Gaussian 09 GINC-KIMIK2022 CBGUSER 000230548 EM64L-G09RevD.01 4-Jan-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 228.24649999999986 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.1,13.1/rA:29SSO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29037.inp" -scrdir="/scratch/" chk=000230548.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 000230548 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 3 4 6 8 5 9 6 7 16 17 18 8 19 20 21 22 10 23 24 11 12 13 25 14 26 15 27 15 28 29 1.4494 1.4474 1.7767 1.7725 1.8279 1.8241 1.5171 1.5404 1.1162 1.1056 1.112 1.5265 1.108 1.1124 1.107 1.1077 1.494 1.1064 1.1064 1.4043 1.4043 1.3971 1.0887 1.3972 1.0887 1.3986 1.0891 1.3985 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 5 2 2 2 6 6 7 1 1 1 5 5 17 5 5 5 8 8 19 1 1 1 7 7 21 2 2 2 10 10 23 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 6 8 6 8 8 9 6 7 16 7 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 118.8365 108.9185 108.9738 109.5394 109.8035 98.9243 102.9186 111.721 105.9267 108.9724 109.5726 110.3466 110.2114 105.3942 112.3124 110.8827 112.2894 112.2539 103.8871 108.7917 110.6012 111.3809 111.0989 109.7223 105.2285 106.0521 112.3384 111.6196 111.3428 111.5453 104.0838 104.2215 110.6657 110.5479 112.3191 112.3517 106.8025 120.1811 120.1596 119.6593 120.0117 120.1734 119.8136 120.012 120.1571 119.8297 120.2364 119.8035 119.9601 120.2359 119.8087 119.9553 119.8441 120.0738 120.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 6 6 6 9 9 9 5 5 5 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 5 5 5 19 19 19 20 20 20 2 2 23 23 24 24 9 9 12 12 9 9 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 17 18 5 17 18 5 17 18 7 21 22 7 21 22 7 21 22 6 7 16 10 23 24 1 17 18 1 17 18 1 17 18 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 101.7398 -20.8235 -136.5605 -126.7583 110.6784 -5.0586 -11.9469 -134.5102 109.7528 -122.0419 116.1099 -0.3677 106.2077 -15.6406 -132.1182 -8.3985 -130.2468 113.2756 75.1192 -165.6269 -47.0708 -179.4311 59.6179 -58.5026 146.1359 -91.2861 25.3294 29.0623 151.6404 -91.7442 -92.4661 30.1119 146.7274 -157.4206 80.2944 -36.3546 -36.762 -159.047 84.304 84.8477 -37.4373 -154.0862 26.3133 148.796 -95.4085 148.2964 -89.2208 26.5747 -95.7647 26.718 142.5135 89.751 -90.1984 -150.4079 29.6427 -29.9657 150.0849 179.8249 -0.5884 -0.2254 179.3613 -179.82 0.5767 0.2303 -179.373 0.0436 179.9334 -179.5446 0.3452 -0.0535 -179.9514 179.5512 -0.3467 0.1342 -179.9851 -179.7554 0.1253 -0.1292 179.9901 179.7685 -0.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 6891 LenP2D= 21881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.05D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00247 0.00306 0.00490 0.00727 0.01559 0.01831 0.02049 0.02075 0.02086 0.02106 0.02109 0.02118 0.02119 0.02126 0.02500 0.04440 0.04701 0.04796 0.05053 0.05330 0.05444 0.05997 0.06394 0.06640 0.07093 0.07327 0.07486 0.07692 0.07880 0.07978 0.09618 0.10073 0.10368 0.11248 0.12498 0.13786 0.14637 0.15997 0.15999 0.16000 0.16001 0.16002 0.19388 0.19800 0.21619 0.21998 0.22007 0.22315 0.23510 0.24163 0.24562 0.25032 0.25710 0.26893 0.27914 0.29820 0.31523 0.32193 0.32358 0.32531 0.32827 0.32905 0.32944 0.32987 0.33014 0.33093 0.33874 0.34917 0.34941 0.34966 0.35000 0.35491 0.41513 0.41637 0.45108 0.45825 0.45857 0.47405 0.59432 0.96460 RFO step: Lambda=-1.43766909D-07. 1 2 3 0.00223401 0.00000246 0.00000000 0.00000149 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.09380 3.08994 3.73986 3.72286 3.58943 3.63622 2.88072 2.94317 2.08940 2.07594 2.07951 2.89806 2.08658 2.09009 2.07602 2.07887 2.85270 2.08495 2.08172 2.68075 2.68221 2.66984 2.07259 2.66794 2.07237 2.67207 2.07027 2.67380 2.07039 2.07040 2.11989 1.91096 1.90088 1.92645 1.92455 1.61413 1.73546 1.95474 1.89062 1.87145 1.89998 1.93115 1.91525 1.80455 1.82478 1.81763 2.02850 1.98375 1.97350 1.90567 1.91351 1.90750 1.93093 1.92403 1.88199 1.82488 1.83011 1.80645 2.01261 1.99893 1.96265 1.90874 1.85425 1.87637 1.95487 1.94931 1.91620 2.10298 2.10451 2.07567 2.10473 2.08597 2.09248 2.10434 2.08492 2.09392 2.09570 2.09211 2.09538 2.09621 2.09248 2.09450 2.08970 2.09680 2.09669 1.63447 -0.49624 -2.57107 -2.27114 1.88133 -0.19350 -0.30405 -2.43476 1.77359 -2.11469 2.04388 -0.01626 1.80159 -0.32303 -2.38316 -0.16718 -2.29180 1.93125 1.31594 -2.87160 -0.80571 2.98778 0.87476 -1.17590 2.79885 -1.49632 0.83984 0.70868 2.69669 -1.25034 -1.39736 0.59065 2.92681 -3.03868 1.12648 -0.93285 -0.90914 -3.02717 1.19669 1.20666 -0.91137 -2.97070 0.60424 2.60397 -1.36033 2.71166 -1.57180 0.74709 -1.49145 0.50828 2.82716 1.66128 -1.47353 -2.57113 0.57724 -0.41352 2.73486 -3.14059 0.00089 -0.00567 3.13581 3.14114 0.00187 0.00623 -3.13304 0.00200 -3.13808 -3.13948 0.00362 -0.00312 3.13697 3.13613 -0.00696 0.00120 -3.13958 3.14128 0.00050 -0.00064 3.14014 -3.14073 0.00005 0.00014 0.00011 -0.00008 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00004 0.00001 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00035 -0.00025 0.00038 0.00024 0.00018 -0.00010 0.00023 -0.00002 0.00002 0.00000 0.00004 -0.00006 0.00005 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00006 0.00006 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00007 0.00002 0.00002 0.00013 -0.00078 0.00027 0.00065 -0.00036 0.00005 0.00035 0.00028 -0.00027 0.00008 0.00008 -0.00014 -0.00003 -0.00010 -0.00037 0.00040 0.00007 0.00015 -0.00014 0.00023 -0.00005 -0.00010 0.00011 -0.00017 -0.00002 0.00012 -0.00047 0.00015 -0.00001 0.00023 -0.00007 -0.00016 0.00016 0.00007 0.00015 -0.00009 -0.00013 -0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00117 -0.00103 -0.00088 -0.00111 -0.00097 -0.00082 -0.00134 -0.00120 -0.00105 0.00242 0.00259 0.00280 0.00230 0.00248 0.00268 0.00165 0.00182 0.00203 0.00009 0.00018 0.00004 0.00018 -0.00001 0.00002 0.00058 0.00009 0.00011 0.00069 0.00021 0.00022 0.00077 0.00028 0.00030 0.00037 0.00012 0.00024 0.00059 0.00035 0.00046 0.00045 0.00021 0.00032 -0.00160 -0.00210 -0.00197 -0.00145 -0.00194 -0.00181 -0.00152 -0.00201 -0.00188 0.00334 0.00337 0.00353 0.00356 0.00341 0.00344 -0.00007 -0.00004 -0.00009 -0.00007 -0.00009 0.00008 -0.00006 0.00010 0.00012 0.00000 0.00010 -0.00003 0.00019 0.00007 0.00002 -0.00009 0.00001 -0.00011 0.00013 0.00001 -0.00016 -0.00005 -0.00005 0.00007 0.00000 -0.00003 -0.00035 -0.00008 -0.00017 -0.00018 0.00007 -0.00012 0.00002 0.00000 0.00003 0.00014 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00030 0.00005 0.00028 -0.00009 0.00004 -0.00001 -0.00004 0.00009 0.00009 -0.00010 0.00002 -0.00005 -0.00004 0.00006 0.00023 -0.00001 -0.00013 -0.00005 0.00003 -0.00003 -0.00019 -0.00001 0.00018 0.00001 0.00001 -0.00004 0.00005 0.00002 -0.00003 -0.00001 -0.00008 -0.00001 0.00008 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00059 -0.00059 -0.00065 -0.00057 -0.00057 -0.00064 -0.00060 -0.00060 -0.00066 0.00091 0.00090 0.00091 0.00091 0.00090 0.00091 0.00062 0.00060 0.00061 -0.00031 -0.00041 -0.00037 -0.00085 -0.00076 -0.00081 0.00046 0.00051 0.00028 0.00045 0.00050 0.00026 0.00056 0.00061 0.00037 0.00011 0.00011 0.00023 0.00004 0.00005 0.00017 -0.00003 -0.00002 0.00010 -0.00045 -0.00048 -0.00051 -0.00048 -0.00051 -0.00053 -0.00035 -0.00038 -0.00040 0.00041 0.00032 0.00032 0.00023 0.00034 0.00026 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0.00333 0.00349 0.00371 0.00322 0.00338 0.00359 0.00226 0.00243 0.00264 -0.00022 -0.00023 -0.00032 -0.00067 -0.00077 -0.00079 0.00104 0.00060 0.00038 0.00115 0.00070 0.00049 0.00133 0.00089 0.00067 0.00048 0.00024 0.00047 0.00064 0.00040 0.00063 0.00043 0.00019 0.00042 -0.00206 -0.00258 -0.00247 -0.00192 -0.00245 -0.00234 -0.00187 -0.00239 -0.00228 0.00375 0.00369 0.00385 0.00380 0.00375 0.00369 -0.00002 -0.00008 0.00004 -0.00003 0.00006 0.00003 0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00006 -0.00005 0.00002 -0.00001 0.00006 0.00000 0.00002 -0.00004 -0.00002 0.00005 0.00003 -0.00002 -0.00004 3.09426 3.09025 3.73926 3.72316 3.58950 3.63621 2.88069 2.94328 2.08940 2.07596 2.07954 2.89824 2.08655 2.09010 2.07602 2.07885 2.85277 2.08496 2.08173 2.68074 2.68226 2.66988 2.07261 2.66793 2.07238 2.67207 2.07028 2.67385 2.07040 2.07041 2.12005 1.90988 1.90120 1.92738 1.92410 1.61421 1.73580 1.95498 1.89043 1.87162 1.89995 1.93103 1.91517 1.80441 1.82447 1.81825 2.02856 1.98377 1.97331 1.90592 1.91343 1.90721 1.93104 1.92404 1.88197 1.82502 1.82960 1.80665 2.01262 1.99913 1.96257 1.90851 1.85440 1.87652 1.95498 1.94925 1.91609 2.10296 2.10454 2.07566 2.10476 2.08597 2.09246 2.10433 2.08491 2.09394 2.09568 2.09208 2.09542 2.09623 2.09247 2.09448 2.08969 2.09681 2.09669 1.63271 -0.49786 -2.57261 -2.27282 1.87980 -0.19496 -0.30599 -2.43656 1.77187 -2.11136 2.04737 -0.01255 1.80481 -0.31965 -2.37957 -0.16492 -2.28937 1.93389 1.31572 -2.87183 -0.80604 2.98711 0.87400 -1.17670 2.79990 -1.49572 0.84022 0.70982 2.69739 -1.24985 -1.39603 0.59154 2.92748 -3.03821 1.12671 -0.93238 -0.90850 -3.02677 1.19732 1.20708 -0.91118 -2.97028 0.60219 2.60139 -1.36280 2.70974 -1.57424 0.74475 -1.49332 0.50588 2.82488 1.66502 -1.46984 -2.56728 0.58104 -0.40977 2.73855 -3.14060 0.00081 -0.00563 3.13578 3.14121 0.00190 0.00624 -3.13307 0.00195 -3.13809 -3.13946 0.00368 -0.00318 3.13698 3.13612 -0.00690 0.00120 -3.13956 3.14124 0.00049 -0.00059 3.14016 -3.14075 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000020 0.008119 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.502983e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 3 4 6 8 5 9 6 7 16 17 18 8 19 20 21 22 10 23 24 11 12 13 25 14 26 15 27 15 28 29 1.6372 1.6351 1.9791 1.9701 1.8994 1.9242 1.5244 1.5575 1.1057 1.0985 1.1004 1.5336 1.1042 1.106 1.0986 1.1001 1.5096 1.1033 1.1016 1.4186 1.4194 1.4128 1.0968 1.4118 1.0966 1.414 1.0955 1.4149 1.0956 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 5 2 2 2 6 6 7 1 1 1 5 5 17 5 5 5 8 8 19 1 1 1 7 7 21 2 2 2 10 10 23 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 6 8 6 8 8 9 6 7 16 7 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 121.4607 109.4899 108.9123 110.3777 110.2685 92.4828 99.4344 111.9986 108.3247 107.2264 108.8609 110.6467 109.7355 103.3931 104.5525 104.1424 116.2245 113.6605 113.0733 109.1867 109.6361 109.292 110.6344 110.2386 107.8298 104.5581 104.8575 103.5021 115.3143 114.53 112.4514 109.363 106.2406 107.5081 112.0057 111.6872 109.7899 120.4917 120.5798 118.9274 120.5923 119.5176 119.8902 120.5699 119.4573 119.9727 120.0746 119.8689 120.0564 120.1041 119.89 120.0058 119.7308 120.1376 120.1316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 6 6 6 9 9 9 5 5 5 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 5 5 5 19 19 19 20 20 20 2 2 23 23 24 24 9 9 12 12 9 9 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 17 18 5 17 18 5 17 18 7 21 22 7 21 22 7 21 22 6 7 16 10 23 24 1 17 18 1 17 18 1 17 18 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 93.648 -28.4326 -147.3117 -130.1269 107.7925 -11.0866 -17.421 -139.5016 101.6193 -121.1629 117.1054 -0.9315 103.2237 -18.508 -136.5449 -9.5787 -131.3104 110.6527 75.3977 -164.5306 -46.1639 171.1873 50.1203 -67.3744 160.3625 -85.7328 48.1192 40.6043 154.509 -71.639 -80.0631 33.8417 167.6937 -174.1037 64.5423 -53.4485 -52.0898 -173.4438 68.5654 69.1364 -52.2176 -170.2083 34.6206 149.1967 -77.9409 155.3666 -90.0573 42.8051 -85.4541 29.1221 161.9844 95.1841 -84.4273 -147.3152 33.0735 -23.6927 156.6959 -179.9423 0.0511 -0.3246 179.6688 179.9742 0.1073 0.3569 -179.5101 0.1144 -179.7989 -179.879 0.2077 -0.179 179.7349 179.6873 -0.3988 0.0687 -179.8844 179.9819 0.0288 -0.0366 179.9165 -179.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.24649999999986 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.1,13.1/rA:29SSO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213287 0.000000 1.449429 5.182587 0.000000 1.447438 4.921451 2.493925 0.000000 2.624751 1.827886 3.443061 3.671863 0.000000 1.776677 2.774068 2.631973 2.640426 1.517129 0.000000 2.639786 2.694304 3.642995 3.511586 1.540398 2.498057 0.000000 1.772510 4.035938 2.629310 2.641079 2.493608 2.697300 1.526534 0.000000 5.130469 1.824092 5.768308 5.953816 2.856454 3.418262 4.186225 5.344899 0.000000 6.441606 2.626474 7.195760 7.108777 4.146137 4.725360 5.284539 6.573242 1.494004 0.000000 6.919831 3.405018 7.768518 7.340571 4.942057 5.196800 6.056654 7.258916 2.512714 1.404327 0.000000 7.449074 3.409668 8.169644 8.215082 4.953689 5.810269 5.919760 7.321250 2.512430 1.404313 2.428168 0.000000 8.252540 4.576983 9.147592 8.604642 6.235735 6.556254 7.241060 8.509438 3.795135 2.426282 1.397134 2.798078 0.000000 8.699758 4.580497 9.489579 9.359555 6.244984 7.050966 7.127388 8.562570 3.794974 2.426298 2.798091 1.397161 2.420449 0.000000 9.058163 5.066907 9.928659 9.536291 6.797950 7.373951 7.716127 9.098133 4.297831 2.803830 2.424024 2.424011 1.398564 1.398529 0.000000 3.135760 2.431778 3.511538 4.409608 1.116150 2.173710 2.192398 2.959601 2.910559 4.308106 5.307021 4.953509 6.603177 6.323513 7.039563 0.000000 2.422919 3.291748 2.722877 3.328303 2.190091 1.105626 3.432359 3.568111 3.332547 4.711772 5.180384 5.839612 6.574810 7.104234 7.421469 2.386020 0.000000 2.408669 2.760497 3.466081 2.679043 2.194566 1.112026 3.046360 3.371682 3.445751 4.515995 4.699296 5.727697 6.006989 6.839123 6.961269 3.060610 1.746192 0.000000 3.577880 3.076453 4.352717 4.541861 2.191275 3.440144 1.108034 2.185364 4.498239 5.522267 6.468811 5.906399 7.579978 7.107690 7.864143 2.410595 4.238757 4.064367 0.000000 3.174620 2.687048 4.413339 3.628944 2.204445 2.974113 1.112377 2.171120 4.426700 5.288870 5.891763 5.932143 6.969790 7.003930 7.469523 3.091574 4.021260 3.134277 1.764264 0.000000 2.420469 4.720032 3.355887 2.723844 3.412533 3.542088 2.187624 1.106968 6.201282 7.322522 7.916593 8.058325 9.104457 9.227646 9.704897 4.003335 4.493861 3.987539 2.742920 2.354335 0.000000 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74091 1.22757 0.97460 1.00709 1.15426 0.40509 1.80010 1.80009 1.80061 0.20836 0.20826 0.20712 0.75072 0.75257 0.76141 0.42745 0.42122 0.18777 0.74106 1.22733 0.97785 1.00819 1.07590 0.85765 1.78911 1.80937 1.79768 0.21261 0.20921 0.21126 0.57825 0.84038 0.68857 0.30889 0.84443 0.56246 1.13252 0.85910 0.95207 1.03298 1.16455 1.23432 1.01687 0.41762 0.47723 0.31764 1.13252 0.85909 0.95285 1.03385 1.21245 1.14735 1.05565 0.45818 0.40484 0.34499 1.17429 0.81415 0.70837 0.72425 0.84207 0.86696 0.92413 0.09716 0.10970 0.24217 1.17415 0.81407 0.71908 0.73100 0.84352 0.91435 0.97755 0.05304 0.10784 0.25642 1.17425 0.81425 0.71962 0.62150 0.83801 0.91782 0.91879 0.03856 0.19717 0.17985 1.17413 0.81412 0.71829 0.74031 0.91810 0.84950 0.97140 0.11274 0.07654 0.24234 1.17423 0.81411 0.71305 0.86021 0.87745 0.93807 0.87861 0.09115 0.31813 0.17342 1.17435 0.81398 0.75383 0.37293 0.87969 0.90572 0.81788 -0.13644 -0.14400 0.09069 1.17437 0.81403 0.75411 0.53273 0.91759 0.90236 0.80539 0.10416 0.17904 0.19246 1.17437 0.81403 0.75434 0.53071 0.90987 0.90408 0.81137 0.05549 0.17838 0.24305 1.17439 0.81413 0.75693 0.50495 0.90710 0.90861 0.80519 0.01005 0.12316 0.21728 1.17439 0.81413 0.75680 0.50488 0.91354 0.90823 0.79917 0.06428 0.11691 0.16975 1.17439 0.81415 0.75645 0.52083 0.92748 0.88980 0.80205 0.15208 0.01401 0.18838 0.50692 0.19054 0.50114 0.20355 0.49400 0.20734 0.50861 0.22675 0.50713 0.23470 0.49973 0.21119 0.50011 0.21629 0.50933 0.21741 0.51059 0.22248 0.51903 0.23990 0.51909 0.23959 0.51884 0.24804 0.51898 0.24847 0.51895 0.24524 4.8139 -3.4007 0.6972 5.9350 -127.5090 -99.9977 -109.2332 19.8000 1.8269 -0.0478 -15.2624 12.2490 3.0135 19.8000 1.8269 -0.0478 343.2290 -2.8210 21.4346 51.3624 -105.4578 -37.3996 55.8314 -9.2981 11.2320 -26.4015 -7708.0866 -661.2253 -409.2728 460.8591 -12.3645 94.5076 7.1060 -15.1808 20.8776 -1291.5819 -1411.2503 -180.9004 6.8327 -33.6992 67.6428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.24649999999986 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.1,13.1/rA:29SSO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522649 0.000000 1.637169 5.458959 0.000000 1.635124 5.473550 2.854513 0.000000 2.763707 1.899445 3.627315 3.987140 0.000000 1.979050 2.846219 2.959558 2.973863 1.524411 0.000000 2.784214 2.809582 3.912970 3.759744 1.557457 2.506896 0.000000 1.970054 4.196810 2.941465 2.964216 2.519425 2.852287 1.533586 0.000000 5.305813 1.924202 5.795851 6.428004 2.916961 3.465426 4.302662 5.425770 0.000000 6.768104 2.812037 7.305400 7.809837 4.277793 4.887606 5.506477 6.769699 1.509586 0.000000 7.490133 3.662331 8.123610 8.325582 5.205416 5.523437 6.435688 7.700310 2.542538 1.418594 0.000000 7.652205 3.548625 8.114074 8.810681 5.003431 5.899248 6.054936 7.360719 2.544314 1.419363 2.444354 0.000000 8.876302 4.849050 9.522140 9.689333 6.513591 6.912899 7.657436 8.988975 3.842664 2.459359 1.412816 2.824288 0.000000 9.012729 4.763010 9.512992 10.108788 6.352356 7.216121 7.339351 8.698792 3.842858 2.458883 2.823701 1.411813 2.446582 0.000000 9.561538 5.309235 10.148725 10.507001 7.007552 7.656795 8.057150 9.437001 4.352955 2.843371 2.449015 2.449302 1.414000 1.414915 0.000000 3.117556 2.464608 3.477156 4.593830 1.105665 2.175993 2.193432 2.834721 2.899113 4.294348 5.402852 4.844841 6.690066 6.246730 7.051396 0.000000 2.493186 3.349666 2.910955 3.528961 2.238443 1.098542 3.475945 3.696594 3.336603 4.783007 5.365098 5.864325 6.777816 7.178865 7.574252 2.471135 0.000000 2.488333 2.986082 3.754994 2.866187 2.209342 1.100429 2.889758 3.361934 3.828768 5.083991 5.483403 6.203668 6.833305 7.423506 7.698739 3.110374 1.834467 0.000000 3.759256 3.016594 4.673731 4.800151 2.191040 3.464969 1.104172 2.182788 4.514098 5.562951 6.625029 5.852618 7.742997 7.092137 7.950577 2.477301 4.335793 3.906142 0.000000 3.195926 2.906837 4.599971 3.715042 2.187968 2.811683 1.106030 2.179155 4.647852 5.717991 6.465792 6.350123 7.638696 7.540389 8.119881 3.096247 3.889249 2.756846 1.786160 0.000000 2.489557 4.979472 3.573037 2.886775 3.461997 3.643147 2.235961 1.098580 6.372916 7.670380 8.532853 8.271082 9.799336 9.571353 10.271403 3.906209 4.550019 3.906830 2.789231 2.440331 0.000000 2.470493 4.709199 2.798935 3.698904 2.968333 3.448727 2.227767 1.100091 5.706562 7.069085 8.125911 7.530812 9.407184 8.896876 9.753273 2.861731 4.079629 4.179129 2.492707 3.112006 1.827611 0.000000 5.250423 2.471298 5.475109 6.574796 2.925801 3.644286 4.301343 5.273755 1.103305 2.178136 3.410270 2.727839 4.594046 4.111382 4.875890 2.490837 3.423631 4.279311 4.387324 4.886652 6.304063 5.340272 0.000000 5.043150 2.488264 5.493563 6.044348 3.112770 3.140649 4.608861 5.558970 1.101599 2.172884 2.683560 3.435342 4.080402 4.609233 4.868791 3.203474 2.765999 3.414847 5.050174 4.894748 6.484435 5.905972 1.803831 0.000000 7.116932 3.756153 7.796983 7.800706 5.123611 5.141825 6.393927 7.565597 2.746876 2.179091 1.096770 3.438622 2.177921 3.920468 3.441890 5.448072 4.925245 4.964113 6.760224 6.344604 8.355045 8.077200 3.727225 2.460582 0.000000 7.415155 3.554210 7.777872 8.694306 4.750236 5.834935 5.692056 6.936509 2.748360 2.179029 3.437968 1.096649 3.920927 2.177807 3.442672 4.415949 5.848582 6.291179 5.342358 6.130672 7.870807 6.975020 2.537994 3.771393 4.344339 0.000000 9.533069 5.658929 10.224585 10.218775 7.310005 7.555055 8.451160 9.766290 4.717854 3.449392 2.176676 3.919825 1.095541 3.440619 2.179758 7.568173 7.393881 7.357331 8.613479 8.342895 10.535096 10.250655 5.539029 4.774840 2.504979 5.016463 0.000000 9.758970 5.528554 10.210508 10.918035 7.054448 8.044123 7.934984 9.288801 4.718931 3.449341 3.919298 2.176051 3.440187 1.095601 2.180087 6.862988 8.039311 8.312543 7.553301 8.183571 10.157027 9.407458 4.818986 5.565307 5.016066 2.505673 4.347327 0.000000 10.645353 6.350451 11.244329 11.565583 8.080828 8.736920 9.087310 10.490152 5.448563 3.938978 3.442303 3.442294 2.180685 2.181445 1.095610 8.129824 8.658866 8.745037 8.942920 9.114569 11.305676 10.809766 5.951383 5.944210 4.347220 4.347853 2.512787 2.512794 0.000000 1.4903403 0.1610145 0.1568617 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= 181 181 183 183 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 6796 LenP2D= 21337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1372.45091779438 -1372.46592206040 -0.015004266018 -1372.85708598005 -0.391163919658 -1372.91716807650 -0.060082096445 -1372.97988261720 -0.062714540699 -1372.98157418169 -0.001691564488 -1372.98172333100 -0.000149149315 -1372.98186717847 -0.000143847467 -1372.98187094257 -0.000003764107 -1372.98187630416 -0.000005361590 -1372.98187590944 0.000000394723 -1372.98187661612 -0.000000706684 -1372.98187666438 -0.000000048260 -1372.98187667392 -0.000000009534 -1372.98187667465 -0.000000000735 -1372.98187667467 -0.000000000018 -1372.98187667471 -0.000000000041 -1372.98187667 17 1.369988433778e+03 -5.650365159857e+03 1.699896306950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89393073e+00 -1.33793308e+00 2.74283027e-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 16 16 8 8 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 0.076704319 -0.063607897 -0.005186876 0.005099711 -0.015268881 -0.024260890 -0.096769562 0.015867531 0.166945067 -0.051921587 0.108264140 -0.153260164 0.000587612 -0.007871011 0.012649381 0.061145262 0.019521665 0.010055842 0.002153958 -0.016710928 -0.009721056 -0.005696884 -0.070945591 -0.018814876 0.000936316 0.009707256 0.021326567 0.001811120 0.004689895 0.009841830 -0.002983668 0.003569905 -0.001086369 -0.001690736 -0.003971461 0.002125332 0.003492687 0.008801542 -0.006122710 0.006422566 -0.009031729 0.001415082 0.009440339 0.000099383 -0.003510429 -0.001104171 0.001584420 -0.006587189 -0.010814533 -0.004147869 0.000775672 -0.008078952 -0.008118019 -0.003410442 0.000371168 0.003899679 0.000951830 0.000905504 0.004224761 0.004416073 0.001990185 0.010891179 0.001499353 0.002830583 0.009979294 0.005021436 0.000558478 -0.001915891 -0.002383643 0.001512414 0.000046202 -0.002660593 -0.003683834 0.003762320 -0.000005127 -0.002524823 -0.003504515 0.003021621 0.001673681 0.003568746 -0.002190089 0.002872920 -0.003484535 0.000796369 0.004759929 0.000100409 -0.001641001 0.166945067 0.033611620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1373.07298257815 -1373.07302810167 -0.000045523516 -1373.07302570897 0.000002392696 -1373.07302843477 -0.000002725799 -1373.07302847298 -0.000000038211 -1373.07302850889 -0.000000035910 -1373.07302851487 -0.000000005973 -1373.07302851493 -0.000000000068 -1373.07302851497 -0.000000000031 -1373.07302851497 -0.000000000004 -1373.07302851 10 1.368034181302e+03 -5.540831384526e+03 1.646703602400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22733 0.97800 1.00569 1.14268 0.59316 1.79738 1.79763 1.79600 0.20971 0.20977 0.20817 0.69808 0.70114 0.69803 0.48303 0.50117 0.26136 0.74109 1.22728 0.97858 1.00803 1.07827 0.88257 1.78824 1.80865 1.79689 0.21305 0.20964 0.21176 0.56188 0.82656 0.67230 0.34327 0.86005 0.58556 1.13288 0.85893 0.97737 1.02334 1.21103 1.23176 0.81214 0.50551 0.52125 0.29113 1.13288 0.85892 0.97825 1.02371 1.11708 1.13137 1.00554 0.45056 0.46063 0.40124 1.17439 0.81415 0.71077 0.73212 0.81059 0.86422 0.91520 0.11016 0.11212 0.20328 1.17442 0.81402 0.72743 0.74292 0.73939 0.90622 0.97116 0.08714 0.10791 0.27337 1.17428 0.81425 0.72259 0.63033 0.83700 0.91441 0.91484 0.03116 0.20862 0.13310 1.17439 0.81407 0.72584 0.75333 0.91034 0.76199 0.94993 0.12036 0.11744 0.24034 1.17433 0.81411 0.71485 0.86404 0.86701 0.93187 0.84472 0.09889 0.29987 0.18593 1.17440 0.81403 0.75431 0.38591 0.87722 0.90265 0.80325 -0.16743 -0.16730 0.13535 1.17441 0.81406 0.75426 0.54876 0.91674 0.90525 0.78375 0.08883 0.18421 0.21478 1.17441 0.81405 0.75415 0.54919 0.91486 0.90179 0.78931 0.06673 0.15796 0.24437 1.17442 0.81415 0.75673 0.51733 0.90991 0.90772 0.78509 0.02097 0.10549 0.22642 1.17442 0.81415 0.75683 0.51659 0.91193 0.90959 0.78129 0.02950 0.12264 0.20170 1.17443 0.81417 0.75680 0.53273 0.93269 0.88736 0.77904 0.14902 0.00696 0.20055 0.51015 0.20465 0.50584 0.20650 0.50177 0.20649 0.50722 0.22826 0.50884 0.24540 0.50482 0.21473 0.50519 0.21165 0.50970 0.22350 0.51171 0.22059 0.51553 0.24897 0.51544 0.24780 0.51554 0.25372 0.51559 0.25460 0.51541 0.25178 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 S S O O 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 0.950603 0.206353 -0.565350 -0.560178 -0.446986 -0.543964 -0.380583 -0.568034 -0.795611 0.487613 -0.385051 -0.366821 -0.218218 -0.218652 -0.233737 0.285201 0.287654 0.291734 0.264525 0.245757 0.280450 0.283161 0.266799 0.267701 0.235507 0.236755 0.230745 0.229813 0.232814 0.00000 2.27833129e+00 -1.22395630e+00 -2.03840364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7909 -3.1110 -0.5181 6.5941 -132.2776 -98.3423 -112.9385 19.6208 6.8040 -2.0312 -17.7582 16.1772 1.5810 19.6208 6.8040 -2.0312 424.1946 1.5544 -0.5696 54.1404 -105.1354 -46.0216 62.7382 -6.2207 6.6127 -20.1192 -8703.2189 -659.6386 -465.2147 506.6207 77.1026 54.0271 -23.5403 97.2973 -15.2416 -1400.8950 -1609.1503 -185.9952 -23.8688 -4.3739 41.5351 0 -1373.0730285 4.257E-9 3.464E-5 -13.2027502,12.0273335,1.1754166,14.5876026,5.0585849,-1.5101228 C01 [X(C11H14O2S2)] 2.2783313 -1.2239563 -0.2038404 @ 0.000154833 -0.000004078 -0.000070828 0.000012420 -0.000001267 0.000008909 0.000012044 0.000029220 0.000151097 -0.000085355 0.000021914 -0.000081273 0.000057923 -0.000002578 -0.000044135 -0.000138755 -0.000027797 0.000062761 0.000023540 -0.000030083 0.000016657 -0.000027458 -0.000010211 -0.000015249 -0.000029699 -0.000014482 -0.000008391 0.000007162 -0.000005267 -0.000009832 0.000003179 0.000001999 0.000000051 -0.000001620 -0.000003363 -0.000002977 -0.000000195 0.000003937 -0.000010012 0.000004607 -0.000006304 0.000001350 0.000008066 -0.000005566 -0.000003474 -0.000021107 -0.000000549 0.000001753 -0.000006257 0.000015822 -0.000006587 0.000027345 0.000002828 -0.000002563 -0.000003255 0.000006462 -0.000002057 0.000010210 0.000007192 0.000002956 -0.000007877 0.000020330 0.000007341 -0.000012689 -0.000006683 -0.000006987 0.000005695 0.000012731 0.000010487 0.000004593 0.000006249 0.000008364 -0.000002463 0.000002250 -0.000003586 -0.000002913 -0.000003862 0.000004916 0.000002014 0.000001535 -0.000005121 0.000001265 -0.000006518 -0.000000237 0.000004748 -0.000003859 -0.000003335 228.24649999999986 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.1,13.1/rA:29SSO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230548 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.24649999999986 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.1,13.1/rA:29SSO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1086.inp" -scrdir="/scratch/" chk=000230548-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 000230548 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 0.000047 0.088030 0.032115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.708912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.0206047731 194 440 194 64 64 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 29 29 29 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 0 228.24649999999986 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.1,13.1/rA:29SSO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522649 0.000000 1.637169 5.458958 0.000000 1.635124 5.473550 2.854513 0.000000 2.763707 1.899445 3.627314 3.987140 0.000000 1.979050 2.846219 2.959558 2.973863 1.524411 0.000000 2.784214 2.809582 3.912970 3.759744 1.557458 2.506897 0.000000 1.970054 4.196810 2.941464 2.964216 2.519425 2.852287 1.533586 0.000000 5.305812 1.924202 5.795851 6.428003 2.916960 3.465426 4.302662 5.425769 0.000000 6.768103 2.812037 7.305399 7.809837 4.277793 4.887606 5.506477 6.769698 1.509586 0.000000 7.490133 3.662331 8.123610 8.325583 5.205417 5.523437 6.435688 7.700310 2.542539 1.418594 0.000000 7.652205 3.548626 8.114074 8.810681 5.003432 5.899248 6.054937 7.360719 2.544315 1.419364 2.444354 0.000000 8.876301 4.849050 9.522140 9.689333 6.513591 6.912900 7.657436 8.988974 3.842664 2.459359 1.412816 2.824288 0.000000 9.012729 4.763011 9.512992 10.108788 6.352356 7.216122 7.339351 8.698792 3.842858 2.458884 2.823701 1.411813 2.446582 0.000000 9.561538 5.309234 10.148724 10.507000 7.007551 7.656795 8.057150 9.437000 4.352955 2.843371 2.449015 2.449301 1.414000 1.414914 0.000000 3.117556 2.464609 3.477156 4.593830 1.105665 2.175994 2.193433 2.834720 2.899113 4.294348 5.402853 4.844842 6.690067 6.246731 7.051395 0.000000 2.493186 3.349665 2.910955 3.528962 2.238443 1.098542 3.475945 3.696593 3.336602 4.783006 5.365098 5.864325 6.777816 7.178865 7.574251 2.471136 0.000000 2.488333 2.986082 3.754993 2.866188 2.209342 1.100428 2.889758 3.361934 3.828767 5.083990 5.483403 6.203668 6.833305 7.423506 7.698738 3.110375 1.834466 0.000000 3.759255 3.016594 4.673730 4.800151 2.191041 3.464969 1.104171 2.182788 4.514098 5.562951 6.625029 5.852619 7.742997 7.092137 7.950577 2.477301 4.335793 3.906142 0.000000 3.195925 2.906837 4.599970 3.715042 2.187968 2.811683 1.106030 2.179155 4.647852 5.717991 6.465792 6.350123 7.638696 7.540389 8.119881 3.096248 3.889249 2.756846 1.786160 0.000000 2.489557 4.979472 3.573037 2.886775 3.461998 3.643148 2.235962 1.098581 6.372916 7.670380 8.532854 8.271083 9.799337 9.571354 10.271403 3.906209 4.550020 3.906831 2.789232 2.440331 0.000000 2.470493 4.709199 2.798935 3.698904 2.968333 3.448728 2.227767 1.100091 5.706561 7.069084 8.125911 7.530812 9.407184 8.896876 9.753272 2.861731 4.079629 4.179129 2.492706 3.112006 1.827611 0.000000 5.250422 2.471298 5.475108 6.574795 2.925800 3.644286 4.301343 5.273754 1.103306 2.178136 3.410270 2.727840 4.594047 4.111383 4.875890 2.490836 3.423631 4.279310 4.387324 4.886652 6.304063 5.340272 0.000000 5.043150 2.488263 5.493562 6.044348 3.112769 3.140648 4.608861 5.558969 1.101599 2.172884 2.683560 3.435342 4.080402 4.609233 4.868791 3.203474 2.765999 3.414847 5.050173 4.894747 6.484435 5.905972 1.803831 0.000000 7.116932 3.756153 7.796983 7.800706 5.123611 5.141825 6.393927 7.565597 2.746876 2.179091 1.096769 3.438621 2.177921 3.920468 3.441890 5.448072 4.925245 4.964112 6.760223 6.344603 8.355045 8.077199 3.727225 2.460582 0.000000 7.415155 3.554210 7.777872 8.694306 4.750236 5.834935 5.692056 6.936509 2.748360 2.179029 3.437968 1.096650 3.920928 2.177808 3.442672 4.415949 5.848581 6.291178 5.342358 6.130672 7.870808 6.975020 2.537994 3.771393 4.344338 0.000000 9.533069 5.658930 10.224585 10.218776 7.310006 7.555056 8.451160 9.766290 4.717855 3.449393 2.176676 3.919824 1.095541 3.440619 2.179758 7.568174 7.393881 7.357331 8.613479 8.342896 10.535096 10.250655 5.539030 4.774841 2.504980 5.016464 0.000000 9.758969 5.528554 10.210507 10.918034 7.054447 8.044123 7.934984 9.288800 4.718931 3.449341 3.919298 2.176050 3.440186 1.095601 2.180086 6.862988 8.039310 8.312542 7.553300 8.183571 10.157027 9.407457 4.818986 5.565306 5.016066 2.505673 4.347327 0.000000 10.645352 6.350451 11.244328 11.565583 8.080828 8.736920 9.087310 10.490151 5.448563 3.938978 3.442302 3.442293 2.180685 2.181444 1.095610 8.129824 8.658865 8.745036 8.942920 9.114569 11.305676 10.809765 5.951383 5.944210 4.347219 4.347852 2.512786 2.512793 0.000000 C11H14O2S2 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 0 228.24649999999986 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.1,13.1/rA:29SSO1O1CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s1s5;s5;s1s7;s2;s9;s10;s10;s11;s12;s13s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4903405 0.1610145 0.1568617 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= 8001 NPrTT= 39136 LenC2= 6796 LenP2D= 21337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1372.50619808736 -1372.14537075604 0.360827331315 -1372.69663045381 -0.551259697767 -1372.74256588359 -0.045935429784 -1373.00317335479 -0.260607471198 -1373.04164934579 -0.038475991006 -1373.06353847473 -0.021889128939 -1373.07208963115 -0.008551156421 -1373.07293201951 -0.000842388360 -1373.07295603389 -0.000024014379 -1373.07296574268 -0.000009708784 -1373.07300661653 -0.000040873858 -1373.07300668302 -0.000000066483 -1373.07300656592 0.000000117094 -1373.07300677778 -0.000000211855 -1373.07300683265 -0.000000054870 -1373.07300683776 -0.000000005109 -1373.07300683785 -0.000000000095 -1373.07300683791 -0.000000000060 -1373.07300683791 0.000000000004 -1373.07300684 20 1.368034324395e+03 -5.540831972531e+03 1.646704036525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 4.69D+02 1.01D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 2.22D+02 4.77D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 7.62D-01 2.48D-01. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 5.78D-04 4.33D-03. 66 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 6.62D-08 2.13D-05. 8 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 7.15D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 1.39D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.068 -2.966 142.436 6.350 10.379 120.483 425.102 -24.357 290.810 16.356 36.576 285.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.700S Thu Jan 4 06:53:06 2018 -88.27648 -88.09968 -18.75633 -18.75533 -9.97342 -9.95708 -9.95643 -9.94987 -9.94644 -9.93505 -9.92054 -9.92042 -9.91981 -9.91958 -9.91938 -7.86927 -7.70010 -5.88930 -5.88740 -5.88588 -5.72370 -5.71914 -5.70872 -0.95534 -0.86638 -0.80334 -0.79345 -0.73972 -0.70908 -0.68800 -0.68551 -0.65417 -0.60148 -0.56379 -0.56047 -0.55050 -0.53631 -0.47869 -0.47232 -0.45263 -0.43611 -0.43311 -0.42341 -0.41146 -0.39864 -0.39621 -0.38824 -0.38760 -0.37420 -0.36893 -0.36407 -0.35624 -0.34346 -0.33003 -0.31577 -0.31271 -0.30041 -0.24080 -0.23938 -0.23419 -0.23166 -0.22852 -0.22831 -0.20960 -0.08131 -0.06390 -0.05101 -0.04611 -0.01923 -0.01743 0.00674 0.02016 0.06410 0.07690 0.08154 0.08474 0.09235 0.10056 0.10971 0.12120 0.12308 0.12686 0.13954 0.14130 0.14596 0.15457 0.15977 0.16424 0.17068 0.20090 0.20268 0.21238 0.22046 0.23325 0.24683 0.25378 0.25870 0.26454 0.27446 0.27831 0.28530 0.29717 0.29787 0.30898 0.32158 0.32427 0.33002 0.34566 0.34834 0.36008 0.37381 0.37666 0.38612 0.39058 0.39235 0.39922 0.41091 0.42126 0.43254 0.43347 0.46355 0.47171 0.48092 0.49035 0.51274 0.55341 0.58779 0.59377 0.59962 0.60613 0.61100 0.62023 0.62455 0.63966 0.66184 0.68898 0.70337 0.71461 0.74304 0.76011 0.77465 0.79217 0.80616 0.82047 0.83326 0.89523 0.89831 0.90373 0.91864 0.91946 0.94197 0.95131 0.98297 1.00980 1.01810 1.03178 1.04801 1.06079 1.08746 1.10175 1.14167 1.14308 1.17121 1.21167 1.24672 1.28477 1.29104 1.32225 1.39846 1.46835 1.48542 5.08780 5.10790 5.12136 5.13354 5.15654 5.26127 7.29451 7.39824 22.29673 22.44116 22.50846 22.53536 22.53896 22.59220 22.60960 22.61340 22.65004 22.65629 22.76064 41.42007 41.43214 191.51656 191.63973 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 S S O O 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 0.950703 0.206450 -0.565378 -0.560180 -0.447045 -0.544054 -0.380587 -0.568099 -0.795641 0.487614 -0.385036 -0.366865 -0.218192 -0.218661 -0.233727 0.285211 0.287667 0.291745 0.264523 0.245762 0.280459 0.283174 0.266810 0.267715 0.235514 0.236750 0.230739 0.229818 0.232808 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 S S O O C C C C C C C C C C C 0.950703 0.206450 -0.565378 -0.560180 -0.161834 0.035358 0.129699 -0.004465 -0.261116 0.487614 -0.149522 -0.130114 0.012547 0.011157 -0.000919 0.00000 -2.29350435e+00 1.21043978e+00 -8.36943743e-02 2.60067760e+02 -2.96630592e+00 1.42436466e+02 6.35033370e+00 1.03785273e+01 1.20482636e+02 -10.9602 -0.0031 -0.0014 0.0012 4.0388 9.0295 14.6849 17.7068 34.4926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7284 17.6363 34.4019 40.5822 56.8943 97.9210 139.7004 198.8128 208.8025 226.6555 256.0048 263.9280 296.6778 325.3629 357.2655 402.0110 413.2961 440.9361 474.9644 525.3612 552.1300 585.0328 616.6871 650.6104 701.3525 727.0591 776.0320 800.9832 808.0512 815.9002 835.4797 852.0617 883.2363 892.0170 926.5659 931.9143 947.8316 977.8988 990.0830 998.5523 1004.1765 1026.4399 1066.4447 1072.1521 1084.9053 1122.3119 1130.9442 1169.2307 1173.0430 1174.2385 1188.5162 1217.9612 1223.6450 1243.4264 1249.8271 1309.4898 1326.3856 1340.6712 1385.8635 1415.4060 1423.5319 1440.9768 1457.7530 1459.6612 1483.8759 1594.3112 1613.4883 3010.7706 3019.5314 3029.6697 3061.9349 3063.8631 3079.8198 3095.9565 3123.8176 3125.2828 3138.3650 3150.8167 3163.1680 3167.2205 3167.5138 4.4452 4.9258 5.7079 4.8294 5.0328 5.5740 3.9395 4.9492 5.2893 4.0730 3.5048 6.8410 5.1307 2.3724 6.5406 2.7960 2.5584 6.4551 3.7862 4.6950 5.8890 6.6556 6.3290 4.6429 1.6850 2.2442 2.1451 7.0939 4.2503 2.2075 1.9347 1.2505 2.5620 1.5232 1.4623 2.9796 1.3801 1.3917 6.1524 1.3255 2.1691 2.2020 1.3971 1.4975 2.2518 1.2239 1.1862 1.3737 1.2949 1.0549 1.1136 1.3503 2.2556 1.2815 1.2854 1.2743 1.2765 1.2225 8.6708 1.1064 1.0963 2.1690 1.0898 1.1206 2.3430 6.0804 6.1326 1.0612 1.0578 1.0840 1.0589 1.0557 1.1008 1.1089 1.0859 1.0882 1.0917 1.0962 1.1120 1.1017 1.1126 0.0005 0.0009 0.0040 0.0047 0.0096 0.0315 0.0453 0.1153 0.1359 0.1233 0.1353 0.2808 0.2661 0.1480 0.4919 0.2662 0.2575 0.7394 0.5032 0.7635 1.0577 1.3421 1.4181 1.1579 0.4883 0.6990 0.7611 2.6815 1.6351 0.8658 0.7957 0.5349 1.1775 0.7141 0.7397 1.5246 0.7305 0.7841 3.5534 0.7787 1.2887 1.3669 0.9362 1.0142 1.5615 0.9083 0.8939 1.1065 1.0498 0.8570 0.9268 1.1802 1.9899 1.1674 1.1830 1.2874 1.3231 1.2947 9.8118 1.3060 1.3089 2.6536 1.3644 1.4067 3.0396 9.1060 9.4064 5.6678 5.6822 5.8623 5.8493 5.8390 6.1520 6.2621 6.2432 6.2622 6.3353 6.4122 6.5557 6.5112 6.5772 2.0986 1.0456 1.8320 1.8844 3.2296 1.2957 1.5197 0.5469 5.7327 3.2113 1.3021 7.9023 12.0850 1.6555 37.0836 0.1026 2.3585 8.7866 5.2557 1.8069 16.1486 22.9084 0.1183 39.9923 60.4032 10.3344 25.5478 65.4935 23.8488 35.4840 8.8503 0.0255 8.0294 2.0279 7.5240 70.5634 2.3611 0.0235 0.6035 0.0618 3.6362 6.8347 9.4713 8.6564 7.9761 5.4493 1.1003 6.3335 11.3004 0.3167 1.1329 1.7289 7.5135 4.3307 15.3769 13.9599 0.2214 2.0264 0.3410 12.9100 9.3985 8.6713 8.5874 6.3262 12.7744 1.2486 1.0803 7.0727 21.0797 6.3006 2.8178 2.7062 9.6408 7.1191 6.9640 2.2219 12.4500 36.1558 0.9807 23.0632 0.2844 16 16 8 8 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 -0.03 -0.02 0.02 0.00 0.07 -0.01 -0.07 0.11 0.05 -0.03 -0.15 0.11 0.01 0.05 -0.04 -0.04 0.03 0.03 0.03 -0.02 -0.12 0.04 -0.04 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