Gaussian 09 GINC-KIMIK2071 CBGUSER 000261795 EM64L-G09RevD.01 8-Mar-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 396.26579999999984 0 1 AuxInfo=1/0/N:25,26,19,20,23,24,17,18,15,16,21,22,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:50SSOOO1O1O1O1OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;;;s3;s4s15;s13s15;s14s16;s1;s2;s9s11s13;s10s12s14;s9;s10;s23;s24;s15;s16;s17;s17;s18;s18;s13;s14;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4420.inp" -scrdir="/scratch/" chk=000261795.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 000261795 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 32 32 16 16 16 16 16 16 16 16 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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 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 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 R47 R48 R49 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 26 26 26 3 5 6 19 4 7 8 20 15 16 21 23 22 24 21 22 17 21 33 18 22 34 16 17 27 18 28 29 30 31 32 35 36 37 38 39 40 25 41 42 26 43 44 45 46 47 48 49 50 1.7146 1.4422 1.4339 1.7177 1.7038 1.4433 1.4395 1.7135 1.4327 1.4307 1.3798 1.465 1.3771 1.4665 1.2211 1.2238 1.4773 1.3919 1.0274 1.4762 1.389 1.0372 1.5505 1.5436 1.1177 1.5457 1.1186 1.122 1.1193 1.1193 1.1182 1.1203 1.1015 1.101 1.1018 1.1012 1.1229 1.5132 1.1044 1.1064 1.5131 1.1039 1.1064 1.1006 1.0985 1.096 1.1015 1.0979 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 21 22 17 17 21 18 18 22 3 3 3 16 16 17 4 4 4 15 15 18 13 13 13 15 15 29 14 14 14 16 16 31 1 1 1 35 35 36 2 2 2 38 38 39 9 9 11 10 10 12 9 9 9 25 25 41 10 10 10 26 26 43 23 23 23 45 45 46 24 24 24 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 13 13 13 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 19 6 19 19 7 8 20 8 20 20 15 16 23 24 21 33 33 22 34 34 16 17 27 17 27 27 15 18 28 18 28 28 15 29 30 29 30 30 16 31 32 31 32 32 35 36 37 36 37 37 38 39 40 39 40 40 11 13 13 12 14 14 25 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 104.7454 103.0009 101.8215 120.7038 112.0831 111.8857 102.6654 105.9188 100.0087 119.2075 112.9164 113.2369 118.3115 118.4688 117.0271 116.7859 119.2581 115.5016 118.3363 118.7716 116.0232 118.9742 103.1557 110.2244 109.95 112.8294 110.9227 109.5963 102.9034 110.9142 109.5971 113.2369 110.4587 109.5473 113.663 107.5748 110.2279 109.3213 108.9205 106.9083 114.5557 110.055 107.2656 108.5107 109.8437 106.2951 113.115 114.1572 114.2741 103.4464 104.9125 105.8855 114.4828 114.5297 112.2053 106.0613 104.7026 103.8244 123.5273 108.544 127.8345 123.3972 109.3282 127.1348 110.05 108.4231 100.0814 113.0165 113.4564 110.9558 109.9708 108.6139 100.0142 112.8924 113.4365 111.0733 111.2062 111.4927 111.5839 106.9229 107.6439 107.7675 111.2601 111.6359 111.5638 107.0093 107.4084 107.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 23 23 21 21 21 24 24 22 22 22 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 3 3 3 17 17 17 27 27 27 3 3 3 16 16 16 27 27 27 4 4 4 15 15 15 28 28 28 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 15 15 15 16 16 16 21 21 23 23 23 22 22 24 24 24 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 15 15 15 35 36 37 35 36 37 35 36 37 16 16 16 38 39 40 38 39 40 38 39 40 16 17 27 15 18 28 11 13 25 41 42 12 14 26 43 44 15 29 30 15 29 30 9 11 9 11 16 31 32 16 31 32 10 12 10 12 4 18 28 4 18 28 4 18 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -11.549 -138.6086 105.34 -42.8608 -160.801 77.1022 68.5802 -49.3599 -171.4568 -152.2371 89.8228 -32.2741 99.1744 -26.5709 -144.4069 -77.4576 159.7249 41.6922 30.9837 -91.8338 150.1336 170.2783 47.4608 -70.5718 -161.0083 78.2789 -42.6499 169.7194 -68.8914 52.1904 6.3701 -170.3464 75.248 -48.8269 -165.0649 -0.7919 175.1826 76.4472 -47.5484 -163.956 98.9664 -139.8544 -23.6328 -51.4929 69.6863 -174.0921 -162.0367 21.4293 -12.4071 171.0589 -83.4934 39.0798 154.3098 68.5235 -168.9033 -53.6733 167.1338 -17.0822 15.9475 -168.2684 -173.1601 67.0441 -56.2416 -54.2405 -174.0363 62.678 69.1626 -50.6332 -173.9189 50.5545 -69.6429 173.8707 -64.17 175.6326 59.1462 171.6947 51.4972 -64.9891 -36.0763 -159.4819 84.7076 79.0264 -44.3792 -160.1897 -157.1874 79.407 -36.4035 -68.4234 50.8081 171.3697 52.9463 172.1778 -67.2606 -179.6148 -60.3833 60.1783 -68.6428 50.8301 171.4265 52.83 172.3029 -67.1007 -179.6927 -60.2198 60.3765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18731 LenP2D= 55184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.47D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00286 0.00358 0.00566 0.00594 0.00607 0.00736 0.00773 0.00855 0.00905 0.01006 0.01097 0.01393 0.01619 0.01814 0.01936 0.02015 0.02220 0.02542 0.02886 0.03484 0.03911 0.04127 0.04554 0.04837 0.05036 0.05208 0.05388 0.05498 0.05564 0.05614 0.05664 0.05691 0.05718 0.05845 0.05860 0.06199 0.06440 0.06748 0.07162 0.07298 0.07508 0.07733 0.08333 0.08444 0.08894 0.09304 0.09426 0.10438 0.11090 0.11279 0.11544 0.11737 0.12628 0.12963 0.13660 0.13799 0.13818 0.15190 0.15794 0.15979 0.15987 0.15997 0.16000 0.16001 0.16003 0.16010 0.16045 0.16122 0.16149 0.16259 0.16338 0.16487 0.17705 0.18887 0.19034 0.19354 0.20876 0.21695 0.21853 0.22202 0.22701 0.22891 0.23416 0.24181 0.24767 0.24934 0.25203 0.25271 0.25990 0.27045 0.27830 0.28077 0.28466 0.28600 0.30524 0.31029 0.31050 0.31400 0.31540 0.31626 0.31682 0.31739 0.31798 0.31945 0.32047 0.32971 0.32987 0.33129 0.33186 0.33231 0.33350 0.33501 0.33524 0.33544 0.33611 0.33620 0.33845 0.33930 0.34030 0.34079 0.34118 0.34179 0.34281 0.35306 0.36251 0.37026 0.38620 0.40463 0.41655 0.42225 0.43144 0.47177 0.47968 0.49451 0.51796 0.53636 0.78502 0.91902 0.95768 0.98730 0.99759 1.01815 1.22401 RFO step: Lambda=-5.84366129D-07. 1 2 3 0.00229234 0.00000279 0.00000000 0.00000168 0.00000012 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 R43 R44 R45 R46 R47 R48 R49 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 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 3.60603 3.06867 3.05365 3.58133 3.61131 3.05454 3.06724 3.58103 2.79373 2.79268 2.64203 2.81825 2.64226 2.82122 2.39223 2.39196 2.76581 2.59257 1.93075 2.76550 2.59270 1.93043 2.93314 2.91511 2.09732 2.91501 2.09770 2.09120 2.08197 2.08212 2.09090 2.08469 2.07756 2.07564 2.07572 2.07752 2.08485 2.89299 2.08645 2.08211 2.89375 2.08639 2.08258 2.08406 2.08578 2.09030 2.08623 2.08602 2.09081 1.87625 1.87671 1.68007 2.09110 1.95054 1.94016 1.87497 1.87280 1.68051 2.09395 1.93950 1.95213 1.97029 1.96409 2.02489 2.02661 2.14533 2.07126 2.06586 2.14359 2.07329 2.06573 1.82263 1.91820 1.91412 1.99271 1.90932 1.90483 1.82224 1.91924 1.91377 1.99233 1.90964 1.90459 1.95891 1.91861 1.88637 1.89320 1.91268 1.89311 1.95917 1.88583 1.91891 1.91223 1.89382 1.89288 1.82094 1.84278 1.83530 1.99141 1.98584 1.96717 1.83494 1.84321 1.82321 1.96678 1.98478 1.99092 2.16956 1.91696 2.19667 2.17186 1.91749 2.19379 1.94019 1.89357 1.80266 1.94821 1.95578 1.91734 1.92516 1.89194 1.81084 1.95043 1.95925 1.92026 1.93251 1.93491 1.91477 1.90209 1.89041 1.88804 1.94029 1.93435 1.91370 1.89361 1.89314 1.88747 0.41733 -1.85612 2.42775 -1.12229 3.05633 0.97254 0.82700 -1.27756 2.92183 -3.06925 1.10937 -0.97442 1.86114 -0.41235 -2.42373 -0.98966 -3.07303 1.10487 0.95540 -1.12797 3.04993 -2.93576 1.26405 -0.84124 -2.59697 1.54157 -0.55252 2.59997 -1.53869 0.55552 -0.03200 3.10711 1.47687 -0.67173 -2.70590 0.15901 -2.99269 1.57756 -0.56308 -2.60391 2.02436 -2.15013 -0.08685 -1.07538 1.03332 3.09659 -3.12005 0.01902 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0.00028 0.00022 0.00032 -0.00017 -0.00023 -0.00013 0.00003 -0.00044 0.00048 0.00002 0.00021 0.00019 0.00016 0.00017 0.00015 0.00012 0.00007 0.00053 0.00010 0.00057 0.00059 0.00057 0.00065 0.00060 0.00059 0.00066 0.00029 0.00027 0.00035 -0.00035 -0.00038 -0.00039 -0.00041 -0.00044 -0.00045 -0.00021 -0.00023 -0.00025 0.00026 0.00026 0.00031 0.00027 0.00026 0.00032 0.00024 0.00023 0.00029 0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 0.00004 0.00004 0.00005 -0.00025 -0.00025 -0.00029 -0.00023 -0.00023 -0.00027 -0.00028 -0.00028 -0.00032 -0.00012 0.00010 0.00000 -0.00014 0.00055 -0.00001 -0.00001 -0.00013 -0.00018 -0.00010 -0.00006 0.00018 0.00001 0.00024 0.00000 -0.00012 0.00006 0.00005 0.00000 0.00002 0.00009 0.00002 0.00018 0.00001 0.00002 0.00015 0.00002 0.00001 0.00006 0.00000 0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00020 0.00008 -0.00040 -0.00009 0.00002 0.00013 0.00058 -0.00020 -0.00036 -0.00024 -0.00001 0.00023 -0.00011 -0.00015 0.00014 0.00003 -0.00008 -0.00001 0.00009 0.00011 -0.00009 -0.00003 -0.00035 0.00012 -0.00022 0.00024 -0.00002 0.00019 0.00040 -0.00004 -0.00004 -0.00017 -0.00014 0.00000 0.00004 -0.00003 0.00010 0.00014 -0.00015 -0.00011 0.00004 0.00000 0.00005 -0.00013 0.00000 0.00003 -0.00016 0.00001 0.00003 0.00005 0.00006 -0.00001 -0.00002 0.00010 -0.00005 0.00011 -0.00020 0.00006 0.00004 0.00011 -0.00015 0.00006 -0.00008 0.00001 -0.00006 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00013 -0.00004 -0.00022 0.00001 0.00008 0.00002 -0.00008 0.00003 0.00009 0.00002 -0.00005 -0.00001 0.00007 0.00011 -0.00001 0.00009 -0.00015 -0.00013 0.00114 0.00107 0.00106 0.00108 0.00110 0.00109 0.00112 0.00113 0.00113 0.00115 0.00116 0.00116 -0.00088 -0.00084 -0.00089 0.00294 0.00278 0.00269 0.00342 0.00326 0.00317 0.00328 0.00312 0.00303 -0.00102 -0.00116 -0.00133 -0.00244 -0.00242 -0.00247 0.00029 -0.00182 0.00042 0.00045 0.00043 0.00087 -0.00050 -0.00077 -0.00083 -0.00072 0.00070 0.00089 0.00079 0.00081 0.00100 0.00091 0.00144 -0.00071 0.00133 -0.00082 -0.00046 -0.00059 -0.00053 -0.00070 -0.00083 -0.00076 0.00081 -0.00058 0.00105 -0.00034 -0.00052 -0.00065 -0.00042 -0.00047 -0.00060 -0.00037 -0.00007 -0.00020 0.00003 0.00008 0.00000 0.00013 0.00029 0.00021 0.00035 0.00001 -0.00008 0.00006 -0.00028 -0.00023 -0.00019 0.00010 0.00015 0.00019 -0.00021 -0.00016 -0.00012 0.00014 0.00013 0.00020 0.00011 0.00010 0.00016 0.00010 0.00009 0.00016 0.00009 0.00033 0.00023 0.00013 0.00037 0.00027 0.00023 0.00046 0.00037 -0.00018 0.00005 -0.00015 0.00007 0.00072 0.00000 -0.00007 -0.00001 -0.00013 -0.00019 0.00000 0.00015 -0.00003 0.00025 0.00000 -0.00008 0.00004 -0.00003 -0.00001 -0.00001 0.00008 0.00003 0.00013 -0.00005 0.00000 0.00013 0.00005 0.00000 0.00002 0.00000 0.00004 -0.00009 0.00005 -0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00004 0.00025 -0.00025 0.00005 0.00002 -0.00015 0.00009 0.00052 -0.00013 -0.00068 -0.00025 0.00022 0.00023 0.00003 -0.00001 0.00005 -0.00007 -0.00008 -0.00002 0.00011 0.00003 -0.00009 0.00005 -0.00025 0.00013 -0.00001 0.00012 -0.00001 0.00001 0.00040 -0.00002 0.00001 -0.00016 -0.00013 -0.00007 0.00000 0.00005 0.00010 0.00007 -0.00016 -0.00006 0.00017 -0.00002 0.00004 -0.00019 -0.00003 0.00002 0.00000 -0.00007 0.00008 -0.00021 0.00026 -0.00006 -0.00005 0.00032 -0.00018 0.00013 -0.00041 0.00021 0.00002 0.00011 -0.00014 0.00001 0.00003 -0.00005 -0.00010 0.00002 0.00007 -0.00003 0.00002 0.00003 0.00016 -0.00006 -0.00016 0.00004 -0.00001 0.00002 -0.00009 0.00002 0.00009 0.00003 -0.00005 0.00000 0.00004 0.00007 -0.00002 0.00013 -0.00009 -0.00013 0.00004 0.00002 -0.00003 0.00188 0.00215 0.00222 0.00214 0.00241 0.00248 0.00211 0.00238 0.00244 -0.00166 -0.00161 -0.00156 0.00306 0.00279 0.00249 0.00339 0.00312 0.00282 0.00346 0.00319 0.00289 -0.00125 -0.00132 -0.00140 -0.00134 -0.00131 -0.00140 0.00063 -0.00193 0.00064 0.00073 0.00065 0.00037 -0.00054 -0.00080 -0.00091 -0.00082 0.00098 0.00111 0.00112 0.00064 0.00077 0.00078 0.00146 -0.00114 0.00180 -0.00081 -0.00026 -0.00040 -0.00036 -0.00053 -0.00067 -0.00064 0.00088 -0.00005 0.00115 0.00023 0.00007 -0.00007 0.00023 0.00013 -0.00001 0.00029 0.00022 0.00008 0.00038 -0.00027 -0.00038 -0.00026 -0.00012 -0.00023 -0.00011 -0.00020 -0.00031 -0.00019 -0.00002 0.00003 0.00012 0.00037 0.00041 0.00051 0.00003 0.00007 0.00017 0.00017 0.00017 0.00024 0.00011 0.00010 0.00017 0.00014 0.00013 0.00020 -0.00016 0.00008 -0.00006 -0.00010 0.00013 0.00000 -0.00005 0.00018 0.00005 3.60586 3.06871 3.05349 3.58140 3.61203 3.05455 3.06717 3.58102 2.79360 2.79249 2.64202 2.81839 2.64223 2.82147 2.39223 2.39188 2.76585 2.59253 1.93074 2.76549 2.59277 1.93046 2.93327 2.91506 2.09733 2.91514 2.09775 2.09120 2.08200 2.08212 2.09094 2.08460 2.07762 2.07563 2.07575 2.07747 2.08487 2.89297 2.08643 2.08210 2.89367 2.08637 2.08257 2.08406 2.08578 2.09033 2.08621 2.08604 2.09085 1.87650 1.87647 1.68011 2.09112 1.95039 1.94025 1.87549 1.87267 1.67983 2.09369 1.93972 1.95236 1.97031 1.96409 2.02495 2.02655 2.14525 2.07124 2.06598 2.14362 2.07320 2.06578 1.82238 1.91833 1.91411 1.99283 1.90932 1.90483 1.82264 1.91921 1.91377 1.99217 1.90950 1.90452 1.95891 1.91865 1.88647 1.89327 1.91252 1.89305 1.95934 1.88581 1.91895 1.91204 1.89380 1.89290 1.82094 1.84272 1.83538 1.99120 1.98610 1.96710 1.83489 1.84353 1.82302 1.96691 1.98438 1.99113 2.16958 1.91707 2.19653 2.17187 1.91753 2.19374 1.94009 1.89359 1.80273 1.94818 1.95581 1.91737 1.92531 1.89188 1.81068 1.95047 1.95924 1.92028 1.93243 1.93493 1.91486 1.90212 1.89036 1.88804 1.94033 1.93442 1.91368 1.89374 1.89306 1.88734 0.41737 -1.85610 2.42772 -1.12041 3.05848 0.97476 0.82914 -1.27515 2.92431 -3.06715 1.11175 -0.97198 1.85948 -0.41396 -2.42529 -0.98659 -3.07024 1.10736 0.95879 -1.12485 3.05275 -2.93230 1.26724 -0.83834 -2.59823 1.54025 -0.55392 2.59862 -1.54001 0.55412 -0.03137 3.10519 1.47751 -0.67101 -2.70525 0.15938 -2.99323 1.57676 -0.56398 -2.60473 2.02535 -2.14902 -0.08573 -1.07474 1.03408 3.09737 -3.11858 0.01788 -0.01838 3.11808 -2.01043 0.09989 2.16278 1.09354 -3.07933 -1.01644 3.14071 -0.01207 0.03659 -3.11619 -3.13733 1.04955 -1.08988 -1.04192 -3.13822 1.00553 1.09824 -0.99806 -3.13749 0.94585 -1.17754 3.04186 -1.09494 3.06486 1.00108 3.04564 0.92225 -1.14153 -0.94729 -3.04243 1.17712 1.09401 -1.00113 -3.06476 -3.04702 1.14102 -0.92261 -1.14241 0.97097 3.05522 0.97444 3.08782 -1.11111 3.13345 -1.03635 1.04790 -1.08544 1.02232 3.10463 1.02058 3.12834 -1.07254 -3.09544 -0.98768 1.09463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000039 0.009033 0.002292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.632559e-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 R47 R48 R49 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 26 26 26 3 5 6 19 4 7 8 20 15 16 21 23 22 24 21 22 17 21 33 18 22 34 16 17 27 18 28 29 30 31 32 35 36 37 38 39 40 25 41 42 26 43 44 45 46 47 48 49 50 1.9082 1.6239 1.6159 1.8952 1.911 1.6164 1.6231 1.895 1.4784 1.4778 1.3981 1.4914 1.3982 1.4929 1.2659 1.2658 1.4636 1.3719 1.0217 1.4634 1.372 1.0215 1.5521 1.5426 1.1099 1.5426 1.1101 1.1066 1.1017 1.1018 1.1065 1.1032 1.0994 1.0984 1.0984 1.0994 1.1033 1.5309 1.1041 1.1018 1.5313 1.1041 1.1021 1.1028 1.1037 1.1061 1.104 1.1039 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 21 22 17 17 21 18 18 22 3 3 3 16 16 17 4 4 4 15 15 18 13 13 13 15 15 29 14 14 14 16 16 31 1 1 1 35 35 36 2 2 2 38 38 39 9 9 11 10 10 12 9 9 9 25 25 41 10 10 10 26 26 43 23 23 23 45 45 46 24 24 24 48 48 49 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 13 13 13 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 19 6 19 19 7 8 20 8 20 20 15 16 23 24 21 33 33 22 34 34 16 17 27 17 27 27 15 18 28 18 28 28 15 29 30 29 30 30 16 31 32 31 32 32 35 36 37 36 37 37 38 39 40 39 40 40 11 13 13 12 14 14 25 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 107.5012 107.5276 96.2608 119.8114 111.7579 111.163 107.4279 107.3036 96.286 119.9744 111.1254 111.8487 112.8892 112.5343 116.0177 116.1163 122.9183 118.6744 118.3653 122.8184 118.7906 118.3576 104.429 109.9046 109.6709 114.1736 109.3962 109.1385 104.4066 109.9641 109.6507 114.1521 109.4142 109.1248 112.2373 109.928 108.0811 108.4722 109.5882 108.4673 112.2519 108.0502 109.9457 109.5628 108.5081 108.454 104.332 105.5838 105.1549 114.0996 113.7803 112.7103 105.1344 105.6082 104.4621 112.688 113.7198 114.0716 124.3064 109.8335 125.86 124.4381 109.8642 125.6949 111.1649 108.4937 103.2849 111.6243 112.0581 109.8556 110.3033 108.4004 103.7534 111.7516 112.2568 110.0227 110.7248 110.8619 109.7085 108.9815 108.3124 108.1768 111.1704 110.83 109.6468 108.4958 108.4692 108.144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 23 23 21 21 21 24 24 22 22 22 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 3 3 3 17 17 17 27 27 27 3 3 3 16 16 16 27 27 27 4 4 4 15 15 15 28 28 28 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 15 15 15 16 16 16 21 21 23 23 23 22 22 24 24 24 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 15 15 15 35 36 37 35 36 37 35 36 37 16 16 16 38 39 40 38 39 40 38 39 40 16 17 27 15 18 28 11 13 25 41 42 12 14 26 43 44 15 29 30 15 29 30 9 11 9 11 16 31 32 16 31 32 10 12 10 12 4 18 28 4 18 28 4 18 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 23.911 -106.348 139.0999 -64.3026 175.1148 55.7225 47.3837 -73.199 167.4087 -175.8552 63.5622 -55.8301 106.6352 -23.6258 -138.8697 -56.7031 -176.0717 63.3042 54.7407 -64.628 174.748 -168.2066 72.4248 -48.1993 -148.7955 88.3253 -31.6569 148.9671 -88.1606 31.829 -1.8337 178.0244 84.6186 -38.4876 -155.0367 9.1106 -171.4684 90.3878 -32.2619 -149.1928 115.9875 -123.1931 -4.9763 -61.6147 59.2047 177.4215 -178.7655 1.0899 -1.1563 178.6991 -115.1742 5.7462 123.9388 62.6856 -176.3939 -58.2013 179.8992 -0.6887 2.0306 -178.5574 -179.76 60.1391 -62.4588 -59.7053 -179.8062 57.5959 62.912 -57.1889 -179.7868 54.2087 -67.4466 174.3007 -62.7284 175.6163 57.3636 174.5139 52.8586 -65.3941 -54.2749 -174.3202 67.4368 62.6612 -57.3841 -175.6271 -174.5832 65.3715 -52.8715 -65.4654 55.623 175.0377 55.8251 176.9135 -63.6718 179.5256 -59.386 60.0287 -62.1821 58.5704 177.8852 58.4807 179.2332 -61.452 -177.3526 -56.6 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 0 396.26579999999984 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2.875530 4.569772 1.476151 2.585409 1.545665 3.959039 0.000000 1.717676 7.144415 2.664016 5.669626 2.625442 2.615822 7.411935 7.247977 7.095296 5.343035 7.324787 3.065580 5.373783 4.776761 3.616579 4.523513 4.701861 4.306555 0.000000 7.454784 1.713514 5.970255 2.617996 7.297793 8.218154 2.635375 2.637127 4.985845 6.116044 3.075837 6.676622 4.818627 4.948076 4.767754 3.883604 4.563867 4.788565 8.263699 0.000000 5.187887 4.149038 3.946702 3.455016 5.255876 5.329468 5.508791 3.975403 1.379783 7.408677 1.221085 6.642355 1.391894 5.911132 3.423606 3.432316 2.475853 4.930113 6.570923 4.046307 0.000000 4.651339 4.621079 3.975301 3.579426 4.680332 5.976008 4.155898 5.308095 7.468717 1.377120 6.600624 1.223838 5.889537 1.388989 3.405512 3.292187 4.738213 2.466185 4.176208 5.856227 6.516693 0.000000 7.182211 5.355536 5.901130 5.321937 7.482822 6.999631 6.791732 4.667259 1.465021 9.474846 2.738060 8.746389 3.609854 7.710665 5.645794 5.282356 4.883679 6.576171 8.507277 5.099422 2.426353 8.552095 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2.489393 3.415882 5.419190 3.333946 4.548913 2.826625 3.455635 2.206366 1.118642 2.864874 2.190311 4.984767 3.995575 2.904993 4.325676 4.406172 6.611753 5.617654 6.707920 3.137400 0.000000 3.068610 5.356907 2.783261 3.775692 2.359902 3.716737 6.197368 5.794344 4.344198 5.952863 3.767960 4.857447 2.107703 5.292554 2.188070 3.537397 1.122012 4.763521 4.551122 5.526507 3.291882 5.144471 5.647250 6.465274 6.007954 5.687510 2.466646 3.894257 0.000000 4.351572 3.811804 3.395227 2.414068 3.846840 5.116629 4.726444 4.452617 3.932210 5.456375 2.517561 4.972112 2.139818 4.628164 2.180826 2.811057 1.119312 4.214894 5.576441 3.756714 2.591505 4.816828 4.968592 6.253094 5.394245 5.651707 2.547919 3.217530 1.800637 0.000000 3.693739 4.327813 2.504646 3.374289 4.462993 4.577404 4.460117 4.263468 5.879823 3.978723 5.793310 2.579938 4.756494 2.136574 2.703471 2.177233 4.197841 1.119270 3.399550 5.819647 5.342204 2.644580 6.991298 5.012002 8.199100 5.483659 2.885571 2.646387 4.838296 4.701124 0.000000 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5.722286 5.098701 4.164241 8.514174 8.141974 3.078598 10.515322 2.187405 11.295846 1.103985 3.733040 6.458006 5.468504 6.085898 5.026660 6.070455 7.100756 4.432876 3.679978 4.217996 5.219512 8.085475 9.556923 8.464549 10.459447 11.083143 2.545433 3.115810 10.894013 11.455787 12.313964 0.000000 5.385267 7.915616 6.032963 6.199192 3.883653 6.673506 7.934302 8.915908 10.087854 2.735159 8.950149 4.232891 7.888214 4.512574 5.583898 6.170431 6.510603 5.791810 5.888358 8.513295 8.901819 3.703889 11.304097 2.183031 12.027925 1.103875 4.505369 7.249713 6.330974 6.583978 6.011926 6.623136 8.211995 4.451579 5.298897 6.004770 6.909472 7.883074 9.511614 8.626271 11.111351 11.973421 3.110411 2.535286 11.506247 12.303293 12.996692 1.791795 0.000000 5.482972 9.193986 6.503784 7.449426 4.163043 6.718169 9.236377 10.004930 10.972116 3.438757 10.144617 4.255875 8.759202 5.370123 6.448615 7.115302 7.485717 6.546837 5.529644 9.976435 9.909169 4.213515 12.286522 2.169870 13.065140 1.106411 5.467137 8.118675 7.212037 7.777341 6.477974 7.409009 8.892570 5.580547 4.983592 5.359879 6.611088 9.445503 10.987824 10.028535 12.194926 12.857468 2.542339 2.556831 12.634540 13.236759 14.075966 1.793553 1.789791 0.000000 0.2270097 0.1114127 0.0829282 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= 309 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18213 LenP2D= 53232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.66D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2126.22190478399 -2126.20636694503 0.015537838961 -2126.98549010829 -0.779123163264 -2126.95584702388 0.029643084405 -2127.27802667835 -0.322179654470 -2127.34532844624 -0.067301767885 -2127.34898484342 -0.003656397183 -2127.35030756864 -0.001322725215 -2127.35036468076 -0.000057112127 -2127.35037188940 -0.000007208640 -2127.35038433940 -0.000012449992 -2127.35038568029 -0.000001340898 -2127.35038545547 0.000000224823 -2127.35038679064 -0.000001335172 -2127.35038687752 -0.000000086877 -2127.35038687993 -0.000000002408 -2127.35038688015 -0.000000000225 -2127.35038688026 -0.000000000106 -2127.35038688019 0.000000000071 -2127.35038688 19 2.122821812132e+03 -1.146387279287e+04 3.987819971285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. 2.94661829e-01 -7.70477816e-01 4.05527746e-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 45 46 47 48 49 50 16 16 8 8 8 8 8 8 8 8 8 8 7 7 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 1 1 0.054820673 -0.071304100 -0.073205466 -0.024152224 0.039514839 0.104338344 -0.023323189 -0.025327330 -0.037517141 0.014163098 0.027841657 0.043203943 0.043941751 -0.015655524 0.186802428 -0.120296251 0.143060669 -0.063236208 0.152272970 -0.113427873 -0.022159381 -0.116182884 0.037012360 -0.154469919 0.002813796 0.013755232 -0.008953451 -0.004533113 -0.015235374 -0.001045291 0.003311618 -0.051843664 0.029707473 0.006754531 0.059061062 -0.006534400 0.010979137 -0.017929705 -0.004164566 -0.007601944 0.010343200 0.009066845 -0.001658683 -0.015658989 0.011975377 0.000465838 0.013683523 -0.009779097 -0.000211873 0.005196240 0.023768847 0.005061129 -0.000254521 -0.021579473 0.080396508 -0.014399119 -0.049383029 -0.053872731 -0.012677932 0.079393605 0.006639765 0.056815870 -0.018978029 -0.013988456 -0.059564777 -0.010337568 -0.001065774 0.001669473 -0.011576970 0.005435505 -0.009263765 -0.000944188 -0.004303052 -0.000388002 0.009793382 -0.002827066 0.008632147 0.007301865 -0.008023317 -0.002451713 -0.000362329 0.006826664 0.002978848 0.001576133 0.000046270 -0.008700744 -0.007966706 -0.003160842 0.008517906 -0.008075868 -0.001707552 -0.008751564 0.005303297 0.001068441 0.003845601 0.007346921 -0.004830479 -0.001668224 0.002456164 0.004579685 0.005992516 -0.002474317 -0.012037905 0.003969844 0.008615879 -0.007573461 0.006271592 0.007647829 -0.011488884 0.002453851 0.002925257 0.009220839 0.000799192 -0.007986810 0.005105323 -0.002255722 -0.011707084 0.008913394 -0.000573031 -0.014060035 -0.003156307 -0.001029697 -0.000344052 -0.004895725 -0.006488430 0.002698367 0.002311286 0.000875222 0.001773624 0.004685719 0.006644976 0.002595555 0.001485268 -0.002299507 0.000507022 -0.000776174 0.004285238 -0.002347833 -0.005281574 -0.003135853 -0.001981043 0.000548511 0.001345854 -0.001692152 -0.000693206 -0.005097354 0.001602041 0.005794950 0.000815601 0.002462206 0.186802428 0.038466176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2127.53316722147 -2127.53319133857 -0.000024117100 -2127.53318964388 0.000001694686 -2127.53319155711 -0.000001913229 -2127.53319172925 -0.000000172139 -2127.53319179313 -0.000000063877 -2127.53319180008 -0.000000006949 -2127.53319180155 -0.000000001471 -2127.53319180162 -0.000000000072 -2127.53319180162 0.000000000001 -2127.53319180 10 2.119505624920e+03 -1.118698817636e+04 3.852505794871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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 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1.15908 0.83126 0.82077 0.69282 0.97691 1.04410 1.11339 0.13351 0.22889 0.34519 1.17447 0.81392 0.74406 0.58619 0.94328 0.74190 0.85549 0.12121 0.01689 0.08068 1.17446 0.81392 0.74386 0.58572 0.94329 0.74237 0.85573 0.12072 0.01637 0.08097 1.17427 0.81420 0.72887 0.66394 0.80190 0.97021 0.88176 0.03193 0.24220 0.11728 1.17427 0.81420 0.72885 0.66327 0.80248 0.97015 0.88149 0.03172 0.24262 0.11686 1.17432 0.81414 0.74036 0.83490 0.90251 1.00486 0.77830 0.17266 0.21937 0.11290 1.17432 0.81414 0.73996 0.83585 0.89895 1.00512 0.78192 0.17202 0.22009 0.11450 1.17452 0.81437 0.80219 0.12703 0.83594 0.83882 0.79495 0.05779 0.09413 0.12292 1.17451 0.81437 0.80203 0.12746 0.83402 0.84019 0.79548 0.07116 0.08837 0.12188 1.17445 0.81420 0.75173 0.60143 0.71963 0.91275 0.93817 0.04658 0.15075 0.14124 1.17445 0.81419 0.75082 0.60552 0.74381 0.88844 0.93849 0.09981 0.13736 0.10391 1.17423 0.81440 0.72809 0.67240 0.89445 0.92760 0.89611 0.16715 0.21869 0.17106 1.17422 0.81437 0.72624 0.68565 0.93285 0.91272 0.87466 0.21987 0.19545 0.13889 0.50515 0.19752 0.50488 0.19658 0.51096 0.23494 0.50438 0.23125 0.50442 0.23174 0.51089 0.23378 0.48465 0.17592 0.48478 0.17539 0.48273 0.15301 0.50080 0.22169 0.50026 0.21867 0.50029 0.21877 0.50084 0.22156 0.48288 0.15275 0.51073 0.25648 0.51604 0.25990 0.51031 0.25679 0.51620 0.26323 0.50818 0.24320 0.50857 0.26360 0.50714 0.27777 0.50537 0.21777 0.50891 0.26680 0.50713 0.28362 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 45 46 47 48 49 50 S S O O O O O O O O O O N N 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 H H 1.053736 1.049388 -0.430371 -0.430843 -0.526331 -0.503530 -0.504952 -0.517479 -0.292860 -0.294101 -0.340414 -0.340186 -0.348780 -0.345918 -0.078102 -0.077429 -0.426563 -0.425914 -0.754304 -0.756886 0.337358 0.330524 -0.250933 -0.256803 -0.664186 -0.674912 0.297337 0.298542 0.254101 0.264373 0.263831 0.255323 0.339429 0.339828 0.364260 0.277508 0.281069 0.280946 0.277600 0.364368 0.232797 0.224056 0.232905 0.220569 0.248624 0.227830 0.215083 0.276859 0.224296 0.209252 0.00000 -1.78994413e-01 1.16015692e-01 1.47508094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4550 0.2949 0.3749 0.6592 -142.9035 -179.0914 -174.5548 11.2360 -2.9837 -20.4982 22.6130 -13.5748 -9.0382 11.2360 -2.9837 -20.4982 -45.3183 25.1397 46.0743 -11.5052 14.7594 19.6193 -3.8731 16.2174 19.3053 -4.4419 -8947.5379 -5263.3540 -1108.4912 -532.2042 228.4700 -324.6237 -589.8826 -27.3721 -281.1451 -2362.9273 -2002.2808 -1015.9394 -137.6480 -146.5503 -243.8802 0 -2127.5331918 7.757E-9 4.261E-5 16.8122357,-10.0925481,-6.7196877,8.3537162,-2.2182948,-15.23994 C01 [X(C12H24N2O10S2)] -0.1789944 0.1160157 0.1475081 @ 0.000035875 0.000053440 -0.000096478 0.000009609 0.000029154 0.000047079 0.000017679 -0.000097121 -0.000062421 -0.000047739 -0.000021833 -0.000052816 0.000043731 -0.000020619 0.000073827 -0.000049289 0.000068883 0.000056794 -0.000062781 -0.000018081 -0.000043990 0.000032613 -0.000007469 -0.000003363 0.000059658 -0.000040317 0.000028681 0.000003434 -0.000064450 -0.000049994 0.000038206 0.000053996 -0.000038239 0.000001946 -0.000183236 0.000068853 0.000068106 0.000016619 -0.000034815 0.000032689 0.000028583 -0.000032110 -0.000032364 0.000066383 0.000079131 -0.000030777 0.000038951 0.000000662 0.000002769 0.000021414 -0.000039834 0.000062442 -0.000053797 -0.000020109 0.000008843 -0.000017523 0.000075089 0.000105358 -0.000018422 0.000038790 -0.000134619 0.000059837 0.000094847 -0.000028511 0.000195103 -0.000020875 -0.000017840 -0.000007604 0.000003485 0.000010812 0.000041244 0.000004572 0.000009410 0.000004775 -0.000010737 0.000011456 -0.000063838 -0.000010598 0.000012044 -0.000010904 -0.000019603 -0.000002981 0.000015007 0.000008232 -0.000007223 -0.000014443 0.000021812 0.000030016 -0.000037811 0.000023727 -0.000035572 0.000017546 -0.000006768 -0.000021241 -0.000000269 -0.000020971 -0.000003728 -0.000005317 0.000014356 -0.000019616 -0.000044093 -0.000018957 -0.000058887 0.000022070 -0.000007077 0.000005207 0.000002521 0.000007849 -0.000003258 0.000013276 0.000004736 -0.000004812 -0.000002766 -0.000024981 -0.000006817 -0.000008516 -0.000020950 -0.000054970 -0.000033291 -0.000049782 -0.000006172 0.000008323 -0.000000255 -0.000007703 0.000000626 0.000014206 0.000013271 0.000005589 0.000003747 -0.000010957 -0.000006654 -0.000017334 0.000001609 -0.000006569 0.000006252 -0.000003520 0.000001582 0.000018461 -0.000006506 0.000004112 0.000023298 0.000018828 0.000004392 -0.000021994 0.000024227 -0.000000579 -0.000001411 -0.000001955 0.000012096 0.000007974 396.26579999999984 AuxInfo=1/0/N:25,26,19,20,23,24,17,18,15,16,21,22,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:50SSOOO1O1O1O1OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;;;s3;s4s15;s13s15;s14s16;s1;s2;s9s11s13;s10s12s14;s9;s10;s23;s24;s15;s16;s17;s17;s18;s18;s13;s14;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000261795 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C12H24N2O10S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.26579999999984 0 1 AuxInfo=1/0/N:25,26,19,20,23,24,17,18,15,16,21,22,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:50SSOOO1O1O1O1OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;;;s3;s4s15;s13s15;s14s16;s1;s2;s9s11s13;s10s12s14;s9;s10;s23;s24;s15;s16;s17;s17;s18;s18;s13;s14;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4183.inp" -scrdir="/scratch/" chk=000261795-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261795 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 32 32 16 16 16 16 16 16 16 16 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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 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 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| 0.000343 0.000093 0.104483 0.024130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.927899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3087.4436032591 324 744 324 111 111 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 50 50 50 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 0 0 0 0 0 0 396.26579999999984 AuxInfo=1/0/N:25,26,19,20,23,24,17,18,15,16,21,22,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:50SSOOO1O1O1O1OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;;;s3;s4s15;s13s15;s14s16;s1;s2;s9s11s13;s10s12s14;s9;s10;s23;s24;s15;s16;s17;s17;s18;s18;s13;s14;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.851702 0.000000 1.908231 5.149694 0.000000 5.154278 1.911025 3.665136 0.000000 1.623868 6.892531 2.853423 5.022342 0.000000 1.615920 7.760078 2.847781 6.162763 2.803072 0.000000 7.761720 1.616395 6.161960 2.848697 7.626583 8.873617 0.000000 6.875819 1.623116 5.004572 2.851612 7.287588 7.613159 2.805139 0.000000 6.240355 5.064228 4.789859 4.989959 7.111957 6.022769 6.650667 4.152554 0.000000 5.080638 6.245664 5.003211 4.798144 4.159795 6.663801 6.024388 7.102531 9.080932 0.000000 6.347883 3.655215 4.896952 3.587574 6.688431 6.483672 5.242995 3.490357 2.356326 8.116393 0.000000 3.618493 6.336821 3.563934 4.882492 3.431317 5.210065 6.482870 6.661700 8.089192 2.357739 7.743146 0.000000 4.212520 4.503424 2.885133 3.596450 4.892876 4.216239 6.012119 4.152996 2.266812 7.120805 2.349364 6.234280 0.000000 4.508289 4.211414 3.603002 2.886809 4.153984 6.015920 4.215226 4.879314 7.114666 2.267394 6.261102 2.347572 5.398186 0.000000 2.832219 4.082203 1.478377 2.394688 3.037638 3.772409 5.132822 4.304996 4.579276 4.634275 3.986864 3.903540 2.496130 3.088887 0.000000 4.082747 2.828536 2.395482 1.477822 4.313670 5.133814 3.770586 3.025092 4.627670 4.583773 3.934857 3.968819 3.089808 2.496163 1.552149 0.000000 3.547469 4.339802 2.473481 2.916745 3.788820 3.886065 5.673772 4.494060 3.667221 5.977838 2.916021 5.406770 1.463604 4.509828 1.542611 2.598041 0.000000 4.339544 3.541741 2.921537 2.473885 4.493367 5.676137 3.882935 3.770388 5.973324 3.667071 5.440321 2.910729 4.512845 1.463441 2.597678 1.542556 3.980915 0.000000 1.895156 7.650202 2.832264 6.116428 2.917212 2.900692 8.345589 7.516733 7.335761 5.113675 7.712195 3.043207 5.568615 4.722198 4.064256 4.835980 5.113799 4.526459 0.000000 7.656886 1.894999 6.111929 2.834795 7.548116 8.346095 2.900290 2.918029 5.080765 7.353752 3.048289 7.701889 4.707186 5.573677 4.837628 4.061142 4.524993 5.111158 8.797146 0.000000 5.571303 4.175612 4.120364 3.836928 6.180252 5.560188 5.783768 3.674499 1.398099 8.021088 1.265912 7.295271 1.371929 6.140390 3.550616 3.690791 2.491334 5.172363 6.861126 4.062007 0.000000 4.167369 5.568393 3.833288 4.116085 3.651060 5.774525 5.561558 6.163261 8.007406 1.398221 7.309798 1.265771 6.129745 1.371996 3.677511 3.543835 5.156511 2.490068 4.076442 6.863096 7.064137 0.000000 7.708273 5.399898 6.187399 5.791605 8.521511 7.509844 6.935065 4.388548 1.491353 10.209476 2.781667 9.340056 3.641151 8.154256 5.852953 5.667820 4.931364 6.986381 8.768965 5.164353 2.451129 9.168409 0.000000 5.321579 7.691317 5.737445 6.147400 4.262435 6.844679 7.516780 8.495618 10.143076 1.492923 9.288171 2.793363 8.077784 3.638898 5.595105 5.815994 6.894283 4.928629 5.153624 8.739130 9.105455 2.453895 11.361204 0.000000 8.495164 6.474945 7.172564 6.772292 9.222865 8.098365 8.025239 5.690566 2.493283 11.213938 3.315057 10.457241 4.389172 9.271801 6.759996 6.795515 5.581042 8.214173 9.741969 5.844959 3.215879 10.254741 1.530904 12.319025 0.000000 4.878735 8.091942 5.663875 6.356365 3.520838 6.229577 8.144214 8.931242 10.037333 2.481984 9.136010 3.501454 7.843757 4.328346 5.478480 6.074261 6.554448 5.535069 5.084187 8.883008 8.945162 3.260600 11.315381 1.531308 12.119426 0.000000 2.790111 4.532073 2.126503 2.648941 2.385183 3.944461 5.351650 5.068287 5.596443 3.837411 4.734205 3.509895 3.437452 2.748573 1.109856 2.187495 2.175786 2.827062 4.076174 5.195718 4.470683 3.120839 6.844028 4.721534 7.661729 4.478243 0.000000 4.527806 2.783412 2.646060 2.125915 5.074086 5.350358 3.942414 2.369292 3.832474 5.599681 3.549477 4.717449 2.753186 3.437519 2.187877 1.110056 2.830985 2.175708 5.183687 4.066524 3.141238 4.464907 4.813548 6.813727 6.067452 7.102840 3.102702 0.000000 3.207080 5.400849 2.767349 3.871647 3.349251 3.263698 6.683390 5.599583 4.285736 6.233010 3.697393 5.658647 2.114429 5.101734 2.164717 3.530685 1.106615 4.758503 4.992534 5.455312 3.226407 5.511362 5.599167 6.947159 6.047284 6.377708 2.442664 3.847687 0.000000 4.491337 3.855466 3.422679 2.549993 4.438787 4.903315 5.181672 4.301668 3.919989 6.115311 2.458747 5.938097 2.087313 4.658475 2.175554 2.826197 1.101732 4.268151 6.059242 3.679688 2.555018 5.462850 4.947032 7.133871 5.486725 6.798371 2.539672 3.145904 1.791872 0.000000 3.850670 4.484248 2.555007 3.422661 4.291844 5.183337 4.899854 4.416963 6.113715 3.917782 5.971845 2.452615 4.664098 2.086833 2.825529 2.175237 4.269575 1.101810 3.674888 6.054663 5.480912 2.552988 7.230214 4.948564 8.493683 5.562267 3.140060 2.539036 4.924561 4.798593 0.000000 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5.818636 3.881069 3.946553 4.465691 5.234540 3.853172 1.103170 8.474432 7.046409 3.111170 9.003426 4.271964 10.060364 4.459110 3.832626 4.940541 5.268166 6.063025 3.010481 4.744148 5.491200 4.837435 0.000000 2.433056 8.683743 3.804690 7.082876 3.204768 3.108981 9.359829 8.597193 8.226412 5.612784 8.619453 3.691509 6.428116 5.585292 4.974310 5.862323 5.921920 5.547602 1.099400 9.768289 7.758466 4.763722 9.684839 5.364088 10.581608 5.128610 4.857711 6.252229 5.636212 6.865630 4.720638 6.487710 5.930117 6.482429 1.848273 0.000000 2.426199 7.661692 2.858471 6.305317 3.777781 3.041260 8.444180 7.295381 6.894797 5.910864 7.584224 3.707102 5.389967 5.174299 4.278423 4.909702 5.228429 4.671008 1.098380 8.865949 6.619482 4.732624 8.299741 6.094968 9.325770 6.130277 4.559843 5.019637 5.206096 6.240348 3.714448 5.483266 4.767750 6.143981 1.844075 1.829624 0.000000 7.689879 2.425789 6.318894 2.870206 7.348160 8.464945 3.032069 3.779174 5.888332 6.926465 3.710677 7.588704 5.171946 5.406299 4.927153 4.287628 4.683006 5.236807 8.889982 1.098422 4.725656 6.634576 6.099328 8.278421 6.678908 8.363590 5.048629 4.561879 5.500982 3.728941 6.248555 5.208312 6.136346 4.794618 8.511894 9.807103 9.091722 0.000000 8.684560 2.433253 7.071955 3.808240 8.626287 9.352839 3.117349 3.199782 5.564659 8.249040 3.687622 8.611826 5.561584 6.435765 5.860148 4.968153 5.541279 5.918005 9.760901 1.099378 4.739081 7.764211 5.363365 9.669357 6.007552 9.889163 6.262893 4.841527 6.486009 4.722662 6.857685 5.629872 6.448985 5.950625 9.420604 10.757397 9.772879 1.829404 0.000000 7.199111 2.419182 5.680131 2.930780 7.210511 7.702615 3.768564 2.993942 4.143301 7.629906 1.983371 7.751330 3.859656 5.813746 4.457470 3.936679 3.842986 5.225617 8.462520 1.103255 3.091013 7.035081 4.268618 8.946943 4.856267 8.956210 4.940642 3.820173 4.737605 3.007663 6.052483 5.259748 4.810654 5.499135 8.274919 9.413719 8.478421 1.843545 1.848033 0.000000 7.962663 4.600564 6.315188 5.284846 8.641863 7.972401 6.076118 3.632901 2.118437 9.895903 2.484713 9.210035 3.876892 7.790506 5.791309 5.368425 4.982475 6.653934 9.005102 4.298787 2.577157 8.911826 1.104100 11.136030 2.192828 11.178478 6.737587 4.538275 5.792967 4.815395 7.037828 6.601400 4.290852 7.874470 9.108199 9.975270 8.600202 5.299830 4.370344 3.512452 0.000000 8.098793 5.986132 6.555693 6.459878 9.065118 7.863142 7.452277 4.747523 2.047755 10.731084 3.783041 9.674452 4.282976 8.620160 6.426963 6.161302 5.660881 7.347022 8.971535 5.990369 3.275756 9.604898 1.101808 11.871116 2.196488 11.901699 7.477715 5.193825 6.331330 5.813094 7.473720 7.346775 4.275514 8.892362 9.233733 9.891239 8.381655 6.975307 6.122569 5.181827 1.805378 0.000000 5.171492 8.083697 5.669345 6.573834 4.374696 6.690905 7.951231 8.705464 10.260433 2.118576 9.646558 2.390398 8.248686 3.887813 5.802256 6.009398 7.185618 4.984580 4.620885 9.283222 9.334010 2.546713 11.519030 1.104067 12.543485 2.194752 5.060656 6.910111 7.241063 7.568092 4.770845 5.661709 8.304510 4.334511 3.694989 4.762455 5.529374 8.929899 10.205366 9.446824 11.350711 11.939053 0.000000 6.418033 8.228508 6.769160 6.804553 5.312011 7.936596 7.859820 9.139739 11.057577 2.055640 10.078385 3.734423 9.020270 4.303971 6.530172 6.624992 7.811134 5.674819 6.225778 9.253852 9.984882 3.263363 12.224083 1.102056 13.186839 2.199502 5.638488 7.637371 7.898458 7.953545 5.788895 6.232267 9.259941 4.328406 5.314875 6.410074 7.151203 8.717087 10.133609 9.565294 11.932720 12.752026 1.807402 0.000000 8.335506 6.213981 7.086276 6.408068 8.885756 7.982653 7.761580 5.700531 2.802959 10.865967 2.824273 10.309520 4.212041 9.024303 6.488591 6.613458 5.191070 8.101004 9.733374 5.326638 3.032360 10.011977 2.180561 11.964263 1.102836 11.686099 7.284053 6.035461 5.603202 4.929831 8.478991 8.319762 4.675812 9.060189 10.019063 10.553061 9.436506 6.046499 5.548318 4.293244 2.519500 3.108897 12.276460 12.801870 0.000000 8.426246 7.292371 7.269393 7.386524 9.256442 7.829309 8.876048 6.468101 2.727942 11.603752 3.989992 10.699455 4.552157 9.727055 7.029432 7.250165 5.806691 8.660824 9.669220 6.756662 3.615068 10.607408 2.182982 12.619896 1.103748 12.342872 7.938886 6.526042 6.112693 5.871702 8.824886 8.910824 4.625544 9.935817 10.102966 10.437934 9.207892 7.544050 7.010791 5.726374 3.108738 2.549292 12.791993 13.538566 1.796208 0.000000 9.563099 7.008427 8.180427 7.541106 10.285306 9.191292 8.484586 6.179026 3.445214 12.107280 4.129117 11.391968 5.429322 10.111376 7.739453 7.646233 6.603130 9.028265 10.765734 6.293378 4.192659 11.153982 2.170103 13.261613 1.106137 13.110226 8.643323 6.877570 7.113666 6.436510 9.344167 9.085680 5.707380 10.193119 11.054370 11.627056 10.320299 7.173886 6.268590 5.391872 2.555319 2.537025 13.496801 14.101667 1.790630 1.789838 0.000000 3.812751 7.736859 4.753647 5.916857 2.443767 5.129020 7.997037 8.445325 9.186606 2.769084 8.434397 3.111232 6.972277 4.097248 4.690478 5.481384 5.722286 5.098701 4.164241 8.514175 8.141974 3.078599 10.515322 2.187405 11.295846 1.103985 3.733040 6.458006 5.468504 6.085898 5.026660 6.070455 7.100756 4.432877 3.679979 4.217995 5.219512 8.085475 9.556923 8.464549 10.459447 11.083143 2.545433 3.115810 10.894013 11.455787 12.313964 0.000000 5.385267 7.915616 6.032963 6.199191 3.883654 6.673506 7.934302 8.915908 10.087854 2.735159 8.950150 4.232891 7.888214 4.512574 5.583898 6.170431 6.510604 5.791810 5.888358 8.513295 8.901819 3.703889 11.304097 2.183031 12.027925 1.103874 4.505369 7.249713 6.330975 6.583978 6.011926 6.623136 8.211995 4.451579 5.298897 6.004769 6.909473 7.883075 9.511614 8.626271 11.111351 11.973421 3.110410 2.535286 11.506247 12.303294 12.996692 1.791795 0.000000 5.482971 9.193986 6.503783 7.449425 4.163043 6.718169 9.236377 10.004929 10.972115 3.438756 10.144617 4.255874 8.759201 5.370122 6.448615 7.115302 7.485717 6.546837 5.529645 9.976435 9.909169 4.213515 12.286522 2.169869 13.065140 1.106411 5.467137 8.118675 7.212038 7.777341 6.477974 7.409008 8.892569 5.580546 4.983593 5.359879 6.611089 9.445503 10.987824 10.028534 12.194926 12.857468 2.542338 2.556831 12.634539 13.236759 14.075966 1.793553 1.789791 0.000000 C12H24N2O10S2 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 0 0 0 0 0 0 396.26579999999984 AuxInfo=1/0/N:25,26,19,20,23,24,17,18,15,16,21,22,13,14,11,12,5,6,7,8,9,10,3,4,1,2/E:(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)/CRV:11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:50SSOOO1O1O1O1OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;;;s3;s4s15;s13s15;s14s16;s1;s2;s9s11s13;s10s12s14;s9;s10;s23;s24;s15;s16;s17;s17;s18;s18;s13;s14;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2270097 0.1114127 0.0829282 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= 22578 NPrTT= 112244 LenC2= 18213 LenP2D= 53232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.66D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2126.29365157776 -2126.61848789946 -0.324836321704 -2125.94164847054 0.676839428926 -2125.79041141199 0.151237058552 -2127.32195960787 -1.531548195880 -2124.82275235717 2.499207250695 -2127.24996451738 -2.427212160204 -2127.37209579857 -0.122131281194 -2127.53032206943 -0.158226270860 -2127.53063927320 -0.000317203767 -2127.53266572554 -0.002026452345 -2127.53282167145 -0.000155945909 -2127.53284452832 -0.000022856870 -2127.53285976075 -0.000015232430 -2127.53310610664 -0.000246345890 -2127.53310524235 0.000000864288 -2127.53310590264 -0.000000660291 -2127.53310797732 -0.000002074676 -2127.53310908362 -0.000001106304 -2127.53310909589 -0.000000012269 -2127.53310909934 -0.000000003450 -2127.53310910020 -0.000000000860 -2127.53310910022 -0.000000000018 -2127.53310910020 0.000000000020 -2127.53310910 24 2.119506107543e+03 -1.118698934180e+04 3.852506521903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 5.44D+02 7.55D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 5.01D+02 3.31D+00. 150 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 2.19D+00 1.59D-01. 150 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 9.08D-04 2.47D-03. 106 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.07D-07 2.60D-05. 11 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 8.34D-12 3.49D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.02D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 720 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.336 25.135 249.921 -5.991 13.944 183.927 476.188 28.813 537.061 -57.844 47.814 403.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10025.500S Thu Mar 8 09:42:55 2018 -88.32042 -88.31881 -18.81303 -18.81158 -18.80164 -18.79954 -18.79670 -18.79537 -18.79333 -18.79209 -18.75256 -18.75138 -14.03650 -14.03547 -10.05251 -10.05132 -9.97901 -9.97815 -9.95938 -9.95860 -9.95685 -9.95349 -9.94804 -9.94709 -9.89297 -9.88564 -7.91145 -7.90992 -5.93137 -5.92984 -5.92982 -5.92845 -5.92827 -5.92693 -1.01116 -1.00941 -1.00710 -1.00558 -0.94102 -0.92894 -0.92752 -0.92593 -0.90821 -0.90683 -0.86061 -0.85893 -0.74386 -0.73449 -0.71442 -0.70654 -0.69050 -0.67314 -0.62764 -0.60859 -0.59310 -0.58931 -0.57104 -0.54461 -0.54057 -0.53538 -0.49987 -0.49443 -0.48598 -0.47752 -0.45860 -0.45669 -0.45056 -0.44871 -0.44421 -0.44201 -0.43186 -0.42756 -0.42075 -0.41846 -0.41367 -0.40938 -0.40691 -0.40328 -0.39956 -0.39659 -0.38421 -0.38052 -0.37534 -0.37452 -0.36037 -0.35580 -0.34808 -0.34621 -0.34348 -0.33688 -0.33032 -0.32755 -0.32292 -0.29800 -0.29306 -0.28612 -0.28089 -0.27772 -0.27142 -0.27024 -0.26877 -0.26647 -0.26199 -0.25844 -0.25271 -0.25197 -0.24978 -0.23891 -0.23787 -0.22699 -0.22569 -0.13884 -0.12741 -0.07683 -0.07442 -0.02040 -0.01873 -0.01371 -0.01211 0.00295 0.00550 0.04144 0.04408 0.05550 0.07111 0.07703 0.08670 0.08881 0.09798 0.09955 0.10393 0.10626 0.11065 0.11261 0.11524 0.12223 0.12570 0.12858 0.13780 0.14322 0.14529 0.15084 0.15554 0.15770 0.16093 0.16358 0.16716 0.17038 0.17164 0.17609 0.17857 0.18309 0.19431 0.19683 0.19904 0.20169 0.20868 0.21241 0.21792 0.22534 0.23294 0.23648 0.24187 0.24375 0.25528 0.25592 0.26003 0.27031 0.27632 0.28378 0.29038 0.29357 0.29771 0.29982 0.30925 0.31128 0.32395 0.33092 0.33180 0.34363 0.35676 0.35850 0.36727 0.37351 0.37781 0.38512 0.39356 0.39556 0.40371 0.41060 0.42564 0.44345 0.45125 0.45679 0.47375 0.47483 0.49100 0.49840 0.50979 0.51596 0.52464 0.53936 0.55225 0.57566 0.59158 0.60433 0.60927 0.62150 0.62835 0.63586 0.64585 0.65741 0.66416 0.66736 0.67083 0.68873 0.70249 0.71570 0.72526 0.73447 0.73592 0.74423 0.75614 0.76562 0.77247 0.78062 0.78671 0.79427 0.80515 0.81699 0.82139 0.82850 0.83540 0.84218 0.84702 0.84900 0.86170 0.87212 0.87614 0.89628 0.91458 0.92172 0.92801 0.93458 0.94082 0.94914 0.95829 0.97470 0.97589 1.01023 1.01656 1.02811 1.03665 1.04477 1.05474 1.05712 1.06486 1.07286 1.08235 1.08820 1.09255 1.10506 1.11316 1.12004 1.13329 1.13745 1.14161 1.15017 1.17075 1.19056 1.22384 1.22628 1.25165 1.28377 1.30821 1.32347 1.34562 1.36227 1.38604 1.41064 1.42403 1.46950 1.48753 1.50107 1.68658 1.69432 1.70008 1.71377 1.72273 1.74623 5.02162 5.02643 5.05932 5.06479 5.11321 5.11584 7.22740 7.22923 22.35579 22.36332 22.44861 22.48984 22.50017 22.51679 22.51972 22.57045 22.61398 22.62634 22.63059 22.63649 31.47926 31.48501 41.37525 41.37667 41.38861 41.39607 41.49181 41.49566 41.51186 41.51602 41.54438 41.54565 191.44404 191.44721 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 45 46 47 48 49 50 S S O O O O O O O O O O N N 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 H H 1.054221 1.049769 -0.430537 -0.430960 -0.526533 -0.503538 -0.504950 -0.517633 -0.292817 -0.294082 -0.340351 -0.340202 -0.348704 -0.345818 -0.078036 -0.077396 -0.426618 -0.425958 -0.754406 -0.756990 0.337140 0.330467 -0.250974 -0.256921 -0.664225 -0.674843 0.297274 0.298478 0.254107 0.264419 0.263868 0.255327 0.339400 0.339794 0.364305 0.277496 0.281050 0.280927 0.277593 0.364442 0.232861 0.224064 0.232944 0.220584 0.248638 0.227840 0.215095 0.276849 0.224290 0.209249 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 25 26 S S O O O O O O O O O O N N C C C C C C C C C C C C 1.054221 1.049769 -0.430537 -0.430960 -0.526533 -0.503538 -0.504950 -0.517633 -0.292817 -0.294082 -0.340351 -0.340202 -0.009304 -0.006024 0.219239 0.221082 0.091908 0.093238 0.168445 0.165972 0.337140 0.330467 0.205950 0.196607 0.027348 0.035546 0.00000 1.48747018e-01 -1.67495293e-01 1.30638607e-01 2.96335855e+02 2.51352276e+01 2.49921241e+02 -5.99066416e+00 1.39438358e+01 1.83927196e+02 -7.8737 -3.9197 0.0010 0.0012 0.0021 3.2522 14.2972 18.8237 26.2073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7722 18.3611 26.1383 33.8303 39.4311 43.0116 52.0347 64.2301 71.5749 82.7402 85.9932 89.6967 96.7633 113.4239 114.1756 121.4267 124.2957 138.9969 152.6731 168.8870 171.3885 198.3803 209.4437 217.8633 225.6651 228.0577 231.5041 243.7273 245.2620 260.6782 264.5678 288.7548 310.0418 312.3676 326.9041 332.9646 340.9880 345.0252 359.1633 376.2456 386.3653 389.3389 437.7959 478.5466 490.1710 507.0982 542.2032 582.7999 585.6040 611.2999 626.2729 627.6151 636.0842 664.8110 689.3481 703.5402 713.7334 793.1187 798.7040 818.8169 822.1196 831.6174 833.4081 842.4425 866.6811 872.1239 902.9784 925.8519 926.9262 962.3108 987.0838 1004.8093 1005.6798 1025.3069 1029.1229 1051.8164 1052.9051 1069.5598 1071.3429 1095.8184 1097.3665 1114.9884 1138.3919 1157.3667 1159.7152 1160.3561 1213.8463 1215.9298 1228.1125 1256.0546 1275.0345 1279.7955 1281.7070 1313.3167 1326.1554 1330.8161 1334.0187 1336.4831 1355.5203 1358.5009 1372.1255 1377.2995 1389.6225 1399.7429 1415.0041 1416.3998 1441.5580 1442.2386 1451.3718 1453.1120 1459.1959 1461.4397 1462.9121 1466.6032 1485.3711 1490.8308 1503.0776 1504.2978 1645.0069 1645.8630 2983.2160 2984.8243 2985.7026 2985.8393 2991.7198 2994.5460 3008.8584 3010.4178 3029.2659 3030.5455 3082.5798 3086.0080 3086.8203 3092.7183 3098.5364 3099.0634 3112.9977 3119.1142 3139.8702 3141.0118 3181.6483 3182.0236 3561.3700 3563.5650 7.9881 5.4694 6.5567 6.5040 4.5122 4.3606 3.3775 4.4049 3.9076 4.7471 3.7577 5.1450 5.7118 9.0912 8.7200 7.2564 7.6543 7.3595 3.7717 4.0864 5.4521 2.8227 1.6300 2.7565 1.3179 2.3318 1.3324 1.7522 2.2734 2.3093 3.1044 6.1728 4.0403 4.2784 7.6481 3.4802 3.9323 7.9238 10.7543 3.6013 4.1189 3.4565 4.6813 3.2437 3.3889 5.5759 6.6461 5.8842 8.9666 1.9663 1.7618 2.2023 3.1373 2.8489 5.9034 10.5055 5.6865 1.3841 1.6148 2.2207 1.9012 10.8298 12.3582 3.0257 4.0275 4.3765 2.9469 4.2759 4.1740 3.0080 2.6730 1.4123 1.3783 3.0478 3.2192 2.6939 2.7191 1.5601 1.5582 2.1349 2.1389 3.0242 5.5125 1.6870 1.7368 3.6321 1.9293 1.8923 1.1846 1.2151 1.3931 1.1214 1.1091 1.1917 1.2492 1.3314 1.2175 1.1524 1.2392 1.2423 1.2960 1.3291 1.2378 1.2221 1.0416 1.0412 1.0560 1.0559 1.0810 1.0879 1.0831 1.0931 1.0508 1.0475 1.0610 1.0708 1.8785 1.9197 8.1997 8.2978 1.0318 1.0320 1.0411 1.0735 1.0362 1.0802 1.0692 1.0695 1.0595 1.0599 1.0982 1.1021 1.0971 1.1032 1.0960 1.0956 1.1067 1.1058 1.1035 1.1039 1.1074 1.1074 1.0771 1.0771 0.0009 0.0011 0.0026 0.0044 0.0041 0.0048 0.0054 0.0107 0.0118 0.0191 0.0164 0.0244 0.0315 0.0689 0.0670 0.0630 0.0697 0.0838 0.0518 0.0687 0.0944 0.0655 0.0421 0.0771 0.0395 0.0715 0.0421 0.0613 0.0806 0.0925 0.1280 0.3032 0.2288 0.2460 0.4816 0.2273 0.2694 0.5558 0.8174 0.3004 0.3623 0.3087 0.5286 0.4377 0.4797 0.8448 1.1512 1.1775 1.8117 0.4329 0.4071 0.5111 0.7479 0.7419 1.6528 3.0637 1.7067 0.5130 0.6069 0.8772 0.7571 4.4128 5.0573 1.2652 1.7824 1.9613 1.4157 2.1595 2.1130 1.6412 1.5345 0.8401 0.8213 1.8878 2.0088 1.7560 1.7760 1.0515 1.0537 1.5104 1.5176 2.2151 4.2090 1.3314 1.3762 2.8813 1.6749 1.6483 1.0527 1.1295 1.3344 1.0821 1.0735 1.2110 1.2944 1.3893 1.2766 1.2127 1.3415 1.3509 1.4376 1.4854 1.4083 1.4108 1.2288 1.2307 1.2930 1.2940 1.3416 1.3534 1.3588 1.3755 1.3250 1.3275 1.3792 1.4022 2.5005 2.5594 13.0733 13.2434 5.4105 5.4171 5.4682 5.6388 5.4641 5.7072 5.7032 5.7108 5.7281 5.7351 6.1484 6.1839 6.1591 6.2169 6.1995 6.1998 6.3188 6.3383 6.4098 6.4166 6.6048 6.6063 8.0490 8.0593 3.7100 0.6137 1.4612 2.2452 2.3449 0.8515 0.9542 0.0481 1.3594 0.2644 4.2030 7.0315 0.7329 12.3375 1.7363 9.0190 7.0645 2.2438 0.0393 14.5906 0.5747 0.5990 9.8046 0.5575 0.8784 10.1018 6.6584 2.1442 13.6794 16.4093 0.1716 46.2587 17.8456 17.8175 0.4050 14.9460 1.6764 42.5682 0.1115 9.9175 11.4550 5.2321 151.7377 9.3079 2.2008 67.4343 0.0671 0.3356 87.7111 132.1112 12.7971 69.0383 0.2565 55.8998 0.5274 83.3569 0.1137 3.4270 6.3333 3.6820 1.5665 10.3061 106.8935 1.9196 120.0935 0.4656 27.6182 25.6331 78.2093 0.0452 74.5038 28.1680 22.4869 68.3918 36.8537 102.6452 130.4415 25.9159 108.5483 24.8823 27.0982 2.5523 211.2644 38.7814 19.8000 2.9950 308.3618 6.5534 116.8408 1.0332 129.2475 18.6141 5.4569 10.6911 0.0899 2.4981 19.3806 19.0091 1.8989 1.1758 17.9084 0.0013 32.0929 22.6716 1.6210 1.1759 13.3149 13.9161 65.3032 1.9684 14.1858 8.7770 9.5515 7.1744 7.5455 2.9921 627.9168 103.2201 30.4638 514.6024 65.4233 110.0833 22.5828 2.7901 20.8648 16.1637 8.0035 37.7277 41.1253 26.1557 30.9434 7.6100 34.0339 0.5618 1.7611 2.2232 26.2043 36.2253 40.0698 55.5538 0.4589 0.5117 43.8106 47.3915 16 16 8 8 8 8 8 8 8 8 8 8 7 7 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 1 1 0.02 0.02 0.07 -0.08 0.11 0.06 0.03 0.00 0.05 0.00 0.01 0.06 -0.01 0.07 0.02 0.02 0.03 0.14 -0.15 0.11 0.26 -0.16 0.24 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