Gaussian 09 GINC-KIMIK2123 CBGUSER 000093313 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 388.2883999999998 0 1 AuxInfo=1/0/N:13,14,15,16,21,22,25,26,17,18,19,20,23,24,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:42SSOOO1O1O1O1O1O1NNCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s3;s4;;s13;;s15;s5s11s13;s6s11s14;s7s12s15;s8s12s16;;;s3s9s21;s4s10s22;s1s21;s2s22;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21844.inp" -scrdir="/scratch/" chk=000093313.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093313 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 32 32 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 7 8 9 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 15 16 16 16 21 21 21 21 22 22 22 22 25 25 26 26 2 25 26 11 23 12 24 17 18 19 20 23 24 17 18 19 20 14 17 27 28 18 29 30 16 19 31 32 20 33 34 23 25 35 36 24 26 37 38 39 40 41 42 2.0554 1.809 1.8148 1.4121 1.3669 1.4123 1.3668 1.2212 1.2212 1.2212 1.2213 1.2237 1.2237 1.3586 1.3586 1.3586 1.3586 1.5302 1.5049 1.0939 1.0938 1.5048 1.0938 1.0939 1.5303 1.5048 1.0937 1.0935 1.5048 1.0938 1.0938 1.5131 1.5244 1.097 1.0925 1.5132 1.5244 1.0965 1.096 1.0957 1.0955 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 11 12 3 3 17 4 4 19 14 14 14 17 17 27 13 13 13 18 18 29 16 16 16 19 19 31 15 15 15 20 20 33 5 5 11 6 6 11 7 7 12 8 8 12 23 23 23 25 25 35 24 24 24 26 26 37 3 3 9 4 4 10 1 1 1 21 21 39 2 2 2 22 22 41 1 2 3 4 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 23 24 17 18 18 19 20 20 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 11 13 13 11 14 14 12 15 15 12 16 16 25 35 36 35 36 36 26 37 38 37 38 38 9 21 21 10 22 22 21 39 40 39 40 40 22 41 42 41 42 42 101.7532 101.5735 111.4144 111.4139 121.6262 121.6039 116.6787 121.6095 121.6164 116.683 105.0717 111.3027 111.27 109.7919 109.8201 109.5005 105.0724 111.2716 111.3049 109.8111 109.7959 109.5009 105.0732 111.3864 110.9961 109.852 109.9046 109.5466 105.0701 111.2797 111.2851 109.8244 109.7966 109.5011 128.6207 124.896 106.4808 128.6151 124.8993 106.4832 128.618 124.9005 106.479 128.6242 124.892 106.4812 111.6017 107.4885 106.4706 109.9013 112.2575 108.9395 111.6033 108.4846 108.2305 110.9367 110.6646 106.7494 126.0837 108.7786 125.1377 126.0809 108.7746 125.1444 110.6874 109.5257 108.1632 111.3439 110.1591 106.8367 110.6887 109.0599 109.1886 108.9715 110.551 108.333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 2 2 2 1 1 1 23 23 11 11 24 24 12 12 3 3 18 18 3 3 17 17 4 4 20 20 4 4 19 19 17 17 17 27 27 27 28 28 28 14 14 27 27 28 28 13 13 29 29 30 30 19 19 19 31 31 31 32 32 32 16 16 31 31 32 32 15 15 33 33 34 34 25 25 35 35 36 36 23 23 23 35 35 35 36 36 36 26 26 37 37 38 38 24 24 24 37 37 37 38 38 38 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 25 25 25 26 26 26 11 11 23 23 12 12 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 21 39 40 22 41 42 17 18 9 21 19 20 10 22 5 13 5 13 6 14 6 14 7 15 7 15 8 16 8 16 18 29 30 18 29 30 18 29 30 5 11 5 11 5 11 6 11 6 11 6 11 20 33 34 20 33 34 20 33 34 7 12 7 12 7 12 8 12 8 12 8 12 3 9 3 9 3 9 1 39 40 1 39 40 1 39 40 4 10 4 10 4 10 2 41 42 2 41 42 2 41 42 89.9981 60.0042 -63.1368 -179.2264 -179.9979 60.1252 -58.0778 -93.5883 90.0009 0.0562 -179.9978 89.9881 -93.5972 0.0788 -179.9933 -0.8579 178.5778 175.7212 -4.8431 0.8725 -178.5794 -175.7075 4.8407 0.8714 -178.5727 -175.7117 4.8442 -0.8526 178.5709 175.7303 -4.8462 -0.0038 118.7796 -118.7863 118.7725 -122.4442 -0.0101 -118.7966 -0.0133 122.4208 -177.9046 2.633 62.3093 -117.1532 -58.1424 122.3951 177.8956 -2.6266 58.1359 -122.3863 -62.3131 117.1646 -0.0028 -118.805 118.769 -118.8954 122.3024 -0.1236 118.7494 -0.0528 -122.4789 177.9005 -2.6291 -62.1825 117.288 58.4176 -122.112 -177.9154 2.6337 -58.1405 122.4086 62.3176 -117.1333 -178.8631 1.0835 -58.2914 121.6553 58.325 -121.7283 -179.4905 -57.4084 60.9331 61.36 -176.5579 -58.2165 -60.0485 62.0337 -179.6249 61.1499 -118.9214 -176.3283 3.6004 -60.8589 119.0698 60.5087 -179.5614 -60.6085 -60.5968 59.333 178.286 -178.8961 -58.9663 59.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 97612 LenC2= 15603 LenP2D= 46583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.30D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00272 0.00424 0.00487 0.00559 0.00624 0.00739 0.00933 0.01151 0.01265 0.01323 0.01354 0.01530 0.01621 0.01793 0.01849 0.02192 0.02419 0.03203 0.03463 0.03909 0.03995 0.04019 0.04161 0.04236 0.04410 0.04475 0.04596 0.05159 0.05342 0.05396 0.05412 0.05429 0.05589 0.05697 0.05749 0.06182 0.08039 0.08626 0.08725 0.08771 0.08823 0.08878 0.09117 0.09358 0.09416 0.10983 0.11088 0.11215 0.11449 0.12899 0.13200 0.13689 0.14054 0.14732 0.17360 0.21150 0.22059 0.22418 0.22748 0.23061 0.23301 0.24106 0.24554 0.24790 0.24912 0.24963 0.25010 0.25020 0.25100 0.25258 0.25369 0.25533 0.25616 0.26477 0.27049 0.27400 0.28817 0.29138 0.29948 0.30426 0.30675 0.30809 0.31158 0.31391 0.31848 0.32094 0.34036 0.34054 0.34147 0.34181 0.34200 0.34239 0.34309 0.34310 0.34363 0.34373 0.34383 0.34402 0.34465 0.34565 0.34655 0.34814 0.37257 0.42390 0.42808 0.45656 0.46801 0.49650 0.51827 0.51901 0.52596 0.80924 0.90939 0.93819 0.94466 0.94872 0.95410 0.99153 3.60789 RFO step: Lambda=-1.09552697D-07. 1 2 3 0.00117670 0.00000132 0.00000000 0.00000059 0.00000007 0.00000007 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 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 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 4.28575 3.58357 3.60418 2.68755 2.78780 2.68715 2.77190 2.35301 2.35886 2.35955 2.35316 2.32859 2.32719 2.69518 2.67169 2.68188 2.69414 2.93388 2.89217 2.08479 2.08443 2.89728 2.08526 2.08420 2.93572 2.88175 2.08253 2.08772 2.89467 2.08392 2.08608 2.85174 2.89863 2.09455 2.08656 2.86389 2.92595 2.08440 2.09011 2.07660 2.08851 2.08002 2.07850 1.76768 1.75963 1.95979 1.96887 2.11531 2.14058 2.02727 2.11276 2.14019 2.03020 1.85243 1.96856 1.97489 1.89274 1.90152 1.87170 1.85663 1.97082 1.97148 1.89676 1.89425 1.87179 1.85099 1.99946 1.96310 1.90110 1.89092 1.85575 1.86061 1.97957 1.95900 1.90375 1.88698 1.87173 2.18042 2.25904 1.84372 2.20106 2.23795 1.84414 2.17375 2.26386 1.84555 2.18628 2.26478 1.83212 1.95515 1.86982 1.90627 1.93503 1.92851 1.86596 1.96249 1.88370 1.89542 1.94279 1.88794 1.88980 2.12925 1.87119 2.28168 2.13922 1.86625 2.27771 1.95462 1.90705 1.80328 1.93124 1.95446 1.90879 1.90205 1.88657 1.88714 1.92688 1.93844 1.92146 1.56188 1.07454 -1.07156 -3.10211 -2.82508 1.36350 -0.71618 -1.37247 1.77692 -0.12141 2.97569 1.63664 -1.49501 0.08529 -3.05609 0.02067 -3.12368 -3.12823 0.01060 -0.02698 3.10640 3.12205 -0.02776 -0.04538 3.08917 3.08687 -0.06177 -0.00379 3.13427 -3.13588 0.00219 -0.02677 2.05226 -2.10309 2.04336 -2.16080 -0.03296 -2.11124 -0.03221 2.09563 -3.13332 0.01120 1.03035 -2.10831 -1.00146 2.14306 -3.11765 0.03239 1.03871 -2.09443 -0.99145 2.15859 -0.09280 -2.18819 1.97013 -2.19016 1.99763 -0.12723 1.97118 -0.12420 -2.24906 -3.05653 0.09260 -0.89629 2.25284 1.11540 -2.01865 -3.08782 0.05752 -0.94418 2.20116 1.08571 -2.05214 2.82065 -0.37073 -1.33690 1.75490 0.67822 -2.51316 3.00064 -1.15020 0.98427 0.91283 3.04517 -1.10354 -1.15278 0.97957 3.11404 1.17548 -1.96587 -2.95819 0.18364 -0.91314 2.22869 1.18579 -3.02788 -0.89137 -0.93027 1.13925 -3.00743 -3.00442 -0.93491 1.20160 -0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 0.00008 0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00008 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00004 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 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-0.00060 0.00044 -0.00018 -0.00075 -0.00020 -0.00077 0.00046 0.00048 0.00054 0.00066 0.00068 0.00074 0.00074 0.00076 0.00082 -0.00014 -0.00073 -0.00037 -0.00095 -0.00046 -0.00105 -0.00081 -0.00001 -0.00078 0.00002 -0.00085 -0.00004 -0.00052 -0.00057 -0.00066 -0.00061 -0.00067 -0.00075 -0.00070 -0.00076 -0.00084 0.00120 0.00009 0.00121 0.00010 0.00143 0.00033 0.00015 0.00075 0.00022 0.00082 0.00030 0.00090 0.00063 0.00055 0.00078 0.00070 0.00083 0.00076 -0.00066 -0.00058 -0.00071 -0.00073 -0.00065 -0.00077 -0.00085 -0.00077 -0.00090 0.00019 -0.00019 0.00015 -0.00023 0.00019 -0.00018 -0.00020 -0.00019 -0.00021 -0.00016 -0.00015 -0.00017 -0.00018 -0.00017 -0.00019 -0.00020 0.00001 0.00004 -0.00005 0.00004 -0.00002 -0.00001 0.00004 0.00006 0.00009 0.00004 -0.00003 0.00001 -0.00008 -0.00010 -0.00014 -0.00007 0.00004 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00005 0.00005 0.00003 -0.00002 0.00000 -0.00002 -0.00007 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00013 0.00020 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00016 0.00017 -0.00001 -0.00005 0.00016 -0.00018 0.00011 -0.00011 0.00007 -0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00007 -0.00008 0.00017 -0.00024 0.00019 -0.00015 0.00010 -0.00004 0.00008 -0.00008 0.00004 -0.00005 0.00006 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00002 -0.00006 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00013 0.00006 -0.00007 0.00021 -0.00007 0.00002 -0.00005 -0.00004 0.00006 0.00000 0.00008 -0.00005 0.00001 -0.00019 0.00017 -0.00002 0.00003 -0.00001 0.00015 0.00001 -0.00008 -0.00009 0.00001 0.00000 -0.00010 0.00001 0.00004 0.00009 0.00004 -0.00007 0.00027 -0.00107 -0.00107 -0.00103 0.00024 0.00019 0.00026 -0.00006 -0.00016 0.00026 0.00029 0.00033 -0.00006 0.00040 0.00013 0.00005 0.00072 0.00014 0.00081 0.00024 -0.00034 0.00016 -0.00042 -0.00100 -0.00005 -0.00063 0.00033 0.00012 -0.00069 -0.00026 -0.00107 0.00060 0.00055 0.00063 0.00079 0.00074 0.00082 0.00087 0.00082 0.00089 -0.00011 -0.00083 -0.00033 -0.00105 -0.00041 -0.00113 -0.00074 -0.00015 -0.00067 -0.00007 -0.00074 -0.00014 -0.00116 -0.00123 -0.00130 -0.00145 -0.00151 -0.00158 -0.00153 -0.00159 -0.00166 0.00158 0.00056 0.00185 0.00082 0.00199 0.00096 0.00046 0.00133 0.00055 0.00142 0.00061 0.00148 0.00110 0.00112 0.00132 0.00134 0.00134 0.00136 -0.00069 -0.00064 -0.00070 -0.00082 -0.00077 -0.00083 -0.00093 -0.00088 -0.00093 0.00010 -0.00019 0.00005 -0.00024 -0.00001 -0.00030 -0.00012 -0.00012 -0.00013 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 4.28555 3.58358 3.60421 2.68750 2.78784 2.68713 2.77189 2.35306 2.35892 2.35964 2.35320 2.32855 2.32721 2.69510 2.67159 2.68174 2.69407 2.93393 2.89219 2.08475 2.08445 2.89730 2.08526 2.08417 2.93569 2.88172 2.08258 2.08776 2.89470 2.08391 2.08608 2.85172 2.89856 2.09454 2.08657 2.86390 2.92592 2.08442 2.09010 2.07659 2.08849 2.08003 2.07852 1.76781 1.75983 1.95979 1.96883 2.11529 2.14059 2.02728 2.11260 2.14036 2.03019 1.85238 1.96872 1.97471 1.89285 1.90141 1.87177 1.85662 1.97077 1.97150 1.89675 1.89423 1.87187 1.85091 1.99963 1.96286 1.90128 1.89077 1.85585 1.86057 1.97965 1.95891 1.90379 1.88693 1.87179 2.18041 2.25902 1.84376 2.20106 2.23792 1.84416 2.17370 2.26387 1.84561 2.18630 2.26478 1.83209 1.95502 1.86988 1.90620 1.93524 1.92843 1.86598 1.96244 1.88366 1.89548 1.94279 1.88801 1.88975 2.12927 1.87101 2.28186 2.13921 1.86628 2.27770 1.95477 1.90706 1.80320 1.93116 1.95447 1.90879 1.90195 1.88657 1.88718 1.92697 1.93848 1.92139 1.56214 1.07347 -1.07263 -3.10315 -2.82483 1.36369 -0.71592 -1.37253 1.77677 -0.12115 2.97598 1.63697 -1.49507 0.08569 -3.05595 0.02072 -3.12295 -3.12810 0.01141 -0.02673 3.10606 3.12220 -0.02819 -0.04638 3.08913 3.08624 -0.06144 -0.00367 3.13358 -3.13614 0.00112 -0.02617 2.05281 -2.10246 2.04415 -2.16006 -0.03214 -2.11036 -0.03139 2.09653 -3.13344 0.01037 1.03002 -2.10936 -1.00187 2.14193 -3.11840 0.03224 1.03804 -2.09450 -0.99219 2.15845 -0.09397 -2.18942 1.96884 -2.19161 1.99612 -0.12881 1.96966 -0.12579 -2.25073 -3.05495 0.09316 -0.89444 2.25367 1.11739 -2.01769 -3.08735 0.05885 -0.94363 2.20257 1.08632 -2.05066 2.82175 -0.36961 -1.33559 1.75624 0.67956 -2.51180 2.99995 -1.15084 0.98358 0.91200 3.04440 -1.10437 -1.15371 0.97869 3.11310 1.17559 -1.96606 -2.95814 0.18340 -0.91315 2.22839 1.18567 -3.02800 -0.89150 -0.93030 1.13921 -3.00747 -3.00444 -0.93493 1.20157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.004685 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155045e-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 1 1 2 3 3 4 4 5 6 7 8 9 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 15 16 16 16 21 21 21 21 22 22 22 22 25 25 26 26 2 25 26 11 23 12 24 17 18 19 20 23 24 17 18 19 20 14 17 27 28 18 29 30 16 19 31 32 20 33 34 23 25 35 36 24 26 37 38 39 40 41 42 2.2679 1.8963 1.9072 1.4222 1.4752 1.422 1.4668 1.2452 1.2483 1.2486 1.2452 1.2322 1.2315 1.4262 1.4138 1.4192 1.4257 1.5525 1.5305 1.1032 1.103 1.5332 1.1035 1.1029 1.5535 1.525 1.102 1.1048 1.5318 1.1028 1.1039 1.5091 1.5339 1.1084 1.1042 1.5155 1.5483 1.103 1.106 1.0989 1.1052 1.1007 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 11 12 3 3 17 4 4 19 14 14 14 17 17 27 13 13 13 18 18 29 16 16 16 19 19 31 15 15 15 20 20 33 5 5 11 6 6 11 7 7 12 8 8 12 23 23 23 25 25 35 24 24 24 26 26 37 3 3 9 4 4 10 1 1 1 21 21 39 2 2 2 22 22 41 1 2 3 4 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 23 24 17 18 18 19 20 20 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 11 13 13 11 14 14 12 15 15 12 16 16 25 35 36 35 36 36 26 37 38 37 38 38 9 21 21 10 22 22 21 39 40 39 40 40 22 41 42 41 42 42 101.2805 100.8195 112.2876 112.8081 121.1982 122.6462 116.1541 121.052 122.6236 116.3221 106.1363 112.7902 113.1527 108.446 108.949 107.2407 106.377 112.9198 112.9573 108.6765 108.5323 107.2458 106.0539 114.5604 112.4774 108.9247 108.3417 106.3268 106.6052 113.4211 112.2422 109.0767 108.116 107.2425 124.9288 129.4336 105.6373 126.1117 128.2252 105.6612 124.5469 129.7094 105.7422 125.2647 129.7624 104.9725 112.022 107.133 109.2211 110.869 110.4954 106.9116 112.4422 107.9279 108.5998 111.3136 108.1707 108.2776 121.9971 107.2115 130.7307 122.5685 106.9283 130.5032 111.9913 109.2659 103.3202 110.6522 111.9824 109.3655 108.9794 108.0922 108.1252 110.4022 111.0645 110.0918 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 2 2 2 1 1 1 23 23 11 11 24 24 12 12 3 3 18 18 3 3 17 17 4 4 20 20 4 4 19 19 17 17 17 27 27 27 28 28 28 14 14 27 27 28 28 13 13 29 29 30 30 19 19 19 31 31 31 32 32 32 16 16 31 31 32 32 15 15 33 33 34 34 25 25 35 35 36 36 23 23 23 35 35 35 36 36 36 26 26 37 37 38 38 24 24 24 37 37 37 38 38 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 25 25 25 26 26 26 11 11 23 23 12 12 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 388.2883999999998 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6.858809 1.422190 7.093109 2.370263 2.374268 4.426925 8.309614 2.685042 6.890235 0.000000 5.956145 4.943068 5.561213 1.421980 8.363226 5.122260 2.362820 2.373423 5.812021 2.696672 6.348080 0.000000 8.589978 9.150700 3.724287 9.306125 2.512705 3.691409 6.558761 10.279696 4.236990 9.179629 2.356523 8.442638 0.000000 8.753423 9.048468 3.725616 8.568110 3.687252 2.505415 5.931718 9.177733 4.377664 8.493127 2.349411 7.539485 1.552543 0.000000 7.024636 6.440120 4.735662 3.714288 7.283632 3.211842 2.513480 3.696442 5.048349 4.386684 5.015885 2.348174 6.750541 5.611467 0.000000 7.987122 7.047540 6.075081 3.723768 8.705530 4.448910 3.685706 2.517346 6.567055 4.254805 6.402090 2.346777 8.109205 6.875893 1.553515 0.000000 7.186396 7.793179 2.481560 8.413985 1.245161 3.599352 5.697744 9.729120 3.207222 8.211811 1.426227 7.728971 1.530471 2.464445 6.387910 7.796231 0.000000 7.475429 7.602772 2.488127 7.084555 3.588027 1.248255 4.491328 7.830133 3.464244 6.975471 1.413797 6.101317 2.470489 1.533176 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6.100399 1.466828 8.905291 6.605236 3.539865 3.485127 6.652794 1.231498 7.246670 2.406391 9.557368 8.914363 4.518872 4.470926 8.545739 7.386441 3.306887 3.261501 5.127202 1.515507 5.894111 0.000000 1.896345 3.228338 3.763640 4.833376 5.492078 5.820205 3.179807 7.462401 2.959874 5.428220 4.915400 5.137205 6.930610 7.019291 5.653907 6.846160 5.627082 5.779912 4.396248 6.532770 1.533887 5.120027 2.523098 4.985183 0.000000 3.225677 1.907247 6.558086 2.981622 8.987864 7.877757 4.286539 5.729332 6.553648 3.521891 7.863764 4.244013 10.166536 9.854641 6.206114 6.564998 8.936263 8.368342 4.713850 5.435815 4.709917 1.548348 5.882703 2.546708 3.985871 0.000000 8.884617 9.675219 4.393249 9.816098 2.848816 4.390863 6.989789 10.879236 4.330836 9.906147 3.095004 8.976060 1.103225 2.225856 7.268305 8.685650 2.151264 3.221616 7.574180 9.645559 6.225373 11.151930 4.807601 10.177780 7.176897 10.628248 0.000000 9.334224 9.819375 4.402830 10.145691 2.848086 4.430617 7.468542 11.043721 5.208618 9.819922 3.113445 9.280731 1.103031 2.230184 7.593266 8.878265 2.157637 3.252193 7.954376 9.856694 6.550069 11.329391 5.283523 10.291456 7.768730 10.948340 1.776267 0.000000 9.547432 9.646016 4.381008 9.057710 4.396526 2.843236 6.584597 9.394204 5.375619 8.780123 3.084440 7.960478 2.227648 1.103472 5.963820 7.060076 3.221019 2.156803 6.708948 8.246213 6.719765 10.574864 5.403233 9.326497 7.874018 10.472708 3.003998 2.416196 0.000000 9.159226 9.553177 4.418869 8.739481 4.419833 2.826148 6.088833 9.246347 4.574270 8.929132 3.107639 7.653582 2.227682 1.102911 5.589677 6.858493 3.241465 2.154518 6.304361 8.039310 6.453643 10.439140 4.987127 9.254638 7.340760 10.192217 2.410306 2.988513 1.776427 0.000000 7.165877 6.602029 4.057536 4.443827 6.529501 2.227957 2.818099 4.484708 4.749305 4.641456 4.191283 3.144673 5.874833 4.697870 1.102026 2.247459 5.570298 3.418292 2.151753 3.296491 5.129246 6.398150 4.463219 4.993714 5.716555 6.675039 6.490151 6.648327 4.966249 4.797869 0.000000 7.379250 7.086754 5.080499 4.331084 7.377370 3.368347 2.875247 4.358188 4.946546 5.364314 5.170606 3.050088 6.665228 5.503834 1.104772 2.224020 6.442962 4.406056 2.146236 3.192289 5.707064 6.602947 5.018452 5.338058 5.868285 6.771503 7.032960 7.583835 5.950618 5.272133 1.766207 0.000000 8.831037 7.993339 6.937206 4.434596 9.449051 5.053465 4.468959 2.839262 7.215648 5.240683 7.132783 3.128145 8.656481 7.344380 2.234148 1.102764 8.483729 6.267389 3.273204 2.160245 7.493087 6.695065 7.071921 5.344744 7.639284 7.361715 9.154293 9.450189 7.514109 7.175896 2.978327 2.417534 0.000000 8.516041 7.403142 6.203650 4.365806 8.812967 4.446818 4.337779 2.866602 7.055280 4.313345 6.480360 3.060783 8.132679 6.854099 2.220428 1.103905 7.872146 5.679187 3.175357 2.148621 6.975796 6.298160 6.643645 4.809371 7.417343 7.091699 8.814645 8.792592 6.873601 6.941911 2.432910 3.020772 1.776620 0.000000 2.983412 3.842136 2.752885 6.155785 4.005816 5.542809 4.261035 8.496263 3.053464 5.947005 3.977121 6.254217 5.912440 6.302579 6.381285 7.616778 4.419713 5.185878 5.379239 7.519066 1.108389 6.224220 2.119278 5.929607 2.189207 5.310735 6.321365 6.522518 7.046674 6.907701 6.064015 6.753735 8.535324 7.915942 0.000000 3.099210 2.986965 2.473189 4.556991 4.853063 4.686974 2.871619 6.765908 3.270836 4.226890 3.878508 4.594632 6.166987 6.117040 4.917778 6.005760 4.830437 4.729269 3.837602 5.819476 1.104158 4.830352 2.143268 4.288625 2.181279 4.228242 6.731272 6.843518 6.749122 6.687304 4.678878 5.467637 6.978326 6.278115 1.777557 0.000000 5.030048 2.948935 7.411914 3.342852 10.031183 8.443256 5.335470 5.227627 7.999868 2.663501 8.712470 4.515644 11.068030 10.613750 6.631391 6.566833 9.889549 9.083720 5.356993 5.286384 6.013772 1.103019 7.137294 2.131322 5.740345 2.203530 11.699939 11.735380 11.037175 11.054169 7.033455 7.438729 7.420533 6.817118 6.545289 5.202021 0.000000 5.376428 3.798709 7.891201 2.557048 10.570010 8.572624 5.088759 4.485171 8.053312 3.208583 9.094081 3.929778 11.404691 10.833846 6.250083 6.086147 10.325899 9.316530 4.975813 4.659981 6.454021 1.106037 7.413381 2.142277 5.867962 2.165364 11.930984 12.190997 11.329409 11.103298 6.905497 6.884993 6.747254 6.570141 7.180601 5.798757 1.790305 0.000000 2.485727 3.334281 4.019937 3.950638 6.068862 5.547131 2.368928 6.559007 3.124858 4.920410 5.097295 4.230983 7.161149 7.022899 4.862123 5.998756 5.993741 5.716088 3.542383 5.633920 2.179298 4.597434 2.833098 4.353181 1.098887 3.585701 7.410303 8.069759 7.861760 7.234501 5.096015 5.032411 6.731294 6.668452 3.100845 2.503722 5.376480 5.227056 0.000000 2.404850 4.197073 4.191233 5.738034 5.389670 6.256487 3.919446 8.341398 2.814449 6.507395 5.145276 5.993762 6.898551 7.140006 6.313573 7.598519 5.634590 6.064078 5.158031 7.377215 2.200770 6.099807 2.781678 6.019719 1.105193 4.869327 6.980161 7.764916 8.083238 7.378965 6.370488 6.361795 8.311593 8.225963 2.579478 3.112482 6.753116 6.772818 1.798453 0.000000 3.500294 2.480524 7.506409 3.908462 9.804503 8.944120 5.310184 6.562601 7.374852 4.477130 8.829554 5.241388 11.109383 10.864260 7.256757 7.577874 9.838480 9.395065 5.761841 6.382738 5.501186 2.190242 6.749341 3.492987 4.628232 1.100700 11.532522 11.891042 11.511040 11.194800 7.758868 7.776759 8.328200 8.126075 5.986709 5.121143 2.583828 2.462834 4.328448 5.382041 0.000000 3.114219 2.480439 6.239170 2.620179 8.645072 7.404751 3.628083 5.507082 5.914233 3.820631 7.458767 3.793159 9.699328 9.354169 5.637871 6.119588 8.534055 7.900863 4.127472 5.080371 4.404517 2.198033 5.411473 2.751429 3.476372 1.099896 10.079954 10.553465 10.036912 9.591607 6.190318 6.059979 6.836583 6.782630 5.150828 4.087299 3.113992 2.572354 2.854906 4.271467 1.803633 0.000000 0.2176930 0.1190025 0.0830129 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= 294 294 294 294 294 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 97612 LenC2= 15591 LenP2D= 46460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.71D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 293 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2047.95786273602 -2046.01983675604 1.938025979978 -2047.59286460260 -1.573027846560 -2048.71225165909 -1.119387056488 -2048.72068067976 -0.008429020672 -2048.74895651239 -0.028275832621 -2048.75272383629 -0.003767323904 -2048.75319922597 -0.000475389679 -2048.75331242831 -0.000113202344 -2048.75334032155 -0.000027893233 -2048.75358517464 -0.000244853089 -2048.75358398998 0.000001184656 -2048.75358614035 -0.000002150375 -2048.75358641619 -0.000000275833 -2048.75358651369 -0.000000097501 -2048.75358652323 -0.000000009537 -2048.75358652411 -0.000000000882 -2048.75358652429 -0.000000000182 -2048.75358652426 0.000000000029 -2048.75358652 19 2.043632194614e+03 -1.039889073742e+04 3.520268465508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296689. IVT= 307538 IEndB= 307538 NGot= 4160749568 MDV= 3028204540 LenX= 3028204540 LenY= 3028109235 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.89594840e-01 -1.41436032e+00 6.69063506e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023736222 0.063302605 0.019768974 -0.025938312 -0.030418039 -0.054873148 0.013326754 -0.015541715 -0.032683016 0.015574304 -0.014118277 0.033061094 0.011404877 0.042399883 -0.012097139 -0.042333206 -0.011965002 -0.005640007 0.019179045 0.041029303 -0.001810164 -0.042294843 0.005763764 0.018561069 0.012961391 -0.011478589 0.026440486 0.001479091 -0.017678487 -0.021624003 -0.024077092 0.021880725 -0.015387753 -0.011894592 0.031180197 0.014561200 0.004110561 -0.013033986 0.003099769 0.013094886 -0.004697168 0.002268879 0.000197089 -0.014037619 0.001187780 0.010050951 -0.006815632 -0.003965389 0.036851043 -0.010716670 0.012432366 0.009087352 -0.035351205 0.015196307 0.033791279 -0.023466699 -0.019099791 -0.003943225 -0.041153232 -0.006946269 0.011604973 -0.004575974 0.002382170 -0.002155671 -0.002860575 -0.002294974 -0.036001005 0.037287183 0.010642323 -0.027199188 0.038984592 -0.018617583 0.014764518 -0.022047681 0.008666956 -0.016544600 0.001103853 0.026415758 0.005431002 0.004066184 0.002010102 0.006803746 0.002274536 -0.001575648 -0.002787062 -0.006704717 -0.000599845 -0.004036469 -0.004794827 0.003209558 0.005864424 0.001979088 -0.004026318 0.008488420 0.002309244 -0.001809271 -0.003994764 -0.005274504 0.003021304 -0.006126399 -0.004071415 -0.000632681 0.000215168 0.003117679 -0.006687776 -0.007573707 -0.001459858 -0.005088146 0.000038997 -0.000365881 -0.005044125 -0.001999270 0.000903905 0.007372079 -0.001064503 -0.003938383 0.002114644 0.001320497 0.006287722 0.002185824 -0.001018680 0.004871718 0.001881244 0.001605999 -0.002176046 0.004023161 0.063302605 0.018071615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2048.81381271930 -2048.81382898549 -0.000016266186 -2048.81382812363 0.000000861856 -2048.81382916725 -0.000001043623 -2048.81382919642 -0.000000029166 -2048.81382920539 -0.000000008973 -2048.81382920581 -0.000000000420 -2048.81382920588 -0.000000000062 -2048.81382920592 -0.000000000042 -2048.81382921 9 2.041199406839e+03 -1.030527733584e+04 3.475432750016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296689. IVT= 307538 IEndB= 307538 NGot= 4160749568 MDV= 3028204540 LenX= 3028204540 LenY= 3028109235 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110642 -88.110468 -18.866338 -18.859695 -18.801785 -18.793962 -18.782724 -18.780818 -18.778150 -18.776205 -14.117992 -14.114831 -10.061792 -10.053679 -10.046343 -10.042996 -10.040363 -10.039109 -9.950965 -9.950486 -9.948009 -9.946722 -9.938184 -9.937001 -9.930594 -9.930424 -7.709599 -7.709303 -5.734132 -5.734095 -5.728779 -5.728176 -5.717577 -5.717329 -1.069847 -1.064756 -1.003755 -1.000869 -0.986858 -0.982382 -0.974399 -0.973658 -0.868348 -0.866052 -0.770307 -0.757416 -0.741051 -0.730908 -0.697928 -0.663981 -0.659573 -0.657079 -0.616204 -0.596691 -0.594651 -0.588717 -0.571657 -0.538232 -0.489041 -0.485394 -0.479321 -0.478770 -0.460203 -0.459125 -0.451603 -0.442992 -0.442603 -0.438172 -0.430000 -0.426235 -0.421578 -0.415779 -0.405240 -0.397203 -0.396373 -0.393325 -0.389897 -0.387994 -0.384709 -0.379557 -0.378612 -0.375322 -0.368428 -0.366110 -0.363405 -0.358246 -0.357643 -0.338475 -0.330384 -0.326106 -0.319559 -0.316358 -0.304941 -0.299698 -0.287814 -0.274342 -0.273422 -0.259544 -0.255977 -0.253378 -0.252118 -0.234540 -0.229336 -0.215806 -0.214283 -0.105171 -0.088297 -0.083198 -0.081465 -0.069016 -0.039537 -0.035412 -0.023852 -0.022603 -0.005521 0.009513 0.062377 0.065889 0.074447 0.075864 0.079463 0.084936 0.095663 0.100741 0.104765 0.111044 0.114336 0.120604 0.121875 0.125840 0.129792 0.135460 0.136268 0.138085 0.146046 0.152188 0.153776 0.163214 0.172898 0.178237 0.186882 0.191930 0.193163 0.204415 0.206067 0.207631 0.215466 0.222997 0.224313 0.227842 0.236146 0.237447 0.247582 0.252268 0.255219 0.260681 0.265618 0.271717 0.277767 0.286059 0.295850 0.300137 0.307815 0.310477 0.315362 0.322209 0.326053 0.331546 0.333930 0.337050 0.340079 0.348816 0.354102 0.358208 0.366394 0.370130 0.372796 0.380318 0.387750 0.396451 0.404530 0.408977 0.415298 0.434371 0.457970 0.460948 0.464491 0.470987 0.474037 0.486845 0.490116 0.497574 0.500750 0.505623 0.511415 0.529195 0.542767 0.546433 0.558798 0.561781 0.566270 0.573605 0.594154 0.611428 0.619389 0.627560 0.637521 0.646861 0.654751 0.665439 0.681471 0.691848 0.705568 0.709089 0.715083 0.730655 0.735127 0.745657 0.755326 0.765227 0.770680 0.789815 0.796008 0.806902 0.811032 0.834322 0.847033 0.857965 0.867470 0.873597 0.883475 0.886658 0.898532 0.904363 0.911578 0.914585 0.930392 0.940135 0.948069 0.955316 0.965264 0.976662 0.988340 0.993752 0.998348 1.008042 1.027229 1.068193 1.073992 1.084586 1.097879 1.103608 1.113368 1.126240 1.133574 1.149553 1.173791 1.196706 1.285484 1.306271 1.313340 1.359040 1.374009 1.396678 1.406204 1.430653 1.613919 1.629569 1.663156 1.667706 1.675742 1.695631 1.701084 1.742231 5.086266 5.123636 5.130225 5.146547 5.184219 5.220165 7.324976 7.356394 22.315661 22.321941 22.353087 22.370444 22.419638 22.431036 22.532593 22.542317 22.550007 22.560971 22.609875 22.619312 22.639869 22.652004 31.398616 31.406650 41.474285 41.485858 41.487386 41.497242 41.520170 41.520732 41.528737 41.543935 191.550502 191.577302 121.096482 121.096470 29.115886 29.115799 29.116355 29.116368 29.116541 29.116934 29.116238 29.116964 22.044798 22.044641 15.956930 15.956759 15.957308 15.957251 15.957008 15.957441 15.957730 15.955703 15.956077 15.955899 15.955943 15.957071 15.955124 15.955218 18.395397 18.395599 17.453957 17.454987 17.462586 17.463033 17.477071 17.477238 2.402236 2.382050 2.630567 2.611577 2.668880 2.668665 2.804398 2.829022 2.165467 2.173058 1.573435 1.560936 1.726523 1.675994 1.934147 1.848375 1.884048 1.873518 1.890004 1.764291 1.814707 1.587394 1.727199 1.967330 1.627127 1.799873 1.412706 1.325315 1.533983 1.461929 1.334088 1.563911 1.901665 1.681202 1.785014 1.664806 1.891740 1.763880 1.717962 1.648799 1.489633 1.756953 1.520554 1.488931 1.776035 1.991205 2.019334 1.683293 1.683670 1.692186 1.458781 1.916552 1.931531 1.617434 1.373516 1.629988 1.822600 1.624675 2.463976 2.468312 1.900806 2.334303 2.344847 2.342176 2.351588 2.375839 2.398954 2.410188 2.420527 1.915452 1.933241 2.523365 2.196354 2.185799 2.298639 2.271281 2.236479 2.276375 3.058630 3.178810 2.216348 2.328492 1.691400 1.543879 1.456071 1.334451 1.506657 1.334581 1.744168 1.756689 1.652260 1.813539 1.957621 1.404870 1.380789 2.110290 1.635005 1.753190 1.541916 1.659233 1.582022 1.510606 1.740647 1.830084 1.499803 1.272664 1.406361 1.353574 1.329958 1.440102 1.212498 1.554157 1.680951 1.746886 1.666751 1.304889 1.618909 1.808033 1.613511 1.551732 1.528263 1.453549 1.563583 1.921342 1.673386 1.612289 1.891441 1.573541 1.900306 1.533334 1.689361 1.788697 2.541878 1.826436 2.083281 2.405866 1.996419 2.023254 1.772130 1.708053 1.483402 1.836711 1.964895 1.634000 1.901513 1.722789 2.020972 2.262525 1.990480 2.095544 2.888846 2.437294 2.999517 3.197520 3.072683 3.058194 2.594413 2.076704 2.577118 2.693701 2.655080 2.312346 2.194029 2.129088 2.459487 2.483779 2.515762 2.535900 2.538054 2.517684 2.354549 2.381233 2.368776 2.397462 2.422587 2.422586 2.498890 2.658755 2.520321 2.605250 2.606464 2.597662 2.591503 2.719642 2.551086 2.655053 2.663821 2.708666 2.566047 2.621589 2.746284 2.734148 2.830873 2.812782 2.951894 2.854742 3.081822 2.904089 2.877514 2.955054 2.880366 2.816131 2.886501 2.985214 2.960646 2.938356 3.018381 2.955581 2.952474 2.856269 2.972739 2.975284 2.588351 2.816028 2.684283 2.725640 2.798609 2.776028 2.824188 2.690910 2.720655 2.729385 2.821952 2.788852 3.102516 3.210259 3.762830 2.923680 3.354283 2.895006 3.094583 2.994707 5.133215 5.127744 5.108479 5.155271 5.317298 5.373859 5.179874 5.168028 13.830498 13.877831 13.881589 13.831549 13.841136 13.893359 29.692366 29.655603 57.409100 57.408856 57.404853 57.405305 57.407197 57.405994 57.403442 57.400977 57.403178 57.400723 57.381062 57.376238 57.380893 57.378421 80.074768 80.074285 105.843687 105.845565 105.843888 105.844209 105.843662 105.843816 105.843629 105.844462 495.107869 495.137107 2.041199406839D+03 PT19047.300S 2017-06-19T12:25:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.087578 0.058311 -0.146252 -0.161043 -0.165859 -0.166890 -0.168037 -0.169158 -0.208203 -0.180427 -0.069056 -0.061263 -0.516555 -0.521430 -0.513706 -0.521180 0.176583 0.190074 0.198998 0.172008 -0.461971 -0.505938 0.293852 0.280253 -0.739356 -0.678269 0.277628 0.271054 0.269355 0.275929 0.275008 0.291091 0.270100 0.276977 0.265421 0.311688 0.269200 0.264086 0.296220 0.295112 0.296262 0.291804 0.00000 -18.79396 -18.78272 -18.78082 -18.77815 -18.77621 -14.11799 -14.11483 -10.06179 -10.05368 -10.04634 -10.04300 -10.04036 -10.03911 -9.95097 -9.95049 -9.94801 -9.94672 -9.93818 -9.93700 -9.93059 -9.93042 -7.70960 -7.70930 -5.73413 -5.73410 -5.72878 -5.72818 -5.71758 -5.71733 -1.06985 -1.06476 -1.00376 -1.00087 -0.98686 -0.98238 -0.97440 -0.97366 -0.86835 -0.86605 -0.77031 -0.75742 -0.74105 -0.73091 -0.69793 -0.66398 -0.65957 -0.65708 -0.61620 -0.59669 -0.59465 -0.58872 -0.57166 -0.53823 -0.48904 -0.48539 -0.47932 -0.47877 -0.46020 -0.45912 -0.45160 -0.44299 -0.44260 -0.43817 -0.43000 -0.42624 -0.42158 -0.41578 -0.40524 -0.39720 -0.39637 -0.39333 -0.38990 -0.38799 -0.38471 -0.37956 -0.37861 -0.37532 -0.36843 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 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0.273747 0.286207 0.265884 0.263689 0.324093 0.288885 0.284923 0.297924 0.00000 8.17746682e-01 -1.41523017e+00 6.55875021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0785 -3.5972 1.6671 4.4765 -152.6734 -159.7934 -169.4163 -33.5945 -5.5849 -0.6467 7.9543 0.8343 -8.7886 -33.5945 -5.5849 -0.6467 181.8362 -264.1644 2.0753 44.6282 -73.1599 5.1687 34.7374 -74.4720 19.4029 16.4372 -9403.3410 -5933.4165 -752.0668 -770.5080 -0.8320 564.5519 -27.4996 -55.4152 -39.1294 -2525.0030 -1764.4361 -1048.5771 -2.5910 -26.0020 180.5637 0 -2048.8138292 5.455E-9 2.794E-5 5.9138279,0.6202814,-6.5341093,-24.9766968,-4.1522652,-0.4807777 C01 [X(C14H16N2O8S2)] 0.8177467 -1.4152302 0.655875 @ 0.000002467 -0.000034423 0.000012817 0.000012022 0.000003550 0.000017763 -0.000010372 0.000004568 -0.000047204 -0.000020256 0.000039040 0.000018850 0.000002501 0.000021641 -0.000009355 -0.000018901 -0.000015068 -0.000018494 0.000039917 0.000074636 -0.000007556 -0.000009696 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0.000000227 0.000000609 -0.000006815 -0.000001569 -0.000002204 -0.000003541 0.000003563 0.000003090 0.000002130 -0.000000534 0.000014363 0.000004303 0.000005774 0.000005395 -0.000002527 -0.000003790 0.000005365 -0.000010576 -0.000003226 0.000003475 0.000003643 0.000000989 -0.000002504 -0.000000175 0.000008404 388.2883999999998 AuxInfo=1/0/N:13,14,15,16,21,22,25,26,17,18,19,20,23,24,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:42SSOOO1O1O1O1O1O1NNCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s3;s4;;s13;;s15;s5s11s13;s6s11s14;s7s12s15;s8s12s16;;;s3s9s21;s4s10s22;s1s21;s2s22;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000093313 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H16N2O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.2883999999998 0 1 AuxInfo=1/0/N:13,14,15,16,21,22,25,26,17,18,19,20,23,24,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:42SSOOO1O1O1O1O1O1NNCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s3;s4;;s13;;s15;s5s11s13;s6s11s14;s7s12s15;s8s12s16;;;s3s9s21;s4s10s22;s1s21;s2s22;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24855.inp" -scrdir="/scratch/" chk=000093313-Freq.chk nprocshared=8 mem=31GB #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 000093313 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 32 32 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000056 0.086147 0.026342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2739.8313348054 308 712 308 105 105 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 42 42 42 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 0 388.2883999999998 AuxInfo=1/0/N:13,14,15,16,21,22,25,26,17,18,19,20,23,24,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:42SSOOO1O1O1O1O1O1NNCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s3;s4;;s13;;s15;s5s11s13;s6s11s14;s7s12s15;s8s12s16;;;s3s9s21;s4s10s22;s1s21;s2s22;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267921 0.000000 5.243104 5.456995 0.000000 5.224429 4.045551 6.094361 0.000000 6.868458 7.679905 2.882590 8.875536 0.000000 7.474741 7.329510 2.922945 6.234633 4.712939 0.000000 4.540304 4.312692 3.589765 2.867473 6.225018 3.868235 0.000000 8.071834 6.699468 7.640206 2.916855 10.466497 6.685419 4.707486 0.000000 4.801755 5.815943 2.370909 6.222621 3.422729 3.898898 3.463824 8.106650 0.000000 5.589226 3.724241 5.788301 2.369170 8.622715 6.169544 3.787381 3.527275 6.765602 0.000000 6.532156 6.858808 1.422190 7.093109 2.370263 2.374268 4.426925 8.309614 2.685042 6.890235 0.000000 5.956145 4.943068 5.561213 1.421980 8.363226 5.122260 2.362819 2.373424 5.812021 2.696672 6.348079 0.000000 8.589978 9.150699 3.724287 9.306125 2.512706 3.691408 6.558761 10.279696 4.236990 9.179629 2.356523 8.442637 0.000000 8.753423 9.048468 3.725616 8.568110 3.687252 2.505415 5.931719 9.177733 4.377664 8.493127 2.349411 7.539485 1.552542 0.000000 7.024636 6.440120 4.735662 3.714288 7.283633 3.211842 2.513480 3.696442 5.048350 4.386683 5.015885 2.348173 6.750541 5.611468 0.000000 7.987122 7.047540 6.075080 3.723768 8.705530 4.448910 3.685706 2.517347 6.567055 4.254805 6.402090 2.346777 8.109204 6.875893 1.553515 0.000000 7.186396 7.793179 2.481560 8.413985 1.245161 3.599353 5.697744 9.729121 3.207222 8.211812 1.426228 7.728971 1.530471 2.464445 6.387910 7.796231 0.000000 7.475429 7.602772 2.488127 7.084555 3.588027 1.248255 4.491329 7.830133 3.464245 6.975471 1.413796 6.101317 2.470489 1.533177 4.342679 5.660072 2.410508 0.000000 5.605049 5.004693 4.360667 2.473461 7.079018 3.870672 1.248621 3.596250 4.515005 3.431312 5.034474 1.419187 7.078152 6.206239 1.524957 2.459509 6.398753 4.780372 0.000000 7.361059 6.195361 6.500753 2.498095 9.292046 5.496414 3.595765 1.245237 6.925532 3.263853 7.117048 1.425679 9.066996 7.979100 2.473843 1.531793 8.531327 6.627552 2.416814 0.000000 2.850861 3.528565 2.402322 5.189631 4.307517 4.860802 3.163064 7.508294 2.494481 5.215156 3.688991 5.220432 5.813173 5.951533 5.354144 6.601697 4.427161 4.696134 4.308795 6.501722 0.000000 4.620730 2.820607 6.991762 2.396435 9.650528 7.890447 4.520258 4.641879 7.329776 2.497537 8.247643 3.695337 10.586081 10.088100 5.887296 5.895129 9.452329 8.561266 4.547016 4.597438 5.552926 0.000000 4.220817 4.921612 1.475242 5.707530 3.318878 3.728475 3.096822 7.656722 1.232235 5.884597 2.406319 5.373421 4.444046 4.549210 4.846598 6.274695 3.177476 3.387791 4.166589 6.517240 1.509078 6.582755 0.000000 5.023623 3.296108 6.100400 1.466828 8.905291 6.605237 3.539865 3.485126 6.652794 1.231498 7.246670 2.406391 9.557368 8.914364 4.518872 4.470926 8.545740 7.386441 3.306888 3.261501 5.127202 1.515507 5.894111 0.000000 1.896345 3.228337 3.763640 4.833375 5.492078 5.820206 3.179807 7.462400 2.959874 5.428220 4.915399 5.137205 6.930610 7.019291 5.653908 6.846159 5.627082 5.779912 4.396248 6.532770 1.533887 5.120026 2.523097 4.985183 0.000000 3.225676 1.907247 6.558086 2.981621 8.987864 7.877758 4.286538 5.729332 6.553649 3.521892 7.863764 4.244013 10.166536 9.854641 6.206114 6.564998 8.936263 8.368342 4.713850 5.435815 4.709916 1.548347 5.882702 2.546708 3.985871 0.000000 8.884618 9.675219 4.393249 9.816098 2.848817 4.390863 6.989790 10.879236 4.330836 9.906147 3.095004 8.976059 1.103226 2.225856 7.268305 8.685649 2.151264 3.221616 7.574179 9.645559 6.225373 11.151930 4.807602 10.177780 7.176898 10.628248 0.000000 9.334223 9.819374 4.402829 10.145691 2.848086 4.430617 7.468541 11.043720 5.208617 9.819922 3.113444 9.280730 1.103031 2.230183 7.593266 8.878264 2.157636 3.252193 7.954375 9.856693 6.550069 11.329390 5.283522 10.291456 7.768730 10.948339 1.776266 0.000000 9.547432 9.646016 4.381008 9.057710 4.396527 2.843235 6.584597 9.394204 5.375619 8.780123 3.084440 7.960478 2.227647 1.103472 5.963821 7.060075 3.221020 2.156803 6.708947 8.246213 6.719765 10.574863 5.403233 9.326497 7.874018 10.472707 3.003998 2.416196 0.000000 9.159226 9.553177 4.418869 8.739481 4.419833 2.826148 6.088833 9.246347 4.574270 8.929133 3.107639 7.653582 2.227682 1.102911 5.589677 6.858492 3.241466 2.154518 6.304361 8.039309 6.453644 10.439140 4.987128 9.254638 7.340761 10.192217 2.410306 2.988513 1.776427 0.000000 7.165877 6.602029 4.057536 4.443826 6.529501 2.227958 2.818098 4.484708 4.749305 4.641456 4.191283 3.144672 5.874833 4.697871 1.102025 2.247459 5.570299 3.418293 2.151752 3.296490 5.129246 6.398150 4.463219 4.993714 5.716554 6.675038 6.490151 6.648327 4.966250 4.797869 0.000000 7.379251 7.086755 5.080500 4.331084 7.377371 3.368347 2.875248 4.358188 4.946546 5.364314 5.170606 3.050087 6.665228 5.503835 1.104773 2.224019 6.442963 4.406057 2.146236 3.192288 5.707064 6.602947 5.018453 5.338058 5.868286 6.771503 7.032961 7.583835 5.950618 5.272133 1.766208 0.000000 8.831037 7.993339 6.937206 4.434596 9.449051 5.053465 4.468959 2.839262 7.215648 5.240682 7.132782 3.128144 8.656480 7.344380 2.234147 1.102764 8.483729 6.267390 3.273204 2.160244 7.493087 6.695065 7.071920 5.344743 7.639283 7.361715 9.154293 9.450188 7.514109 7.175895 2.978327 2.417534 0.000000 8.516040 7.403142 6.203650 4.365806 8.812967 4.446818 4.337779 2.866602 7.055280 4.313344 6.480360 3.060782 8.132678 6.854099 2.220427 1.103904 7.872147 5.679187 3.175357 2.148620 6.975795 6.298160 6.643644 4.809370 7.417343 7.091698 8.814645 8.792592 6.873600 6.941911 2.432910 3.020772 1.776620 0.000000 2.983413 3.842136 2.752885 6.155785 4.005816 5.542810 4.261036 8.496263 3.053464 5.947005 3.977121 6.254216 5.912440 6.302579 6.381285 7.616778 4.419713 5.185878 5.379239 7.519066 1.108389 6.224220 2.119278 5.929608 2.189207 5.310735 6.321365 6.522517 7.046674 6.907701 6.064015 6.753736 8.535324 7.915942 0.000000 3.099210 2.986965 2.473189 4.556991 4.853063 4.686975 2.871619 6.765907 3.270837 4.226890 3.878508 4.594632 6.166987 6.117041 4.917778 6.005760 4.830438 4.729269 3.837602 5.819477 1.104158 4.830352 2.143268 4.288625 2.181279 4.228242 6.731273 6.843518 6.749122 6.687305 4.678878 5.467638 6.978326 6.278114 1.777558 0.000000 5.030047 2.948935 7.411914 3.342852 10.031183 8.443257 5.335469 5.227627 7.999868 2.663502 8.712470 4.515645 11.068029 10.613750 6.631391 6.566833 9.889550 9.083720 5.356994 5.286384 6.013772 1.103019 7.137294 2.131322 5.740345 2.203530 11.699940 11.735379 11.037175 11.054169 7.033455 7.438729 7.420533 6.817118 6.545289 5.202021 0.000000 5.376428 3.798710 7.891201 2.557048 10.570010 8.572624 5.088759 4.485170 8.053312 3.208583 9.094080 3.929778 11.404691 10.833846 6.250083 6.086147 10.325899 9.316530 4.975813 4.659981 6.454021 1.106038 7.413381 2.142276 5.867962 2.165365 11.930984 12.190996 11.329409 11.103298 6.905496 6.884993 6.747253 6.570140 7.180601 5.798757 1.790305 0.000000 2.485726 3.334281 4.019937 3.950638 6.068862 5.547132 2.368928 6.559008 3.124858 4.920411 5.097294 4.230983 7.161148 7.022899 4.862124 5.998756 5.993741 5.716088 3.542384 5.633921 2.179298 4.597435 2.833098 4.353181 1.098887 3.585701 7.410303 8.069758 7.861760 7.234502 5.096015 5.032412 6.731294 6.668452 3.100844 2.503722 5.376481 5.227056 0.000000 2.404851 4.197073 4.191234 5.738034 5.389670 6.256487 3.919446 8.341398 2.814449 6.507396 5.145276 5.993762 6.898550 7.140007 6.313574 7.598519 5.634590 6.064078 5.158031 7.377215 2.200770 6.099807 2.781678 6.019719 1.105193 4.869327 6.980161 7.764915 8.083238 7.378965 6.370488 6.361795 8.311593 8.225963 2.579478 3.112483 6.753116 6.772819 1.798452 0.000000 3.500294 2.480524 7.506410 3.908462 9.804503 8.944121 5.310184 6.562601 7.374853 4.477131 8.829554 5.241388 11.109383 10.864261 7.256757 7.577874 9.838480 9.395066 5.761841 6.382739 5.501186 2.190242 6.749341 3.492987 4.628232 1.100700 11.532523 11.891042 11.511041 11.194800 7.758868 7.776760 8.328200 8.126075 5.986709 5.121143 2.583827 2.462834 4.328449 5.382042 0.000000 3.114220 2.480439 6.239171 2.620178 8.645072 7.404752 3.628083 5.507081 5.914234 3.820632 7.458767 3.793159 9.699329 9.354170 5.637871 6.119588 8.534056 7.900864 4.127472 5.080372 4.404518 2.198033 5.411473 2.751430 3.476373 1.099896 10.079954 10.553465 10.036912 9.591608 6.190318 6.059979 6.836583 6.782630 5.150829 4.087300 3.113992 2.572354 2.854907 4.271467 1.803633 0.000000 C14H16N2O8S2 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 0 388.2883999999998 AuxInfo=1/0/N:13,14,15,16,21,22,25,26,17,18,19,20,23,24,11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:42SSOOO1O1O1O1O1O1NNCCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s3;s4;;s13;;s15;s5s11s13;s6s11s14;s7s12s15;s8s12s16;;;s3s9s21;s4s10s22;s1s21;s2s22;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176930 0.1190025 0.0830129 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= 97612 LenC2= 15591 LenP2D= 46460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.71D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 293 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2048.05256495879 -2046.12302813651 1.929536822275 -2047.56857558202 -1.445547445510 -2048.77846762982 -1.209892047801 -2048.77263101328 0.005836616543 -2048.78002920429 -0.007398191006 -2048.81305933043 -0.033030126143 -2048.81366159283 -0.000602262402 -2048.81368064446 -0.000019051633 -2048.81370667193 -0.000026027466 -2048.81389443760 -0.000187765674 -2048.81389267972 0.000001757883 -2048.81389513946 -0.000002459736 -2048.81389513552 0.000000003933 -2048.81389522178 -0.000000086256 -2048.81389522492 -0.000000003142 -2048.81389522564 -0.000000000713 -2048.81389522558 0.000000000056 -2048.81389522563 -0.000000000046 -2048.81389523 19 2.041199117375e+03 -1.030527657660e+04 3.475432229196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297193. IVT= 308042 IEndB= 308042 NGot= 4160749568 MDV= 3028204036 LenX= 3028204036 LenY= 3028108731 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= 47586 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147001823. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 3.68D+02 5.64D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.80D+02 3.00D+00. 126 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.08D+00 1.03D-01. 126 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.07D-03 2.03D-03. 109 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 2.74D-07 3.28D-05. 23 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 2.58D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 5.07D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 639 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.655 -3.383 250.390 -16.441 6.538 157.166 448.849 -61.547 456.276 -51.641 33.094 346.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3878.600S 2017-06-19T12:35:08.000+02:00 -88.11065 -88.11046 -18.86638 -18.85970 -18.80179 -18.79396 -18.78270 -18.78081 -18.77818 -18.77620 -14.11799 -14.11486 -10.06181 -10.05369 -10.04633 -10.04299 -10.04037 -10.03912 -9.95095 -9.95049 -9.94801 -9.94673 -9.93818 -9.93700 -9.93060 -9.93042 -7.70960 -7.70930 -5.73413 -5.73409 -5.72878 -5.72817 -5.71758 -5.71733 -1.06986 -1.06475 -1.00376 -1.00086 -0.98685 -0.98239 -0.97441 -0.97366 -0.86835 -0.86606 -0.77030 -0.75742 -0.74105 -0.73091 -0.69793 -0.66398 -0.65957 -0.65709 -0.61621 -0.59669 -0.59465 -0.58873 -0.57166 -0.53823 -0.48904 -0.48540 -0.47932 -0.47878 -0.46020 -0.45913 -0.45161 -0.44300 -0.44260 -0.43818 -0.43000 -0.42624 -0.42158 -0.41578 -0.40524 -0.39720 -0.39637 -0.39333 -0.38990 -0.38799 -0.38471 -0.37956 -0.37862 -0.37532 -0.36843 -0.36611 -0.36341 -0.35825 -0.35765 -0.33848 -0.33038 -0.32610 -0.31956 -0.31636 -0.30496 -0.29970 -0.28781 -0.27435 -0.27342 -0.25954 -0.25599 -0.25339 -0.25211 -0.23454 -0.22935 -0.21581 -0.21428 -0.10517 -0.08829 -0.08321 -0.08147 -0.06902 -0.03953 -0.03542 -0.02387 -0.02260 -0.00552 0.00952 0.06235 0.06586 0.07446 0.07586 0.07946 0.08494 0.09568 0.10074 0.10476 0.11101 0.11433 0.12060 0.12188 0.12584 0.12979 0.13546 0.13627 0.13808 0.14603 0.15218 0.15377 0.16321 0.17289 0.17823 0.18691 0.19192 0.19315 0.20441 0.20605 0.20763 0.21546 0.22300 0.22431 0.22782 0.23612 0.23746 0.24755 0.25227 0.25520 0.26068 0.26561 0.27171 0.27777 0.28601 0.29581 0.30012 0.30779 0.31047 0.31535 0.32223 0.32605 0.33152 0.33393 0.33705 0.34009 0.34881 0.35412 0.35815 0.36639 0.37012 0.37280 0.38029 0.38778 0.39639 0.40455 0.40901 0.41528 0.43438 0.45797 0.46093 0.46447 0.47098 0.47404 0.48684 0.49011 0.49756 0.50076 0.50562 0.51140 0.52920 0.54278 0.54645 0.55880 0.56179 0.56628 0.57361 0.59415 0.61142 0.61940 0.62756 0.63751 0.64686 0.65475 0.66537 0.68143 0.69185 0.70558 0.70907 0.71508 0.73067 0.73514 0.74567 0.75530 0.76524 0.77067 0.78981 0.79601 0.80690 0.81102 0.83435 0.84704 0.85796 0.86747 0.87357 0.88348 0.88665 0.89851 0.90437 0.91158 0.91459 0.93042 0.94011 0.94807 0.95532 0.96527 0.97667 0.98834 0.99375 0.99835 1.00805 1.02722 1.06821 1.07399 1.08459 1.09789 1.10362 1.11337 1.12624 1.13358 1.14955 1.17379 1.19670 1.28548 1.30627 1.31333 1.35903 1.37397 1.39666 1.40620 1.43066 1.61392 1.62954 1.66314 1.66768 1.67572 1.69561 1.70110 1.74219 5.08631 5.12365 5.13025 5.14660 5.18423 5.22021 7.32499 7.35641 22.31567 22.32193 22.35308 22.37044 22.41964 22.43103 22.53260 22.54232 22.55001 22.56097 22.60988 22.61931 22.63987 22.65200 31.39861 31.40663 41.47425 41.48585 41.48738 41.49725 41.52017 41.52073 41.52875 41.54391 191.55050 191.57731 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 S S O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.055687 0.021146 -0.200373 -0.207895 -0.180221 -0.207297 -0.211521 -0.182068 -0.191272 -0.165199 -0.123466 -0.124706 -0.500317 -0.504580 -0.515117 -0.505626 0.225796 0.221980 0.230779 0.219700 -0.427735 -0.494070 0.313014 0.307155 -0.719319 -0.634346 0.272725 0.270544 0.269658 0.269671 0.330059 0.261612 0.265446 0.274868 0.273745 0.286221 0.265870 0.263691 0.324088 0.288873 0.284886 0.297915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O O O O O O N N C C C C C C C C C C C C C C 0.055687 0.021146 -0.200373 -0.207895 -0.180221 -0.207297 -0.211521 -0.182068 -0.191272 -0.165199 -0.123466 -0.124706 0.042952 0.034749 0.076554 0.034688 0.225796 0.221980 0.230779 0.219700 0.132231 0.035491 0.313014 0.307155 -0.106359 -0.051546 0.00000 1.10080870e+00 1.19781728e+00 -6.74404760e-01 2.76654560e+02 -3.38340693e+00 2.50390195e+02 -1.64405747e+01 6.53823400e+00 1.57166219e+02 -5.8468 -0.0026 -0.0025 -0.0018 3.4963 5.2992 14.3648 25.0142 29.7169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1931 24.9956 29.5424 37.8817 42.3259 46.6135 60.5142 63.1379 65.0943 72.7428 79.6691 86.1823 95.3183 106.3811 112.0501 113.9116 119.0327 126.3040 157.3413 168.6025 194.1064 236.6339 275.5724 295.8866 296.6212 315.9158 318.2731 330.8921 354.8999 396.5640 399.0279 432.9114 522.8126 524.0540 535.5121 538.1270 547.4904 548.3294 555.3705 557.8533 568.8035 606.1734 612.4133 627.5077 636.1681 637.0968 644.4327 682.4234 720.8247 728.3790 742.2445 769.5937 816.7062 818.2458 823.0415 883.4248 926.1810 984.0062 989.1361 993.1632 1000.9816 1006.3709 1007.1814 1018.9804 1021.2836 1021.6661 1031.7098 1034.9488 1056.3397 1082.7684 1147.6394 1151.3216 1154.3112 1166.3745 1168.9148 1172.9935 1194.9019 1210.6481 1211.0676 1233.2254 1237.0398 1242.1327 1283.3687 1288.5613 1294.1189 1294.9147 1298.5847 1310.6231 1320.9885 1343.4046 1429.8003 1436.7918 1437.0220 1440.4818 1442.4672 1446.1945 1453.1181 1457.1945 1656.6302 1658.2820 1703.0304 1706.3579 1736.9454 1738.0872 3000.1545 3015.0136 3027.7640 3029.3869 3030.0972 3034.0264 3038.2481 3051.0213 3071.1965 3084.1211 3086.1841 3091.7969 3099.9232 3101.1353 3129.5252 3134.7984 6.9489 7.4132 7.5263 10.1648 9.9454 7.0091 8.5497 5.5341 5.1347 6.9529 4.9724 2.6334 3.5951 2.9894 3.6257 3.9687 6.7714 5.1712 9.2254 3.2368 3.8882 7.7779 6.5625 10.5186 5.7600 5.5195 9.1205 5.8424 6.5222 6.4987 4.7635 17.3248 4.7963 3.5250 3.4057 3.5217 3.7460 3.1739 3.4894 3.6231 10.4121 5.1992 7.1780 8.1554 5.5384 5.9142 4.3713 6.7701 5.9364 5.2799 10.0045 1.3879 1.5007 1.8607 3.4884 1.8546 2.3440 1.7352 4.4405 3.3578 4.0223 2.1835 2.2266 5.5451 4.0421 2.6878 4.4692 4.5925 2.4359 3.0987 1.1950 1.2295 1.1874 7.4949 1.3359 9.4739 1.3349 1.1113 1.1156 2.2179 2.9790 1.3340 1.1697 1.2011 1.9816 1.6196 2.3451 1.5231 1.3863 1.5455 1.0751 1.0891 1.0742 1.0754 1.0875 1.0807 1.0902 1.0878 12.4754 12.3612 12.4235 12.3568 11.7221 11.7995 1.0631 1.0609 1.0614 1.0594 1.0623 1.0640 1.0631 1.0577 1.0948 1.1036 1.1014 1.1010 1.1000 1.1019 1.1028 1.1091 0.0008 0.0027 0.0039 0.0086 0.0105 0.0090 0.0184 0.0130 0.0128 0.0217 0.0186 0.0115 0.0192 0.0199 0.0268 0.0303 0.0565 0.0486 0.1346 0.0542 0.0863 0.2566 0.2936 0.5426 0.2986 0.3246 0.5443 0.3769 0.4840 0.6021 0.4469 1.9130 0.7724 0.5704 0.5754 0.6009 0.6616 0.5622 0.6341 0.6643 1.9848 1.1256 1.5861 1.8921 1.3206 1.4143 1.0696 1.8576 1.8173 1.6504 3.2474 0.4843 0.5898 0.7340 1.3923 0.8528 1.1847 0.9899 2.5597 1.9514 2.3745 1.3029 1.3308 3.3923 2.4840 1.6530 2.8028 2.8983 1.6015 2.1405 0.9273 0.9602 0.9321 6.0075 1.0754 7.6802 1.1229 0.9597 0.9640 1.9874 2.6859 1.2127 1.1351 1.1750 1.9553 1.6001 2.3300 1.5415 1.4253 1.6433 1.2950 1.3247 1.3070 1.3147 1.3332 1.3317 1.3563 1.3609 20.1723 20.0275 21.2294 21.1981 20.8366 21.0018 5.6380 5.6819 5.7329 5.7282 5.7468 5.7707 5.7818 5.8010 6.0840 6.1849 6.1809 6.2008 6.2279 6.2437 6.3635 6.4215 0.1396 0.3736 0.9699 0.1464 0.6665 2.6901 1.6800 1.2247 1.5553 3.4429 2.6986 0.1986 4.1366 0.6715 1.6543 1.3505 17.1717 2.4354 3.2268 2.8385 0.6969 16.1938 2.6979 0.5114 4.2499 1.3933 0.4097 12.2738 4.6203 11.6174 8.7689 1.0913 13.3267 0.3379 0.2480 0.3815 1.1984 3.8073 2.0771 5.4527 15.5226 1.6157 6.6107 2.8010 102.5536 7.2393 40.3281 48.0846 1.5446 6.8709 66.3628 32.2150 17.2914 15.8766 91.0798 69.7083 8.1521 2.4709 163.7757 124.0436 38.5309 1.6884 5.7449 21.0058 13.8557 3.0204 71.7724 8.2385 33.0922 12.5324 0.5215 5.3670 21.3234 300.7282 17.3904 185.7085 46.4513 0.1535 1.9483 38.7927 61.8493 25.5852 13.3334 15.4866 28.2654 18.3326 43.1516 15.7284 8.2632 86.4475 13.4335 28.2503 1.1653 2.7140 10.2313 38.1560 28.1153 35.4424 1139.0996 187.1730 32.2155 84.3858 1.7167 175.7942 13.5207 4.3036 7.2947 11.4870 5.9107 8.2329 1.5561 15.5632 3.6049 0.0524 20.8558 2.1496 18.9490 5.2534 1.1397 8.0754 16 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 -0.11 0.04 -0.07 0.00 -0.09 0.03 -0.02 0.00 0.01 0.08 -0.08 0.02 0.15 -0.05 0.02 -0.06 -0.04 0.00 -0.18 0.06 0.00 0.12 0.03 -0.02 -0.01 0.26 -0.03 0.05 -0.07 0.02 0.03 0.00 0.00 -0.02 -0.05 0.01 0.16 -0.04 0.01 0.09 -0.01 0.00 -0.21 0.03 0.00 -0.13 -0.07 0.02 0.11 -0.05 0.02 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