Gaussian 09 GINC-KIMIK2024 CBGUSER 000089644 EM64L-G09RevD.01 17-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 320.1663999999998 0 1 AuxInfo=1/0/N:15,24,21,23,22,18,20,19,14,13,16,17,12,11,10,9,7,5,6,4,3,2,1,8/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:40OOOOO1O1OOCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11;s12s13;s9;s5s13;s6s14;s16;s17s18;s7s19;s18;s8s21;s20s22;s8;s10;s11;s12;s15;s15;s15;s1;s2;s3;s4;s21;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27931.inp" -scrdir="/scratch/" chk=000089644.chk nprocshared=4 mem=7GB #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 000089644 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 18 18 19 20 21 21 22 23 24 24 24 9 31 10 32 11 33 12 34 16 17 20 37 22 24 10 11 15 12 25 13 26 14 27 14 16 17 28 29 30 18 19 19 21 20 23 22 35 23 36 38 39 40 1.4343 0.9705 1.4291 0.9726 1.4278 0.9722 1.4316 0.9729 1.2263 1.2263 1.3637 0.9687 1.3612 1.4267 1.5383 1.5456 1.5339 1.5376 1.0965 1.5163 1.0972 1.5132 1.0969 1.3447 1.4919 1.4932 1.0959 1.096 1.0945 1.472 1.4726 1.392 1.4007 1.4009 1.395 1.395 1.0873 1.3927 1.0852 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 9 10 11 12 20 22 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 11 11 14 12 12 13 9 9 9 28 28 29 5 5 13 6 6 14 16 16 19 17 17 18 7 7 19 18 18 22 8 8 21 20 20 22 8 8 8 38 38 39 1 2 3 4 7 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 31 32 33 34 37 24 10 11 15 11 15 15 9 12 25 12 25 25 9 13 26 13 26 26 10 14 27 14 27 27 14 16 16 13 17 17 28 29 30 29 30 30 13 18 18 14 19 19 19 21 21 18 20 20 19 23 23 22 35 35 21 23 23 22 36 36 38 39 40 39 40 40 109.7483 107.7313 108.5786 108.0458 110.8021 117.0658 109.38 107.4533 107.0178 109.3163 112.1937 111.3311 110.6792 107.3679 105.8601 111.7937 110.4425 110.4897 109.8363 108.3724 107.747 113.2037 108.2799 109.2629 107.2748 109.1546 106.3654 114.3507 110.3238 109.0535 122.6414 115.9777 121.3514 122.549 116.576 120.848 110.9193 110.6415 112.049 106.1925 108.2743 108.5481 121.4487 120.2919 118.2578 121.5557 120.1006 118.3419 120.4816 119.5902 119.9279 120.5484 119.5739 119.8772 122.8702 117.051 120.0784 120.0648 120.9823 118.9529 119.9941 119.9858 120.02 120.0316 116.6081 123.3603 107.1513 111.5733 111.576 106.9282 106.9337 112.315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 31 31 31 32 32 32 33 33 33 34 34 34 37 37 24 24 22 22 22 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 1 1 1 10 10 10 11 11 11 2 2 2 9 9 9 25 25 25 3 3 9 9 26 26 4 4 10 10 27 27 11 11 16 16 11 11 14 14 12 12 13 13 5 5 13 13 6 6 14 14 16 16 21 21 16 16 19 19 17 17 18 18 7 7 19 19 18 18 35 35 8 8 21 21 1 1 1 2 2 2 3 3 3 4 4 4 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 10 10 10 11 11 11 12 12 12 20 20 22 22 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 23 23 23 23 10 11 15 9 12 25 9 13 26 10 14 27 19 23 21 23 38 39 40 2 12 25 2 12 25 2 12 25 3 13 26 3 13 26 3 13 26 28 29 30 28 29 30 28 29 30 4 14 27 4 14 27 4 14 27 14 16 14 16 14 16 13 17 13 17 13 17 12 17 12 17 5 18 5 18 6 19 6 19 19 21 19 21 18 20 18 20 17 20 17 20 22 35 22 35 7 23 7 23 22 36 22 36 8 23 8 23 20 36 20 36 64.4769 -54.0889 -173.7587 -54.3778 67.8877 -174.0693 -70.4555 53.6805 171.7982 65.872 -58.539 -176.0668 6.1936 -173.5729 179.9996 0.1253 179.9406 63.216 -63.3266 60.8746 -58.7651 177.7746 178.275 58.6353 -64.825 -57.718 -177.3578 59.1819 -167.5508 71.1704 -50.1363 73.8424 -47.4364 -168.7431 -50.6702 -171.949 66.7443 -54.9241 62.658 -176.0555 65.0534 -177.3645 -56.0781 -172.0697 -54.4876 66.7989 77.8939 -160.9134 -37.5639 -160.5359 -39.3432 84.0063 -37.1023 84.0904 -152.56 -104.3436 77.6083 17.7565 -160.2915 138.5078 -39.5403 128.4255 -53.4534 8.2759 -173.603 -115.7556 62.3656 2.7592 -175.2835 -179.2955 2.6617 -1.5132 178.9499 -179.5885 0.8746 -3.4797 177.0061 174.6756 -4.8386 178.2168 -1.5596 -2.2408 177.9828 -176.0723 3.6691 3.4492 -176.8094 0.0033 -179.7373 179.779 0.0383 179.8126 -0.1778 0.035 -179.9554 0.4077 -179.8326 -179.8491 -0.0894 179.8404 -0.1609 0.067 -179.9343 -179.9318 -0.0575 0.0588 179.9331 179.8807 -0.1179 0.0065 -179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13206 LenP2D= 42064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.36D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00265 0.00429 0.00872 0.00957 0.01083 0.01141 0.01283 0.01338 0.01345 0.01511 0.01680 0.01736 0.01790 0.01909 0.02110 0.02117 0.02138 0.02162 0.02169 0.02177 0.02207 0.02877 0.03461 0.03947 0.04217 0.04556 0.04853 0.05338 0.05616 0.05690 0.06194 0.06990 0.07180 0.07408 0.08225 0.08395 0.08673 0.09406 0.09991 0.10753 0.11639 0.12645 0.15337 0.15605 0.15848 0.15918 0.15924 0.15999 0.16004 0.16011 0.16028 0.16061 0.16230 0.16488 0.17439 0.18894 0.20349 0.21603 0.22011 0.22331 0.23067 0.23664 0.23689 0.24546 0.24861 0.24969 0.25036 0.25156 0.26731 0.28400 0.28979 0.29230 0.29696 0.30804 0.31209 0.31434 0.32033 0.32697 0.33547 0.33996 0.34053 0.34127 0.34133 0.34153 0.34204 0.34241 0.34289 0.34353 0.35108 0.35175 0.35658 0.37356 0.40304 0.40640 0.41278 0.41983 0.42291 0.42595 0.44510 0.45402 0.46126 0.47549 0.47811 0.51337 0.52429 0.52672 0.53226 0.53455 0.56109 0.62532 0.75831 0.85451 0.92310 RFO step: Lambda=-1.03105003D-07. 1 2 0.00078364 0.00000047 0.00000039 0.00000012 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 R39 R40 R41 R42 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 A72 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.82908 1.88009 2.76000 1.88932 2.82572 1.87038 2.80694 1.89999 2.41268 2.45693 2.58542 1.96651 2.62333 2.78010 2.97883 2.92899 2.88727 2.94386 2.08811 2.87244 2.08709 2.87143 2.07594 2.61367 2.80850 2.80839 2.08546 2.08499 2.08361 2.82794 2.74858 2.70938 2.64320 2.71671 2.68010 2.70074 2.06577 2.66398 2.06368 2.07626 2.08994 2.08999 1.90660 1.85716 1.89940 1.85430 1.87176 2.06267 1.88364 1.86658 1.83809 1.94648 1.95040 1.97115 1.90721 1.94458 1.85776 1.99456 1.90683 1.84686 1.87019 1.91560 1.90969 1.92255 1.92327 1.92184 1.93319 1.82789 1.83894 1.99933 1.91007 1.94646 2.06361 2.07814 2.13849 2.08237 2.09532 2.10130 1.91731 1.92696 1.92030 1.89340 1.89942 1.90600 2.10247 2.13656 2.04404 2.09739 2.11624 2.06941 2.08733 2.09038 2.10548 2.12287 2.08733 2.07297 2.11013 2.06757 2.10548 2.08911 2.10092 2.09316 1.99710 2.17220 2.11389 2.07945 2.05787 2.14587 1.83109 1.93532 1.93549 1.92017 1.92003 1.92010 1.33557 -0.76080 -2.86200 -0.37291 1.84775 -2.43007 2.74412 -1.45159 0.65907 0.96268 -1.20152 3.02649 0.00119 -3.13872 -3.13880 0.00393 3.13827 1.06592 -1.07266 0.56844 -1.62366 2.59457 2.61377 0.42166 -1.64329 -1.44454 2.64654 0.58159 -3.13412 1.06605 -1.05781 1.09344 -0.98957 -3.11343 -1.12018 3.07999 0.95613 -1.17632 0.91112 3.01614 0.86439 2.95184 -1.22634 3.07593 -1.11981 0.98521 2.43350 -1.78713 0.41347 -1.67735 0.38521 2.58581 0.42140 2.48396 -1.59863 -1.30430 1.75712 0.75086 -2.47091 2.87558 -0.34620 1.42769 -1.61600 -0.69361 2.54588 -2.87518 0.36432 0.10123 -3.13861 -2.95724 0.08611 -0.01186 -3.13732 3.04594 -0.07952 -0.15896 3.00117 3.08160 -0.04145 -3.09587 0.04715 0.02925 -3.11091 -3.13000 0.01898 -0.00716 -3.14136 0.01123 -3.13769 -3.13181 0.00245 3.14047 -0.00054 0.00032 -3.14068 -0.00882 3.13106 3.13996 -0.00336 3.14136 0.00078 0.00145 -3.13913 3.14038 -0.00231 -0.00180 3.13870 -3.14139 -0.00086 0.00141 -3.14125 -0.00007 -0.00002 0.00003 -0.00003 0.00010 0.00000 -0.00005 0.00010 0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00005 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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0.00041 0.00027 0.00008 0.00060 0.00046 0.00027 -0.00004 -0.00013 -0.00007 0.00013 0.00004 0.00011 -0.00010 -0.00019 -0.00012 0.00047 0.00058 0.00042 0.00042 0.00054 0.00037 0.00044 0.00056 0.00040 0.00006 0.00049 0.00009 0.00053 0.00024 0.00068 -0.00021 -0.00051 -0.00027 -0.00058 -0.00008 -0.00038 0.00001 0.00031 -0.00045 -0.00014 -0.00004 -0.00026 0.00042 0.00020 0.00047 0.00031 0.00016 0.00001 -0.00035 -0.00023 -0.00012 0.00000 -0.00010 -0.00013 0.00006 0.00003 0.00000 0.00003 -0.00012 -0.00009 -0.00007 -0.00005 0.00005 0.00007 0.00005 0.00011 0.00002 0.00008 0.00002 -0.00002 -0.00003 -0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00011 -0.00003 0.00005 -0.00005 0.00013 0.00001 -0.00031 0.00021 0.00003 0.00008 -0.00002 0.00012 -0.00001 0.00004 0.00029 0.00016 -0.00001 0.00006 0.00004 -0.00016 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00015 0.00003 0.00009 -0.00008 0.00007 -0.00008 0.00015 0.00005 0.00000 -0.00002 0.00003 -0.00019 0.00016 -0.00032 0.00021 0.00017 -0.00017 -0.00005 -0.00005 0.00008 -0.00013 0.00014 0.00005 -0.00010 0.00002 0.00048 0.00007 -0.00024 -0.00010 -0.00018 0.00007 -0.00005 0.00000 -0.00004 0.00011 -0.00003 -0.00004 0.00000 0.00003 -0.00005 0.00003 0.00003 0.00004 -0.00005 0.00001 0.00001 -0.00007 0.00006 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00019 -0.00027 -0.00007 0.00196 0.00207 0.00196 -0.00074 -0.00056 -0.00071 0.00019 0.00017 0.00013 0.00023 0.00020 -0.00009 -0.00008 -0.00002 0.00000 -0.00003 -0.00162 -0.00145 -0.00137 -0.00148 -0.00131 -0.00124 -0.00172 -0.00155 -0.00148 0.00102 0.00087 0.00087 0.00083 0.00068 0.00067 0.00095 0.00080 0.00080 0.00051 0.00042 0.00048 0.00070 0.00062 0.00067 0.00055 0.00046 0.00052 0.00063 0.00110 0.00058 0.00072 0.00119 0.00067 0.00057 0.00104 0.00053 0.00014 0.00042 0.00021 0.00050 0.00031 0.00059 -0.00024 -0.00074 -0.00046 -0.00096 0.00003 -0.00047 -0.00019 0.00032 -0.00048 0.00003 -0.00001 -0.00021 0.00029 0.00009 0.00066 0.00040 0.00015 -0.00011 -0.00033 -0.00022 -0.00013 -0.00001 -0.00020 -0.00020 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00008 -0.00005 0.00003 0.00007 0.00004 0.00007 0.00003 0.00007 -0.00002 -0.00006 -0.00005 -0.00009 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00006 0.00003 0.00007 2.82897 1.88007 2.76006 1.88927 2.82585 1.87039 2.80663 1.90020 2.41271 2.45702 2.58540 1.96663 2.62332 2.78014 2.97912 2.92915 2.88726 2.94392 2.08814 2.87229 2.08710 2.87144 2.07595 2.61370 2.80847 2.80838 2.08547 2.08500 2.08358 2.82800 2.74855 2.70938 2.64319 2.71673 2.68012 2.70075 2.06577 2.66399 2.06369 2.07627 2.08994 2.08999 1.90675 1.85719 1.89948 1.85422 1.87183 2.06259 1.88379 1.86663 1.83808 1.94646 1.95044 1.97096 1.90737 1.94426 1.85797 1.99472 1.90666 1.84681 1.87014 1.91569 1.90956 1.92269 1.92332 1.92174 1.93321 1.82837 1.83901 1.99909 1.90997 1.94628 2.06368 2.07810 2.13849 2.08233 2.09543 2.10127 1.91726 1.92696 1.92033 1.89335 1.89945 1.90603 2.10252 2.13650 2.04405 2.09740 2.11617 2.06947 2.08732 2.09040 2.10546 2.12283 2.08732 2.07301 2.11013 2.06761 2.10544 2.08910 2.10094 2.09314 1.99709 2.17219 2.11391 2.07944 2.05788 2.14587 1.83105 1.93530 1.93546 1.92018 1.92005 1.92015 1.33538 -0.76107 -2.86208 -0.37094 1.84982 -2.42811 2.74338 -1.45214 0.65836 0.96288 -1.20135 3.02662 0.00142 -3.13852 -3.13890 0.00385 3.13825 1.06592 -1.07269 0.56683 -1.62511 2.59320 2.61229 0.42035 -1.64453 -1.44626 2.64498 0.58011 -3.13310 1.06692 -1.05694 1.09427 -0.98889 -3.11276 -1.11923 3.08079 0.95692 -1.17581 0.91155 3.01662 0.86509 2.95245 -1.22566 3.07648 -1.11934 0.98573 2.43412 -1.78603 0.41405 -1.67663 0.38640 2.58648 0.42197 2.48500 -1.59810 -1.30416 1.75754 0.75107 -2.47041 2.87588 -0.34561 1.42745 -1.61674 -0.69406 2.54493 -2.87515 0.36384 0.10104 -3.13828 -2.95772 0.08614 -0.01188 -3.13754 3.04623 -0.07943 -0.15831 3.00157 3.08175 -0.04155 -3.09621 0.04694 0.02912 -3.11092 -3.13020 0.01878 -0.00709 -3.14130 0.01129 -3.13763 -3.13187 0.00240 3.14038 -0.00059 0.00036 -3.14062 -0.00878 3.13113 3.13999 -0.00329 3.14134 0.00072 0.00139 -3.13923 3.14037 -0.00233 -0.00184 3.13864 -3.14138 -0.00081 0.00144 -3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000016 0.004573 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 18 18 19 20 21 21 22 23 24 24 24 9 31 10 32 11 33 12 34 16 17 20 37 22 24 10 11 15 12 25 13 26 14 27 14 16 17 28 29 30 18 19 19 21 20 23 22 35 23 36 38 39 40 1.4971 0.9949 1.4605 0.9998 1.4953 0.9898 1.4854 1.0054 1.2767 1.3002 1.3681 1.0406 1.3882 1.4712 1.5763 1.55 1.5279 1.5578 1.105 1.52 1.1044 1.5195 1.0985 1.3831 1.4862 1.4861 1.1036 1.1033 1.1026 1.4965 1.4545 1.4337 1.3987 1.4376 1.4182 1.4292 1.0932 1.4097 1.0921 1.0987 1.1059 1.106 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A72 9 10 11 12 20 22 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 11 11 14 12 12 13 9 9 9 28 28 29 5 5 13 6 6 14 16 16 19 17 17 18 7 7 19 18 18 22 8 8 21 20 20 22 8 8 8 38 38 39 1 2 3 4 7 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 31 32 33 34 37 24 10 11 15 11 15 15 9 12 25 12 25 25 9 13 26 13 26 26 10 14 27 14 27 27 14 16 16 13 17 17 28 29 30 29 30 30 13 18 18 14 19 19 19 21 21 18 20 20 19 23 23 22 35 35 21 23 23 22 36 36 38 39 40 39 40 40 109.2401 106.4073 108.8274 106.2437 107.244 118.1822 107.9249 106.9474 105.3145 111.5253 111.7499 112.9384 109.2749 111.416 106.442 114.2797 109.2532 105.8172 107.154 109.7559 109.4174 110.154 110.1953 110.113 110.7634 104.7306 105.3634 114.5534 109.4391 111.524 118.2362 119.0689 122.5267 119.3111 120.0528 120.3957 109.8537 110.4064 110.025 108.4838 108.8288 109.206 120.4629 122.4157 117.1146 120.1714 121.2516 118.5683 119.5949 119.77 120.635 121.6314 119.5951 118.7722 120.9017 118.4631 120.6351 119.6971 120.3737 119.9292 114.4253 124.4579 121.1168 119.1435 117.9074 122.9491 104.9136 110.8855 110.8951 110.0178 110.0095 110.0134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 31 31 31 32 32 32 33 33 33 34 34 34 37 37 24 24 22 22 22 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 1 1 1 10 10 10 11 11 11 2 2 2 9 9 9 25 25 25 3 3 9 9 26 26 4 4 10 10 27 27 11 11 16 16 11 11 14 14 12 12 13 13 5 5 13 13 6 6 14 14 16 16 21 21 16 16 19 19 17 17 18 18 7 7 19 19 18 18 35 35 8 8 21 1 1 1 2 2 2 3 3 3 4 4 4 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 10 10 10 11 11 11 12 12 12 20 20 22 22 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 23 23 23 10 11 15 9 12 25 9 13 26 10 14 27 19 23 21 23 38 39 40 2 12 25 2 12 25 2 12 25 3 13 26 3 13 26 3 13 26 28 29 30 28 29 30 28 29 30 4 14 27 4 14 27 4 14 27 14 16 14 16 14 16 13 17 13 17 13 17 12 17 12 17 5 18 5 18 6 19 6 19 19 21 19 21 18 20 18 20 17 20 17 20 22 35 22 35 7 23 7 23 22 36 22 36 8 23 8 23 20 36 20 76.5223 -43.5907 -163.9807 -21.3659 105.8684 -139.2328 157.2266 -83.1698 37.7619 55.1577 -68.8419 173.4053 0.0682 -179.8355 -179.8402 0.225 179.8094 61.0728 -61.459 32.5695 -93.0291 148.658 149.7578 24.1593 -94.1536 -82.7661 151.6354 33.3224 -179.5718 61.0804 -60.608 62.6497 -56.6982 -178.3866 -64.1817 176.4705 54.7821 -67.3984 52.2036 172.812 49.5257 169.1277 -70.2639 176.2379 -64.1601 56.4483 139.4292 -102.395 23.6899 -96.1049 22.0709 148.1558 24.1446 142.3204 -91.5947 -74.7306 100.6753 43.0211 -141.573 164.7584 -19.8357 81.8005 -92.5903 -39.7409 145.8684 -164.7355 20.8738 5.8 -179.8289 -169.4372 4.9339 -0.6796 -179.7554 174.5196 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.1663999999998 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0.74649 0.58455 0.90696 0.97436 0.77421 0.14814 0.23256 0.20656 1.17439 0.81390 0.77956 0.26216 0.84046 0.92760 0.79896 -0.10374 -0.11777 0.19278 1.17420 0.81396 0.74345 0.56385 0.94188 0.92236 0.81994 0.16838 0.14111 0.27836 1.17427 0.81429 0.74930 0.68563 0.78137 0.91208 0.97787 0.11210 0.17762 0.18013 0.52181 0.22453 0.51223 0.17242 0.51649 0.20207 0.50929 0.24203 0.51157 0.25555 0.51114 0.26217 0.49870 0.15859 0.49241 0.16366 0.50047 0.16972 0.50034 0.17212 0.50795 0.18070 0.51233 0.19682 0.46866 0.13584 0.51493 0.22436 0.51545 0.25155 0.51539 0.25116 -4.5641 -0.3260 0.3531 4.5893 -122.3182 -167.6706 -132.1713 4.0919 0.0540 -0.0318 18.4019 -26.9506 8.5487 4.0919 0.0540 -0.0318 -303.0950 3.8448 21.3386 -17.5503 28.3321 -5.0120 8.1169 -17.4035 -19.7563 14.8916 -7451.0428 -2328.8916 -385.2525 103.1570 -37.3721 -2.7591 -21.2700 68.9979 0.1462 -1986.2746 -1503.5017 -422.6354 63.8836 -77.4028 -56.1567 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 0 320.1663999999998 AuxInfo=1/0/N:15,24,21,23,22,18,20,19,14,13,16,17,12,11,10,9,7,5,6,4,3,2,1,8/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:40OOOOO1O1OOCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11;s12s13;s9;s5s13;s6s14;s16;s17s18;s7s19;s18;s8s21;s20s22;s8;s10;s11;s12;s15;s15;s15;s1;s2;s3;s4;s21;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639348 0.000000 3.751873 4.402825 0.000000 4.549576 3.674110 2.797843 0.000000 4.316785 6.215944 3.655621 5.237357 0.000000 5.171691 4.601162 5.389603 3.570452 5.511736 0.000000 6.979770 6.962111 7.210198 5.805997 6.122083 2.540864 0.000000 8.254417 9.637593 8.159696 8.380260 5.076986 6.454846 4.868139 0.000000 1.497085 2.477484 2.450602 3.447489 4.230834 5.076238 7.122879 8.556015 0.000000 2.485697 1.460529 2.977947 2.504750 5.208659 4.288320 6.648752 8.970843 1.576329 0.000000 2.448755 3.783668 1.495307 3.277054 2.881075 4.908797 6.636150 7.462125 1.549956 2.584586 0.000000 3.380687 2.494297 3.085388 1.485369 4.894049 2.913240 5.307568 8.002160 2.632700 1.557825 2.849326 0.000000 2.900182 4.028612 2.466372 3.106590 2.400581 3.664119 5.150729 6.178373 2.517209 2.986992 1.520032 2.505892 0.000000 3.270285 3.460902 3.121450 2.379703 3.661133 2.416860 4.344963 6.509151 2.888763 2.589003 2.492531 1.519494 1.383093 0.000000 2.404981 3.210989 2.993309 4.456333 5.192974 6.554660 8.647985 9.862811 1.527876 2.569851 2.565675 3.914363 3.892095 4.377335 0.000000 3.888612 5.414915 3.448789 4.351848 1.276734 4.236270 4.973247 4.871638 3.804329 4.461339 2.591225 3.892546 1.486194 2.516390 5.049587 0.000000 4.416495 4.473478 4.474024 3.295845 4.211859 1.300152 2.860039 5.675749 4.313663 3.892863 3.875055 2.603699 2.490292 1.486138 5.826544 2.936316 0.000000 4.896394 6.116700 4.709264 4.912466 2.432672 3.706606 3.730825 3.662582 4.977726 5.328715 3.940552 4.430090 2.544712 2.918329 6.353051 1.496480 2.521603 0.000000 5.085652 5.706070 5.092284 4.472578 3.707631 2.401680 2.441068 4.221371 5.150524 5.079556 4.403042 3.917617 2.883172 2.528137 6.643385 2.532649 1.454485 1.433743 0.000000 6.374693 6.834683 6.487995 5.601078 4.901367 2.842462 1.368145 3.742783 6.536221 6.349502 5.840477 5.099679 4.320588 3.846543 8.044146 3.842855 2.499525 2.471148 1.437619 0.000000 6.028645 7.459906 5.836597 6.244345 2.879111 4.862105 4.207026 2.368632 6.215327 6.693439 5.094195 5.827515 3.829116 4.316973 7.513905 2.504887 3.798257 1.398720 2.460856 2.839018 0.000000 7.137729 8.337787 7.074310 7.078448 4.306999 5.076504 3.677576 1.388205 7.390651 7.684918 6.365903 6.661917 4.989389 5.184135 8.763718 3.817737 4.291606 2.445327 2.837351 2.438458 1.429171 0.000000 7.295539 8.077427 7.361224 6.817019 5.144785 4.260265 2.394324 2.475669 7.537322 7.549292 6.687367 6.369980 5.196820 5.009264 9.004256 4.347128 3.802863 2.850651 2.481149 1.418249 2.472285 1.409719 0.000000 9.486683 10.699540 9.473039 9.423764 6.521791 7.140202 5.128016 1.471164 9.825865 10.114441 8.794595 9.049796 7.440667 7.598872 11.184793 6.219729 6.574599 4.896186 5.151186 4.300993 3.728246 2.453666 2.883758 0.000000 3.379691 2.065843 3.000118 2.460791 5.892796 5.011316 7.441696 9.823741 2.203291 1.104978 3.111603 2.141535 3.759232 3.401244 2.629143 5.234900 4.703430 6.165348 5.925658 7.189446 7.528236 8.541116 8.405382 10.977404 0.000000 2.697008 4.600075 2.133961 4.353594 2.461601 5.776194 7.258318 7.397985 2.191819 3.544231 1.104439 3.930180 2.164454 3.394496 2.785016 2.665112 4.643701 4.141968 4.901640 6.316476 5.078530 6.446071 6.978380 8.799172 4.052748 0.000000 4.012023 2.525404 4.168729 2.068268 5.792458 2.506045 5.041730 8.366474 3.504261 2.184646 3.907818 1.098538 3.410997 2.177268 4.734458 4.690095 2.711874 4.961151 4.156459 5.117069 6.340914 6.989303 6.483080 9.284716 2.685807 4.965902 0.000000 2.700273 2.881259 3.949751 4.916378 6.161764 6.891047 9.098942 10.655922 2.167388 2.726211 3.515041 4.252741 4.681731 4.936454 1.103578 5.915866 6.327238 7.124602 7.267416 8.618730 8.328285 9.516225 9.653480 11.934028 2.692305 3.814864 4.873451 0.000000 2.578932 4.080008 3.468651 5.348541 5.025670 7.218538 9.126906 9.833011 2.174235 3.524221 2.855465 4.769169 4.217548 4.959037 1.103327 5.123985 6.366105 6.501448 6.991894 8.397794 7.527206 8.837636 9.228360 11.201304 3.711641 2.629698 5.630667 1.790885 0.000000 3.379364 3.797194 2.623827 4.257772 5.467744 6.889440 9.031265 10.246585 2.168839 2.896603 2.788153 4.093420 4.209408 4.687170 1.102598 5.375496 6.172215 6.715517 7.015984 8.432007 7.880007 9.149860 9.400902 11.582221 2.570761 3.072013 4.968518 1.794166 1.798178 0.000000 0.994902 2.994985 3.913279 4.473945 3.811560 4.487735 6.096757 7.345055 2.052493 2.794917 2.499338 3.223441 2.399033 2.727832 3.268170 3.221432 3.666480 4.049568 4.207684 5.453909 5.168960 6.214290 6.344478 8.542581 3.826764 2.783837 3.799664 3.652520 3.429628 4.139162 0.000000 1.962615 0.999783 4.630643 4.334805 5.929754 4.843166 7.008079 9.351416 2.366079 1.989379 3.716822 3.021242 3.951899 3.596015 3.115273 5.205546 4.574455 5.928886 5.642534 6.776515 7.200577 8.104314 7.930598 10.435188 2.794358 4.353629 3.160500 2.794153 3.763994 3.940511 2.351437 0.000000 4.449862 5.364151 0.989764 3.494841 3.348066 5.916349 7.482257 7.902046 3.284948 3.948918 2.042259 3.917543 2.833254 3.696154 3.722909 3.410436 4.902972 4.690901 5.280399 6.641008 5.648928 6.926853 7.361096 9.248176 3.980926 2.276042 4.995670 4.751807 3.983135 3.298795 4.531711 5.533277 0.000000 4.396926 3.994252 1.883081 1.005432 4.720658 4.272206 6.346324 8.334705 3.126114 2.612307 2.688202 2.013135 2.838642 2.588952 3.984152 4.035580 3.723267 4.841871 4.697466 5.940781 6.118949 7.101627 7.037068 9.478062 2.480879 3.689829 2.884327 4.616921 4.792798 3.645332 4.407681 4.548092 2.538428 0.000000 6.258265 7.975211 5.955645 6.812502 2.572046 5.832123 5.299990 2.568198 6.446249 7.143993 5.222870 6.441452 4.188620 4.953780 7.604367 2.717892 4.685934 2.167411 3.454221 3.932080 1.093157 2.190087 3.456525 4.037787 7.945670 4.982339 7.076190 8.487041 7.473831 7.949251 5.476696 7.656946 5.630244 6.539174 0.000000 8.280448 8.935701 8.403359 7.683117 6.222754 4.885163 2.592347 2.798449 8.555154 8.482244 7.752243 7.253375 6.250679 5.962507 10.038739 5.438666 4.655759 3.942222 3.454682 2.157270 3.478399 2.203296 1.092051 2.611619 9.333490 8.065231 7.255758 10.652754 10.284316 10.442608 7.317787 8.804046 8.410866 7.972766 4.380800 0.000000 6.417298 6.103979 6.672301 5.011574 6.091852 1.596118 1.040630 5.673961 6.481284 5.840165 6.144589 4.476211 4.733361 3.718744 7.993451 4.858914 2.269877 3.852211 2.426812 1.949061 4.634068 4.387468 3.248866 6.078311 6.594499 6.882152 4.094203 8.375123 8.563554 8.359155 5.603897 6.237491 7.055631 5.650737 5.710547 3.602338 0.000000 10.237579 11.605916 10.183529 10.333235 7.048118 8.191055 6.225054 2.050240 10.595832 10.989870 9.508802 9.980376 8.226411 8.504616 11.899218 6.917749 7.562176 5.701096 6.119529 5.362172 4.417652 3.320943 3.951761 1.098712 11.849305 9.411743 10.273032 12.684562 11.838081 12.290979 9.312761 11.303151 9.884603 10.320224 4.484307 3.705688 7.168323 0.000000 9.882806 10.883547 9.569946 9.301522 6.902123 7.021488 4.893510 2.132492 10.090835 10.247496 9.031491 9.062493 7.639006 7.675299 11.481215 6.502408 6.567825 5.128298 5.204060 4.225525 4.097371 2.774441 2.870363 1.105947 11.050182 9.137770 9.247476 12.235628 11.585889 11.803653 8.946641 10.717141 9.339542 9.402191 4.533413 2.405381 5.867399 1.806153 0.000000 9.446873 10.591472 9.825011 9.628607 6.918732 7.027427 4.896709 2.132634 9.919417 10.151700 9.029087 9.111190 7.634625 7.685051 11.313540 6.506825 6.577213 5.133132 5.209580 4.229304 4.100831 2.777294 2.872869 1.105976 11.071763 9.071288 9.248738 11.984960 11.345026 11.795619 8.472811 10.283613 9.700067 9.765842 4.535544 2.406175 5.872148 1.806085 1.812051 0.000000 0.4875284 0.1428699 0.1236928 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= 259 260 260 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13226 LenP2D= 42073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1219.09902265684 -1219.21804658294 -0.119023926106 -1219.40296394277 -0.184917359828 -1216.90726201445 2.495701928316 -1219.20036170314 -2.293099688688 -1217.98349002088 1.216871682258 -1219.52744135241 -1.543951331527 -1219.54730975493 -0.019868402517 -1219.55211784754 -0.004808092613 -1219.55265412401 -0.000536276465 -1219.55270816141 -0.000054037401 -1219.55271849718 -0.000010335776 -1219.55272028120 -0.000001784015 -1219.55259261029 0.000127670913 -1219.55259288825 -0.000000277964 -1219.55259281091 0.000000077338 -1219.55259324712 -0.000000436208 -1219.55259331209 -0.000000064976 -1219.55259331418 -0.000000002082 -1219.55259331426 -0.000000000085 -1219.55259331426 0.000000000002 -1219.55259331429 -0.000000000031 -1219.55259331 22 1.215904115410e+03 -7.213832514442e+03 2.599235634171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79565175e+00 -1.28275433e-01 1.38917104e-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 40 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019590474 -0.002217232 -0.025604304 0.021091097 -0.008396885 0.017515993 0.001058757 0.027810593 0.016422001 -0.000741216 -0.029941955 0.001577650 0.005778748 0.062194820 -0.001585055 0.006466722 -0.081426577 -0.008919879 -0.037725846 0.001217295 0.000487694 0.002225484 0.030261029 0.001369775 0.001150180 0.014399449 0.017644236 -0.002794167 0.004243674 -0.015402206 0.000921086 -0.009142226 -0.009776754 -0.005577061 0.012164478 0.003492990 0.001166359 0.024940643 -0.007108168 -0.000211884 -0.021623367 -0.005533396 0.000238231 -0.001006926 -0.005225704 -0.000719399 -0.039580034 0.001834164 -0.010387225 0.069208037 0.009761621 -0.015546719 0.013207846 0.001560912 0.028707682 -0.013988367 0.000530115 -0.008903526 -0.009150050 -0.000177513 0.009204983 0.019103402 0.000825842 -0.004111810 -0.017394836 -0.001175287 -0.003963306 -0.015414657 -0.001401827 -0.023632247 0.002348217 -0.000089179 0.000883304 -0.000153285 0.005634559 -0.000239671 0.005407535 0.002013021 0.002354209 -0.006406777 -0.001869796 0.001825052 -0.006096667 -0.000952561 -0.003530079 0.005215435 -0.001082463 -0.001161800 0.000597216 0.004287582 -0.018068653 -0.006102044 -0.007480075 0.002003870 0.000356270 -0.018213033 -0.000450763 -0.010171406 0.013874135 -0.001875521 0.004631591 0.016125596 0.002732242 0.004373183 0.000040836 -0.002814062 -0.001871233 0.000062842 0.034029843 -0.012295883 -0.003124805 -0.000579871 0.006237168 0.000221854 0.000799880 -0.007932560 0.003330106 0.000806619 -0.007604913 -0.003891522 0.081426577 0.016335939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.60611747579 -1219.60613854197 -0.000021066183 -1219.60613638286 0.000002159112 -1219.60613908408 -0.000002701219 -1219.60613914184 -0.000000057763 -1219.60613920319 -0.000000061352 -1219.60613921198 -0.000000008785 -1219.60613921249 -0.000000000515 -1219.60613921255 -0.000000000055 -1219.60613921258 -0.000000000036 -1219.60613921 10 1.214126370549e+03 -7.180506838706e+03 2.583882196603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.831196 -18.809385 -18.803284 -18.793439 -18.789653 -18.784295 -18.761388 -18.754305 -10.019858 -10.018586 -10.010048 -10.010004 -9.990843 -9.988335 -9.977150 -9.966040 -9.962738 -9.959263 -9.958655 -9.958093 -9.947469 -9.940981 -9.939997 -9.894816 -1.008472 -1.001478 -0.979386 -0.972540 -0.966788 -0.962232 -0.930947 -0.918596 -0.823737 -0.794695 -0.745681 -0.721542 -0.720750 -0.691551 -0.678280 -0.652629 -0.634186 -0.601700 -0.588276 -0.577428 -0.559980 -0.537003 -0.521073 -0.504929 -0.497771 -0.479237 -0.473709 -0.473251 -0.461345 -0.454033 -0.444341 -0.439874 -0.427773 -0.422105 -0.418366 -0.409091 -0.402687 -0.397993 -0.397603 -0.384388 -0.382639 -0.378399 -0.373364 -0.366410 -0.353297 -0.349742 -0.343407 -0.338381 -0.332409 -0.327405 -0.317893 -0.315726 -0.300013 -0.294604 -0.277124 -0.274157 -0.267534 -0.258345 -0.246817 -0.243692 -0.239154 -0.230313 -0.227445 -0.211147 -0.168100 -0.091453 -0.078372 -0.026004 -0.007339 0.011055 0.015180 0.023730 0.066305 0.068712 0.071599 0.084517 0.089165 0.093625 0.097245 0.106848 0.110292 0.114637 0.123265 0.128059 0.134903 0.137364 0.144166 0.145042 0.147416 0.150702 0.155462 0.163015 0.170300 0.174076 0.181055 0.197344 0.201986 0.206234 0.209495 0.210107 0.218522 0.225748 0.229945 0.234678 0.236889 0.240805 0.254017 0.262173 0.264459 0.268903 0.274823 0.278750 0.285540 0.287236 0.300692 0.306976 0.309946 0.327790 0.332309 0.340128 0.343065 0.350615 0.352364 0.356168 0.362283 0.369184 0.374583 0.375594 0.388585 0.396627 0.400076 0.407704 0.418352 0.420820 0.424567 0.435425 0.446875 0.453693 0.464565 0.465522 0.484898 0.493372 0.495303 0.508755 0.514513 0.520064 0.529189 0.550383 0.561053 0.566540 0.568718 0.572327 0.592550 0.607368 0.621181 0.625985 0.633365 0.651782 0.661210 0.667135 0.698371 0.707770 0.709297 0.715333 0.739203 0.747179 0.764577 0.767295 0.784180 0.802107 0.807590 0.819529 0.827961 0.839615 0.843638 0.859720 0.869616 0.879822 0.892924 0.903687 0.922251 0.927018 0.942592 0.958084 0.964465 0.972428 0.982502 0.991963 1.002572 1.025033 1.028093 1.028356 1.040136 1.059014 1.060687 1.070161 1.076227 1.081614 1.094095 1.113940 1.122062 1.129706 1.131622 1.150459 1.163247 1.169775 1.187489 1.204888 1.229206 1.257824 1.269428 1.287523 1.310506 1.357622 1.417211 1.490301 1.621217 1.643241 1.687743 1.716600 1.731112 1.770076 1.792046 1.831935 22.236528 22.443018 22.483227 22.488656 22.519928 22.571046 22.576377 22.583883 22.625780 22.640723 22.663879 22.686896 22.695760 22.699372 22.757779 22.780535 41.473948 41.498731 41.502006 41.518299 41.538512 41.538666 41.542895 41.552041 29.116099 29.118337 29.115682 29.117729 29.117132 29.117031 29.117630 29.117857 15.954028 15.953859 15.955104 15.956345 15.957409 15.959904 15.958052 15.951731 15.957139 15.958198 15.951308 15.952046 15.950831 15.952487 15.952579 15.954913 2.544163 2.457432 2.431754 2.547586 2.679594 2.521661 2.498565 2.638919 1.647697 1.713995 1.717647 1.685689 1.771970 1.810947 1.670833 1.524707 1.787430 1.738389 1.603968 1.624895 1.605186 1.714273 1.590641 1.464892 1.771137 1.633097 1.568761 1.712036 1.623236 1.610396 1.201711 1.450729 1.725250 1.456603 1.511756 1.463946 1.499283 1.788240 1.929545 1.506790 1.625845 1.558783 1.771273 1.575935 1.443416 1.302399 1.677001 1.668517 1.921919 2.216203 2.180488 2.076547 1.627408 1.867850 2.174673 2.292337 2.162980 2.232155 2.440883 1.877032 2.203804 2.334304 1.853491 2.319167 1.984391 1.828838 1.770938 1.973896 1.941336 1.983670 1.992035 1.505049 1.599825 1.439676 1.953104 2.050654 1.765112 1.858594 1.703854 1.667991 1.572809 1.981930 1.714992 1.798259 1.761648 1.811900 1.808875 1.183445 1.617038 1.805273 1.739304 1.878098 1.821913 1.676570 1.915642 1.486753 2.265865 1.124867 1.755173 2.170994 1.697261 1.819999 1.795384 1.841478 1.681535 1.567525 1.512707 1.949745 2.061155 1.739977 1.772051 1.687790 2.193510 1.631881 1.911290 1.852736 1.977001 1.940275 1.723806 2.183544 1.793700 1.691050 1.973784 2.054143 1.723949 1.697610 1.980680 2.529554 2.247109 2.351243 2.064762 2.166720 1.895098 1.855546 1.690817 1.716920 2.226518 2.991258 1.948519 2.678815 2.193599 2.160213 2.079590 2.290165 2.093995 1.970594 1.836586 2.211306 2.529816 2.493938 2.185429 2.119947 2.619032 2.434544 2.388348 2.464673 2.743249 2.417664 2.246337 2.346569 2.608053 2.513867 2.520822 2.497708 2.578580 2.514204 2.535623 2.650163 2.500028 2.721307 2.617143 2.553395 2.636013 2.947494 2.785633 2.754512 2.681043 2.766129 2.767055 2.570419 2.801063 2.825810 2.743298 2.571023 2.738749 2.792822 2.809556 2.843584 2.750502 2.978497 2.500878 2.879921 2.848434 2.838293 2.702779 2.779187 3.010649 2.877274 2.921134 2.922782 2.768386 2.863688 2.825147 3.003677 3.101320 3.006021 3.029018 2.982092 3.006281 2.908672 2.898499 2.871955 3.288417 3.028678 2.966877 3.699336 5.178449 5.054739 5.197712 5.159852 5.036167 5.087375 5.285896 4.894020 57.415440 57.415309 57.402219 57.405882 57.407716 57.414933 57.412400 57.407781 57.397837 57.384694 57.391819 57.387111 57.394973 57.399228 57.397335 57.391829 105.847971 105.846468 105.845148 105.845147 105.843746 105.841684 105.844531 105.844195 1.214126370549D+03 PT14898.400S 2017-06-17T08:55:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.428182 -0.396134 -0.390083 -0.361539 -0.131287 -0.218158 -0.389936 -0.219016 0.240677 -0.256186 -0.321250 -0.213622 0.057463 0.068894 -0.733331 -0.186032 0.037571 0.307279 0.018245 0.149584 -0.562024 0.431693 -0.567496 -0.564667 0.253656 0.315345 0.281438 0.248673 0.232885 0.226695 0.342703 0.343936 0.329806 0.327539 0.311346 0.290855 0.395499 0.260708 0.233004 0.233447 0.00000 -18.78430 -18.76139 -18.75431 -10.01986 -10.01859 -10.01005 -10.01000 -9.99084 -9.98834 -9.97715 -9.96604 -9.96274 -9.95926 -9.95865 -9.95809 -9.94747 -9.94098 -9.94000 -9.89482 -1.00847 -1.00148 -0.97939 -0.97254 -0.96679 -0.96223 -0.93095 -0.91860 -0.82374 -0.79470 -0.74568 -0.72154 -0.72075 -0.69155 -0.67828 -0.65263 -0.63419 -0.60170 -0.58828 -0.57743 -0.55998 -0.53700 -0.52107 -0.50493 -0.49777 -0.47924 -0.47371 -0.47325 -0.46135 -0.45403 -0.44434 -0.43987 -0.42777 -0.42211 -0.41837 -0.40909 -0.40269 -0.39799 -0.39760 -0.38439 -0.38264 -0.37840 -0.37336 -0.36641 -0.35330 -0.34974 -0.34341 -0.33838 -0.33241 -0.32740 -0.31789 -0.31573 -0.30001 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0.36023 0.24322 0.49005 1.13234 0.85933 0.94822 0.90028 0.96397 1.17693 1.28587 0.14003 0.37170 0.46585 1.17453 0.81384 0.74569 0.49162 0.88825 0.89920 0.69879 0.03380 0.03627 0.00359 1.17444 0.81397 0.73851 0.58639 0.90539 0.83332 0.80906 0.14519 0.03159 0.12536 1.17441 0.81384 0.72931 0.71636 0.87517 0.97407 0.70773 0.10727 0.25398 0.03198 1.17441 0.81386 0.73328 0.67657 0.86945 0.97944 0.71575 0.07240 0.23881 0.02704 1.17437 0.81365 0.74414 0.48412 0.89989 0.92176 0.77045 -0.01827 -0.24739 0.25985 1.17447 0.81356 0.75975 0.48906 0.91911 0.93108 0.70689 -0.06423 -0.22821 0.21271 1.17419 0.81424 0.72543 0.70534 0.87163 0.91570 0.94257 0.15284 0.20679 0.22522 1.17455 0.81361 0.78158 0.40861 0.93602 0.85988 0.69656 0.32558 0.09121 0.18504 1.17451 0.81362 0.77976 0.39232 0.94426 0.84694 0.71277 0.14204 0.06499 0.17907 1.17433 0.81370 0.75042 0.48501 0.91759 0.91350 0.78137 -0.09402 -0.32963 0.22113 1.17417 0.81381 0.73637 0.49080 0.89724 0.90969 0.85615 0.00051 -0.16304 0.26589 1.17447 0.81376 0.77527 0.34215 0.95970 0.79905 0.76247 -0.01585 0.03082 0.17381 1.17431 0.81393 0.74872 0.60898 0.90013 0.96895 0.76084 0.14796 0.22409 0.20756 1.17449 0.81392 0.77881 0.32251 0.82452 0.91239 0.78684 -0.08380 -0.10858 0.19547 1.17424 0.81403 0.74130 0.57617 0.93122 0.90612 0.82260 0.16702 0.11293 0.27642 1.17435 0.81430 0.75009 0.69488 0.73465 0.93284 0.96786 0.09154 0.19032 0.18226 0.51287 0.23142 0.50885 0.18918 0.50903 0.17265 0.50717 0.24636 0.50826 0.26078 0.50664 0.25301 0.48236 0.16563 0.47182 0.16621 0.47947 0.13940 0.46624 0.16966 0.50480 0.18127 0.50824 0.21083 0.43451 0.17086 0.51172 0.23217 0.51054 0.25567 0.51058 0.25609 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 40 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.459841 -0.437288 -0.475483 -0.425044 -0.180449 -0.290781 -0.386872 -0.244537 0.214417 -0.163244 -0.384129 -0.301011 0.197444 0.285805 -0.733948 -0.272634 -0.050280 0.366581 0.018408 0.184352 -0.555486 0.383452 -0.522051 -0.533087 0.255713 0.301972 0.318316 0.246466 0.230959 0.240352 0.352003 0.361971 0.381134 0.364101 0.313930 0.280931 0.394621 0.256109 0.233791 0.233334 0.00000 -2.10838263e+00 1.51873277e+00 5.28468239e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3590 3.8602 0.0134 6.6046 -114.2791 -159.9280 -139.6226 12.1253 6.4584 6.2949 23.6641 -21.9848 -1.6794 12.1253 6.4584 6.2949 -302.2096 48.8105 -8.7955 -0.9232 65.9587 -1.4997 -12.5667 26.3149 0.4340 16.4652 -6800.7643 -2137.8848 -640.5884 79.1833 110.9950 13.9530 -7.0467 -77.2250 56.5929 -1891.2397 -1567.7910 -463.4704 -11.3946 -10.2882 28.0705 0 -1219.6061392 8.262E-9 3.153E-5 17.5936832,-16.3451248,-1.2485584,9.0148904,4.801675,4.6801073 C01 [X(C16H16O8)] -2.1083826 1.5187328 0.0052847 @ 0.000017846 -0.000002276 0.000078692 -0.000019628 -0.000003525 -0.000048446 0.000002767 0.000015153 0.000102108 0.000002318 -0.000115508 -0.000070888 -0.000008478 0.000026073 -0.000007681 -0.000006187 -0.000043620 -0.000003281 0.000027888 -0.000003871 -0.000004993 0.000016458 0.000012825 0.000008215 0.000003234 0.000031856 -0.000141645 0.000020604 0.000003843 0.000034415 -0.000076734 -0.000027702 -0.000103282 -0.000023831 0.000007828 0.000082609 0.000039380 0.000062637 0.000016885 -0.000009082 -0.000035122 -0.000001773 0.000002507 0.000012667 0.000036991 0.000039172 -0.000023037 0.000011485 -0.000000251 0.000057063 -0.000020448 -0.000016462 -0.000004459 0.000003364 -0.000007521 -0.000009196 -0.000003384 -0.000005081 -0.000000540 0.000000133 0.000002605 -0.000000356 -0.000002022 -0.000006335 -0.000000350 -0.000002617 -0.000002720 -0.000004897 0.000002630 -0.000015458 -0.000029654 -0.000009151 -0.000001478 0.000008495 0.000003483 -0.000012792 0.000004782 0.000021934 -0.000007162 -0.000001070 0.000001061 -0.000002330 0.000002131 -0.000005350 -0.000004562 0.000005099 -0.000008891 -0.000006448 -0.000002565 -0.000007290 0.000019276 -0.000003482 -0.000013390 0.000012027 -0.000019075 0.000022008 0.000010172 0.000007072 0.000001320 0.000027792 0.000092728 0.000020698 -0.000002492 0.000000621 -0.000002525 -0.000002364 -0.000005143 -0.000002840 -0.000013348 -0.000013653 0.000010959 0.000001183 0.000001507 -0.000000584 0.000002325 -0.000001216 0.000002743 0.000003187 -0.000002063 -0.000001251 320.1663999999998 AuxInfo=1/0/N:15,24,21,23,22,18,20,19,14,13,16,17,12,11,10,9,7,5,6,4,3,2,1,8/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:40OOOOO1O1OOCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11;s12s13;s9;s5s13;s6s14;s16;s17s18;s7s19;s18;s8s21;s20s22;s8;s10;s11;s12;s15;s15;s15;s1;s2;s3;s4;s21;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000089644 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.1663999999998 0 1 AuxInfo=1/0/N:15,24,21,23,22,18,20,19,14,13,16,17,12,11,10,9,7,5,6,4,3,2,1,8/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:40OOOOO1O1OOCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11;s12s13;s9;s5s13;s6s14;s16;s17s18;s7s19;s18;s8s21;s20s22;s8;s10;s11;s12;s15;s15;s15;s1;s2;s3;s4;s21;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29325.inp" -scrdir="/scratch/" chk=000089644-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 000089644 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000229 0.000054 0.034633 0.010493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.464328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2162.8921149446 272 640 272 88 88 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 40 40 40 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 0 320.1663999999998 AuxInfo=1/0/N:15,24,21,23,22,18,20,19,14,13,16,17,12,11,10,9,7,5,6,4,3,2,1,8/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:40OOOOO1O1OOCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11;s12s13;s9;s5s13;s6s14;s16;s17s18;s7s19;s18;s8s21;s20s22;s8;s10;s11;s12;s15;s15;s15;s1;s2;s3;s4;s21;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639349 0.000000 3.751873 4.402825 0.000000 4.549576 3.674109 2.797842 0.000000 4.316785 6.215944 3.655621 5.237357 0.000000 5.171692 4.601162 5.389603 3.570453 5.511736 0.000000 6.979770 6.962110 7.210197 5.805998 6.122082 2.540863 0.000000 8.254417 9.637593 8.159697 8.380261 5.076986 6.454846 4.868139 0.000000 1.497086 2.477484 2.450602 3.447488 4.230834 5.076239 7.122879 8.556016 0.000000 2.485697 1.460529 2.977947 2.504751 5.208659 4.288321 6.648751 8.970843 1.576329 0.000000 2.448754 3.783668 1.495308 3.277054 2.881075 4.908797 6.636150 7.462125 1.549955 2.584586 0.000000 3.380687 2.494296 3.085388 1.485370 4.894049 2.913240 5.307568 8.002160 2.632700 1.557825 2.849326 0.000000 2.900183 4.028612 2.466372 3.106589 2.400581 3.664119 5.150728 6.178373 2.517208 2.986992 1.520031 2.505891 0.000000 3.270286 3.460902 3.121451 2.379703 3.661133 2.416859 4.344962 6.509151 2.888764 2.589004 2.492531 1.519495 1.383092 0.000000 2.404981 3.210989 2.993308 4.456333 5.192973 6.554660 8.647984 9.862810 1.527875 2.569851 2.565675 3.914363 3.892095 4.377335 0.000000 3.888613 5.414915 3.448789 4.351848 1.276734 4.236270 4.973246 4.871638 3.804329 4.461339 2.591226 3.892546 1.486195 2.516390 5.049588 0.000000 4.416495 4.473478 4.474024 3.295846 4.211860 1.300152 2.860038 5.675750 4.313663 3.892863 3.875055 2.603699 2.490292 1.486137 5.826543 2.936316 0.000000 4.896395 6.116700 4.709264 4.912467 2.432672 3.706606 3.730824 3.662581 4.977727 5.328715 3.940552 4.430090 2.544712 2.918329 6.353051 1.496480 2.521604 0.000000 5.085652 5.706070 5.092284 4.472579 3.707630 2.401681 2.441067 4.221371 5.150524 5.079557 4.403043 3.917618 2.883173 2.528137 6.643384 2.532648 1.454486 1.433742 0.000000 6.374693 6.834683 6.487995 5.601079 4.901367 2.842462 1.368145 3.742783 6.536221 6.349502 5.840477 5.099679 4.320588 3.846542 8.044146 3.842854 2.499526 2.471147 1.437619 0.000000 6.028645 7.459906 5.836598 6.244345 2.879111 4.862105 4.207026 2.368632 6.215327 6.693439 5.094195 5.827515 3.829116 4.316973 7.513905 2.504887 3.798257 1.398720 2.460855 2.839017 0.000000 7.137729 8.337787 7.074310 7.078448 4.306999 5.076504 3.677576 1.388205 7.390651 7.684918 6.365903 6.661917 4.989389 5.184134 8.763718 3.817736 4.291607 2.445327 2.837351 2.438458 1.429171 0.000000 7.295539 8.077428 7.361224 6.817020 5.144785 4.260265 2.394324 2.475669 7.537322 7.549292 6.687367 6.369981 5.196821 5.009264 9.004256 4.347128 3.802864 2.850651 2.481149 1.418249 2.472286 1.409719 0.000000 9.486683 10.699540 9.473040 9.423765 6.521791 7.140202 5.128016 1.471164 9.825866 10.114441 8.794595 9.049797 7.440667 7.598871 11.184793 6.219728 6.574599 4.896186 5.151186 4.300993 3.728247 2.453666 2.883758 0.000000 3.379692 2.065843 3.000117 2.460791 5.892797 5.011316 7.441695 9.823741 2.203291 1.104979 3.111603 2.141535 3.759231 3.401244 2.629143 5.234900 4.703430 6.165348 5.925658 7.189446 7.528236 8.541116 8.405382 10.977405 0.000000 2.697007 4.600075 2.133961 4.353594 2.461601 5.776194 7.258318 7.397985 2.191819 3.544230 1.104439 3.930180 2.164454 3.394497 2.785016 2.665112 4.643701 4.141968 4.901639 6.316476 5.078530 6.446071 6.978380 8.799172 4.052748 0.000000 4.012023 2.525403 4.168728 2.068268 5.792457 2.506045 5.041730 8.366474 3.504261 2.184647 3.907818 1.098538 3.410996 2.177268 4.734458 4.690094 2.711873 4.961150 4.156459 5.117069 6.340914 6.989302 6.483080 9.284715 2.685807 4.965901 0.000000 2.700273 2.881260 3.949751 4.916378 6.161763 6.891047 9.098942 10.655921 2.167388 2.726211 3.515040 4.252741 4.681730 4.936455 1.103578 5.915866 6.327237 7.124602 7.267416 8.618730 8.328284 9.516225 9.653480 11.934028 2.692305 3.814863 4.873451 0.000000 2.578932 4.080008 3.468651 5.348541 5.025669 7.218538 9.126905 9.833010 2.174235 3.524221 2.855464 4.769169 4.217548 4.959038 1.103327 5.123985 6.366105 6.501448 6.991893 8.397794 7.527206 8.837635 9.228360 11.201304 3.711641 2.629697 5.630667 1.790884 0.000000 3.379364 3.797195 2.623827 4.257772 5.467744 6.889440 9.031265 10.246585 2.168839 2.896603 2.788153 4.093420 4.209408 4.687170 1.102599 5.375496 6.172215 6.715517 7.015985 8.432007 7.880007 9.149860 9.400902 11.582221 2.570761 3.072013 4.968518 1.794166 1.798179 0.000000 0.994903 2.994986 3.913279 4.473945 3.811560 4.487735 6.096756 7.345055 2.052493 2.794917 2.499338 3.223441 2.399033 2.727832 3.268170 3.221432 3.666479 4.049568 4.207683 5.453909 5.168959 6.214290 6.344478 8.542581 3.826764 2.783836 3.799664 3.652520 3.429627 4.139162 0.000000 1.962615 0.999784 4.630642 4.334804 5.929753 4.843166 7.008078 9.351416 2.366078 1.989378 3.716821 3.021241 3.951898 3.596015 3.115273 5.205546 4.574454 5.928885 5.642534 6.776515 7.200576 8.104313 7.930598 10.435188 2.794358 4.353628 3.160501 2.794153 3.763993 3.940511 2.351437 0.000000 4.449862 5.364151 0.989764 3.494841 3.348066 5.916349 7.482257 7.902046 3.284948 3.948918 2.042260 3.917543 2.833254 3.696154 3.722909 3.410436 4.902972 4.690901 5.280399 6.641008 5.648928 6.926852 7.361096 9.248176 3.980926 2.276043 4.995670 4.751807 3.983135 3.298795 4.531711 5.533276 0.000000 4.396927 3.994253 1.883081 1.005432 4.720658 4.272206 6.346324 8.334705 3.126114 2.612308 2.688202 2.013136 2.838641 2.588952 3.984153 4.035580 3.723267 4.841871 4.697467 5.940781 6.118949 7.101626 7.037068 9.478062 2.480879 3.689828 2.884327 4.616921 4.792798 3.645332 4.407681 4.548092 2.538427 0.000000 6.258265 7.975211 5.955645 6.812502 2.572046 5.832123 5.299989 2.568198 6.446249 7.143993 5.222870 6.441452 4.188620 4.953780 7.604367 2.717891 4.685934 2.167411 3.454220 3.932079 1.093157 2.190087 3.456525 4.037787 7.945670 4.982339 7.076189 8.487040 7.473831 7.949251 5.476695 7.656945 5.630244 6.539173 0.000000 8.280449 8.935701 8.403359 7.683118 6.222755 4.885163 2.592347 2.798449 8.555155 8.482245 7.752244 7.253376 6.250680 5.962507 10.038739 5.438666 4.655760 3.942223 3.454682 2.157271 3.478400 2.203297 1.092051 2.611620 9.333491 8.065232 7.255758 10.652755 10.284317 10.442609 7.317788 8.804046 8.410866 7.972767 4.380800 0.000000 6.417298 6.103979 6.672301 5.011575 6.091852 1.596118 1.040629 5.673961 6.481284 5.840165 6.144589 4.476212 4.733361 3.718744 7.993451 4.858914 2.269877 3.852210 2.426812 1.949061 4.634067 4.387468 3.248866 6.078310 6.594499 6.882152 4.094203 8.375123 8.563554 8.359156 5.603897 6.237490 7.055631 5.650738 5.710546 3.602337 0.000000 10.237579 11.605915 10.183529 10.333235 7.048118 8.191054 6.225053 2.050239 10.595832 10.989870 9.508801 9.980376 8.226411 8.504615 11.899218 6.917749 7.562176 5.701095 6.119528 5.362172 4.417651 3.320943 3.951760 1.098712 11.849305 9.411743 10.273031 12.684561 11.838081 12.290979 9.312760 11.303150 9.884603 10.320224 4.484307 3.705688 7.168322 0.000000 9.882806 10.883547 9.569946 9.301522 6.902123 7.021488 4.893510 2.132492 10.090835 10.247496 9.031491 9.062493 7.639006 7.675298 11.481215 6.502408 6.567825 5.128298 5.204060 4.225525 4.097371 2.774441 2.870362 1.105948 11.050182 9.137770 9.247476 12.235628 11.585889 11.803653 8.946641 10.717140 9.339541 9.402191 4.533413 2.405381 5.867399 1.806153 0.000000 9.446873 10.591471 9.825011 9.628607 6.918732 7.027427 4.896708 2.132634 9.919417 10.151700 9.029087 9.111190 7.634625 7.685051 11.313540 6.506824 6.577213 5.133132 5.209580 4.229303 4.100831 2.777294 2.872868 1.105976 11.071763 9.071288 9.248737 11.984959 11.345026 11.795619 8.472811 10.283613 9.700067 9.765841 4.535544 2.406174 5.872147 1.806085 1.812051 0.000000 C16H16O8 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 0 320.1663999999998 AuxInfo=1/0/N:15,24,21,23,22,18,20,19,14,13,16,17,12,11,10,9,7,5,6,4,3,2,1,8/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1/rA:40OOOOO1O1OOCCCCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11;s12s13;s9;s5s13;s6s14;s16;s17s18;s7s19;s18;s8s21;s20s22;s8;s10;s11;s12;s15;s15;s15;s1;s2;s3;s4;s21;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4875284 0.1428699 0.1236928 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= 15576 NPrTT= 80752 LenC2= 13226 LenP2D= 42073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 261 261 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1219.19272830556 -1219.26542358641 -0.072695280852 -1219.39019680318 -0.124773216772 -1217.94408649567 1.446110307509 -1219.49868608020 -1.554599584524 -1218.45820289134 1.040483188855 -1219.53120608018 -1.073003188836 -1219.53205334016 -0.000847259980 -1219.59238369725 -0.060330357097 -1219.60523646043 -0.012852763172 -1219.60596072710 -0.000724266679 -1219.60598654414 -0.000025817038 -1219.60605809137 -0.000071547227 -1219.60606160976 -0.000003518394 -1219.60614493685 -0.000083327083 -1219.60614488630 0.000000050548 -1219.60614522885 -0.000000342548 -1219.60614543075 -0.000000201899 -1219.60614557241 -0.000000141660 -1219.60614558385 -0.000000011446 -1219.60614558403 -0.000000000176 -1219.60614558414 -0.000000000107 -1219.60614558413 0.000000000010 -1219.60614558415 -0.000000000020 -1219.60614558 24 1.214126362844e+03 -7.180506749278e+03 2.583882125905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447797. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.33D+03 2.60D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 5.39D+02 3.58D+00. 120 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.15D+00 9.62D-02. 120 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.87D-03 3.52D-03. 98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.49D-07 3.95D-05. 15 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.04D-11 5.24D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.49D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.862 -12.684 221.250 -14.955 -1.143 124.802 616.007 -78.401 659.278 -50.732 7.002 228.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4616.600S 2017-06-17T09:15:11.000+02:00 -18.83120 -18.80937 -18.80329 -18.79344 -18.78966 -18.78430 -18.76139 -18.75430 -10.01986 -10.01859 -10.01005 -10.01001 -9.99084 -9.98833 -9.97715 -9.96605 -9.96274 -9.95926 -9.95866 -9.95810 -9.94747 -9.94099 -9.94000 -9.89482 -1.00847 -1.00148 -0.97938 -0.97254 -0.96679 -0.96223 -0.93095 -0.91859 -0.82374 -0.79470 -0.74568 -0.72154 -0.72075 -0.69155 -0.67828 -0.65263 -0.63419 -0.60170 -0.58828 -0.57743 -0.55998 -0.53700 -0.52107 -0.50493 -0.49777 -0.47924 -0.47371 -0.47325 -0.46135 -0.45403 -0.44434 -0.43987 -0.42777 -0.42211 -0.41837 -0.40909 -0.40269 -0.39799 -0.39760 -0.38439 -0.38264 -0.37840 -0.37337 -0.36641 -0.35329 -0.34974 -0.34341 -0.33838 -0.33241 -0.32741 -0.31789 -0.31572 -0.30001 -0.29460 -0.27712 -0.27415 -0.26753 -0.25834 -0.24682 -0.24369 -0.23915 -0.23031 -0.22745 -0.21114 -0.16810 -0.09146 -0.07838 -0.02601 -0.00734 0.01105 0.01518 0.02373 0.06630 0.06871 0.07160 0.08451 0.08916 0.09363 0.09724 0.10685 0.11029 0.11464 0.12326 0.12806 0.13490 0.13736 0.14417 0.14504 0.14742 0.15070 0.15546 0.16301 0.17030 0.17407 0.18106 0.19734 0.20199 0.20623 0.20949 0.21011 0.21852 0.22575 0.22994 0.23468 0.23689 0.24079 0.25401 0.26217 0.26446 0.26890 0.27482 0.27874 0.28554 0.28724 0.30068 0.30698 0.30994 0.32779 0.33230 0.34012 0.34308 0.35062 0.35236 0.35617 0.36227 0.36918 0.37459 0.37559 0.38859 0.39662 0.40008 0.40770 0.41835 0.42083 0.42456 0.43544 0.44688 0.45370 0.46456 0.46552 0.48489 0.49337 0.49532 0.50876 0.51450 0.52006 0.52918 0.55038 0.56105 0.56654 0.56872 0.57233 0.59255 0.60736 0.62117 0.62599 0.63337 0.65178 0.66122 0.66713 0.69837 0.70777 0.70929 0.71533 0.73920 0.74718 0.76458 0.76729 0.78418 0.80212 0.80760 0.81952 0.82796 0.83962 0.84364 0.85972 0.86961 0.87982 0.89293 0.90369 0.92225 0.92702 0.94259 0.95807 0.96447 0.97242 0.98251 0.99197 1.00258 1.02503 1.02809 1.02835 1.04013 1.05901 1.06069 1.07015 1.07622 1.08162 1.09408 1.11394 1.12206 1.12970 1.13162 1.15044 1.16324 1.16977 1.18748 1.20488 1.22918 1.25782 1.26942 1.28751 1.31049 1.35763 1.41720 1.49031 1.62122 1.64324 1.68775 1.71660 1.73111 1.77007 1.79205 1.83194 22.23653 22.44302 22.48323 22.48866 22.51993 22.57104 22.57638 22.58388 22.62578 22.64072 22.66388 22.68690 22.69576 22.69937 22.75778 22.78053 41.47396 41.49873 41.50201 41.51830 41.53851 41.53867 41.54290 41.55204 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 40 O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.459845 -0.437302 -0.475471 -0.425054 -0.180451 -0.290792 -0.386878 -0.244523 0.214387 -0.163257 -0.384077 -0.300947 0.197409 0.285776 -0.733900 -0.272541 -0.050294 0.366531 0.018293 0.184399 -0.555454 0.383426 -0.522018 -0.533091 0.255737 0.301967 0.318320 0.246458 0.230953 0.240344 0.352006 0.361969 0.381126 0.364097 0.313925 0.280924 0.394613 0.256107 0.233792 0.233334 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 20 21 22 23 24 O O O O O O O O C C C C C C C C C C C C C C C C -0.107839 -0.075333 -0.094345 -0.060957 -0.180451 -0.290792 0.007735 -0.244523 0.214387 0.092480 -0.082110 0.017373 0.197409 0.285776 -0.016145 -0.272541 -0.050294 0.366531 0.018293 0.184399 -0.241528 0.383426 -0.241093 0.190141 0.00000 2.09754470e+00 -1.53374316e+00 -9.01017602e-03 3.28861917e+02 -1.26835307e+01 2.21250381e+02 -1.49549896e+01 -1.14319442e+00 1.24802260e+02 -9.4511 -6.4823 -3.1330 -0.0009 -0.0007 -0.0007 29.1005 45.9490 64.5852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0271 45.9455 64.5724 79.3782 93.7108 123.6208 129.6191 168.6184 187.1407 197.4740 201.3097 204.3541 207.3709 213.0524 231.5542 248.4579 256.5768 276.5232 288.2341 293.9045 310.8500 322.9797 342.7950 348.0897 369.5843 379.6334 405.9005 431.2601 448.7930 465.8090 484.5165 490.1406 518.5597 529.6828 567.4653 590.1847 594.8126 611.4077 612.9538 633.4549 646.7944 676.6301 696.5277 704.4840 729.9662 749.4499 800.9418 823.4488 853.2955 861.2161 890.7750 905.9289 923.7256 924.8335 937.4283 941.3935 959.0152 989.2451 1005.8146 1014.6974 1030.7212 1044.8428 1087.6978 1106.9612 1111.2541 1137.1350 1141.7684 1158.2070 1169.5784 1196.1976 1205.8900 1235.2609 1245.3141 1251.9141 1267.6114 1283.3979 1294.8144 1328.3322 1348.9668 1353.3386 1363.3020 1386.8357 1388.1901 1397.8349 1406.7223 1418.0579 1431.7509 1434.9380 1460.6971 1465.2167 1468.3734 1471.3755 1471.5554 1528.7785 1549.2334 1564.4391 1596.3985 1629.0740 2698.8205 2976.1923 3000.4745 3033.9192 3050.8913 3071.4854 3101.2727 3110.4933 3113.8075 3141.4963 3177.7342 3189.0536 3310.5965 3413.6866 3502.3394 3584.9414 6.0934 6.1975 6.8464 5.7251 4.6511 5.6363 6.7042 6.0488 5.9882 4.5200 2.3131 1.7071 1.8474 2.3833 6.1707 2.7456 4.1085 4.5747 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