Gaussian 09 GINC-KIMIK2034 CBGUSER 000194974 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.3133999999998 0 1 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,19,20,11,12,13,14,21,22,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:50SSO1O1NNCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s5;s6;s1s11;s2s12;s7;s8;s9;s10;s15;s16;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s5;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30349.inp" -scrdir="/scratch/" chk=000194974.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194974 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 2 13 14 21 22 11 21 47 12 22 48 9 15 23 24 10 16 25 26 17 27 28 18 29 30 13 31 32 14 33 34 35 36 37 38 19 39 20 40 41 42 43 44 45 46 21 49 22 50 2.0442 1.8044 1.813 1.2268 1.2205 1.4792 1.4006 1.0164 1.478 1.4048 1.0181 1.5359 1.4937 1.1108 1.1134 1.5373 1.4968 1.1119 1.1081 1.5246 1.117 1.1081 1.5251 1.1074 1.1155 1.5275 1.121 1.1134 1.5282 1.1143 1.1234 1.1106 1.1102 1.1072 1.1077 1.3407 1.1006 1.3359 1.0953 1.0962 1.0969 1.0966 1.0954 1.0969 1.0957 1.4835 1.088 1.4849 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 11 11 21 12 12 22 9 9 9 15 15 23 10 10 10 16 16 25 7 7 7 17 17 27 8 8 8 18 18 29 5 5 5 13 13 31 6 6 6 14 14 33 1 1 1 11 11 35 2 2 2 12 12 37 7 7 19 8 8 20 9 9 9 41 41 42 10 10 10 44 44 45 15 15 21 16 16 22 3 3 5 4 4 6 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 21 47 47 22 48 48 15 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 19 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 49 49 22 50 50 5 19 19 6 20 20 107.1858 106.6726 119.8011 116.235 120.9726 120.0744 116.8394 120.8033 112.2183 109.7234 109.7872 111.1458 108.922 104.7728 110.874 109.9356 109.9303 109.0029 111.833 105.0999 111.7714 109.4243 109.9767 109.7519 109.8417 105.9044 111.6671 109.9861 109.8605 109.9462 110.1408 105.0339 112.4898 108.3991 108.4583 108.879 111.3523 107.0788 112.6342 108.7128 108.5229 111.6088 108.7281 106.402 111.3869 106.4496 111.664 110.7045 110.6638 105.7475 106.8107 109.951 111.6013 111.0322 111.1384 106.3626 123.3827 116.3062 120.3103 123.5326 115.0517 121.4152 111.8262 111.1195 111.8349 107.2586 107.408 107.1348 111.8233 110.7922 111.8214 107.1926 107.5885 107.3862 120.1175 122.5027 117.3783 122.1009 123.1133 114.7648 120.2459 124.19 115.5264 120.6495 125.3189 113.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 2 1 1 1 21 21 21 47 47 47 11 11 47 47 22 22 22 48 48 48 12 12 48 48 15 15 15 23 23 23 24 24 24 9 9 23 23 24 24 16 16 16 25 25 25 26 26 26 10 10 25 25 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 39 39 8 8 40 40 15 15 49 49 16 16 50 50 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 2 13 13 13 14 14 14 11 11 11 11 11 11 21 21 21 21 12 12 12 12 12 12 22 22 22 22 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 11 35 36 12 37 38 13 31 32 13 31 32 3 19 3 19 14 33 34 14 33 34 4 20 4 20 17 27 28 17 27 28 17 27 28 19 39 19 39 19 39 18 29 30 18 29 30 18 29 30 20 40 20 40 20 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 21 49 21 49 22 50 22 50 3 5 3 5 4 6 4 6 84.2411 80.4407 -158.7934 -43.847 -161.0722 78.3624 -39.4173 -78.3177 42.1323 158.0656 82.3157 -157.2344 -41.301 -9.3269 172.8158 -169.0279 13.1147 96.2195 -139.5514 -24.2164 -66.7633 57.4658 172.8008 6.0197 -176.831 168.3205 -14.5302 175.387 53.6038 -62.3317 51.3034 -70.4798 173.5847 -63.3328 174.8839 58.9484 -154.4383 25.8844 -31.1498 149.1729 83.7862 -95.8911 -175.0039 62.6462 -52.4943 64.3978 -57.952 -173.0926 -50.8336 -173.1834 71.676 126.9413 -52.7992 -111.909 68.3506 3.8624 -175.878 59.7248 179.5466 -60.783 -178.6809 -58.859 60.8113 -62.6337 57.1881 176.8585 60.9087 -179.5774 -59.8196 -176.7186 -57.2047 62.5531 -61.4403 58.0736 177.8313 -66.9935 174.7688 57.8562 172.8335 54.5958 -62.3168 54.9971 -63.2406 179.8468 73.1149 -167.0135 -48.8322 -49.5029 70.3687 -171.45 -166.5673 -46.6957 71.4856 -179.8528 -0.3161 -0.1879 179.3488 178.5865 0.3409 -1.689 -179.9346 -4.8458 172.9165 175.5942 -6.6435 -64.8489 118.1569 113.5329 -63.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 300 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= 19306 NPrTT= 94072 LenC2= 16859 LenP2D= 50360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.97D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00275 0.00287 0.00294 0.00310 0.00431 0.00441 0.00508 0.00556 0.00696 0.00758 0.00955 0.01047 0.01331 0.01421 0.01693 0.01727 0.01919 0.02083 0.02172 0.02433 0.02667 0.02898 0.03202 0.03519 0.03568 0.03827 0.04037 0.04127 0.04353 0.04746 0.04826 0.04867 0.05144 0.05225 0.05303 0.05441 0.05457 0.05515 0.05532 0.05547 0.05563 0.05571 0.05611 0.06082 0.06721 0.08268 0.08319 0.09329 0.09367 0.09666 0.09719 0.11218 0.11317 0.12055 0.12157 0.12236 0.12776 0.12851 0.13081 0.13374 0.14073 0.14292 0.15654 0.15896 0.15959 0.15977 0.16001 0.16002 0.16007 0.16010 0.16022 0.16096 0.16252 0.17092 0.17394 0.20648 0.21073 0.21723 0.21864 0.21946 0.21990 0.22108 0.22256 0.22557 0.22940 0.23443 0.23909 0.24155 0.25103 0.25303 0.25811 0.26075 0.27082 0.28360 0.28797 0.28968 0.29604 0.29937 0.29978 0.30670 0.31403 0.31724 0.31865 0.32088 0.32223 0.32295 0.32368 0.32403 0.32527 0.32645 0.32780 0.32800 0.32821 0.32858 0.32890 0.32971 0.33052 0.33461 0.33688 0.33928 0.34029 0.34042 0.34074 0.34109 0.34158 0.34216 0.34237 0.34254 0.34744 0.35039 0.35384 0.35860 0.42977 0.44371 0.44922 0.46252 0.55165 0.56953 0.58398 0.66077 0.79803 0.94013 1.88789 RFO step: Lambda=-7.53950632D-08. 1 2 3 0.00183411 0.00000260 0.00000000 0.00000136 0.00000020 0.00000020 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 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 4.30135 3.58189 3.60689 2.42547 2.41269 2.77926 2.60858 1.92904 2.76372 2.62902 1.95173 2.94056 2.84669 2.09225 2.09928 2.93811 2.85093 2.10029 2.09278 2.91636 2.09215 2.09432 2.91681 2.09439 2.09297 2.91345 2.09268 2.08625 2.91823 2.08930 2.09269 2.08992 2.07839 2.08729 2.08136 2.57212 2.08151 2.57128 2.08182 2.09060 2.08813 2.09036 2.09079 2.08888 2.09098 2.81288 2.07693 2.82675 2.07652 1.78479 1.79739 2.13795 2.06395 2.07317 2.10967 2.09688 2.07664 1.96189 1.91273 1.88318 1.93180 1.90460 1.86651 1.96575 1.88245 1.91464 1.90578 1.92799 1.86384 1.95815 1.90277 1.90564 1.91951 1.91551 1.85956 1.96171 1.90424 1.90282 1.91578 1.91944 1.85680 2.00455 1.88904 1.87868 1.87780 1.92205 1.88867 1.99643 1.90908 1.87141 1.91990 1.87144 1.89213 2.00239 1.81976 1.87758 1.91534 1.94928 1.89258 1.95758 1.85040 1.87308 1.93388 1.94126 1.90413 2.19443 2.04666 2.04205 2.19172 2.04902 2.04244 1.93841 1.94042 1.93944 1.88187 1.88011 1.88097 1.93863 1.94309 1.93734 1.88176 1.87850 1.88184 2.11854 2.10242 2.06222 2.11344 2.11800 2.05170 2.11499 2.15216 2.01597 2.12958 2.16271 1.99089 1.39976 1.50095 -2.68693 -0.67956 -2.03622 2.13408 0.10086 -1.24642 0.85172 2.88936 1.75680 -2.42824 -0.39060 -0.01182 3.14080 -3.01434 0.13828 1.63301 -2.48786 -0.43954 -1.51151 0.65080 2.69913 -0.01714 3.12015 3.12734 -0.01854 -3.08333 1.06930 -0.95585 1.04394 -1.08662 -3.11176 -0.98246 -3.11302 1.14502 -2.09895 1.03226 0.04629 -3.10569 2.09579 -1.05619 3.09077 0.96155 -1.05954 0.98654 -1.14268 3.11941 -1.03730 3.11666 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0.00000 -0.00002 0.00013 0.00014 0.00018 0.00018 0.00016 0.00016 0.00003 0.00001 -0.00001 0.00009 0.00008 0.00005 0.00013 0.00011 0.00009 0.00181 0.00159 0.00182 0.00160 0.00168 0.00145 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00015 -0.00014 -0.00015 -0.00013 -0.00013 -0.00014 -0.00017 -0.00017 -0.00018 -0.00013 -0.00015 -0.00012 -0.00007 -0.00009 -0.00007 -0.00009 -0.00011 -0.00009 0.00045 0.00041 0.00034 0.00044 0.00040 0.00033 0.00037 0.00033 0.00026 0.00019 0.00003 0.00018 0.00003 -0.00023 -0.00027 0.00000 -0.00005 -0.00031 0.00006 -0.00016 0.00021 0.00078 0.00069 0.00083 0.00073 -0.00013 -0.00006 -0.00012 -0.00004 0.00004 0.00005 0.00003 -0.00001 0.00003 -0.00003 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00006 0.00004 0.00000 0.00007 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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-0.00003 -0.00001 -0.00003 -0.00005 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 0.00067 0.00073 0.00070 0.00076 0.00069 0.00075 0.00006 0.00006 0.00007 0.00016 0.00016 0.00016 0.00022 0.00022 0.00023 0.00193 0.00176 0.00191 0.00174 0.00173 0.00157 0.00003 0.00006 0.00007 0.00003 0.00006 0.00007 0.00004 0.00006 0.00007 -0.00014 -0.00015 -0.00016 -0.00015 -0.00017 -0.00017 -0.00021 -0.00023 -0.00023 -0.00053 -0.00062 -0.00059 -0.00072 -0.00081 -0.00077 -0.00076 -0.00084 -0.00081 0.00061 0.00076 0.00061 0.00074 0.00089 0.00073 0.00062 0.00076 0.00061 0.00017 -0.00007 0.00010 -0.00014 -0.00021 -0.00031 -0.00005 -0.00015 0.00000 0.00025 0.00023 0.00049 0.00129 0.00114 0.00139 0.00124 4.30122 3.58183 3.60677 2.42543 2.41273 2.77931 2.60862 1.92904 2.76375 2.62898 1.95164 2.94057 2.84668 2.09226 2.09928 2.93802 2.85093 2.10032 2.09278 2.91635 2.09214 2.09432 2.91679 2.09440 2.09298 2.91339 2.09273 2.08625 2.91830 2.08929 2.09268 2.08990 2.07836 2.08728 2.08134 2.57212 2.08150 2.57124 2.08183 2.09060 2.08812 2.09035 2.09079 2.08888 2.09096 2.81290 2.07693 2.82684 2.07652 1.78482 1.79735 2.13817 2.06389 2.07320 2.10976 2.09683 2.07660 1.96200 1.91271 1.88313 1.93177 1.90458 1.86652 1.96584 1.88246 1.91473 1.90565 1.92802 1.86375 1.95808 1.90280 1.90567 1.91952 1.91553 1.85955 1.96175 1.90420 1.90288 1.91579 1.91939 1.85678 2.00440 1.88923 1.87865 1.87787 1.92196 1.88871 1.99635 1.90900 1.87141 1.91996 1.87153 1.89216 2.00240 1.81982 1.87761 1.91534 1.94915 1.89261 1.95761 1.85058 1.87311 1.93374 1.94117 1.90413 2.19434 2.04675 2.04206 2.19182 2.04901 2.04234 1.93840 1.94045 1.93941 1.88188 1.88010 1.88098 1.93865 1.94308 1.93736 1.88175 1.87850 1.88183 2.11856 2.10236 2.06226 2.11334 2.11811 2.05170 2.11506 2.15216 2.01591 2.12955 2.16268 1.99094 1.39991 1.50092 -2.68690 -0.67945 -2.03691 2.13343 0.10011 -1.24639 0.85187 2.88964 1.75853 -2.42639 -0.38863 -0.01124 3.14113 -3.01547 0.13690 1.63228 -2.48864 -0.44032 -1.51148 0.65079 2.69911 -0.01668 3.12077 3.12705 -0.01868 -3.08336 1.06929 -0.95588 1.04389 -1.08665 -3.11182 -0.98250 -3.11304 1.14498 -2.09828 1.03299 0.04699 -3.10492 2.09647 -1.05544 3.09083 0.96161 -1.05948 0.98670 -1.14252 3.11958 -1.03708 3.11688 1.09579 2.13681 -1.00000 -2.05561 1.09077 -0.01106 3.13533 1.05426 -3.13340 -1.03833 -3.10794 -1.01241 1.08266 -1.06759 1.02794 3.12301 1.03748 3.13478 -1.05188 -3.12307 -1.02577 1.07075 -1.08601 1.01128 3.10780 -1.00676 -3.04832 1.13554 -3.11129 1.13034 -0.96899 1.11701 -0.92454 -3.02387 1.19646 -3.02250 -0.90144 -0.95993 1.10429 -3.05783 -3.01419 -0.94997 1.17109 3.13152 -0.00926 0.00022 -3.14056 3.13941 0.00701 -0.00696 -3.13936 -0.03655 3.09401 3.10424 -0.04838 0.02491 -3.11245 -3.12554 0.02029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.008823 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639992e-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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 2 13 14 21 22 11 21 47 12 22 48 9 15 23 24 10 16 25 26 17 27 28 18 29 30 13 31 32 14 33 34 35 36 37 38 19 39 20 40 41 42 43 44 45 46 21 49 22 50 2.2762 1.8955 1.9087 1.2835 1.2767 1.4707 1.3804 1.0208 1.4625 1.3912 1.0328 1.5561 1.5064 1.1072 1.1109 1.5548 1.5086 1.1114 1.1074 1.5433 1.1071 1.1083 1.5435 1.1083 1.1076 1.5417 1.1074 1.104 1.5443 1.1056 1.1074 1.1059 1.0998 1.1045 1.1014 1.3611 1.1015 1.3607 1.1017 1.1063 1.105 1.1062 1.1064 1.1054 1.1065 1.4885 1.0991 1.4959 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 11 11 21 12 12 22 9 9 9 15 15 23 10 10 10 16 16 25 7 7 7 17 17 27 8 8 8 18 18 29 5 5 5 13 13 31 6 6 6 14 14 33 1 1 1 11 11 35 2 2 2 12 12 37 7 7 19 8 8 20 9 9 9 41 41 42 10 10 10 44 44 45 15 15 21 16 16 22 3 3 5 4 4 6 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 21 47 47 22 48 48 15 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 19 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 21 49 49 22 50 50 5 19 19 6 20 20 102.2607 102.9829 122.4953 118.2556 118.7838 120.8751 120.1421 118.9826 112.4082 109.5915 107.8985 110.684 109.1256 106.943 112.629 107.8566 109.701 109.1932 110.4659 106.79 112.1939 109.0205 109.1853 109.9799 109.7505 106.5451 112.3977 109.1048 109.0235 109.7664 109.976 106.3866 114.8523 108.2343 107.6403 107.5898 110.1252 108.2128 114.3873 109.3822 107.224 110.0022 107.2257 108.4109 114.7283 104.2648 107.5772 109.7407 111.6854 108.4368 112.161 106.0201 107.3195 110.8032 111.2258 109.0984 125.7314 117.2652 117.0009 125.576 117.4005 117.0229 111.0629 111.178 111.1215 107.8232 107.7226 107.7716 111.0755 111.331 111.0012 107.8171 107.6302 107.8213 121.3832 120.4601 118.1567 121.0913 121.3527 117.5539 121.1801 123.3099 115.5068 122.0162 123.9139 114.0694 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 13 2 2 2 1 1 1 21 21 21 47 47 47 11 11 47 47 22 22 22 48 48 48 12 12 48 48 15 15 15 23 23 23 24 24 24 9 9 23 23 24 24 16 16 16 25 25 25 26 26 26 10 10 25 25 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 39 39 8 8 40 40 15 15 49 49 16 16 50 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 2 13 13 13 14 14 14 11 11 11 11 11 11 21 21 21 21 12 12 12 12 12 12 22 22 22 22 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 11 35 36 12 37 38 13 31 32 13 31 32 3 19 3 19 14 33 34 14 33 34 4 20 4 20 17 27 28 17 27 28 17 27 28 19 39 19 39 19 39 18 29 30 18 29 30 18 29 30 20 40 20 40 20 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 21 49 21 49 22 50 22 50 3 5 3 5 4 6 4 80.2005 85.9982 -153.9499 -38.9358 -116.6669 122.2736 5.7788 -71.4145 48.8002 165.5483 100.6572 -139.1281 -22.38 -0.6775 179.9545 -172.7091 7.9229 93.5644 -142.5441 -25.1835 -86.6034 37.2882 154.6487 -0.9823 178.7717 179.1836 -1.0625 -176.6619 61.2663 -54.7659 59.8133 -62.2585 -178.2907 -56.2911 -178.3629 65.6049 -120.2607 59.1442 2.6523 -177.9427 120.0797 -60.5154 177.0881 55.0928 -60.7074 56.5247 -65.4707 178.7291 -59.4331 178.5716 62.7714 122.3196 -57.3964 -117.8872 62.3968 -0.733 179.551 60.4028 -179.5336 -59.496 -178.0735 -58.0099 62.0278 -61.1701 58.8935 178.9311 59.4513 179.6184 -60.2594 -178.9298 -58.7627 61.3595 -62.212 57.9551 178.0773 -57.6525 -174.6201 65.0952 -178.2223 64.81 -55.4746 64.0435 -52.9241 -173.2088 68.5171 -173.2203 -51.6837 -55.0421 63.2206 -175.2428 -172.7359 -54.4732 67.0634 179.4131 -0.5264 0.0068 -179.9328 179.8871 0.4195 -0.3959 -179.8635 -2.0941 177.2589 177.8468 -2.8002 1.3532 -178.3954 -179.1596 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.3133999999998 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,19,20,11,12,13,14,21,22,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:50SSO1O1NNCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s5;s6;s1s11;s2s12;s7;s8;s9;s10;s15;s16;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s5;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.044192 0.000000 4.653245 4.555093 0.000000 6.204319 4.995256 5.503113 0.000000 3.235017 3.302884 2.279831 6.369475 0.000000 4.810821 3.220123 4.281908 2.282807 4.568655 0.000000 7.317777 5.970058 4.344097 5.860161 4.933616 4.320198 0.000000 7.705737 7.049159 3.906575 4.543500 6.010655 4.760468 4.643279 0.000000 8.343269 6.946706 5.112953 5.637210 6.145703 4.648670 1.535923 4.102543 0.000000 7.450987 7.156337 3.227448 5.579237 5.498325 5.486543 5.083044 1.537294 4.893540 0.000000 2.756629 3.702394 2.769287 6.850475 1.479209 5.357515 6.294116 6.546551 7.396431 5.840626 0.000000 4.412295 2.687937 5.302584 2.779795 5.090960 1.478020 5.547106 6.148338 5.984012 6.817713 5.712091 0.000000 1.804370 3.100668 3.319509 6.063797 2.499953 4.868853 6.861430 6.552960 7.801734 6.037657 1.527464 4.976886 0.000000 3.097157 1.813022 5.106572 3.596921 4.593817 2.501681 6.398454 6.643443 7.018624 7.025412 4.863034 1.528190 3.870608 0.000000 6.197622 5.136194 2.850744 5.383313 3.669888 3.805342 1.493747 3.905782 2.515043 4.041545 4.934289 5.082012 5.520511 5.637713 0.000000 6.627812 5.863680 3.620916 3.118776 5.440096 3.456432 4.606460 1.496845 4.266328 2.498728 5.946258 4.762714 5.682687 5.249797 3.786589 0.000000 9.510824 7.939932 6.587543 6.526818 7.411885 5.601233 2.533850 5.444490 1.524566 6.341803 8.735795 6.784841 9.140364 7.983577 3.863752 5.592203 0.000000 8.762816 8.499099 4.279745 6.972186 6.494094 6.843338 5.604256 2.533855 5.293641 1.525090 6.871003 8.225559 7.281673 8.488300 4.759602 3.853691 6.623369 0.000000 5.031195 4.080068 2.398095 5.520989 2.439903 3.620133 2.496562 4.731069 3.749133 4.654813 3.814451 4.640349 4.477282 4.912635 1.340750 4.333939 4.977116 5.532302 0.000000 6.416270 5.271303 3.952944 2.406215 5.342809 2.423369 3.922979 2.496907 3.599186 3.601218 6.079291 3.807535 5.802998 4.609439 3.375045 1.335929 4.787414 4.861122 3.920421 0.000000 4.167662 3.807928 1.226753 5.613801 1.400620 3.944232 3.854104 4.690126 4.917817 4.256686 2.491814 4.840330 3.223296 4.684883 2.448321 4.244252 6.278082 5.255886 1.483462 4.195630 0.000000 5.711486 4.409641 4.497726 1.220496 5.380646 1.404807 4.692854 3.871761 4.604825 4.833027 6.026880 2.497804 5.460413 3.393003 4.168159 2.469376 5.612999 6.208320 4.326754 1.484863 4.526665 0.000000 7.087828 5.528628 4.850247 5.742295 5.026382 3.999156 1.110758 5.399582 2.178153 5.941239 6.440411 5.031210 6.910538 5.980275 2.159200 5.095958 2.716355 6.606740 2.696242 4.179242 4.151058 4.617761 0.000000 7.932495 6.687299 4.839122 6.967030 5.282158 5.366867 1.113418 5.386609 2.180965 5.634049 6.672734 6.537705 7.441284 7.313426 2.132989 5.542735 2.812964 5.917417 2.971303 4.979096 4.304857 5.790997 1.761870 0.000000 8.584435 7.956223 4.935198 4.869586 7.068045 5.519762 5.589406 1.111930 4.839301 2.182962 7.515395 6.850515 7.418869 7.374754 4.977097 2.135611 6.034601 2.822947 5.834483 3.156409 5.772978 4.438929 6.333159 6.324932 0.000000 8.161936 7.309903 4.222558 4.928987 6.195532 4.890072 3.908472 1.108126 3.167302 2.180045 6.943563 6.348225 7.107962 7.021550 3.462749 2.168463 4.455866 2.714788 4.529836 2.649287 4.809493 4.132547 4.740807 4.587463 1.762468 0.000000 7.965212 6.534957 4.955676 4.593651 6.111237 3.883821 2.178936 3.518607 1.116973 4.562920 7.261012 5.250517 7.451245 6.345743 2.721231 3.439956 2.173226 5.203183 3.852530 2.633055 4.863441 3.632477 2.583696 3.102222 4.194917 2.720114 0.000000 8.826763 7.616713 5.095023 6.161276 6.423332 5.364863 2.179431 3.697773 1.108120 4.356960 7.586746 6.776337 8.073683 7.702827 2.794011 4.248201 2.167735 4.483020 4.129908 3.914635 5.111797 5.149240 3.095683 2.511424 4.368149 2.648779 1.775929 0.000000 7.327191 7.268000 3.496999 5.646424 5.736182 5.794386 6.037780 2.180215 5.897437 1.107400 5.806844 7.001373 5.821175 7.026774 4.893750 2.774862 7.351253 2.168991 5.306933 4.038742 4.649060 5.068403 6.822263 6.635865 2.507569 3.095418 5.462324 5.426039 0.000000 6.605622 6.347480 2.168342 5.559445 4.429484 5.035363 4.502130 2.184694 4.644883 1.115530 4.840921 6.333841 5.194186 6.450647 3.268501 2.696424 6.155591 2.177592 3.695338 3.551234 3.193409 4.659728 5.325161 5.009414 3.104803 2.600244 4.425872 4.233134 1.763977 0.000000 3.738682 4.687175 2.492302 7.172693 2.119343 5.884146 6.472052 6.202833 7.472182 5.275045 1.121048 6.426565 2.167496 5.652707 5.031536 5.812733 8.886633 6.179435 4.107825 6.174666 2.662279 6.342762 6.799960 6.799019 7.127096 6.656838 7.364836 7.498302 5.168980 4.306268 0.000000 2.934588 4.137157 3.785992 7.837453 2.114374 6.242403 7.030679 7.627683 8.241826 6.876920 1.113388 6.451124 2.193447 5.512850 5.748116 7.049383 9.522323 7.823250 4.546085 7.133912 3.371020 7.024337 7.110661 7.300136 8.607378 7.983846 8.183999 8.455743 6.848452 5.855086 1.797087 0.000000 4.756072 2.795713 5.844621 3.689641 5.330348 2.117331 5.477901 6.867094 6.029387 7.547808 6.114231 1.114335 5.544950 2.198036 5.233293 5.570216 6.645136 8.884429 4.743094 4.489641 5.179490 3.315679 4.767828 6.393367 7.621691 6.918275 5.421557 6.935239 7.840658 6.992242 6.924164 6.735289 0.000000 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7.801290 8.086184 7.207891 8.863522 9.897014 10.138196 0.000000 4.209400 3.341040 1.906144 3.246753 3.591600 1.032810 5.167886 4.973155 5.393479 6.054036 3.819216 2.173146 3.383119 3.079753 3.821039 3.903107 6.930442 7.297343 3.638563 2.544175 2.761284 2.096335 5.803977 5.804416 5.636289 4.752167 5.099970 5.040602 6.489998 5.784773 3.861819 4.903058 2.432390 2.992603 4.204541 2.423436 4.059888 3.413936 3.275742 4.477885 7.413190 7.327734 7.458584 7.197732 8.108327 7.781046 4.400596 0.000000 5.097283 4.184531 3.394379 7.702409 2.616814 5.404502 2.811528 8.645362 3.951127 9.565853 4.087255 5.626484 4.927946 5.679768 2.139452 8.029267 5.081817 10.464101 1.099065 6.742915 2.228811 6.608070 2.493058 3.563086 9.384729 7.974840 3.811856 4.553957 10.288937 9.057983 4.571446 4.538952 5.151011 6.707243 5.968663 5.001490 6.291442 6.336430 3.093326 8.815199 5.557642 5.948467 4.961028 9.962163 11.197423 11.102857 2.297150 4.548731 0.000000 5.301009 5.249020 2.558338 3.393427 4.390360 2.588630 6.602978 2.824902 7.069227 3.987553 4.055241 4.051060 3.778688 4.903255 5.170139 2.148198 8.575735 5.111114 4.975180 1.098847 3.779888 2.228396 7.311687 6.955199 3.556431 2.502068 7.017320 6.585404 4.589638 3.866059 3.507030 5.086732 4.533398 4.504226 4.145067 2.865856 5.945659 4.814454 4.428607 3.099141 8.842938 9.056723 9.174700 4.986623 5.987890 5.572791 5.394101 2.250303 5.942119 0.000000 0.2383045 0.1150422 0.1042078 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= 279 280 281 281 281 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 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= 19306 NPrTT= 94072 LenC2= 15754 LenP2D= 45934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.41D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 273 273 273 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1680.64254167582 -1680.00425813405 0.638283541769 -1680.78634740674 -0.782089272686 -1680.92307661511 -0.136729208374 -1681.14682618531 -0.223749570200 -1681.19371602027 -0.046889834959 -1681.19733822515 -0.003622204878 -1681.19907590029 -0.001737675143 -1681.19914461059 -0.000068710291 -1681.19916951519 -0.000024904601 -1681.19917409804 -0.000004582850 -1681.19931374594 -0.000139647900 -1681.19931354652 0.000000199411 -1681.19931426298 -0.000000716457 -1681.19931453534 -0.000000272360 -1681.19931462167 -0.000000086327 -1681.19931462366 -0.000000001987 -1681.19931462387 -0.000000000212 -1681.19931462394 -0.000000000070 -1681.19931462391 0.000000000027 -1681.19931462 20 1.675775928514e+03 -8.436877753673e+03 2.838305002767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.48593977e-02 -1.53409388e+00 6.34946695e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.063838006 0.010747635 -0.039120885 0.024906672 -0.032438498 0.053337518 0.033471364 0.034999025 -0.042487970 -0.006629349 0.070586322 0.009564989 -0.001791633 0.004527663 -0.007126010 -0.008125487 0.007387095 0.004374320 0.002276591 -0.005036216 0.006118581 0.005560745 0.002711066 -0.001894764 0.001470288 0.004033150 0.000837695 -0.006574770 -0.006783116 -0.002757464 0.011302530 -0.012417269 -0.013139113 0.011479763 0.007151518 0.013637734 0.023845031 0.006352596 -0.021358829 -0.002977386 0.032926070 0.002837712 0.014017482 0.000303293 0.005424099 0.013335707 0.002118289 -0.010693405 0.005611545 0.002252856 0.003462006 0.000588348 -0.001199581 -0.006540594 -0.017402202 0.002080764 -0.011237039 -0.007412714 0.000147325 0.016785531 -0.038716850 -0.035446992 0.029951515 -0.005358567 -0.062563281 -0.002144619 0.000111590 0.000667800 -0.001644288 0.002698553 0.001370198 0.000350147 -0.000067436 0.000058928 -0.002319452 -0.002109081 -0.000351398 0.001378019 0.004339262 -0.011030156 0.002532673 -0.000519424 -0.000340579 -0.001067885 0.000459819 0.001917687 0.000043414 0.005137666 0.005458194 -0.000227461 -0.003704725 -0.000666041 0.008802859 0.002708295 0.004597177 0.002524327 -0.001421335 0.002072958 -0.003845321 0.001802270 -0.010244449 -0.006828159 -0.001580676 -0.002684318 0.003048645 -0.002698783 -0.003789379 0.000894411 0.000879504 -0.002356947 0.001150041 0.001962831 -0.003919630 0.002155903 -0.004460508 -0.001314739 -0.001861109 -0.003797410 0.002332136 0.000784424 0.001310898 -0.006642740 -0.000891853 0.004757612 0.002834535 0.001538100 -0.004910748 0.000884560 0.003980043 0.002256363 -0.005085793 0.005235973 -0.000744582 -0.002730637 -0.005289602 0.005744688 0.004979573 -0.000727561 0.000951547 -0.003518107 0.005008493 0.004785357 -0.004330717 -0.002365051 -0.002064486 -0.003651502 0.006134699 -0.000866163 0.003043670 -0.006325438 0.070586322 0.014841517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1681.25862404793 -1681.25865014962 -0.000026101692 -1681.25848102830 0.000169121321 -1681.25847921872 0.000001809581 -1681.25848212145 -0.000002902731 -1681.25848220954 -0.000000088090 -1681.25848241225 -0.000000202712 -1681.25848241936 -0.000000007103 -1681.25848241985 -0.000000000497 -1681.25848242012 -0.000000000266 -1681.25848242014 -0.000000000020 -1681.25848242 11 1.674465577306e+03 -8.183484052708e+03 2.712830721706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74115 1.22720 0.97952 1.00767 1.08615 0.91214 1.79384 1.81242 1.78556 0.21250 0.20939 0.21355 0.62614 0.87043 0.51735 0.56446 1.00327 0.40719 0.74114 1.22721 0.97945 1.00764 1.08353 0.91500 1.80762 1.79505 1.78928 0.21000 0.21192 0.21349 0.80926 0.64853 0.55756 0.88599 0.53856 0.57760 1.13244 0.85928 0.95887 0.88152 1.12326 1.05485 1.21970 0.35997 0.31430 0.45039 1.13250 0.85923 0.96996 0.85575 1.11644 1.03741 1.22661 0.41307 0.24054 0.44895 1.15917 0.83111 0.82577 0.72013 1.01480 1.07608 1.01560 0.19396 0.33223 0.20147 1.15917 0.83110 0.82266 0.73693 1.10002 1.00614 1.00071 0.38961 0.17306 0.19256 1.17427 0.81421 0.72611 0.65172 0.92874 0.88505 0.85972 0.20263 0.13709 0.06472 1.17428 0.81421 0.72595 0.64910 0.89308 0.91700 0.86123 0.15884 0.18160 0.06805 1.17432 0.81432 0.72676 0.60451 0.92408 0.88078 0.84038 0.20395 0.13619 0.04525 1.17432 0.81431 0.72679 0.60158 0.89137 0.91297 0.84037 0.15409 0.19053 0.04234 1.17433 0.81428 0.73538 0.59344 0.95778 0.86132 0.81248 0.18958 0.08289 0.10459 1.17430 0.81430 0.73255 0.60263 0.84045 0.96653 0.83257 0.04803 0.22512 0.10890 1.17436 0.81416 0.71642 0.79219 0.84983 0.89532 0.88899 0.18440 0.14319 0.22169 1.17441 0.81416 0.72341 0.77156 0.87786 0.78293 0.95722 0.12204 0.13018 0.29045 1.17452 0.81401 0.76576 0.49539 0.88719 0.81837 0.84828 0.09092 0.12848 0.04981 1.17450 0.81403 0.76209 0.50212 0.75984 0.94827 0.85125 0.13127 0.09890 0.05068 1.17426 0.81438 0.72527 0.68488 0.91606 0.90172 0.88398 0.21870 0.19755 0.16463 1.17426 0.81437 0.72532 0.68377 0.89907 0.91350 0.88751 0.19346 0.22214 0.17229 1.17439 0.81406 0.75391 0.52791 0.90388 0.85007 0.86527 0.14450 0.20753 0.14045 1.17440 0.81400 0.75526 0.53464 0.81348 0.93680 0.86478 0.22136 0.14889 0.13214 1.17456 0.81412 0.79583 0.20995 0.80594 0.81658 0.85810 0.04273 0.06506 0.08932 1.17456 0.81413 0.79263 0.22806 0.78460 0.84615 0.85226 0.15609 0.02697 0.10990 0.51325 0.27878 0.50771 0.28659 0.50839 0.29207 0.51345 0.27857 0.51337 0.27122 0.51377 0.28084 0.51394 0.28157 0.51377 0.27813 0.50800 0.24500 0.51368 0.26246 0.51328 0.26093 0.50444 0.23678 0.50608 0.22187 0.50525 0.17010 0.50876 0.22395 0.50392 0.18987 0.50957 0.23078 0.50973 0.23086 0.51038 0.27909 0.51067 0.26606 0.51073 0.27700 0.51097 0.27890 0.51109 0.27034 0.51051 0.27935 0.49488 0.19289 0.47316 0.15094 0.51397 0.26610 0.51074 0.22430 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.030066 0.001191 -0.354592 -0.300455 -0.370320 -0.411957 -0.444272 -0.443336 -0.350547 -0.348695 -0.326076 -0.345379 -0.680557 -0.644209 -0.072725 -0.092935 -0.681428 -0.685701 -0.381960 -0.395763 0.327799 0.214634 0.207968 0.205697 0.199543 0.207984 0.215409 0.205386 0.204492 0.208093 0.247005 0.223863 0.225795 0.258777 0.272057 0.324654 0.267288 0.306216 0.259655 0.259413 0.210525 0.223272 0.212265 0.210130 0.218574 0.210137 0.312230 0.375904 0.219932 0.264955 0.00000 7.72789770e-02 -2.29468820e+00 5.63572680e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1964 -5.8325 0.1432 5.8376 -153.9703 -152.8981 -128.6042 2.7441 3.3064 -5.8418 -8.8128 -7.7405 16.5533 2.7441 3.3064 -5.8418 51.9260 -97.2867 -32.4779 -20.2885 0.7667 -28.2901 14.0267 4.2142 1.6406 -34.7021 -3923.8857 -5163.7951 -7100.5843 -240.2902 505.0474 -206.2091 1678.9072 533.7710 1712.6698 -1356.0282 -1785.9737 -1886.3019 566.9356 127.7973 -87.3006 0 -1681.2584824 7.498E-9 1.56E-5 -6.5521001,-5.7548965,12.3069966,2.0401819,2.4582167,-4.3432602 C01 [X(C16H28N2O2S2)] 0.077279 -2.2946882 0.0563573 @ 0.000019645 -0.000001003 0.000018927 -0.000015934 -0.000000554 -0.000019814 -0.000024030 -0.000024886 0.000025117 -0.000022920 0.000028058 -0.000006013 -0.000026233 0.000059626 0.000035906 -0.000019646 -0.000013434 0.000011813 -0.000007194 -0.000007759 -0.000007003 -0.000019509 0.000007882 -0.000017649 -0.000004085 0.000011827 0.000008478 0.000016396 -0.000002314 0.000009612 0.000005464 -0.000012606 -0.000033557 -0.000016181 0.000014897 0.000037980 -0.000018007 -0.000015906 -0.000004681 -0.000023625 -0.000025942 -0.000024105 0.000022818 0.000001564 0.000007076 -0.000002185 -0.000023301 0.000012917 0.000002206 0.000003305 0.000007805 -0.000000578 0.000000978 0.000005643 -0.000025473 0.000019364 0.000020522 0.000023199 0.000021510 -0.000035904 0.000067495 -0.000012343 -0.000040202 0.000027524 -0.000028984 0.000012330 0.000004981 -0.000000047 -0.000001030 0.000008451 0.000012143 0.000008739 0.000001747 0.000002114 0.000008547 0.000000127 0.000003378 -0.000001976 0.000004919 0.000002516 0.000002497 -0.000001596 0.000004892 0.000002141 -0.000001295 0.000001962 0.000002193 -0.000003621 -0.000001918 -0.000002512 0.000010125 -0.000000974 -0.000015985 0.000001441 -0.000000883 0.000007708 -0.000002576 -0.000006051 -0.000009499 0.000004088 -0.000003052 -0.000006217 0.000004212 -0.000009960 0.000003748 -0.000005611 -0.000022158 0.000001189 0.000006835 0.000004271 -0.000001866 -0.000002329 -0.000011686 -0.000001165 -0.000001181 -0.000004893 -0.000008173 -0.000017604 0.000003439 0.000001083 0.000000857 0.000005985 0.000000745 -0.000000522 0.000001872 0.000000551 0.000003589 0.000004562 -0.000001308 0.000003328 0.000003029 0.000000213 0.000000783 -0.000000573 0.000000542 -0.000004593 0.000001406 -0.000001615 0.000012683 -0.000021927 -0.000011542 0.000012329 0.000040148 -0.000001193 0.000010257 -0.000006799 0.000003408 -0.000008971 -0.000000773 -0.000004422 316.3133999999998 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,19,20,11,12,13,14,21,22,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:50SSO1O1NNCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s5;s6;s1s11;s2s12;s7;s8;s9;s10;s15;s16;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s5;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000194974 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H28N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.3133999999998 0 1 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,19,20,11,12,13,14,21,22,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:50SSO1O1NNCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s5;s6;s1s11;s2s12;s7;s8;s9;s10;s15;s16;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s5;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25759.inp" -scrdir="/scratch/" chk=000194974-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 000194974 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000181 0.000057 0.076257 0.024413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.183131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.9292384667 292 664 292 93 93 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 0 316.3133999999998 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,19,20,11,12,13,14,21,22,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:50SSO1O1NNCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s5;s6;s1s11;s2s12;s7;s8;s9;s10;s15;s16;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s5;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276175 0.000000 4.439476 3.983247 0.000000 5.445484 5.056868 4.953640 0.000000 3.317392 3.544010 2.321093 6.356314 0.000000 4.279459 3.376444 2.919327 2.334288 4.397857 0.000000 7.288810 5.756307 4.409012 8.221903 4.979492 5.956920 0.000000 7.351894 7.763028 5.269875 4.420642 6.823373 4.975016 9.265662 0.000000 7.759086 5.886822 5.171165 8.108474 5.984503 5.975252 1.556077 9.729479 0.000000 7.637468 8.445100 6.287533 5.197129 7.457829 5.998733 10.501571 1.554782 11.040260 0.000000 2.900789 3.951798 2.838632 5.983406 1.470720 4.453027 6.355845 6.083318 7.296993 6.459178 0.000000 4.339079 2.872539 3.943195 2.823954 5.034023 1.462497 6.058063 6.338166 5.780909 7.302514 5.267210 0.000000 1.895455 3.256707 3.245704 4.853653 2.538878 3.676002 6.996954 5.708984 7.664036 6.005757 1.541734 4.370563 0.000000 3.282703 1.908686 4.524954 3.570526 4.893517 2.527587 6.665417 7.130762 6.487989 7.851279 5.012819 1.544259 3.920950 0.000000 6.097686 4.778858 2.903843 6.990640 3.686225 4.702654 1.506404 7.867074 2.545145 9.051948 4.976283 5.034415 5.597668 5.658493 0.000000 6.409625 6.611483 4.679816 2.912892 6.294725 3.685171 8.633823 1.508646 8.929796 2.549191 5.644616 4.959234 4.988277 5.767359 7.243706 0.000000 9.148896 7.231372 6.671294 9.562980 7.354966 7.481815 2.572415 11.190614 1.543272 12.530054 8.721533 7.196524 9.147085 7.860682 3.913631 10.418323 0.000000 8.881516 9.769135 7.254356 6.695898 8.372814 7.361551 11.363754 2.574606 12.012435 1.543510 7.370545 8.720271 7.152267 9.303033 9.939630 3.919397 13.463869 0.000000 5.020222 4.027008 2.441607 6.862224 2.427099 4.556140 2.552773 7.699319 3.642822 8.708065 3.818510 4.938150 4.567280 5.239001 1.361107 7.082898 4.971128 9.616962 0.000000 5.425579 5.383803 3.446206 2.449241 5.152710 2.422921 7.363043 2.552635 7.654424 3.658367 4.698422 3.800188 4.072536 4.664282 5.967528 1.360665 9.162793 4.981669 5.795778 0.000000 4.081445 3.602081 1.283505 5.880877 1.380403 3.715854 3.913311 6.444131 4.861312 7.340481 2.499977 4.410788 3.233508 4.666313 2.485644 5.857693 6.295565 8.277827 1.488514 4.615904 0.000000 4.905349 4.492615 3.704052 1.276739 5.255064 1.391216 7.173444 3.918577 7.221223 4.881989 4.966457 2.482462 4.042535 3.395833 5.870755 2.488194 8.719324 6.312828 5.722178 1.495852 4.697460 0.000000 7.290423 5.829950 4.938301 8.908782 4.998826 6.595921 1.107172 10.020071 2.191481 11.173686 6.449754 6.610229 7.177494 6.992311 2.161781 9.385291 2.816467 12.036908 2.693681 8.088538 4.177177 7.865445 0.000000 8.180706 6.762468 4.884770 8.845633 5.612470 6.639131 1.110892 9.467391 2.172092 10.745749 6.946188 6.886352 7.705983 7.611499 2.144742 8.978893 2.763212 11.487622 3.253982 7.780429 4.513435 7.755608 1.782351 0.000000 8.358151 8.603136 6.002721 4.891244 7.738970 5.598559 9.728590 1.111424 10.111576 2.170795 7.099455 6.915737 6.750759 7.854688 8.402006 2.147964 11.521164 2.767503 8.388687 3.243275 7.230742 4.508700 10.558655 9.850409 0.000000 7.204176 7.606696 4.661905 4.944125 6.205772 4.983898 8.612045 1.107450 9.213424 2.191963 5.542853 6.424153 5.443145 7.225975 7.215504 2.161206 10.655279 2.818114 7.037310 2.688401 5.806518 4.179033 9.343687 8.742735 1.781237 0.000000 7.097335 5.087349 5.120718 7.690245 5.745426 5.570633 2.184036 9.752717 1.107121 11.001659 7.028507 5.152521 7.235103 5.696376 2.799872 8.821961 2.185182 12.077937 3.597791 7.506229 4.735929 6.889617 2.530363 3.086265 10.202907 9.317602 0.000000 7.956203 6.085742 5.013220 7.559115 6.237785 5.562616 2.187025 9.125750 1.108265 10.506838 7.432852 5.448696 7.702112 6.389980 2.752415 8.328642 2.183091 11.472605 3.995563 7.112833 4.984885 6.704216 3.101184 2.532655 9.412478 8.657950 1.775608 0.000000 7.980463 8.767917 6.994521 5.045757 8.182717 6.261229 11.188637 2.184872 11.611876 1.108304 7.165029 7.447025 6.507293 7.965673 9.748236 2.758039 13.108282 2.183532 9.425552 4.014072 8.062031 5.008892 11.879642 11.485815 2.529037 3.100805 11.509397 11.042004 0.000000 6.809973 7.844329 5.919932 5.146771 6.786269 5.767960 10.268095 2.183255 10.878302 1.107550 5.659986 7.045711 5.181029 7.401568 8.781765 2.800000 12.392916 2.185662 8.282160 3.621609 6.849990 4.763309 10.850141 10.582161 3.085849 2.534664 10.775879 10.444859 1.774149 0.000000 3.851828 4.795609 2.682390 5.947008 2.099663 4.554514 6.556802 5.293782 7.557862 5.676152 1.107399 5.612824 2.152947 5.612200 5.119293 5.080853 8.997158 6.461443 4.123571 4.265979 2.719589 4.860300 6.775442 7.000136 6.293043 4.643841 7.426995 7.577590 6.486303 4.929030 0.000000 3.137641 4.557645 3.884016 6.931540 2.089472 5.497667 7.047466 6.892759 8.069735 7.086586 1.103995 6.221880 2.183350 5.784134 5.758701 6.552722 9.430933 7.897747 4.502504 5.702015 3.364712 5.981165 6.997116 7.630563 7.939866 6.342353 7.784001 8.306654 7.799282 6.194467 1.791468 0.000000 4.874399 3.013621 3.952815 3.774889 5.093387 2.105825 5.209638 7.002481 4.771153 8.089252 5.618923 1.105609 4.967361 2.185206 4.368242 5.700417 6.143179 9.443263 4.478403 4.471855 4.284471 3.310482 5.783589 6.060594 7.518164 6.973990 4.116758 4.448095 8.308892 7.871108 5.986772 6.577888 0.000000 5.168723 3.830451 4.867369 2.408777 6.094409 2.079515 6.928713 6.431238 6.494886 7.386207 6.219590 1.107403 5.206428 2.150333 5.972473 4.970723 7.843512 8.844273 5.989876 4.011958 5.457995 2.555463 7.543633 7.713320 6.893578 6.685405 5.878890 6.044028 7.379357 7.238135 6.496258 7.174966 1.795018 0.000000 2.418450 4.172461 4.133417 5.071066 3.471121 4.364451 8.066592 5.545405 8.749267 5.554860 2.179876 5.114253 1.105937 4.611862 6.645280 4.947238 10.240182 6.667690 5.619224 4.298342 4.239467 4.414661 8.253724 8.737950 6.635020 5.374675 8.329558 8.750752 6.005200 4.614391 2.514902 2.474810 5.841951 5.814037 0.000000 2.462014 3.125368 2.720807 3.837753 2.874437 2.635217 6.679367 4.976843 7.208897 5.471463 2.199935 3.496091 1.099838 3.343982 5.245016 4.092069 8.732043 6.723119 4.430439 3.067916 3.080963 2.955279 7.016835 7.370294 5.960441 4.787275 6.803083 7.107468 5.925660 4.790999 2.479324 3.105230 4.160235 4.280875 1.789443 0.000000 3.998277 2.454941 5.514723 4.253397 5.798480 3.467785 7.113430 8.118792 6.739071 8.837162 6.005621 2.194617 4.924783 1.104543 6.285857 6.709342 7.991866 10.313560 5.947892 5.652649 5.568299 4.293347 7.387552 8.108142 8.793900 8.264492 5.838430 6.681540 8.878582 8.410501 6.667347 6.711689 2.556717 2.458370 5.585137 4.426054 0.000000 2.989258 2.471407 4.841166 3.205991 5.110448 2.760286 7.547844 6.733278 7.482037 7.267807 4.906622 2.197591 3.578948 1.101407 6.424616 5.372473 8.891752 8.749820 5.886925 4.432136 5.077129 3.215958 7.873903 8.457805 7.513457 6.930687 6.734675 7.354502 7.302490 6.756887 5.468910 5.614449 3.106017 2.546313 4.035450 3.042577 1.797000 0.000000 6.294451 5.004536 2.542231 6.325658 4.011480 4.148376 2.236695 7.046705 2.892256 8.323774 5.090842 4.656127 5.578607 5.540265 1.101489 6.438450 4.315564 9.206029 2.104096 5.207914 2.652173 5.193965 3.135051 2.586348 7.494912 6.424406 3.226640 2.652035 8.998593 8.162827 5.058102 6.001906 4.043433 5.492413 6.571167 5.040969 6.232180 6.255333 0.000000 6.755494 6.938103 5.543577 2.551235 7.090714 4.016337 9.388903 2.240396 9.549686 2.887166 6.405869 5.077210 5.539687 5.833077 8.032335 1.101650 11.028441 4.318417 7.886497 2.104080 6.685637 2.650657 10.145886 9.790777 2.603122 3.136288 9.363576 8.918156 2.648317 3.206955 5.951742 7.288670 5.915084 4.865791 5.421154 4.632052 6.671048 5.337307 7.228072 0.000000 9.878605 8.059585 6.998517 10.090454 7.809344 8.028086 2.840163 11.346639 2.198358 12.724439 9.168211 7.898821 9.702894 8.673256 4.220143 10.693623 1.106298 13.558206 5.383490 9.491382 6.695559 9.193243 3.189546 2.574482 11.610332 10.752299 3.110318 2.544848 13.349742 12.645696 9.330957 9.884223 6.873593 8.532875 10.778174 9.270642 8.884187 9.670768 4.516493 11.357857 0.000000 9.622758 7.569847 7.328499 9.695399 8.118777 7.750750 3.536766 11.635504 2.198823 13.003367 9.440934 7.307150 9.721425 8.001839 4.735362 10.775986 1.104990 13.996357 5.795523 9.538510 7.040565 8.967758 3.827479 3.784023 11.918226 11.184008 2.528689 2.531312 13.508835 12.906585 9.743390 10.190451 6.213522 7.829395 10.810478 9.239730 8.004762 9.067302 5.012124 11.297929 1.786962 0.000000 9.199798 7.334860 7.077945 10.196831 7.419140 8.039604 2.833824 11.863631 2.199003 13.142130 8.841957 7.703495 9.336645 8.179378 4.250443 11.089407 1.106170 14.080037 5.092111 9.796247 6.511368 9.336255 2.626710 3.117479 12.267849 11.296260 2.554088 3.109758 13.745704 12.925444 9.208524 9.446083 6.670112 8.424214 10.439508 9.041356 8.272544 9.211884 4.879039 11.718803 1.786771 1.786272 0.000000 8.801318 9.693059 6.871933 7.096346 7.919714 7.416503 10.884112 2.836145 11.647260 2.198805 6.969995 8.832453 6.982631 9.424419 9.479089 4.253774 13.070773 1.106400 9.141434 5.098177 7.836945 6.524309 11.526197 10.942782 3.123028 2.628571 11.779526 11.152863 3.109915 2.555098 5.977827 7.456634 9.472727 9.079318 6.562414 6.628052 10.477137 8.948507 8.785874 4.879853 13.111631 13.672778 13.653766 0.000000 9.263552 10.352622 8.064546 7.359378 8.974050 8.135284 12.268455 3.539544 12.947638 2.201267 7.853306 9.452225 7.589260 9.905312 10.819995 4.742178 14.416741 1.105390 10.404411 5.812822 9.017807 7.064967 12.893782 12.425300 3.787908 3.830958 12.971166 12.446512 2.533481 2.531244 6.984101 8.263309 10.236342 9.568317 6.964855 7.270770 10.903423 9.261605 10.137142 5.011707 14.540391 14.960604 14.997445 1.787300 0.000000 9.737859 10.457970 7.825466 7.021396 9.153027 7.809285 11.766903 2.841426 12.344225 2.197939 8.246269 9.157602 8.020315 9.874586 10.390870 4.227072 13.760389 1.106499 10.198484 5.387216 8.924776 6.706767 12.510591 11.830402 2.577903 3.187553 12.461932 11.722721 2.545732 3.110472 7.323529 8.842176 9.842664 9.192434 7.607776 7.493185 10.856720 9.366910 9.577283 4.528988 13.802326 14.251256 14.442337 1.786066 1.787426 0.000000 3.445552 3.637996 3.223160 7.163540 1.020806 5.161786 4.995997 7.836053 6.036422 8.430459 2.150936 5.588275 3.162425 5.263042 3.915612 7.284795 7.296044 9.333833 2.557153 6.126845 2.074743 6.115829 4.789973 5.686468 8.758596 7.219049 5.737590 6.461643 9.143762 7.717267 2.938927 2.324490 5.554936 6.677889 4.057059 3.664163 6.046607 5.545684 4.480211 8.047947 7.801290 8.086183 7.207892 8.863522 9.897014 10.138196 0.000000 4.209399 3.341040 1.906144 3.246753 3.591600 1.032810 5.167886 4.973155 5.393479 6.054036 3.819215 2.173146 3.383118 3.079754 3.821039 3.903106 6.930442 7.297343 3.638563 2.544175 2.761285 2.096335 5.803977 5.804417 5.636289 4.752167 5.099970 5.040602 6.489998 5.784773 3.861819 4.903057 2.432390 2.992602 4.204540 2.423435 4.059887 3.413936 3.275742 4.477886 7.413191 7.327734 7.458585 7.197732 8.108327 7.781046 4.400596 0.000000 5.097283 4.184532 3.394379 7.702410 2.616814 5.404502 2.811529 8.645363 3.951128 9.565854 4.087255 5.626484 4.927947 5.679769 2.139453 8.029268 5.081817 10.464101 1.099065 6.742915 2.228812 6.608070 2.493058 3.563086 9.384730 7.974839 3.811857 4.553958 10.288938 9.057983 4.571446 4.538951 5.151011 6.707243 5.968663 5.001490 6.291442 6.336430 3.093327 8.815199 5.557643 5.948467 4.961028 9.962163 11.197424 11.102858 2.297150 4.548732 0.000000 5.301009 5.249021 2.558339 3.393427 4.390360 2.588630 6.602978 2.824902 7.069227 3.987553 4.055241 4.051061 3.778689 4.903256 5.170138 2.148198 8.575735 5.111114 4.975180 1.098847 3.779888 2.228395 7.311686 6.955200 3.556431 2.502067 7.017320 6.585404 4.589638 3.866059 3.507031 5.086732 4.533398 4.504226 4.145067 2.865857 5.945660 4.814454 4.428607 3.099141 8.842938 9.056723 9.174701 4.986622 5.987890 5.572791 5.394100 2.250303 5.942119 0.000000 C16H28N2O2S2 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 0 316.3133999999998 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,19,20,11,12,13,14,21,22,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,19.1,20.1/rA:50SSO1O1NNCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s5;s6;s1s11;s2s12;s7;s8;s9;s10;s15;s16;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s5;s6;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2383045 0.1150422 0.1042078 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= 19306 NPrTT= 94072 LenC2= 15754 LenP2D= 45934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.41D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 273 273 273 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1680.71733157924 -1680.04879556509 0.668536014148 -1680.81722734434 -0.768431779252 -1681.14166872954 -0.324441385197 -1681.19979183082 -0.058123101285 -1681.25321473930 -0.053422908475 -1681.25676057675 -0.003545837450 -1681.25828877371 -0.001528196960 -1681.25838145564 -0.000092681934 -1681.25839574934 -0.000014293695 -1681.25844623702 -0.000050487678 -1681.25844528351 0.000000953507 -1681.25844689523 -0.000001611719 -1681.25844694114 -0.000000045913 -1681.25844707674 -0.000000135602 -1681.25844708334 -0.000000006593 -1681.25844708388 -0.000000000548 -1681.25844708389 -0.000000000011 -1681.25844708 18 1.674465665409e+03 -8.183484281978e+03 2.712830931019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591479. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.58D+02 7.99D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.05D+02 3.99D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.44D+00 1.95D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 5.33D-04 1.95D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 77 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 3.15D-08 1.58D-05. 3 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 2.65D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 7.09D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 683 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.127 -0.045 213.665 -24.967 -13.328 219.154 485.091 7.311 371.962 -39.224 -55.166 397.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5362.200S Thu Nov 2 08:52:36 2017 -88.10265 -88.09835 -18.74235 -18.70819 -14.04166 -14.00233 -10.01362 -9.97865 -9.95369 -9.93255 -9.93097 -9.92664 -9.92621 -9.91956 -9.91182 -9.90572 -9.90014 -9.89347 -9.89166 -9.89128 -9.88995 -9.88090 -7.70152 -7.69732 -5.72608 -5.72219 -5.72047 -5.71610 -5.70975 -5.70543 -0.95327 -0.91946 -0.85665 -0.82256 -0.74956 -0.73778 -0.72697 -0.71513 -0.70033 -0.68304 -0.66422 -0.63811 -0.62301 -0.60680 -0.57864 -0.55548 -0.54193 -0.53408 -0.52505 -0.51785 -0.50497 -0.49150 -0.47735 -0.45106 -0.44250 -0.42425 -0.42278 -0.41426 -0.41224 -0.40296 -0.39202 -0.38950 -0.38232 -0.37676 -0.37110 -0.37044 -0.36173 -0.35706 -0.35316 -0.35085 -0.34730 -0.34476 -0.33039 -0.32861 -0.32605 -0.31680 -0.31094 -0.30800 -0.30691 -0.29789 -0.29542 -0.29458 -0.28873 -0.28103 -0.27456 -0.23954 -0.23543 -0.21986 -0.21620 -0.21107 -0.20048 -0.19698 -0.18314 -0.10086 -0.08121 -0.05173 0.00524 0.00980 0.02557 0.04410 0.05507 0.07778 0.08564 0.08848 0.09276 0.10038 0.10567 0.10664 0.11100 0.11575 0.11842 0.12591 0.13082 0.13156 0.13346 0.14341 0.14638 0.14757 0.15514 0.15683 0.16107 0.16666 0.16851 0.17297 0.17548 0.17596 0.17892 0.18058 0.18442 0.19063 0.19348 0.19512 0.19867 0.20339 0.20866 0.21648 0.22071 0.23659 0.23906 0.24330 0.24872 0.25451 0.25814 0.26247 0.26767 0.26891 0.27126 0.27628 0.27693 0.28283 0.28789 0.29329 0.29771 0.30375 0.30795 0.31397 0.31669 0.32524 0.32813 0.33587 0.33774 0.34368 0.35193 0.35478 0.36385 0.36890 0.37125 0.37616 0.38450 0.39042 0.39175 0.40000 0.40149 0.41114 0.41578 0.42017 0.43072 0.44373 0.45472 0.46286 0.47269 0.47776 0.48364 0.49106 0.50239 0.50970 0.51946 0.52551 0.52775 0.53983 0.54375 0.55559 0.56117 0.57249 0.60444 0.61117 0.62454 0.63256 0.63977 0.64706 0.66937 0.67227 0.68434 0.70418 0.71875 0.72255 0.75478 0.77534 0.79468 0.80852 0.81089 0.83408 0.84392 0.85062 0.86864 0.87269 0.88755 0.89984 0.90399 0.91487 0.92085 0.94575 0.94863 0.95265 0.96994 0.98487 0.99903 1.00246 1.01757 1.02600 1.03829 1.04030 1.04854 1.05353 1.07529 1.08783 1.09093 1.09731 1.10081 1.10835 1.11104 1.12193 1.12791 1.14089 1.14865 1.15449 1.19107 1.21011 1.24104 1.26385 1.29433 1.31042 1.34449 1.36151 1.36930 1.40317 1.41935 1.43118 1.47792 1.49875 1.72221 1.76613 5.09971 5.13563 5.14535 5.14925 5.19623 5.21459 7.33303 7.36042 22.34261 22.37508 22.48986 22.50075 22.51141 22.51683 22.54329 22.56067 22.60876 22.62056 22.62715 22.64043 22.65054 22.66705 22.71692 22.75702 31.49338 31.53695 41.57961 41.58655 191.55030 191.58620 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.030059 0.001140 -0.354687 -0.300464 -0.370444 -0.411875 -0.444281 -0.443460 -0.350539 -0.348582 -0.325873 -0.345486 -0.680534 -0.644071 -0.072704 -0.092950 -0.681372 -0.685654 -0.382086 -0.395705 0.328008 0.214531 0.207971 0.205702 0.199565 0.208014 0.215401 0.205393 0.204489 0.208060 0.246944 0.223837 0.225805 0.258797 0.272049 0.324647 0.267270 0.306204 0.259626 0.259392 0.210510 0.223263 0.212249 0.210112 0.218557 0.210120 0.312233 0.375909 0.219965 0.264947 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 S O O N N C C C C C C C C C C C C C C C C 0.030059 0.001140 -0.354687 -0.300464 -0.058211 -0.035966 -0.030608 -0.035882 0.070255 0.063967 0.144909 0.139116 -0.083839 -0.070597 0.186923 0.166441 -0.035351 -0.046865 -0.162121 -0.130758 0.328008 0.214531 0.00000 -1.36441135e+00 -5.22138273e-01 -1.77221104e+00 2.94126539e+02 -4.45618689e-02 2.13665279e+02 -2.49672438e+01 -1.33275233e+01 2.19154198e+02 -6.5240 -0.0008 0.0013 0.0017 2.0501 7.4684 11.6149 16.4856 24.2786 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 11.1109 16.1275 24.1993 25.6450 41.0060 50.8365 54.8866 60.6482 71.0770 75.9895 81.7104 88.6746 102.7942 107.4226 118.9321 142.1267 155.8362 165.8376 173.9118 201.0705 225.6545 231.1003 238.5746 245.3376 250.9636 267.7977 268.2733 285.8490 294.5647 321.2924 340.0007 403.4968 418.5874 419.9221 458.0862 466.7910 497.9711 503.8196 541.9374 591.5462 601.9945 682.9741 685.7354 695.4905 708.8743 741.0119 743.4684 776.8910 810.2153 811.7669 834.6846 838.3851 870.7965 872.1198 897.0363 904.4907 922.1822 928.9571 946.4725 962.5367 986.4431 997.7152 1011.1263 1013.1673 1031.6733 1035.5097 1058.9612 1060.0580 1090.5617 1093.3217 1095.0459 1097.0860 1138.3454 1141.2839 1164.7261 1190.6227 1205.9449 1208.9116 1230.7679 1233.2197 1238.1245 1247.2254 1259.5664 1260.4485 1282.4795 1282.6273 1291.8325 1294.3881 1300.5611 1309.4283 1327.9889 1330.7416 1345.4927 1349.3459 1357.3918 1364.2998 1388.2286 1390.1460 1422.6847 1426.4043 1436.0170 1437.5292 1458.3971 1459.0461 1473.5867 1473.6837 1476.3631 1478.1407 1485.4958 1485.8868 1500.1253 1520.2069 1571.1538 1596.6004 1668.2771 1672.3125 2951.6507 2958.5670 2972.5992 2975.8097 2980.1523 2982.4776 2991.5731 2997.1176 3013.2241 3018.0473 3022.9781 3024.5620 3037.4815 3041.9865 3054.9143 3070.9268 3071.1721 3073.3823 3074.2431 3078.2186 3088.1200 3090.8066 3102.3731 3110.7552 3114.0917 3118.2839 3349.4837 3561.9644 4.2735 4.4176 4.5970 4.1838 4.1442 2.9141 2.1625 2.9754 2.7441 3.8110 3.9608 4.6986 4.2580 4.3740 5.8759 4.1208 3.1009 3.9584 3.6274 2.5153 1.2556 1.3644 2.9369 2.6439 3.5354 3.6629 3.3123 2.5349 2.8482 2.8512 2.5069 7.0132 3.4048 3.7971 3.0041 3.5462 2.2725 3.0802 1.4398 4.5321 4.5163 3.6499 3.8973 3.5782 3.5067 1.1442 1.1631 1.1640 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