 0.00709 0.00754 0.00870 0.01870 0.02207 0.02249 0.02261 0.03720 0.03837 0.03868 0.03954 0.04060 0.04189 0.04388 0.04771 0.04812 0.04854 0.05008 0.05065 0.05382 0.05435 0.05730 0.05812 0.06399 0.07502 0.08100 0.08130 0.08240 0.08356 0.08502 0.08579 0.09242 0.09426 0.10004 0.12087 0.12249 0.13511 0.13637 0.13758 0.15295 0.15997 0.16234 0.16857 0.20994 0.23030 0.24027 0.24963 0.25369 0.26528 0.27031 0.27645 0.28191 0.28615 0.29301 0.29456 0.29824 0.30129 0.31443 0.33453 0.33634 0.33784 0.33915 0.33985 0.34044 0.34089 0.34106 0.34124 0.34176 0.34216 0.34225 0.34377 0.34560 0.35014 0.39926 0.44807 0.51176 0.51234 0.53460 0.88510 0.94624 RFO step: Lambda=-1.57626633D-07. 1 2 0.00096747 0.00000072 0.00000053 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.65271 1.88293 2.65426 1.88300 2.37082 2.37052 2.95215 2.95434 2.94413 2.94801 2.92321 2.09096 2.09856 2.92591 2.09902 2.09101 2.92422 2.09540 2.09234 2.92157 2.09233 2.09518 2.09794 2.09211 2.86163 2.09527 2.08925 2.85973 2.09590 2.08284 1.90118 1.90122 1.89610 1.87076 1.94526 1.91287 1.89787 1.94036 1.98027 1.91488 1.88436 1.93188 1.88851 1.85915 1.98750 1.87871 1.91501 1.89131 1.92118 1.86555 1.94029 1.92570 1.90691 1.91277 1.92261 1.85364 1.94912 1.90419 1.92437 1.92239 1.91025 1.85102 1.94040 1.90097 1.92659 1.90449 1.92511 1.86443 2.03407 1.90339 1.91838 1.86755 1.87468 1.85746 2.02979 1.89097 1.94086 1.86608 1.87376 1.85328 2.10750 1.93119 2.24430 2.10719 1.93187 2.24387 0.02874 -3.09345 0.03240 -3.08706 -0.93343 -3.10421 1.15951 -2.99905 1.11336 -0.90611 1.15734 -1.01344 -3.03291 0.91484 -1.18223 3.07695 2.95365 0.85658 -1.16742 -1.20521 2.98090 0.95690 3.08223 -1.08521 0.94488 1.02753 -3.13991 -1.10982 -1.07109 1.04466 3.07474 0.99173 3.09290 -1.15985 3.08145 -1.10056 0.92987 -1.09427 1.00691 3.03734 0.98015 -1.14577 3.10572 -3.14149 1.01577 -1.01592 -1.11043 3.04684 1.01514 -0.94409 -3.07330 1.18370 1.14587 -0.98334 -3.00952 -3.10286 1.05111 -0.97507 -0.95942 1.13970 -3.10171 1.17402 -3.01006 -0.96828 -3.07582 -0.97671 1.06507 0.94213 -1.15490 3.08528 3.06084 0.96381 -1.07920 -1.19377 2.99238 0.94938 -2.80912 0.35381 1.33948 -1.78078 -0.64913 2.51380 -2.76074 0.40518 1.40799 -1.70927 -0.57469 2.59123 -0.00003 0.00001 -0.00003 0.00001 0.00016 0.00017 0.00002 0.00006 0.00000 -0.00008 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00006 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00011 0.00011 -0.00003 0.00005 -0.00006 -0.00008 0.00002 0.00004 0.00002 0.00005 0.00003 0.00000 0.00003 0.00002 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00000 0.00010 -0.00001 -0.00002 0.00010 -0.00001 -0.00002 -0.00003 -0.00007 0.00003 -0.00010 0.00021 -0.00007 0.00001 -0.00012 -0.00009 0.00006 0.00000 0.00011 0.00007 -0.00005 0.00001 -0.00005 0.00004 0.00007 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0.00064 0.00087 0.00098 0.00122 0.00090 0.00113 -0.00009 0.00000 -0.00009 0.00000 0.00008 0.00010 0.00012 0.00014 -0.00004 -0.00010 -0.00003 0.00002 -0.00004 -0.00009 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00004 0.00004 -0.00009 0.00006 0.00003 0.00004 -0.00004 0.00001 -0.00005 -0.00014 0.00008 0.00016 -0.00006 -0.00005 -0.00007 -0.00005 0.00002 0.00010 0.00006 0.00006 -0.00008 -0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00013 0.00002 0.00004 0.00002 0.00006 0.00003 0.00003 0.00002 0.00003 -0.00005 -0.00006 -0.00004 0.00001 0.00001 0.00006 -0.00003 -0.00001 0.00005 0.00014 -0.00001 0.00005 0.00000 -0.00026 -0.00013 0.00007 0.00007 0.00014 0.00002 -0.00016 -0.00007 0.00011 -0.00004 -0.00001 0.00019 -0.00018 -0.00037 -0.00039 -0.00016 -0.00032 0.00009 0.00016 0.00015 0.00002 0.00009 0.00008 0.00022 0.00028 0.00028 -0.00020 -0.00025 -0.00016 -0.00021 -0.00025 -0.00017 -0.00013 -0.00018 -0.00009 0.00000 0.00021 -0.00002 -0.00003 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0.00001 0.00000 0.00005 -0.00008 -0.00006 -0.00003 -0.00002 0.00001 0.00006 -0.00002 0.00000 0.00025 0.00004 0.00007 -0.00020 0.00006 -0.00027 -0.00007 -0.00012 0.00010 -0.00004 0.00022 -0.00009 -0.00010 0.00014 -0.00004 -0.00002 0.00030 -0.00028 -0.00018 -0.00035 -0.00004 0.00001 -0.00030 -0.00007 -0.00014 -0.00060 -0.00037 -0.00044 -0.00037 -0.00014 -0.00021 0.00002 -0.00005 0.00008 0.00012 0.00005 0.00018 0.00029 0.00022 0.00035 0.00098 0.00092 0.00067 0.00091 0.00086 0.00060 0.00064 0.00058 0.00033 0.00015 -0.00005 -0.00017 -0.00001 -0.00021 -0.00034 0.00037 0.00017 0.00005 0.00044 0.00048 0.00042 0.00011 0.00015 0.00009 0.00039 0.00043 0.00037 0.00019 0.00008 0.00014 0.00017 0.00006 0.00012 0.00023 0.00012 0.00018 -0.00023 -0.00018 -0.00019 -0.00038 -0.00033 -0.00034 -0.00021 -0.00016 -0.00017 -0.00009 -0.00009 -0.00012 0.00000 0.00000 -0.00003 -0.00008 -0.00008 -0.00011 -0.00120 -0.00138 -0.00126 -0.00145 -0.00088 -0.00107 0.00184 0.00190 0.00208 0.00214 0.00211 0.00216 2.65261 1.88295 2.65418 1.88302 2.37101 2.37073 2.95224 2.95453 2.94403 2.94784 2.92320 2.09103 2.09854 2.92587 2.09904 2.09099 2.92425 2.09539 2.09238 2.92159 2.09237 2.09523 2.09796 2.09213 2.86161 2.09541 2.08928 2.85962 2.09605 2.08285 1.90119 1.90114 1.89603 1.87074 1.94502 1.91316 1.89797 1.94030 1.98009 1.91472 1.88438 1.93189 1.88872 1.85928 1.98752 1.87864 1.91492 1.89140 1.92128 1.86552 1.94024 1.92558 1.90692 1.91283 1.92262 1.85374 1.94917 1.90421 1.92438 1.92244 1.91018 1.85096 1.94037 1.90095 1.92660 1.90455 1.92509 1.86443 2.03431 1.90343 1.91845 1.86735 1.87474 1.85719 2.02972 1.89084 1.94097 1.86604 1.87397 1.85319 2.10740 1.93133 2.24427 2.10717 1.93217 2.24359 0.02856 -3.09381 0.03236 -3.08705 -0.93374 -3.10428 1.15936 -2.99965 1.11299 -0.90655 1.15697 -1.01358 -3.03312 0.91486 -1.18228 3.07703 2.95377 0.85663 -1.16724 -1.20493 2.98112 0.95725 3.08321 -1.08429 0.94554 1.02845 -3.13905 -1.10922 -1.07044 1.04524 3.07507 0.99188 3.09285 -1.16002 3.08144 -1.10078 0.92953 -1.09389 1.00708 3.03739 0.98059 -1.14529 3.10614 -3.14138 1.01593 -1.01583 -1.11004 3.04727 1.01551 -0.94390 -3.07322 1.18384 1.14605 -0.98328 -3.00941 -3.10263 1.05123 -0.97490 -0.95964 1.13952 -3.10190 1.17364 -3.01039 -0.96862 -3.07603 -0.97687 1.06490 0.94204 -1.15499 3.08516 3.06084 0.96381 -1.07922 -1.19386 2.99230 0.94927 -2.81031 0.35242 1.33822 -1.78223 -0.65001 2.51272 -2.75889 0.40708 1.41008 -1.70714 -0.57258 2.59339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000024 0.004018 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.985089e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 29 14 30 13 14 6 7 11 12 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 25 26 14 27 28 1.4038 0.9964 1.4046 0.9964 1.2546 1.2544 1.5622 1.5634 1.558 1.56 1.5469 1.1065 1.1105 1.5483 1.1108 1.1065 1.5474 1.1088 1.1072 1.546 1.1072 1.1087 1.1102 1.1071 1.5143 1.1088 1.1056 1.5133 1.1091 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 14 6 6 6 7 7 11 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 13 13 25 5 5 5 14 14 27 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 7 11 12 11 12 12 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 3 11 11 4 12 12 108.9295 108.9317 108.6384 107.1867 111.4552 109.5993 108.7402 111.1742 113.4609 109.7148 107.9661 110.6886 108.2039 106.5217 113.8756 107.6421 109.7222 108.3643 110.0756 106.8884 111.1706 110.3347 109.2581 109.5938 110.1573 106.2056 111.6762 109.1021 110.2585 110.1446 109.4493 106.0556 111.1766 108.9174 110.3854 109.1192 110.3008 106.8241 116.5434 109.0562 109.9149 107.0028 107.4112 106.4244 116.2986 108.3445 111.2033 106.9187 107.3583 106.1852 120.7506 110.6491 128.5892 120.733 110.6883 128.5643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 29 29 30 30 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 25 25 26 26 5 5 27 27 28 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 3 11 4 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 1 3 1 3 1 3 2 4 2 4 2 1.6468 -177.2417 1.8565 -176.8756 -53.4818 -177.8583 66.4348 -171.8329 63.7907 -51.9163 66.3106 -58.0659 -173.7728 52.4166 -67.7367 176.2964 169.2318 49.0786 -66.8883 -69.0537 170.7931 54.8261 176.5989 -62.1779 54.1376 58.8733 -179.9035 -63.588 -61.3688 59.8544 176.1699 56.8218 177.2102 -66.4545 176.5539 -63.0576 53.2777 -62.6969 57.6916 174.0269 56.1585 -65.6478 177.9447 -179.9941 58.1996 -58.2079 -63.6228 174.5709 58.1633 -54.0923 -176.0872 67.8211 65.6536 -56.3413 -172.433 -177.781 60.2241 -55.8676 -54.9705 65.2997 -177.7151 67.2662 -172.4636 -55.4785 -176.2315 -55.9613 61.0239 53.9802 -66.1706 176.7736 175.3731 55.2223 -61.8335 -68.3982 171.451 54.3952 -160.9506 20.2716 76.7467 -102.0312 -37.1923 144.0299 -158.1785 23.2154 80.6719 -97.9342 -32.9272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,1,3,2,4/E:(2,3)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:8.3,9.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s5;s1s3s11;s2s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.872475 0.000000 2.276064 4.764168 0.000000 4.761070 2.276160 3.029411 0.000000 3.163710 3.163708 3.284663 3.284517 0.000000 4.467745 3.001914 4.650533 3.892127 1.545750 0.000000 2.962120 4.495533 3.869162 4.654041 1.545714 2.530364 0.000000 5.555432 3.424133 5.818561 4.909429 2.569959 1.528614 2.954475 0.000000 4.437888 4.785782 5.216255 5.531948 2.569896 2.954423 1.528635 2.526149 0.000000 5.419495 4.686338 6.143575 5.898731 2.995031 2.526613 2.526626 1.524584 1.524576 0.000000 2.331435 3.873929 2.437977 3.126996 1.540286 2.511820 2.511562 3.894726 3.894546 4.348966 0.000000 3.886970 2.331051 3.136845 2.438119 1.540909 2.536987 2.537091 3.156778 3.156780 3.746864 2.490949 0.000000 1.357750 4.719484 1.221840 3.417117 2.508687 3.855104 2.956239 5.070214 4.426579 5.282078 1.499337 2.930270 0.000000 4.721052 1.357967 3.420723 1.221778 2.508630 2.986916 3.871394 3.793261 4.521520 4.798468 2.920489 1.499171 3.495176 0.000000 5.040461 2.416133 4.824133 3.434750 2.212430 1.094071 3.504913 2.166857 3.970395 3.475139 2.808961 2.785590 4.201913 2.641638 0.000000 4.451809 4.004298 5.042390 4.664119 2.158627 1.099834 2.800546 2.129233 3.340074 2.776346 2.657824 3.471908 4.070470 3.920316 1.734734 0.000000 2.833688 5.281638 4.284154 5.346715 2.176895 2.842342 1.098176 3.383612 2.141833 2.813552 2.662866 3.479863 3.178381 4.667357 3.846551 2.668939 0.000000 2.524609 4.964458 3.429444 4.763057 2.193806 3.491372 1.096175 3.937252 2.128844 3.450660 2.831013 2.721164 2.683545 4.128503 4.363231 3.821884 1.763527 0.000000 5.990165 2.859976 5.903030 4.635975 2.892953 2.168007 3.401806 1.095538 2.839082 2.156753 4.313992 2.905176 5.352053 3.435996 2.502883 3.046845 4.086143 4.205851 0.000000 6.432617 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85940 0.95355 0.86634 1.20624 1.04892 1.22122 0.42079 0.23584 0.44732 1.13231 0.85940 0.95299 0.86626 1.19909 1.04237 1.23518 0.40237 0.23243 0.47236 1.13249 0.85917 0.97624 0.83957 1.07461 1.25785 1.06480 0.27095 0.39280 0.31981 1.13249 0.85917 0.97649 0.83948 1.08043 1.26935 1.04721 0.21046 0.41355 0.35633 1.17436 0.81396 0.72746 0.50021 0.85852 0.86448 0.85737 -0.06292 -0.06420 -0.11564 1.17425 0.81412 0.72132 0.65156 0.86971 0.92570 0.88631 0.08095 0.19479 0.16208 1.17425 0.81412 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3.9277 -6.7781 -31.5729 0.6781 22.8415 31.6298 -4.7427 9.7958 -3.7520 1.7298 5.1189 -1946.5580 -1024.7799 -350.6565 90.0902 -17.7078 69.9638 53.7298 4.1618 -14.9331 -491.7043 -362.6264 -265.0149 7.4179 27.5257 0.8101 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 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,1,3,2,4/E:(2,3)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:8.3,9.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s5;s1s3s11;s2s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.246782 0.000000 2.312019 4.813485 0.000000 4.773311 2.312411 4.196450 0.000000 3.801195 3.793192 3.049315 3.052152 0.000000 4.879471 4.205155 4.557679 3.287631 1.562209 0.000000 4.202476 4.902328 3.269862 4.568123 1.563371 2.538842 0.000000 6.262229 4.490699 5.603202 4.282944 2.599533 1.546896 2.979325 0.000000 5.749747 5.175778 4.622926 5.349317 2.607860 2.978549 1.548326 2.552097 0.000000 6.490658 5.477960 5.716651 5.467754 3.045160 2.552722 2.560436 1.547430 1.546028 0.000000 2.400602 4.514927 2.497413 3.075819 1.557967 2.511197 2.550576 3.920650 3.949698 4.399944 0.000000 4.501630 2.400991 3.067878 2.496094 1.560022 2.580117 2.538685 3.165649 3.151894 3.763653 2.572299 0.000000 1.403752 5.017576 1.254583 3.848451 2.613229 3.920341 3.090979 5.189723 4.598569 5.431275 1.514308 3.145231 0.000000 4.998736 1.404575 3.861724 1.254427 2.610679 3.105846 3.938303 3.793605 4.523178 4.815156 3.153595 1.513304 3.811387 0.000000 5.097655 3.847996 4.907880 2.595587 2.197964 1.106491 3.506168 2.196954 3.997666 3.517729 2.769635 2.805996 4.215520 2.745131 0.000000 4.777362 5.269262 4.913255 4.077542 2.178065 1.110509 2.800043 2.167815 3.358723 2.803224 2.642981 3.521475 4.076147 4.087223 1.776631 0.000000 4.041131 5.852203 3.694718 5.183892 2.174965 2.807300 1.110751 3.384554 2.171349 2.832700 2.666155 3.486535 3.242071 4.761820 3.812113 2.610387 0.000000 3.949443 5.054739 2.612550 4.896306 2.199100 3.505394 1.106514 3.986048 2.190402 3.517699 2.843849 2.727320 2.806732 4.185836 4.358831 3.814556 1.781080 0.000000 6.683923 3.726411 5.708654 4.032083 2.903397 2.194200 3.411760 1.108836 2.853931 2.185148 4.332185 2.879127 5.484087 3.341893 2.532822 3.093905 4.084253 4.243752 0.000000 7.025781 5.193798 6.590097 4.845658 3.544223 2.179137 3.979509 1.107221 3.512341 2.191190 4.683738 4.156779 6.061833 4.544309 2.515512 2.478958 4.202271 5.029770 1.772211 0.000000 6.222505 6.189195 5.124062 6.400584 3.548504 3.969803 2.178364 3.512051 1.107214 2.189787 4.715928 4.137929 5.174687 5.567334 5.031177 4.159721 2.468546 2.518154 3.868315 4.353150 0.000000 6.192316 4.590913 4.701884 5.231600 2.929540 3.433444 2.194399 2.861114 1.108722 2.181965 4.378056 2.883593 4.909675 4.216134 4.288307 4.080702 3.094417 2.508875 2.717853 3.869431 1.770372 0.000000 6.471624 6.364774 6.050671 6.026950 3.448300 2.828226 2.847639 2.177374 2.178770 1.110179 4.533421 4.498997 5.598581 5.541949 3.829013 2.622998 2.668877 3.851553 3.092601 2.490047 2.487056 3.091142 0.000000 7.564566 5.962222 6.649102 6.259859 4.051649 3.515390 3.520188 2.194014 2.191697 1.107095 5.470058 4.526928 6.464462 5.517815 4.364640 3.815669 3.842977 4.357873 2.500422 2.543552 2.546070 2.488763 1.780346 0.000000 2.767055 4.195305 3.064193 2.314392 2.187377 2.745481 3.511334 4.232081 4.773218 5.032807 1.108768 2.801930 2.122368 2.802622 2.539664 2.978646 3.700085 3.840766 4.529954 4.862596 5.645101 5.088021 5.223620 6.065987 0.000000 2.471213 5.515371 3.263975 3.943271 2.196132 2.689205 2.816767 4.110261 4.191306 4.458058 1.105582 3.529069 2.125409 4.138092 3.053410 2.341907 2.476419 3.263752 4.761918 4.720840 4.829287 4.851707 4.315852 5.564066 1.773382 0.000000 4.147566 2.800015 2.280437 3.038028 2.180111 3.526015 2.775326 4.166658 3.571895 4.516894 2.773796 1.109103 2.761862 2.120633 3.801382 4.335584 3.725316 2.502706 3.903496 5.200614 4.379820 3.237017 5.210798 5.272539 3.113777 3.801534 0.000000 5.501825 2.445535 3.911437 3.273195 2.211845 2.894390 2.735812 2.899720 2.765013 3.353644 3.534607 1.102189 4.122651 2.121358 3.241748 3.907670 3.790851 2.975188 2.340689 3.914746 3.747838 2.179345 4.281118 3.895272 3.835737 4.379209 1.768169 0.000000 0.996402 6.718030 2.372520 5.421581 4.550992 5.757616 4.810978 7.084246 6.338557 7.230324 3.267486 5.062796 1.967442 5.575755 5.993947 5.713538 4.707246 4.350565 7.440991 7.904559 6.727632 6.705136 7.250530 8.276158 3.624370 3.433105 4.512999 6.035050 0.000000 6.712792 0.996439 5.463424 2.373028 4.544242 4.812256 5.778146 5.169056 6.105116 6.294924 5.078177 3.267454 5.594079 1.968217 4.253194 5.837161 6.672370 5.957260 4.415783 5.740663 7.140832 5.558401 7.145456 6.775001 4.561797 6.057431 3.646425 3.414398 7.180556 0.000000 0.7385769 0.5690199 0.4018993 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6786 NPrTT= 34272 LenC2= 6404 LenP2D= 21864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.75D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.288178679760 -690.422568218798 -0.134389539038 -690.503710389450 -0.081142170651 -689.778001547166 0.725708842283 -690.641049987184 -0.863048440018 -690.691951166792 -0.050901179607 -690.705652064214 -0.013700897422 -690.705869422725 -0.000217358511 -690.705879404253 -0.000009981528 -690.705961722811 -0.000082318558 -690.705961226631 0.000000496180 -690.705962059226 -0.000000832595 -690.705962122137 -0.000000062910 -690.705962130807 -0.000000008670 -690.705962131138 -0.000000000331 -690.705962131274 -0.000000000137 -690.705962131313 -0.000000000038 -690.705962131 17 6.884321888431e+02 -3.612444981408e+03 1.235102342250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18864316e+00 4.26556013e-01 -1.88138308e-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 8 8 8 8 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 -0.006261893 0.035552339 -0.005047425 -0.029120192 -0.022222678 -0.001776620 0.032383492 -0.014160543 0.024906250 0.038808904 -0.013530783 -0.011779895 -0.000311485 0.000149855 -0.002991751 -0.004197542 0.007479554 -0.007293743 -0.005641273 0.000303584 0.006187988 -0.001336795 -0.004471481 -0.000167496 -0.002301342 0.000203805 0.000599968 -0.005297666 0.000379218 0.001461105 0.003932402 0.002514230 -0.016005522 -0.003545804 -0.002797860 0.016545967 -0.017428062 -0.011085688 -0.024599574 -0.011751223 0.023053554 0.019157639 0.004346044 -0.006342013 0.000983927 0.000547221 0.007071456 -0.004942236 0.002183510 0.003028634 -0.005473671 0.006959789 0.002160498 0.001219192 0.000856274 -0.005819513 0.004939506 -0.003998224 -0.003863533 -0.004883797 -0.001259822 0.006410091 0.003319560 0.000301486 -0.004725256 0.006721153 -0.001399674 0.005489510 -0.006018851 -0.007293876 -0.000560574 0.002661623 0.001076682 -0.008411554 0.003654691 -0.005096399 0.005269225 0.000335014 0.007055704 0.005499175 -0.002294245 -0.007242250 -0.000751171 -0.002166470 0.009452681 0.005078384 0.007822323 0.005579333 -0.010900465 -0.005074609 0.038808904 0.010804805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.730066958562 -690.730204490913 -0.000137532350 -690.730204538087 -0.000000047175 -690.730204476962 0.000000061126 -690.730664526467 -0.000460049505 -690.730665257477 -0.000000731010 -690.730665016857 0.000000240620 -690.730665369743 -0.000000352885 -690.730665396012 -0.000000026269 -690.730665396920 -0.000000000908 -690.730665397166 -0.000000000246 -690.730665397143 0.000000000022 -690.730665397161 -0.000000000017 -690.730665397 13 6.874226088171e+02 -3.549796999862e+03 1.204342451696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.811567 -18.811522 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85935 0.95505 0.89372 1.07279 1.17566 1.19231 0.29856 0.41775 0.41790 1.13239 0.85934 0.95532 0.89289 1.23859 1.00252 1.19906 0.48492 0.22044 0.43086 1.13253 0.85917 0.97427 0.85973 1.21237 1.11756 1.04926 0.42680 0.40719 0.21596 1.13253 0.85917 0.97442 0.85834 1.03416 1.29018 1.05489 0.34258 0.44905 0.25765 1.17440 0.81402 0.72110 0.52245 0.85013 0.85186 0.85490 -0.04485 -0.05571 -0.10819 1.17429 0.81415 0.71875 0.67181 0.86446 0.91869 0.87626 0.07585 0.20543 0.15196 1.17429 0.81416 0.71893 0.67597 0.88084 0.87087 0.90628 0.10584 0.14890 0.18259 1.17429 0.81423 0.72056 0.63884 0.86987 0.88367 0.90307 0.10011 0.15084 0.15997 1.17429 0.81424 0.72117 0.63584 0.85805 0.91365 0.88440 0.07346 0.19906 0.15563 1.17431 0.81427 0.72319 0.62245 0.89133 0.87965 0.88088 0.15039 0.12717 0.12266 1.17422 0.81407 0.72124 0.69993 0.86595 0.93581 0.89607 0.10574 0.21335 0.15827 1.17420 0.81408 0.71978 0.70355 0.93635 0.85721 0.90963 0.23591 0.08596 0.16743 1.17473 0.81386 0.81109 0.25759 0.82158 0.73516 0.84839 0.12440 0.15335 0.08168 1.17473 0.81387 0.81196 0.25438 0.74200 0.85874 0.80433 0.16800 0.10608 0.08759 0.51379 0.25318 0.51346 0.30012 0.51319 0.29190 0.51362 0.25038 0.51520 0.27867 0.51444 0.28524 0.51439 0.28297 0.51556 0.28048 0.51331 0.29903 0.51527 0.27905 0.49773 0.19491 0.50698 0.24331 0.49737 0.19277 0.50945 0.23156 0.47310 0.15118 0.47316 0.15141 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 O O O O 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 -0.415447 -0.416324 -0.254830 -0.252972 0.419888 -0.471652 -0.478674 -0.415449 -0.429792 -0.386297 -0.584646 -0.604108 0.178166 0.178326 0.233031 0.186424 0.194906 0.235996 0.206123 0.200321 0.202644 0.203959 0.187658 0.205680 0.307353 0.249715 0.309863 0.258992 0.375719 0.375427 0.00000 -4.42122061e-01 1.67309345e-01 -4.99882705e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1238 0.4253 -0.1271 1.2082 -80.2726 -76.9361 -90.7719 1.6174 1.0139 -2.2251 2.3876 5.7241 -8.1117 1.6174 1.0139 -2.2251 62.5861 -43.9126 -0.8831 31.8637 15.8670 2.5763 -4.4798 -0.6178 8.8582 -5.4648 -1760.7670 -1083.0689 -520.7261 74.4761 26.3380 -55.7195 4.5394 31.7854 29.8271 -471.9115 -439.5444 -352.1384 2.4967 41.7691 -30.8412 0 -690.7306654 4.691E-9 5.271E-5 1.775146,4.2557152,-6.0308612,1.2024923,0.7537836,-1.6542833 C01 [X(C10H16O4)] -0.4421221 0.1673093 -0.0499883 @ -0.000010400 -0.000037259 0.000021019 -0.000001035 0.000016915 -0.000016682 0.000042302 -0.000021844 0.000141771 0.000070371 0.000005380 -0.000154242 0.000080970 -0.000023415 0.000037523 -0.000059698 0.000002796 -0.000047624 -0.000077228 0.000035043 0.000052533 -0.000000966 -0.000009359 0.000041364 0.000031818 0.000019495 -0.000034236 0.000002882 0.000005806 0.000010407 -0.000045177 -0.000014680 0.000101531 -0.000033636 0.000001360 -0.000167290 0.000008861 0.000023415 -0.000231898 -0.000091902 -0.000007658 0.000224927 0.000009600 -0.000015115 0.000013141 0.000008181 0.000004987 0.000011348 0.000013130 0.000006124 -0.000011427 0.000009209 -0.000002153 -0.000018851 0.000014534 0.000007987 0.000015311 -0.000010890 0.000003571 -0.000002581 0.000005148 0.000015921 0.000015302 0.000002247 -0.000007728 0.000018702 -0.000001835 0.000010020 -0.000004260 -0.000006137 0.000010396 0.000012539 0.000015246 -0.000032150 -0.000052315 0.000009503 -0.000018866 -0.000029811 0.000020538 0.000017755 0.000036387 -0.000010262 0.000007233 0.000031809 0.000012409 0.000001365 -0.000009836 -0.000007783 -0.000005342 -0.000004561 184.10459999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,1,3,2,4/E:(2,3)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:8.3,9.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s5;s1s3s11;s2s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000078061 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,1,3,2,4/E:(2,3)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:8.3,9.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s5;s1s3s11;s2s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23009.inp" -scrdir="/scratch/" chk=000078061-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 000078061 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000717 0.000141 0.069271 0.016541 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.358434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.3012942929 172 400 172 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,1,3,2,4/E:(2,3)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:8.3,9.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s5;s1s3s11;s2s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.246782 0.000000 2.312019 4.813485 0.000000 4.773311 2.312412 4.196450 0.000000 3.801195 3.793192 3.049316 3.052153 0.000000 4.879471 4.205155 4.557679 3.287631 1.562209 0.000000 4.202476 4.902327 3.269861 4.568123 1.563370 2.538843 0.000000 6.262228 4.490699 5.603201 4.282944 2.599532 1.546896 2.979325 0.000000 5.749747 5.175777 4.622926 5.349317 2.607859 2.978549 1.548325 2.552097 0.000000 6.490658 5.477959 5.716651 5.467754 3.045160 2.552722 2.560436 1.547430 1.546028 0.000000 2.400602 4.514927 2.497413 3.075819 1.557967 2.511197 2.550576 3.920650 3.949697 4.399944 0.000000 4.501630 2.400991 3.067878 2.496094 1.560022 2.580117 2.538685 3.165649 3.151894 3.763653 2.572298 0.000000 1.403753 5.017576 1.254583 3.848450 2.613229 3.920341 3.090978 5.189723 4.598568 5.431275 1.514307 3.145231 0.000000 4.998736 1.404574 3.861723 1.254427 2.610679 3.105846 3.938303 3.793605 4.523177 4.815156 3.153594 1.513303 3.811387 0.000000 5.097655 3.847996 4.907880 2.595586 2.197963 1.106490 3.506168 2.196954 3.997665 3.517729 2.769635 2.805995 4.215520 2.745131 0.000000 4.777362 5.269261 4.913255 4.077541 2.178064 1.110508 2.800043 2.167815 3.358723 2.803224 2.642981 3.521474 4.076147 4.087223 1.776631 0.000000 4.041132 5.852203 3.694718 5.183892 2.174965 2.807300 1.110752 3.384553 2.171348 2.832700 2.666156 3.486536 3.242071 4.761820 3.812113 2.610387 0.000000 3.949444 5.054738 2.612551 4.896306 2.199100 3.505394 1.106514 3.986048 2.190401 3.517699 2.843850 2.727320 2.806732 4.185835 4.358832 3.814556 1.781081 0.000000 6.683923 3.726410 5.708654 4.032083 2.903397 2.194200 3.411760 1.108836 2.853931 2.185149 4.332185 2.879127 5.484087 3.341892 2.532822 3.093905 4.084253 4.243752 0.000000 7.025781 5.193797 6.590097 4.845658 3.544222 2.179137 3.979509 1.107221 3.512341 2.191190 4.683738 4.156779 6.061832 4.544309 2.515512 2.478958 4.202271 5.029771 1.772211 0.000000 6.222505 6.189195 5.124062 6.400584 3.548504 3.969803 2.178364 3.512051 1.107214 2.189786 4.715928 4.137929 5.174686 5.567333 5.031177 4.159721 2.468546 2.518154 3.868315 4.353150 0.000000 6.192316 4.590912 4.701884 5.231600 2.929539 3.433444 2.194399 2.861114 1.108722 2.181965 4.378056 2.883593 4.909674 4.216133 4.288307 4.080702 3.094417 2.508875 2.717853 3.869430 1.770372 0.000000 6.471625 6.364773 6.050671 6.026950 3.448300 2.828226 2.847639 2.177374 2.178770 1.110179 4.533422 4.498997 5.598580 5.541949 3.829013 2.622999 2.668877 3.851553 3.092600 2.490048 2.487055 3.091142 0.000000 7.564566 5.962221 6.649101 6.259859 4.051648 3.515390 3.520188 2.194014 2.191697 1.107095 5.470058 4.526928 6.464461 5.517815 4.364640 3.815670 3.842977 4.357873 2.500421 2.543552 2.546069 2.488763 1.780346 0.000000 2.767055 4.195305 3.064193 2.314392 2.187378 2.745480 3.511334 4.232081 4.773218 5.032807 1.108768 2.801930 2.122368 2.802623 2.539664 2.978646 3.700085 3.840766 4.529954 4.862596 5.645101 5.088020 5.223621 6.065987 0.000000 2.471213 5.515371 3.263975 3.943271 2.196132 2.689204 2.816767 4.110261 4.191305 4.458057 1.105582 3.529069 2.125409 4.138092 3.053410 2.341907 2.476420 3.263752 4.761918 4.720840 4.829287 4.851706 4.315852 5.564066 1.773382 0.000000 4.147566 2.800014 2.280437 3.038028 2.180111 3.526015 2.775325 4.166657 3.571894 4.516894 2.773795 1.109103 2.761861 2.120632 3.801381 4.335583 3.725316 2.502706 3.903495 5.200613 4.379820 3.237016 5.210797 5.272538 3.113777 3.801533 0.000000 5.501824 2.445534 3.911436 3.273195 2.211845 2.894390 2.735811 2.899720 2.765013 3.353644 3.534607 1.102189 4.122650 2.121357 3.241748 3.907670 3.790851 2.975188 2.340689 3.914745 3.747838 2.179345 4.281117 3.895271 3.835737 4.379209 1.768169 0.000000 0.996401 6.718030 2.372520 5.421581 4.550992 5.757616 4.810977 7.084246 6.338556 7.230324 3.267485 5.062797 1.967442 5.575754 5.993946 5.713537 4.707246 4.350565 7.440990 7.904559 6.727633 6.705136 7.250530 8.276158 3.624369 3.433104 4.513000 6.035050 0.000000 6.712792 0.996440 5.463424 2.373028 4.544243 4.812257 5.778146 5.169057 6.105116 6.294925 5.078177 3.267454 5.594079 1.968218 4.253194 5.837161 6.672371 5.957260 4.415784 5.740663 7.140832 5.558401 7.145456 6.775001 4.561798 6.057431 3.646425 3.414398 7.180557 0.000000 C10H16O4 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 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,13,14,5,1,3,2,4/E:(2,3)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:8.3,9.3,12.1,14.1/rA:30OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s5;s1s3s11;s2s4s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7385770 0.5690199 0.4018994 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= 6786 NPrTT= 34272 LenC2= 6404 LenP2D= 21864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.75D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.331107330524 -690.459397529120 -0.128290198595 -690.554948030524 -0.095550501404 -689.709116067774 0.845831962750 -690.648989910071 -0.939873842296 -690.722151246313 -0.073161336242 -690.729992746424 -0.007841500111 -690.730337002243 -0.000344255818 -690.730351395103 -0.000014392860 -690.730589904114 -0.000238509011 -690.730588091723 0.000001812391 -690.730590593203 -0.000002501480 -690.730590591143 0.000000002060 -690.730590620845 -0.000000029702 -690.730590621451 -0.000000000606 -690.730590621506 -0.000000000055 -690.730590621519 -0.000000000013 -690.730590621516 0.000000000002 -690.730590622 18 6.874229795757e+02 -3.549797502166e+03 1.204342637676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282449. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.40D+02 4.29D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 4.79D+01 1.05D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 2.12D-01 4.47D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 1.03D-04 9.60D-04. 46 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 7.47D-09 6.25D-06. 4 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 7.99D-13 8.86D-08. 2 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 3.11D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.088 -3.674 115.322 3.475 -1.067 106.408 179.435 -11.529 180.605 18.890 -11.904 218.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.500S 2017-06-13T15:06:22.000+02:00 -18.81156 -18.81152 -18.77047 -18.77008 -10.04147 -10.04110 -9.92723 -9.91115 -9.90998 -9.89209 -9.89189 -9.89171 -9.89160 -9.89051 -1.01880 -1.01820 -0.93749 -0.93701 -0.77405 -0.71567 -0.68567 -0.66943 -0.64246 -0.57045 -0.55674 -0.54746 -0.51698 -0.47661 -0.44805 -0.44308 -0.42800 -0.42257 -0.42132 -0.41513 -0.40279 -0.39046 -0.38056 -0.37400 -0.35474 -0.34756 -0.33662 -0.33101 -0.32895 -0.31819 -0.31553 -0.30030 -0.29712 -0.27927 -0.27770 -0.27164 -0.26508 -0.26103 -0.23745 -0.22847 -0.05456 -0.05375 0.03757 0.03802 0.07907 0.08904 0.09843 0.10601 0.10828 0.11727 0.12653 0.13128 0.13666 0.14262 0.14587 0.16137 0.17087 0.17670 0.18012 0.18779 0.19364 0.19456 0.20175 0.20885 0.21092 0.22073 0.23561 0.23741 0.24428 0.24958 0.26461 0.26946 0.28057 0.28480 0.30542 0.31616 0.33070 0.34009 0.34431 0.35349 0.36789 0.37765 0.39218 0.39946 0.41126 0.41849 0.43696 0.45175 0.46530 0.46641 0.47493 0.48729 0.49498 0.50145 0.51676 0.52583 0.55947 0.57712 0.58272 0.59375 0.60252 0.61839 0.65956 0.67850 0.70155 0.73243 0.74356 0.76197 0.77820 0.78292 0.80347 0.83657 0.85131 0.86388 0.87891 0.89501 0.90451 0.92048 0.96509 0.98098 0.99833 1.00035 1.04858 1.05121 1.07906 1.09278 1.11758 1.12264 1.13785 1.17305 1.18170 1.19954 1.21715 1.22600 1.26322 1.33663 1.39884 1.41620 1.44550 1.46300 1.56221 1.60317 1.69320 1.76337 22.37828 22.41310 22.51009 22.59099 22.61441 22.66494 22.67470 22.67769 22.68959 22.70031 41.45031 41.45523 41.52763 41.55923 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 O O O O 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 -0.415455 -0.416319 -0.254850 -0.252970 0.419811 -0.471817 -0.478476 -0.415056 -0.429882 -0.386458 -0.584431 -0.604147 0.178183 0.178319 0.233059 0.186470 0.194804 0.235925 0.206023 0.200226 0.202685 0.203974 0.187687 0.205698 0.307322 0.249681 0.309876 0.259002 0.375711 0.375407 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 O O O O C C C C C C C C C C -0.039744 -0.040913 -0.254850 -0.252970 0.419811 -0.052288 -0.047747 -0.008807 -0.023224 0.006928 -0.027428 -0.035269 0.178183 0.178319 0.00000 -3.94892027e-01 -2.58304967e-01 5.67873568e-02 1.23088397e+02 -3.67381820e+00 1.15322342e+02 3.47506399e+00 -1.06672142e+00 1.06408424e+02 -16.7664 -2.2758 -0.0004 0.0005 0.0007 12.4966 27.1650 34.3877 61.8216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1139 34.3724 61.8193 90.3307 125.8704 139.9776 193.1540 235.4476 257.6753 290.3175 299.4355 317.2425 367.2553 369.6322 443.7216 459.5964 485.8904 505.6213 511.5215 562.7334 603.7460 621.7561 649.1853 654.4832 762.1080 783.8170 822.4151 835.1782 847.8188 862.7934 890.8602 899.8911 933.3191 938.6858 973.2984 1005.1901 1040.0008 1057.7343 1060.8585 1081.6727 1104.9639 1109.4816 1133.3384 1164.5384 1197.0627 1218.8387 1231.7693 1249.1452 1259.4266 1267.0407 1293.0772 1309.0650 1327.5052 1337.0411 1342.5273 1349.2787 1355.9760 1364.0330 1368.8765 1430.8899 1441.9874 1466.1422 1469.3351 1476.3713 1480.5345 1486.2841 1646.1209 1659.1302 2960.1343 2965.1438 2965.4632 2972.6282 2976.1873 2986.4199 2987.6623 3027.5021 3028.2435 3035.1437 3037.6240 3044.0600 3051.2377 3074.9026 3503.7350 3504.4933 7.2066 8.4705 8.9092 4.5241 3.7394 3.1913 3.1873 3.2661 3.0679 2.7067 3.0247 3.7938 1.9099 2.6683 2.6253 2.6919 2.0713 2.0276 2.0406 2.5893 3.6625 2.6454 1.4503 1.5199 3.4900 1.5145 2.6465 2.8308 1.8651 3.2682 2.5610 2.6420 1.9903 1.6431 2.2956 2.0790 2.2186 1.9087 2.0893 1.6021 1.8667 1.8261 1.7153 1.5004 2.0719 1.3372 1.1811 1.5855 1.4192 1.3471 1.4907 1.6965 1.3345 1.3770 1.5475 1.5554 1.5948 1.4697 1.7907 1.0933 1.0930 1.0882 1.0833 1.0863 1.0797 1.0937 7.8527 7.3774 1.0646 1.0653 1.0635 1.0626 1.0626 1.0628 1.0658 1.0955 1.0971 1.0973 1.0991 1.1020 1.0962 1.0910 1.0638 1.0638 0.0031 0.0059 0.0201 0.0217 0.0349 0.0368 0.0701 0.1067 0.1200 0.1344 0.1598 0.2250 0.1518 0.2148 0.3045 0.3350 0.2881 0.3054 0.3146 0.4831 0.7866 0.6025 0.3601 0.3836 1.1943 0.5482 1.0546 1.1634 0.7899 1.4334 1.1975 1.2606 1.0215 0.8530 1.2813 1.2377 1.4138 1.2582 1.3854 1.1044 1.3428 1.3244 1.2981 1.1988 1.7492 1.1704 1.0558 1.4577 1.3263 1.2742 1.4685 1.7129 1.3856 1.4503 1.6433 1.6684 1.7277 1.6112 1.9770 1.3188 1.3390 1.3782 1.3780 1.3951 1.3944 1.4235 12.5369 11.9651 5.4962 5.5183 5.5101 5.5322 5.5456 5.5846 5.6053 5.9160 5.9276 5.9558 5.9755 6.0162 6.0129 6.0777 7.6943 7.6977 0.8701 0.6349 1.2483 0.4881 0.6557 0.6659 7.7221 1.4920 1.0233 0.6234 2.2975 5.0283 2.9184 3.4430 1.6656 1.3867 17.0230 35.2806 31.7521 41.8325 35.4179 12.2798 94.1441 148.4306 0.0503 0.0897 1.8439 1.1251 8.3883 1.8845 30.6794 21.9938 19.6562 2.8796 13.3367 105.0894 358.3992 28.9426 67.0054 33.4019 4.5693 15.6414 3.4572 1.6369 19.8188 2.6079 0.9389 0.6079 5.6821 1.7516 17.6550 0.8406 1.5983 5.3985 20.9662 27.4734 75.7318 1.8671 46.5453 36.7722 33.3371 6.7338 8.5813 5.6882 36.7106 3.2735 25.1717 312.1387 13.9264 35.4328 33.6090 26.3421 28.7990 12.7098 47.7237 72.9825 63.8856 9.3607 12.4362 85.2899 20.2463 6.6924 24.6078 20.1214 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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