Gaussian 09 GINC-KIMIK2075 CBGUSER 000298233 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.1992999999998 0 1 AuxInfo=1/0/N:20,21,18,19,22,14,15,13,10,12,17,16,11,8,9,2,7,5,3,6,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s3;s2s4;s6s10s11;s5s10;s2s13;s7s11;s3s5;s4s7;s16;s16;s17;s17;s1;s10;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25771.inp" -scrdir="/scratch/" chk=000298233.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298233 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 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 9 22 11 14 10 16 11 17 13 16 12 15 17 12 13 23 12 15 24 14 25 26 27 28 29 18 19 20 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.7067 1.43 1.4472 1.7265 1.4281 1.4436 1.4422 1.4537 1.4306 1.4612 1.444 1.4531 1.4274 1.4462 1.4566 1.5438 1.5505 1.1164 1.545 1.548 1.1255 1.5322 1.1142 1.106 1.1093 1.1043 1.108 1.5158 1.5122 1.5121 1.5141 1.1024 1.0969 1.0958 1.1006 1.098 1.0961 1.0968 1.099 1.1013 1.0972 1.096 1.1016 1.1158 1.1 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 6 6 8 8 9 11 10 11 13 1 15 3 3 3 12 12 13 2 2 2 4 4 12 6 6 6 10 10 11 5 5 5 10 10 14 2 2 2 13 13 26 7 7 7 11 11 28 3 3 3 5 5 18 4 4 4 7 7 20 16 16 16 30 30 31 16 16 16 33 33 34 17 17 17 36 36 37 17 17 17 39 39 40 1 1 1 42 42 43 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 22 9 22 22 14 16 17 16 12 17 12 13 23 13 23 23 4 12 15 12 15 15 10 11 24 11 24 24 10 14 25 14 25 25 13 26 27 26 27 27 11 28 29 28 29 29 5 18 19 18 19 19 7 20 21 20 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 106.2457 104.3464 100.0516 121.4393 111.6042 110.5209 113.8738 110.1977 109.5943 109.8849 118.9226 108.4515 106.836 104.417 104.6099 117.7677 109.321 112.7556 108.7384 109.077 105.5158 110.1037 105.1741 117.8448 104.5938 108.8764 110.8274 114.4957 108.7641 109.2163 104.8592 108.2927 103.5695 117.1165 111.5047 110.4045 113.5901 107.6952 101.8456 111.4498 110.9511 110.9 103.9857 108.8377 105.8078 112.0769 115.1672 110.4021 103.3153 110.4168 107.745 110.3789 107.6942 116.4363 102.5831 107.9665 110.055 107.6987 110.8938 116.6688 111.2449 111.2081 111.5326 107.5445 106.9394 108.1685 110.6676 110.8479 111.8521 107.3238 107.368 108.6052 112.331 110.9489 110.5927 107.6165 107.0499 108.1108 111.1403 111.7601 111.1207 108.342 107.3818 106.887 112.3729 113.9342 113.6028 105.1909 105.1776 105.7624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 8 9 22 6 6 6 8 8 8 9 9 9 14 14 14 11 11 11 16 16 16 10 10 10 17 17 17 11 11 11 16 16 16 13 13 13 1 1 1 17 17 17 15 15 15 3 3 3 13 13 13 23 23 23 3 3 3 12 12 12 23 23 23 2 2 2 4 4 4 15 15 15 2 2 2 4 4 4 12 12 12 5 5 5 10 10 10 25 25 25 3 3 3 5 5 5 19 19 19 3 3 3 5 5 5 18 18 18 4 4 4 7 7 7 21 21 21 4 4 4 7 7 7 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 22 22 22 22 22 22 22 22 22 11 11 11 14 14 14 10 10 10 16 16 16 11 11 11 17 17 17 13 13 13 16 16 16 12 12 12 15 15 15 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 42 43 44 42 43 44 42 43 44 4 12 15 13 26 27 12 13 23 5 18 19 2 12 15 7 20 21 10 14 25 3 18 19 10 11 24 11 28 29 4 20 21 6 11 24 6 11 24 6 11 24 5 14 25 5 14 25 5 14 25 6 10 24 6 10 24 6 10 24 7 28 29 7 28 29 7 28 29 2 26 27 2 26 27 2 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 126.0598 -3.3826 -117.7639 59.6115 179.1311 -59.652 171.6841 -68.7963 52.4206 -49.9636 69.556 -169.2271 51.3761 -68.7144 163.7739 56.0683 -67.8612 175.4259 108.6323 -16.8442 -135.5121 26.6505 -91.3792 140.4584 98.5496 -141.9987 -14.0744 28.5049 142.0734 -89.561 16.4196 -109.3395 133.4323 -26.3766 91.6795 -140.2213 -143.7768 93.4153 -26.7323 24.1993 -95.4194 145.9343 -32.5458 -146.3108 84.9254 109.5397 -131.3814 -8.9164 -133.5042 -14.4253 108.0397 -3.126 115.9529 -121.5821 0.2355 120.2817 -111.1993 -118.0148 2.0314 130.5504 113.2054 -126.7484 1.7707 162.1675 45.5255 -76.6938 42.9221 -73.7199 164.0608 -77.6474 165.7106 43.4913 -120.9651 -3.5718 123.7446 -6.0841 111.3092 -121.3744 117.0114 -125.5953 1.7211 97.5944 -140.5403 -16.4254 -20.6175 101.2477 -134.6373 -149.661 -27.7957 96.3193 68.5874 -51.2661 -172.1077 -45.0177 -164.8711 74.2873 -168.1648 71.9817 -48.8599 -36.9796 -155.94 82.6911 73.8698 -45.0905 -166.4595 -161.6011 79.4385 -41.9304 104.2334 -135.2627 -15.301 -145.653 -25.1491 94.8126 -20.2585 100.2454 -139.7929 168.9891 -69.8377 49.4692 56.1839 177.3572 -63.336 -67.5876 53.5856 172.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14583 LenP2D= 45842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.65D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00249 0.00298 0.00526 0.00591 0.00630 0.00675 0.00974 0.01204 0.01355 0.01472 0.01530 0.02579 0.03661 0.03930 0.04208 0.04671 0.04716 0.04778 0.04890 0.05045 0.05329 0.05575 0.05628 0.05758 0.05789 0.05802 0.05851 0.05857 0.05867 0.05880 0.05894 0.06144 0.06190 0.06476 0.07063 0.07130 0.07198 0.07315 0.08135 0.08399 0.08799 0.08969 0.09447 0.09673 0.10389 0.10900 0.11028 0.11182 0.11407 0.11906 0.12616 0.13785 0.14138 0.14548 0.15026 0.15586 0.15668 0.15875 0.15898 0.15983 0.15987 0.16002 0.16005 0.16023 0.16028 0.16064 0.16167 0.16244 0.16249 0.16315 0.16882 0.17982 0.18581 0.19077 0.19918 0.20948 0.22224 0.23536 0.24255 0.26518 0.26687 0.27484 0.28422 0.29359 0.30628 0.30888 0.31185 0.31396 0.31468 0.31835 0.32130 0.32211 0.32286 0.32721 0.32867 0.33043 0.33156 0.33360 0.33507 0.33550 0.33581 0.33594 0.33696 0.33756 0.33829 0.33876 0.33924 0.34007 0.34053 0.34126 0.34145 0.34216 0.34329 0.34456 0.35370 0.36490 0.36960 0.38013 0.38305 0.39079 0.40140 0.41082 0.44476 0.65553 1.01431 RFO step: Lambda=-5.60098436D-08. 1 2 0.00128462 0.00000095 0.00000069 0.00000008 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 R43 R44 R45 R46 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.58983 3.04472 3.07863 3.59147 2.75089 2.78864 2.78350 2.85076 2.78218 2.83013 2.79448 2.80984 2.77199 2.78700 2.80512 2.91747 2.92833 2.08093 2.93006 2.92610 2.09302 2.88806 2.09950 2.09163 2.08081 2.08853 2.07959 2.88688 2.89634 2.87856 2.90172 2.08231 2.08458 2.08590 2.08509 2.08562 2.08532 2.08409 2.08541 2.08191 2.08591 2.08553 2.08419 2.08042 2.07713 2.07574 1.93297 1.87480 1.65637 2.09227 1.92397 1.93314 1.97358 1.88435 1.89532 1.85796 2.00397 1.84597 1.93990 1.80137 1.87897 1.94973 1.91518 1.97506 1.95880 1.91204 1.85896 1.88520 1.83657 2.01293 1.88030 1.90647 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0.00085 0.00082 0.00081 0.00095 0.00095 0.00094 0.00103 0.00103 0.00101 0.00095 0.00096 0.00094 0.00049 0.00054 0.00049 0.00039 0.00045 0.00039 0.00052 0.00058 0.00052 -0.00019 0.00010 0.00015 -0.00013 -0.00036 0.00003 0.00013 -0.00026 0.00036 -0.00004 -0.00002 0.00028 0.00005 -0.00013 0.00007 -0.00008 -0.00013 -0.00002 0.00001 0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00015 -0.00004 0.00019 -0.00022 0.00019 -0.00004 0.00008 -0.00018 -0.00006 0.00006 0.00005 -0.00008 -0.00002 -0.00014 0.00009 0.00010 -0.00009 0.00023 0.00014 -0.00007 -0.00014 -0.00009 0.00008 -0.00003 -0.00006 -0.00004 0.00005 0.00000 -0.00005 0.00001 0.00009 0.00001 0.00008 -0.00012 0.00010 -0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00006 0.00007 0.00001 -0.00007 -0.00010 0.00004 0.00001 -0.00005 0.00024 0.00003 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-0.00093 -0.00100 -0.00001 0.00005 -0.00003 0.00004 0.00010 0.00002 0.00003 0.00009 0.00001 0.00165 0.00171 0.00172 0.00164 0.00170 0.00171 0.00191 0.00198 0.00199 0.00194 0.00203 0.00202 0.00198 0.00207 0.00206 0.00184 0.00193 0.00192 0.00062 0.00058 0.00058 0.00076 0.00073 0.00072 0.00069 0.00065 0.00065 0.00048 0.00058 0.00043 0.00040 0.00050 0.00035 0.00055 0.00065 0.00050 3.58964 3.04483 3.07878 3.59135 2.75053 2.78867 2.78363 2.85049 2.78253 2.83009 2.79446 2.81012 2.77204 2.78686 2.80518 2.91739 2.92820 2.08091 2.93007 2.92614 2.09303 2.88803 2.09951 2.09164 2.08081 2.08854 2.07959 2.88685 2.89636 2.87854 2.90173 2.08232 2.08459 2.08592 2.08508 2.08562 2.08533 2.08409 2.08542 2.08190 2.08590 2.08554 2.08420 2.08046 2.07712 2.07575 1.93293 1.87479 1.65653 2.09223 1.92416 1.93292 1.97376 1.88431 1.89540 1.85778 2.00392 1.84603 1.93995 1.80129 1.87895 1.94959 1.91527 1.97516 1.95871 1.91227 1.85911 1.88513 1.83643 2.01284 1.88038 1.90643 1.93218 1.96500 1.91150 1.86895 1.77968 1.92928 1.91961 2.01984 1.91109 1.90077 1.98838 1.89849 1.83108 1.90133 1.92494 1.91820 1.82804 1.95124 1.88415 1.89931 1.97546 1.92445 1.83607 1.92788 1.87253 1.88952 1.93993 1.99181 1.81439 1.88912 1.91770 1.88818 1.94071 2.00350 1.93599 1.91583 1.92124 1.89321 1.89603 1.90089 1.93152 1.92481 1.91596 1.90043 1.88853 1.90194 1.92395 1.92041 1.90895 1.89692 1.89982 1.91361 1.92020 1.91668 1.93797 1.89849 1.90226 1.88748 1.84475 1.85076 1.83487 1.99230 1.95934 1.96637 2.01637 -0.29826 -2.28015 0.89004 3.01120 -1.18555 2.88405 -1.27798 0.80845 -1.04241 1.07875 -3.11801 1.02519 -1.06885 3.02611 0.93180 -1.19271 3.03869 1.66826 -0.42391 -2.51691 0.03463 -2.00062 2.10167 1.94853 -2.22490 -0.06619 0.40520 2.40998 -1.67308 -0.64732 -2.80443 1.37922 0.39463 2.45592 -1.62653 -2.26596 1.87759 -0.17622 0.55856 -1.49532 2.66825 -0.59767 -2.60311 1.46482 1.37323 -2.80677 -0.72957 -2.90832 -0.80513 1.27207 -0.70314 1.40005 -2.80594 0.65341 2.74811 -1.37932 -1.43212 0.66258 2.81834 2.67901 -1.50947 0.64628 3.10248 1.01433 -1.08753 0.96402 -1.12413 3.05720 -1.08395 3.11109 1.00923 -2.38307 -0.29406 1.85197 -0.30068 1.78833 -2.34882 1.77449 -2.41968 -0.27366 1.29308 -2.86718 -0.76048 -0.71818 1.40475 -2.77174 -2.87933 -0.75640 1.35029 1.01312 -1.07885 3.11213 -0.98867 -3.08064 1.11034 3.12444 1.03247 -1.05973 -1.07876 3.10047 1.00466 0.91977 -1.18418 3.00319 3.06263 0.95868 -1.13714 1.17454 -3.01676 -0.91371 3.13033 -1.06097 1.04208 -0.97445 1.11743 -3.06270 3.12624 -1.06782 1.01882 1.12720 -3.06685 -0.98021 -1.02334 1.06579 -3.13075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.005585 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.441700e-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 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 9 22 11 14 10 16 11 17 13 16 12 15 17 12 13 23 12 15 24 14 25 26 27 28 29 18 19 20 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.8997 1.6112 1.6291 1.9005 1.4557 1.4757 1.473 1.5086 1.4723 1.4976 1.4788 1.4869 1.4669 1.4748 1.4844 1.5439 1.5496 1.1012 1.5505 1.5484 1.1076 1.5283 1.111 1.1068 1.1011 1.1052 1.1005 1.5277 1.5327 1.5233 1.5355 1.1019 1.1031 1.1038 1.1034 1.1037 1.1035 1.1029 1.1035 1.1017 1.1038 1.1036 1.1029 1.1009 1.0992 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 6 6 8 8 9 11 10 11 13 1 15 3 3 3 12 12 13 2 2 2 4 4 12 6 6 6 10 10 11 5 5 5 10 10 14 2 2 2 13 13 26 7 7 7 11 11 28 3 3 3 5 5 18 4 4 4 7 7 20 16 16 16 30 30 31 16 16 16 33 33 34 17 17 17 36 36 37 17 17 17 39 39 40 1 1 1 42 42 43 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 22 9 22 22 14 16 17 16 12 17 12 13 23 13 23 23 4 12 15 12 15 15 10 11 24 11 24 24 10 14 25 14 25 25 13 26 27 26 27 27 11 28 29 28 29 29 5 18 19 18 19 19 7 20 21 20 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.7508 107.4183 94.9033 119.8781 110.2355 110.7605 113.0777 107.9653 108.5939 106.4534 114.8192 105.7664 111.1478 103.2108 107.6572 111.7114 109.7317 113.1627 112.2309 109.5521 106.5107 108.014 105.2275 115.3324 107.7334 109.2326 110.7088 112.5882 109.5182 107.0832 101.9712 110.5387 109.9802 115.7278 109.4927 108.9129 113.9206 108.7762 104.9136 108.9373 110.2938 109.9076 104.7358 111.7939 107.9533 108.8266 113.1911 110.2606 105.1982 110.4623 107.274 108.2598 111.1621 114.123 103.9493 108.2323 109.8844 108.1926 111.1946 114.7891 110.924 109.7737 110.0709 108.4738 108.6357 108.9154 110.671 110.2917 109.7678 108.8851 108.2037 108.9729 110.2325 110.0356 109.3772 108.6859 108.8495 109.6389 110.0107 109.8223 111.0433 108.7735 108.991 108.1462 105.7024 106.0418 105.1224 114.1502 112.2627 112.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 8 9 22 6 6 6 8 8 8 9 9 9 14 14 14 11 11 11 16 16 16 10 10 10 17 17 17 11 11 11 16 16 16 13 13 13 1 1 1 17 17 17 15 15 15 3 3 3 13 13 13 23 23 23 3 3 3 12 12 12 23 23 23 2 2 2 4 4 4 15 15 15 2 2 2 4 4 4 12 12 12 5 5 5 10 10 10 25 25 25 3 3 3 5 5 5 19 19 19 3 3 3 5 5 5 18 18 18 4 4 4 7 7 7 21 21 21 4 4 4 7 7 7 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 22 22 22 22 22 22 22 22 22 11 11 11 14 14 14 10 10 10 16 16 16 11 11 11 17 17 17 13 13 13 16 16 16 12 12 12 15 15 15 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 42 43 44 42 43 44 42 43 44 4 12 15 13 26 27 12 13 23 5 18 19 2 12 15 7 20 21 10 14 25 3 18 19 10 11 24 11 28 29 4 20 21 6 11 24 6 11 24 6 11 24 5 14 25 5 14 25 5 14 25 6 10 24 6 10 24 6 10 24 7 28 29 7 28 29 7 28 29 2 26 27 2 26 27 2 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 115.538 -17.0859 -130.6501 51.1166 172.6535 -67.8062 165.3606 -73.1026 46.4378 -59.605 61.9319 -178.5278 58.7024 -61.2765 173.3539 53.4245 -68.2962 174.1408 95.6125 -24.2707 -144.187 1.9798 -114.6302 120.4199 111.579 -127.5514 -3.8533 23.2731 138.1408 -95.8036 -37.0685 -160.6627 79.038 22.601 140.7068 -93.1919 -129.8432 107.5638 -10.1144 31.992 -85.6879 152.8729 -34.2704 -149.1662 83.9069 78.6933 -160.8023 -41.7876 -166.6127 -46.1082 72.9065 -40.2705 80.234 -160.7513 37.4128 157.4311 -79.0479 -82.0824 37.9359 161.457 153.4729 -86.5088 37.0123 177.7591 58.1201 -62.3055 55.2336 -64.4054 175.169 -62.1224 178.2386 57.813 -136.5018 -16.8143 106.1484 -17.1837 102.5037 -134.5336 101.7281 -138.5845 -15.6218 74.0884 -164.28 -43.5703 -41.1513 80.4803 -158.81 -164.9755 -43.3439 77.3658 57.953 -61.9117 178.2133 -56.7405 -176.6052 63.5197 178.9076 59.0429 -60.8321 -61.9196 177.5275 57.4467 52.5855 -67.9673 171.9518 175.3703 54.8174 -65.2634 67.2612 -172.8808 -52.3846 179.3112 -60.8308 59.6655 -55.8714 63.9866 -175.5171 179.0924 -61.2147 58.3494 64.5608 -175.7462 -56.1822 -58.6646 61.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,14,15,13,10,12,17,16,11,8,9,2,7,5,3,6,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s3;s2s4;s6s10s11;s5s10;s2s13;s7s11;s3s5;s4s7;s16;s16;s17;s17;s1;s10;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.804504 0.000000 4.392930 3.685129 0.000000 3.893948 2.323542 4.473658 0.000000 6.131434 3.267959 2.279919 4.619359 0.000000 1.706695 3.638018 3.236839 2.685951 4.680299 0.000000 3.874593 3.323643 5.871151 2.276930 6.322540 3.625478 0.000000 1.429951 5.969015 4.717405 5.042211 6.714299 2.514569 5.266417 0.000000 1.447203 4.497220 4.394062 4.214719 6.072118 2.496241 3.742189 2.509575 0.000000 3.878612 2.858465 1.442211 3.144162 2.374392 2.351896 4.824884 4.434928 4.132305 0.000000 3.493725 1.428108 3.635806 1.430623 3.987026 2.418997 2.360109 4.724459 3.376695 2.597745 0.000000 2.703103 2.422556 2.398558 2.439905 3.546168 1.427428 3.526640 3.645355 2.760963 1.543815 1.544993 0.000000 5.242573 2.490420 2.365921 3.284271 1.444046 3.646212 5.199883 5.931531 5.387601 1.550515 2.927818 2.649125 0.000000 5.567223 1.443632 3.540299 2.730570 2.412864 4.091687 4.411723 6.545065 5.522334 2.630120 2.406735 2.968545 1.532223 0.000000 3.576765 2.370366 4.822693 2.366947 5.325254 3.218534 1.446233 4.983707 3.063539 4.003929 1.548024 2.649074 4.417505 3.692794 0.000000 5.633664 3.663210 1.453737 5.080179 1.453145 4.457946 6.464982 6.096414 5.402174 2.375093 4.143512 3.324339 2.371574 3.339627 5.290316 0.000000 4.464148 3.152675 5.831579 1.461235 5.938867 3.712729 1.456639 5.731528 4.671140 4.563782 2.363050 3.627481 4.657870 3.815561 2.355185 6.385567 0.000000 5.715781 3.349256 2.438961 5.213876 2.437920 4.807280 6.121778 6.391931 5.111161 3.177329 4.001473 3.489683 3.176133 3.520248 4.777699 1.515828 6.301812 0.000000 6.729004 5.158294 2.395866 6.497356 2.394618 5.630091 7.948380 6.941583 6.552033 3.568409 5.626873 4.672504 3.564469 4.687242 6.775338 1.512212 7.846617 2.574015 0.000000 4.666792 4.539514 6.697559 2.405123 6.993870 4.097622 2.397357 5.748707 5.227153 5.358752 3.569203 4.491155 5.610766 5.006770 3.589132 7.450737 1.512063 7.546636 8.843233 0.000000 5.872926 3.280622 6.572428 2.438281 6.173936 5.011185 2.446942 7.169776 5.897935 5.343883 3.140519 4.612947 5.011620 3.801002 3.092518 6.827097 1.514126 6.625130 8.294787 2.575670 0.000000 1.726511 5.301443 5.783326 3.779078 7.194246 2.631011 3.266031 2.616029 2.612854 4.946642 3.877860 3.702844 6.076562 6.107721 3.644298 6.954952 3.832947 7.001468 8.167442 3.587013 5.320614 0.000000 3.855486 3.796379 2.034355 3.471761 3.110539 2.297317 5.284309 4.131112 4.467450 1.116412 3.302246 2.184087 2.233738 3.433116 4.694766 3.175744 4.896433 4.190184 4.067169 5.395700 5.819611 4.855719 0.000000 2.751288 2.822347 2.352350 3.387409 3.801433 2.108710 3.952652 3.646710 2.293626 2.183548 2.190507 1.125473 3.291039 3.593417 2.802479 3.172742 4.386713 2.992012 4.462262 5.338008 5.309299 4.036449 2.932263 0.000000 5.843403 3.386369 3.073437 3.688122 2.020304 4.160428 5.829913 6.405564 6.203732 2.216310 3.719631 3.457530 1.114172 2.186200 5.253911 3.148676 5.056487 4.176639 4.031647 5.802802 5.371041 6.556267 2.390998 4.238472 0.000000 5.870942 2.068320 4.381423 2.436159 3.290988 4.355133 4.297688 6.868963 6.005936 3.241309 2.708828 3.505400 2.193257 1.106007 3.939714 4.340751 3.372639 4.621673 5.628398 4.417224 3.200334 6.128912 3.788590 4.325425 2.377919 0.000000 6.503292 1.992983 4.049212 3.741634 2.429544 5.096933 5.172672 7.490587 6.294852 3.454436 3.281766 3.858802 2.189442 1.109264 4.350206 3.435529 4.657119 3.405925 4.661921 5.936928 4.362477 7.103561 4.331272 4.271656 2.787779 1.824569 0.000000 4.609260 2.372637 5.320391 3.073244 5.496701 4.230844 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1.103810 2.834338 8.945926 8.773487 7.622336 5.304728 3.841405 4.672500 6.073774 5.064511 6.705660 6.072316 1.791632 1.795745 0.000000 6.824674 5.435439 2.712622 6.157468 2.701014 5.653489 8.008828 6.896468 7.010256 3.406424 5.731156 4.800158 2.969144 4.373044 7.149196 2.181854 7.646636 3.516227 1.103384 8.261188 8.387847 8.370091 3.756233 4.896156 2.467425 4.823920 4.582700 7.601092 7.308991 4.345822 3.838252 3.814125 0.000000 7.178434 5.928446 3.422248 7.150754 2.816153 6.384547 8.695801 7.211901 7.021283 4.351285 6.387359 5.414413 3.828931 5.088364 7.614221 2.177252 8.586527 2.793352 1.103663 9.377125 9.300837 8.912612 5.022840 5.130827 3.711926 5.819478 5.047205 7.962182 7.591334 3.813118 3.117200 2.610436 1.795505 0.000000 6.417777 6.290808 2.661618 6.943787 3.437943 5.685389 8.471668 6.134350 6.620506 3.948030 6.346253 5.089567 4.054839 5.545554 7.593826 2.170450 8.361495 2.865798 1.103505 8.894234 9.314481 8.138478 4.385369 4.956787 3.915105 6.140024 5.845678 8.171076 7.499752 3.852113 2.669958 3.263228 1.787713 1.796587 0.000000 5.922006 5.106939 6.579864 2.754728 7.206306 4.500495 3.403796 6.962638 6.740409 5.276228 4.142793 4.874825 5.902359 5.430882 4.451962 7.679095 2.167622 8.534535 8.631738 1.102855 2.808955 5.242736 4.656225 5.882173 6.199396 4.769176 6.389498 5.011694 5.247472 8.060307 9.024167 9.382108 8.252944 9.522301 9.040379 0.000000 5.576933 5.541024 7.306035 3.411965 7.937703 4.658169 2.688985 6.756038 6.284326 6.069937 4.420008 5.227208 6.824794 6.276375 4.097667 8.383355 2.165641 8.966136 9.535440 1.103549 2.868505 4.429159 5.660061 6.049507 7.350899 5.836895 7.202652 4.647539 4.717943 8.301841 9.430609 9.820183 9.333366 10.398029 9.916742 1.792748 0.000000 4.299765 4.922902 5.750733 2.618401 6.750163 3.151297 2.668604 5.294315 5.295031 4.642275 3.609312 3.949808 5.650198 5.470916 3.745294 6.968781 2.155848 7.599883 8.053903 1.101698 3.510891 3.503786 4.129349 4.873362 6.140143 5.128814 6.517688 4.606839 4.223752 7.035636 7.954857 8.537333 7.875555 8.987498 8.326491 1.793078 1.802439 0.000000 6.707560 4.644198 7.814877 3.442296 7.619277 5.673811 2.785689 8.168768 6.823608 6.407393 4.160799 5.551268 6.585738 5.502848 3.661147 8.495623 2.176294 9.076881 9.690426 2.829957 1.103817 5.981612 6.291370 6.198296 7.169256 5.057774 6.120209 3.522550 4.598391 8.379744 9.803346 9.699037 9.461682 10.349931 10.332076 3.140619 2.679277 3.844005 0.000000 6.897233 4.045600 7.035302 2.739614 6.757018 5.450961 3.441552 8.234908 7.142941 5.565828 3.785350 5.122808 5.538596 4.448353 3.986856 7.694315 2.173735 8.535887 8.698950 2.844996 1.103616 6.529559 5.321312 5.930638 5.906847 3.733036 5.079641 3.940526 5.060728 8.026124 9.294118 9.141643 8.303788 9.366052 9.386182 2.630711 3.263129 3.815118 1.794569 0.000000 6.322790 3.081351 6.762266 2.734917 6.147798 5.159224 2.735207 7.819062 6.177122 5.356067 3.053665 4.591751 5.224648 3.964933 2.821133 7.195456 2.188712 7.783509 8.380657 3.524900 1.102907 6.110319 5.464119 5.119731 5.865228 3.663065 4.440200 2.393365 3.885157 7.135896 8.624278 8.282811 8.177225 8.925729 9.134377 3.823205 3.858948 4.332284 1.796427 1.786768 0.000000 2.440601 5.074327 5.806096 3.870400 6.752752 2.785814 2.366323 3.755422 3.084802 5.077090 3.709561 3.728066 6.209087 6.126243 2.990178 6.805148 3.427874 6.822991 8.177452 3.483370 4.751337 1.100910 5.131306 4.029183 7.062269 6.303916 7.040548 3.949252 2.631941 5.963041 7.084734 7.719604 8.392268 8.982239 8.379099 4.534446 3.588196 2.937572 4.918473 5.579718 5.096105 0.000000 2.444323 6.539289 6.508525 5.586879 7.717776 3.776926 4.157696 3.177912 3.108096 6.156166 5.235575 4.863650 7.420535 7.570547 4.525453 7.483844 5.271873 7.201518 8.828108 5.205498 6.586281 1.099168 6.281168 4.885270 8.290028 7.882743 8.450088 5.431365 3.821493 6.325279 7.226138 8.107931 9.212075 9.612146 8.845508 6.218756 5.216041 4.504201 6.696056 7.426237 6.878302 1.846711 0.000000 2.430593 6.234775 5.788993 4.750051 7.309140 2.951347 3.924574 2.954983 3.783847 5.344446 4.801743 4.331639 6.740973 7.008146 4.539172 7.022287 4.569494 7.087972 8.219241 4.127696 6.042346 1.098432 5.172539 4.730202 7.439536 7.127268 8.014179 5.592288 4.182066 6.391672 7.093243 8.106618 8.425864 9.136971 8.192574 4.982746 4.315649 3.193167 6.269323 6.673976 6.543128 1.826153 1.828991 0.000000 0.3371734 0.2339014 0.1613824 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= 266 266 266 268 268 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14490 LenP2D= 44993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.61D-03 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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1506.00624077695 -1506.09706864920 -0.090827872251 -1506.52383579487 -0.426767145670 -1505.01518607962 1.508649715251 -1506.54466740171 -1.529481322089 -1506.69843811448 -0.153770712775 -1506.71654950827 -0.018111393790 -1506.71912316117 -0.002573652901 -1506.71931165721 -0.000188496034 -1506.71931759543 -0.000005938221 -1506.71937869321 -0.000061097782 -1506.71938087388 -0.000002180671 -1506.71938026188 0.000000612004 -1506.71938132705 -0.000001065174 -1506.71938137992 -0.000000052864 -1506.71938138218 -0.000000002266 -1506.71938138226 -0.000000000083 -1506.71938138244 -0.000000000171 -1506.71938138233 0.000000000102 -1506.71938138 19 1.503143511649e+03 -8.375439372590e+03 2.949193953056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94736286e+00 -6.00884531e-01 1.69312739e-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 41 42 43 44 16 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.098806214 -0.046347226 0.040955394 -0.005534026 -0.007971910 -0.027422730 -0.023006552 0.014038602 0.003278430 -0.005473331 0.002833179 0.024631348 -0.012049859 -0.023113532 0.002478150 0.005685014 -0.021565642 0.040440669 0.016068617 0.020592265 -0.003636871 -0.130334306 0.114610764 0.103189687 -0.029497252 -0.026686362 -0.183411573 0.000665945 0.009015155 0.005979354 -0.002950539 -0.002884226 -0.009145012 0.005916765 -0.009880856 -0.009414102 0.009641322 -0.012698234 0.013163012 0.010014795 -0.009565750 0.004076662 -0.004739125 0.008135005 -0.013899809 -0.005912042 -0.001803848 0.000378582 0.003012601 0.001697467 -0.000051577 0.003699275 0.000028988 -0.013300725 -0.011050400 -0.003009952 0.001639114 0.009307275 0.005431267 0.011404462 0.005160744 -0.011243617 -0.005961556 0.084706807 0.019330889 0.010946983 0.008616605 -0.003688179 -0.008099335 0.007902678 -0.004527537 0.008967487 0.005142057 0.005954671 -0.004912467 -0.001614313 -0.002418071 0.002254773 -0.001389197 0.000966171 0.010391659 -0.006740206 -0.004426112 0.001738517 -0.001665740 -0.007837961 0.001706496 0.001177360 0.000627884 0.001385585 -0.004617745 0.003181516 -0.000770716 -0.002941801 -0.005177778 -0.000858857 0.003109941 0.001125845 0.001345641 0.001123739 -0.003515553 -0.003020417 -0.002395787 0.002082865 -0.004306893 0.003032819 -0.002981658 0.001347188 0.001867858 0.000487399 -0.003347606 -0.002362126 -0.000833607 -0.001532670 0.004400524 0.003226477 -0.000337119 0.001272510 -0.000987070 0.005544741 -0.002297730 0.000944708 -0.001456741 -0.012716439 -0.001249433 -0.000752022 -0.010958524 0.002753326 -0.003651143 -0.010084423 -0.002650330 0.002046007 0.183411573 0.028403131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1506.82664541800 -1506.82665750792 -0.000012089922 -1506.82665705934 0.000000448583 -1506.82665755706 -0.000000497727 -1506.82665763880 -0.000000081736 -1506.82665765444 -0.000000015644 -1506.82665765553 -0.000000001086 -1506.82665765566 -0.000000000135 -1506.82665765567 -0.000000000007 -1506.82665766 9 1.500764229327e+03 -8.230201877889e+03 2.878828282718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.315787 -18.806013 -18.791047 -18.789380 -18.785956 -18.785843 -18.782427 -18.775162 -18.769242 -10.019932 -10.018365 -10.005700 -9.970778 -9.969601 -9.967315 -9.961325 -9.960041 -9.956189 -9.898274 -9.898036 -9.888848 -9.884904 -7.906787 -5.926714 -5.925205 -5.923736 -1.009603 -1.000803 -0.987403 -0.957332 -0.928739 -0.905335 -0.902899 -0.898271 -0.749163 -0.744984 -0.729877 -0.691443 -0.680327 -0.647055 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74109 1.22730 0.97829 1.00509 1.16974 0.53009 1.79701 1.79679 1.79571 0.20891 0.20987 0.20891 0.70179 0.68565 0.68506 0.39155 0.48579 0.33437 1.13241 0.85927 0.94674 0.92138 1.29169 0.97040 1.14748 0.43988 0.17103 0.36487 1.13246 0.85924 0.94904 0.93735 0.96701 1.19585 1.22818 0.21485 0.40237 0.38458 1.13242 0.85924 0.94279 0.94634 1.01905 1.27300 1.11179 0.23209 0.43531 0.34808 1.13244 0.85925 0.94755 0.93950 0.99766 1.23926 1.15988 0.22913 0.41035 0.36295 1.13269 0.85901 0.96604 0.96198 1.28057 0.93282 1.09472 0.48726 0.26632 0.41531 1.13243 0.85930 0.94616 0.92978 1.19354 1.14498 1.06185 0.37740 0.37234 0.26252 1.13290 0.85884 0.98645 1.01695 1.01205 1.09129 1.14676 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0.81431 0.72851 0.67835 0.89336 0.90126 0.93142 0.16210 0.17261 0.22215 1.17432 0.81419 0.73936 0.81439 0.80093 0.91237 0.97297 0.12616 0.18487 0.20748 0.51205 0.20264 0.50473 0.18232 0.51437 0.26579 0.51042 0.27380 0.51076 0.24449 0.51096 0.24131 0.51007 0.21555 0.50941 0.25164 0.50651 0.26785 0.50742 0.27373 0.51054 0.26471 0.50804 0.27423 0.50662 0.26051 0.50761 0.27001 0.50709 0.27293 0.50710 0.24409 0.50766 0.26796 0.50750 0.26750 0.50978 0.24360 0.49222 0.17502 0.50099 0.21755 0.50011 0.21509 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 41 42 43 44 S O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.046991 -0.245156 -0.270919 -0.300107 -0.277988 -0.396718 -0.280285 -0.485998 -0.530297 -0.174737 0.331319 -0.135959 -0.075995 -0.381730 -0.491346 0.353100 0.383302 -0.688805 -0.687101 -0.711973 -0.678288 -0.747025 0.285310 0.312953 0.219843 0.215780 0.244751 0.247730 0.274386 0.238950 0.225634 0.218855 0.224742 0.217732 0.232868 0.222384 0.219976 0.248812 0.224378 0.224992 0.246619 0.332766 0.281456 0.284801 0.00000 1.57873380e+00 -5.21124071e-01 6.80559703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0127 -1.3246 1.7298 4.5660 -132.5548 -129.9074 -143.5434 14.6093 3.3315 -4.0389 2.7804 5.4278 -8.2082 14.6093 3.3315 -4.0389 26.8475 -58.8009 28.4194 57.8588 -69.0001 10.2412 18.8757 -40.3993 18.1805 7.7121 -4474.0571 -3231.3839 -876.9633 -286.3437 5.8747 -191.0297 78.7979 -90.2359 168.4951 -1466.8452 -937.9923 -740.5306 61.7635 -30.6354 -105.0735 0 -1506.8266577 8.413E-9 2.02E-5 2.0671437,4.0354602,-6.102604,10.8616568,2.4769131,-3.0028119 C01 [X(C13H22O8S1)] 1.5787338 -0.5211241 0.6805597 @ 0.000048574 -0.000013675 0.000076361 -0.000006049 0.000005801 0.000037644 0.000037280 -0.000048432 0.000017023 0.000045378 -0.000004568 0.000021804 0.000040481 0.000003486 -0.000021655 -0.000014669 -0.000015698 -0.000050408 -0.000000173 0.000013558 -0.000017040 -0.000023426 0.000001971 0.000009767 -0.000015331 0.000001525 -0.000038032 -0.000065484 0.000002428 -0.000016519 -0.000058497 -0.000040662 -0.000048914 0.000037567 0.000039803 0.000019312 -0.000014562 0.000003801 -0.000009734 -0.000002520 0.000025701 -0.000035114 0.000023782 0.000021604 -0.000004955 -0.000004313 0.000039410 0.000007680 -0.000011674 -0.000000761 0.000042418 -0.000004990 0.000019982 0.000029018 -0.000014890 -0.000014647 0.000015350 -0.000013096 0.000002385 -0.000016723 0.000021081 0.000005459 -0.000005517 -0.000012780 0.000013605 -0.000023400 0.000009388 -0.000002734 -0.000000543 -0.000001645 0.000005940 -0.000003038 0.000007763 -0.000003925 0.000002799 0.000001399 -0.000010200 0.000004708 0.000004310 -0.000003876 0.000004782 -0.000002357 0.000002539 0.000002892 -0.000007652 0.000001721 0.000006919 0.000001030 -0.000014128 -0.000007514 0.000003704 -0.000005257 -0.000007826 -0.000005613 -0.000008000 -0.000007947 0.000003385 0.000012257 -0.000003990 0.000007900 -0.000006853 -0.000004351 -0.000005035 -0.000000890 -0.000010776 0.000004708 -0.000000309 0.000001141 0.000001119 0.000000951 -0.000000701 -0.000001009 -0.000010495 0.000001800 -0.000003579 -0.000006384 -0.000003725 -0.000006860 -0.000001931 0.000000432 -0.000005697 0.000002123 -0.000002697 0.000003706 -0.000014684 0.000032873 0.000001987 -0.000009228 -0.000002024 -0.000002642 0.000011288 0.000008417 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,14,15,13,10,12,17,16,11,8,9,2,7,5,3,6,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s3;s2s4;s6s10s11;s5s10;s2s13;s7s11;s3s5;s4s7;s16;s16;s17;s17;s1;s10;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000298233 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H22O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1992999999998 0 1 AuxInfo=1/0/N:20,21,18,19,22,14,15,13,10,12,17,16,11,8,9,2,7,5,3,6,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s3;s2s4;s6s10s11;s5s10;s2s13;s7s11;s3s5;s4s7;s16;s16;s17;s17;s1;s10;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24293.inp" -scrdir="/scratch/" chk=000298233-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 000298233 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 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000106 0.084562 0.025584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.645865e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2343.7827711281 272 628 272 90 90 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 44 44 44 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 0 0 0 0 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,14,15,13,10,12,17,16,11,8,9,2,7,5,3,6,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s3;s2s4;s6s10s11;s5s10;s2s13;s7s11;s3s5;s4s7;s16;s16;s17;s17;s1;s10;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.974218 0.000000 4.120212 4.153492 0.000000 4.437056 2.430712 4.427914 0.000000 5.448377 3.116318 2.379646 4.605465 0.000000 1.899655 3.735206 3.073677 2.803954 4.389318 0.000000 3.969226 3.511861 5.841844 2.349086 6.063607 3.269783 0.000000 1.611198 6.262245 4.276877 5.677648 6.066389 2.893700 5.492259 0.000000 1.629142 4.602890 4.484110 4.818390 5.154064 2.848794 4.088396 2.804506 0.000000 3.982664 2.961208 1.472966 3.003610 2.353437 2.432035 4.662167 4.607768 4.356302 0.000000 3.786850 1.455709 3.845070 1.472265 3.701083 2.460533 2.394671 5.137746 3.740334 2.574208 0.000000 2.846005 2.456408 2.488770 2.446134 3.077486 1.466872 3.391669 3.911154 3.041512 1.543861 1.550520 0.000000 5.292553 2.518378 2.369425 3.448978 1.478774 3.809462 5.294106 6.031368 5.317250 1.549608 2.936475 2.560239 0.000000 5.751734 1.475685 3.754838 2.914141 2.471489 4.252562 4.674099 6.802979 5.590706 2.606352 2.445568 2.930767 1.528294 0.000000 3.713581 2.407880 5.080132 2.400565 4.924021 3.055146 1.474816 5.284418 3.362644 3.981508 1.548424 2.618442 4.402672 3.764639 0.000000 5.066929 4.241224 1.508556 5.251469 1.486905 4.241066 6.618085 5.296682 4.977194 2.411661 4.404694 3.280693 2.375544 3.723941 5.586181 0.000000 4.804845 3.389743 5.777290 1.497641 5.974010 3.550029 1.484404 6.177720 5.167039 4.415258 2.411765 3.555538 4.906166 4.190446 2.359709 6.625817 0.000000 4.834592 4.817037 2.494163 6.029442 2.442973 4.588956 6.922232 4.974457 4.407911 3.452254 4.924212 3.747393 3.603614 4.692638 5.770204 1.527674 7.243039 0.000000 6.392872 5.473030 2.449075 6.378495 2.491067 5.494594 7.983787 6.387120 6.440151 3.468213 5.729080 4.646673 3.213561 4.639645 7.019657 1.532675 7.826053 2.568414 0.000000 5.076556 4.744682 6.314755 2.447607 6.968536 3.864871 2.436332 6.227393 5.835553 5.049101 3.608212 4.348184 5.800870 5.336377 3.634408 7.403664 1.523269 8.085562 8.502023 0.000000 6.205468 3.672945 6.849562 2.482964 6.589578 4.968305 2.491873 7.639788 6.330007 5.414803 3.261386 4.681780 5.513505 4.428300 3.096412 7.494990 1.535527 8.160272 8.646466 2.576741 0.000000 1.900526 5.724661 5.691483 4.579818 6.944008 2.799619 3.410204 2.885518 2.908796 5.219088 4.350841 3.976634 6.509671 6.667992 3.839235 6.758673 4.361366 6.670165 8.078334 4.266399 5.763632 0.000000 4.290943 3.582493 2.089544 2.868312 3.313630 2.529347 4.754380 4.804730 4.992746 1.101180 2.987728 2.178084 2.226271 3.122983 4.400417 3.281102 4.253557 4.416536 4.042360 4.591386 5.315858 5.261636 0.000000 2.753733 2.690114 2.611129 3.386680 2.872012 2.127787 3.889309 3.799277 2.414359 2.180102 2.154021 1.107578 2.909452 3.316452 2.818600 3.004062 4.353429 3.038071 4.509725 5.264102 5.380328 4.183964 3.071103 0.000000 6.151416 3.441919 2.770631 4.054720 2.131634 4.564689 6.131738 6.739181 6.329691 2.187369 3.859859 3.494288 1.111005 2.161186 5.378069 2.784562 5.537992 4.224293 3.080085 6.281611 6.073378 7.333390 2.442821 3.947546 0.000000 6.221258 2.110499 4.314419 2.636086 3.405160 4.536964 4.684524 7.274026 6.270950 3.019264 2.761512 3.439617 2.158409 1.106842 4.087395 4.525177 3.866083 5.634566 5.285184 4.874646 3.958166 6.909883 3.152761 4.080162 2.377398 0.000000 6.617675 2.055841 4.446320 3.921652 2.609971 5.249446 5.495805 7.668485 6.255827 3.517836 3.344859 3.854960 2.171514 1.101119 4.462863 4.054042 5.076730 4.929774 4.830414 6.310914 5.082335 7.602159 4.122357 4.016103 2.617391 1.807637 0.000000 4.725008 2.371459 5.789742 3.001328 5.191889 4.108062 2.146360 6.299194 4.123077 4.666238 2.173382 3.442995 4.753816 3.820947 1.105201 6.073266 2.847903 6.230820 7.486921 4.282306 3.021846 4.845346 5.160932 3.504016 5.722947 4.164529 4.287318 0.000000 3.026594 3.081377 5.042948 3.265971 5.061456 2.946116 2.094437 4.617601 2.385786 4.207811 2.225022 2.693301 4.801573 4.419762 1.100472 5.517113 3.273453 5.425109 7.019354 4.332522 4.143639 3.306439 4.744278 2.547499 5.845234 4.912181 5.078654 1.809656 0.000000 4.053677 4.298470 2.740202 5.527700 2.675305 4.013388 6.106043 4.428023 3.400553 3.361140 4.291022 3.185732 3.673153 4.509911 4.915593 2.179530 6.599000 1.101911 3.519271 7.498628 7.531826 5.852187 4.383101 2.264789 4.516581 5.483711 4.820243 5.378636 4.456426 0.000000 4.870343 5.746954 2.754990 6.679991 3.405784 4.857429 7.508479 4.649456 4.628459 3.991292 5.659764 4.314366 4.415245 5.625685 6.466898 2.165843 7.868626 1.103115 2.815578 8.561929 8.912068 6.761414 4.811332 3.662349 4.928811 6.497030 5.949529 7.039830 6.026226 1.789247 0.000000 5.804827 5.244999 3.453324 6.779305 2.718702 5.588473 7.661949 5.995922 5.173355 4.305141 5.605425 4.613330 4.112849 5.065466 6.401863 2.170155 7.991463 1.103810 2.834338 8.945926 8.773487 7.622336 5.304727 3.841405 4.672500 6.073774 5.064511 6.705660 6.072316 1.791632 1.795745 0.000000 6.824674 5.435439 2.712622 6.157469 2.701014 5.653490 8.008829 6.896468 7.010256 3.406425 5.731156 4.800159 2.969144 4.373044 7.149196 2.181854 7.646636 3.516227 1.103383 8.261189 8.387848 8.370092 3.756233 4.896156 2.467425 4.823920 4.582700 7.601092 7.308991 4.345821 3.838252 3.814125 0.000000 7.178434 5.928446 3.422247 7.150754 2.816152 6.384546 8.695801 7.211901 7.021283 4.351285 6.387359 5.414412 3.828931 5.088363 7.614221 2.177251 8.586525 2.793352 1.103662 9.377124 9.300836 8.912612 5.022839 5.130827 3.711925 5.819478 5.047205 7.962181 7.591334 3.813118 3.117201 2.610436 1.795503 0.000000 6.417778 6.290808 2.661618 6.943787 3.437943 5.685389 8.471668 6.134350 6.620507 3.948031 6.346254 5.089567 4.054839 5.545554 7.593826 2.170450 8.361494 2.865799 1.103505 8.894234 9.314481 8.138479 4.385369 4.956787 3.915105 6.140024 5.845678 8.171076 7.499752 3.852113 2.669958 3.263228 1.787713 1.796586 0.000000 5.922006 5.106939 6.579864 2.754728 7.206306 4.500495 3.403797 6.962637 6.740409 5.276228 4.142794 4.874825 5.902359 5.430882 4.451962 7.679095 2.167623 8.534535 8.631737 1.102855 2.808956 5.242736 4.656224 5.882173 6.199395 4.769175 6.389498 5.011694 5.247472 8.060307 9.024166 9.382108 8.252944 9.522300 9.040379 0.000000 5.576933 5.541024 7.306036 3.411965 7.937703 4.658169 2.688984 6.756038 6.284326 6.069937 4.420009 5.227209 6.824794 6.276375 4.097667 8.383355 2.165642 8.966136 9.535439 1.103549 2.868506 4.429159 5.660061 6.049507 7.350898 5.836895 7.202652 4.647538 4.717943 8.301841 9.430609 9.820184 9.333367 10.398029 9.916742 1.792749 0.000000 4.299765 4.922902 5.750734 2.618401 6.750163 3.151297 2.668604 5.294316 5.295031 4.642275 3.609312 3.949808 5.650198 5.470915 3.745294 6.968781 2.155848 7.599884 8.053902 1.101698 3.510891 3.503786 4.129349 4.873363 6.140143 5.128814 6.517688 4.606839 4.223752 7.035637 7.954857 8.537333 7.875555 8.987497 8.326491 1.793078 1.802439 0.000000 6.707561 4.644198 7.814877 3.442295 7.619277 5.673811 2.785689 8.168768 6.823608 6.407393 4.160799 5.551269 6.585738 5.502848 3.661147 8.495623 2.176295 9.076881 9.690426 2.829957 1.103817 5.981612 6.291371 6.198296 7.169256 5.057773 6.120209 3.522550 4.598391 8.379744 9.803346 9.699037 9.461683 10.349930 10.332077 3.140620 2.679277 3.844005 0.000000 6.897234 4.045600 7.035303 2.739614 6.757018 5.450961 3.441553 8.234908 7.142941 5.565828 3.785350 5.122808 5.538595 4.448353 3.986856 7.694315 2.173736 8.535887 8.698950 2.844997 1.103617 6.529559 5.321313 5.930639 5.906847 3.733035 5.079641 3.940526 5.060728 8.026124 9.294118 9.141644 8.303788 9.366051 9.386182 2.630711 3.263129 3.815118 1.794569 0.000000 6.322791 3.081351 6.762267 2.734916 6.147799 5.159224 2.735207 7.819062 6.177121 5.356067 3.053665 4.591751 5.224648 3.964934 2.821133 7.195457 2.188711 7.783509 8.380657 3.524901 1.102906 6.110318 5.464120 5.119731 5.865228 3.663066 4.440201 2.393364 3.885157 7.135896 8.624278 8.282811 8.177226 8.925729 9.134378 3.823206 3.858948 4.332284 1.796427 1.786769 0.000000 2.440601 5.074326 5.806096 3.870400 6.752752 2.785814 2.366323 3.755421 3.084802 5.077089 3.709561 3.728066 6.209087 6.126243 2.990178 6.805148 3.427875 6.822990 8.177452 3.483370 4.751338 1.100910 5.131305 4.029183 7.062268 6.303916 7.040548 3.949252 2.631941 5.963041 7.084734 7.719604 8.392268 8.982239 8.379099 4.534446 3.588196 2.937573 4.918473 5.579719 5.096105 0.000000 2.444323 6.539289 6.508526 5.586879 7.717776 3.776926 4.157695 3.177912 3.108096 6.156166 5.235576 4.863650 7.420535 7.570547 4.525453 7.483845 5.271873 7.201518 8.828108 5.205498 6.586281 1.099169 6.281168 4.885270 8.290027 7.882743 8.450088 5.431365 3.821493 6.325279 7.226137 8.107931 9.212076 9.612146 8.845509 6.218757 5.216041 4.504202 6.696057 7.426238 6.878301 1.846711 0.000000 2.430593 6.234775 5.788994 4.750052 7.309140 2.951347 3.924575 2.954983 3.783847 5.344446 4.801744 4.331639 6.740973 7.008146 4.539172 7.022287 4.569495 7.087972 8.219241 4.127696 6.042347 1.098432 5.172539 4.730203 7.439536 7.127269 8.014179 5.592288 4.182066 6.391672 7.093242 8.106618 8.425864 9.136970 8.192574 4.982746 4.315650 3.193168 6.269324 6.673977 6.543129 1.826153 1.828991 0.000000 C13H22O8S 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 0 0 0 0 316.1992999999998 AuxInfo=1/0/N:20,21,18,19,22,14,15,13,10,12,17,16,11,8,9,2,7,5,3,6,4,1/E:(1,2)(3,4)(14,15)/CRV:14.1,15.1/rA:44SOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s3;s2s4;s6s10s11;s5s10;s2s13;s7s11;s3s5;s4s7;s16;s16;s17;s17;s1;s10;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3371734 0.2339014 0.1613824 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= 16290 NPrTT= 81530 LenC2= 14490 LenP2D= 44993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.61D-03 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1506.06763751559 -1506.30400260256 -0.236365086972 -1505.40416646280 0.899836139761 -1506.21281627720 -0.808649814396 -1506.72713219191 -0.514315914712 -1506.79416196679 -0.067029774883 -1506.80104771607 -0.006885749275 -1506.82455514246 -0.023507426394 -1506.82623619631 -0.001681053846 -1506.82640709965 -0.000170903344 -1506.82641918437 -0.000012084713 -1506.82658772265 -0.000168538280 -1506.82658713466 0.000000587990 -1506.82658799612 -0.000000861462 -1506.82658837368 -0.000000377563 -1506.82658877122 -0.000000397537 -1506.82658877846 -0.000000007240 -1506.82658878045 -0.000000001992 -1506.82658878072 -0.000000000273 -1506.82658878079 -0.000000000063 -1506.82658878 20 1.500764629123e+03 -8.230203024745e+03 2.878829035714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448800. 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.44D+02 7.64D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.41D+02 3.76D+00. 132 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.01D+00 1.77D-01. 132 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 4.07D-04 1.63D-03. 89 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.87D-08 1.87D-05. 6 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 6.14D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.30D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 626 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.565 -0.898 205.275 5.452 -0.634 153.961 324.930 12.295 375.767 8.495 -10.110 348.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5194.500S 2018-04-20T19:44:17.000+02:00 -88.31576 -18.80601 -18.79103 -18.78936 -18.78595 -18.78583 -18.78240 -18.77516 -18.76925 -10.01994 -10.01836 -10.00570 -9.97077 -9.96960 -9.96731 -9.96132 -9.96005 -9.95619 -9.89827 -9.89805 -9.88885 -9.88491 -7.90676 -5.92669 -5.92518 -5.92371 -1.00960 -1.00080 -0.98741 -0.95733 -0.92873 -0.90533 -0.90289 -0.89828 -0.74916 -0.74498 -0.72987 -0.69144 -0.68033 -0.64705 -0.63702 -0.62977 -0.60895 -0.58491 -0.57038 -0.54520 -0.51908 -0.51601 -0.48911 -0.47191 -0.46528 -0.45770 -0.44447 -0.44197 -0.43886 -0.43397 -0.42276 -0.41677 -0.40904 -0.40621 -0.39822 -0.39688 -0.39359 -0.38302 -0.37577 -0.37156 -0.36211 -0.35366 -0.34859 -0.34607 -0.34513 -0.33720 -0.33181 -0.32983 -0.32250 -0.31546 -0.30799 -0.30009 -0.28948 -0.27888 -0.27650 -0.27220 -0.26653 -0.26034 -0.25546 -0.23632 -0.23463 -0.22842 -0.22174 -0.21055 -0.13072 -0.06803 -0.01957 0.00548 0.02141 0.03621 0.04667 0.05706 0.05754 0.07247 0.08770 0.08954 0.09366 0.09780 0.09827 0.10392 0.11009 0.11423 0.11951 0.12287 0.12563 0.13194 0.13429 0.13537 0.14774 0.14866 0.14956 0.15498 0.16104 0.16301 0.16936 0.17670 0.17967 0.18065 0.18180 0.18973 0.19455 0.19505 0.19906 0.20065 0.20769 0.21599 0.22192 0.22473 0.22912 0.23543 0.24481 0.25740 0.26459 0.26609 0.27960 0.28276 0.28724 0.29610 0.30613 0.30975 0.31600 0.32508 0.33104 0.33773 0.34604 0.35270 0.35948 0.36661 0.37064 0.37754 0.37960 0.39243 0.39874 0.40874 0.41471 0.41781 0.43054 0.43980 0.44438 0.45872 0.46490 0.47754 0.47868 0.50121 0.50686 0.51201 0.54347 0.57781 0.59755 0.60020 0.61120 0.63047 0.63677 0.66223 0.67820 0.68290 0.70931 0.72294 0.72817 0.75641 0.77125 0.78942 0.80093 0.81109 0.82220 0.83776 0.85879 0.86905 0.86953 0.89839 0.91047 0.91697 0.92561 0.93904 0.94663 0.95918 0.96363 0.97925 0.98680 1.00951 1.01800 1.02358 1.02899 1.03587 1.05334 1.05798 1.06783 1.07541 1.08367 1.08893 1.09697 1.10772 1.11572 1.12152 1.12319 1.13420 1.16141 1.17797 1.18154 1.18793 1.20632 1.21984 1.22355 1.25445 1.26286 1.27076 1.29672 1.30522 1.31800 1.37422 1.42196 1.44670 1.46490 1.49399 1.67939 1.70414 1.76684 1.83021 1.85535 1.87509 5.02917 5.06935 5.10933 7.24872 22.38215 22.44176 22.48696 22.50809 22.55167 22.57320 22.59822 22.61048 22.62851 22.63419 22.63896 22.64675 22.66991 41.38551 41.40302 41.49681 41.52617 41.54200 41.57745 41.59502 41.60117 191.46588 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 41 42 43 44 S O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.047596 -0.245110 -0.270905 -0.300087 -0.278002 -0.396789 -0.280474 -0.486161 -0.530438 -0.174906 0.330654 -0.135696 -0.075512 -0.382015 -0.491286 0.352922 0.383754 -0.688717 -0.687078 -0.712345 -0.678088 -0.747097 0.285339 0.312955 0.219774 0.215861 0.244794 0.247709 0.274397 0.238941 0.225612 0.218846 0.224735 0.217748 0.232877 0.222447 0.220040 0.248873 0.224352 0.224939 0.246531 0.332742 0.281463 0.284805 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 S O O O O O O O O C C C C C C C C C C C C C 1.047596 -0.245110 -0.270905 -0.300087 -0.278002 -0.396789 -0.280474 -0.486161 -0.530438 0.110433 0.330654 0.177259 0.144262 0.078639 0.030820 0.352922 0.383754 -0.005318 -0.011719 -0.020985 0.017734 0.151913 0.00000 -1.22098044e+00 -1.21210254e+00 -5.16362525e-01 2.17564997e+02 -8.98499120e-01 2.05274690e+02 5.45227095e+00 -6.33895724e-01 1.53960776e+02 -8.6566 -5.8085 -0.0018 -0.0009 -0.0009 9.5136 32.0271 32.5962 39.4330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8819 32.5621 39.2766 50.6646 66.2761 86.5351 103.8723 130.3665 141.8150 151.0980 155.4859 167.2661 173.4052 195.7455 204.5119 212.9768 220.3795 228.3093 244.3155 262.3223 276.1377 299.5472 320.7629 322.1416 325.6901 340.9412 348.9115 361.3417 382.5875 396.3805 422.8654 446.0653 456.6936 469.2501 480.1003 531.5763 561.1123 589.7502 597.4307 610.9423 618.8450 691.0385 706.8000 730.9347 740.3106 758.3439 787.5546 818.8627 828.3416 839.9997 876.7997 904.1220 918.6861 921.0331 923.2454 933.1212 943.1991 955.2898 972.6683 979.6572 983.1847 987.1140 991.0814 995.1634 1000.4126 1039.4659 1052.7323 1077.8043 1111.4250 1126.4525 1142.3410 1150.7798 1168.9390 1201.6684 1207.8754 1222.3323 1237.5992 1243.6041 1253.3208 1261.3697 1276.3449 1298.1768 1307.3899 1326.3475 1327.2325 1335.4790 1342.9351 1366.6913 1379.4066 1380.1603 1390.3382 1394.9898 1413.0312 1431.1414 1448.2371 1448.4764 1450.2869 1452.1564 1458.2635 1468.2768 1469.8388 1471.3718 1476.3914 1493.9085 2958.4526 2996.5297 2997.9594 3004.2725 3005.9251 3008.4897 3009.3005 3014.5220 3017.8233 3088.0183 3098.2605 3099.2782 3100.4814 3100.7510 3104.2262 3105.6875 3108.1420 3108.8327 3113.5593 3119.1308 3157.5238 3182.6791 4.4380 5.5023 4.4076 4.4428 4.9025 4.2472 4.2156 3.9486 5.7539 1.0756 4.5824 4.4113 1.0790 4.0720 1.1700 1.1106 1.1439 4.1390 2.9400 3.7948 2.7790 2.7544 3.9676 3.3384 2.7596 5.5032 3.8675 4.8677 3.7106 5.6523 2.9677 4.6492 4.2110 3.5954 3.7899 5.6284 7.3060 8.9539 4.3691 4.6869 5.2383 4.8438 6.2873 8.0790 3.8351 3.5256 5.2244 7.1674 10.8794 4.5911 3.4851 2.5315 1.7009 1.4815 3.3350 3.5546 2.0267 2.5460 3.4323 3.0181 1.3582 1.5030 3.5276 3.0755 1.6468 3.1114 1.7439 3.3047 2.4512 2.1265 1.8445 2.2831 1.7889 2.4244 2.6802 1.5235 2.1297 1.4884 1.8922 1.5577 2.1903 1.3964 1.3767 1.1354 1.4957 1.3173 1.4066 1.2681 1.3093 1.2826 1.2264 1.2250 1.0490 1.0524 1.0806 1.0486 1.0528 1.0497 1.0490 1.0636 1.0666 1.0464 1.0524 1.0719 1.0830 1.0353 1.0355 1.0362 1.0356 1.0656 1.0275 1.0612 1.0813 1.0869 1.1000 1.1004 1.1000 1.1055 1.1000 1.1008 1.0996 1.0994 1.1003 1.1009 1.1080 1.1075 0.0027 0.0034 0.0040 0.0067 0.0127 0.0187 0.0268 0.0395 0.0682 0.0145 0.0653 0.0727 0.0191 0.0919 0.0288 0.0297 0.0327 0.1271 0.1034 0.1539 0.1248 0.1456 0.2405 0.2041 0.1725 0.3769 0.2774 0.3745 0.3200 0.5232 0.3127 0.5450 0.5175 0.4664 0.5147 0.9371 1.3553 1.8348 0.9188 1.0307 1.1820 1.3628 1.8506 2.5431 1.2384 1.1946 1.9092 2.8316 4.3982 1.9086 1.5786 1.2192 0.8458 0.7404 1.6749 1.8235 1.0623 1.3689 1.9132 1.7066 0.7736 0.8628 2.0415 1.7945 0.9710 1.9807 1.1387 2.2618 1.7840 1.5898 1.4181 1.7814 1.4402 2.0627 2.3039 1.3411 1.9218 1.3562 1.7512 1.4603 2.1023 1.3866 1.3864 1.1768 1.5523 1.3843 1.4946 1.3956 1.4678 1.4394 1.3968 1.4045 1.2340 1.2700 1.3353 1.2963 1.3047 1.3042 1.3144 1.3510 1.3577 1.3347 1.3516 1.4094 5.5848 5.4770 5.4834 5.5103 5.5129 5.6825 5.4825 5.6817 5.8022 6.1064 6.2214 6.2279 6.2304 6.2624 6.2451 6.2558 6.2589 6.2606 6.2846 6.3103 6.5083 6.6096 1.4176 3.0846 2.1466 3.5958 0.7741 4.2481 0.8251 0.8388 7.3383 0.2689 2.1642 2.6993 0.0614 0.5526 0.4546 0.9964 0.6114 2.3583 2.7074 0.5249 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