Gaussian 09 GINC-KIMIK2031 CBGUSER 000171543 EM64L-G09RevD.01 24-Sep-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 363.11019999999974 0 1 AuxInfo=1/0/N:12,13,25,9,10,23,22,18,20,8,24,11,15,21,16,17,19,14,1,2,7,6,5,4,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:47ClClOOONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s6;s6;s6;s3s8;s9;s10;s7;s14;s4s14;s1s15;s15;s2s17;s18;s5s19s20;s16;s22;s4s23;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14376.inp" -scrdir="/scratch/" chk=000171543.chk nprocshared=4 mem=7500MB #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 000171543 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 22 22 23 23 24 25 25 25 17 19 7 11 16 24 21 25 8 9 10 14 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 15 16 17 18 22 19 20 40 21 21 41 23 42 24 43 44 45 46 47 1.7372 1.7351 1.4011 1.4215 1.3362 1.3589 1.3637 1.4256 1.4626 1.4624 1.4624 1.3023 1.5204 1.0985 1.0955 1.5193 1.093 1.0972 1.5192 1.0948 1.0974 1.0971 1.0932 1.096 1.0955 1.0944 1.0944 1.0954 1.0962 1.4841 1.4729 1.3815 1.3834 1.343 1.3949 1.3947 1.0863 1.395 1.395 1.0867 1.4153 1.0802 1.3755 1.0804 1.0802 1.0944 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 7 16 21 8 8 9 3 6 6 6 11 11 26 6 6 6 12 12 28 6 6 6 13 13 30 3 3 3 8 8 32 9 9 9 34 34 35 10 10 10 37 37 38 7 7 15 14 14 17 4 4 14 1 1 15 15 15 20 2 2 17 18 18 21 5 5 19 16 16 23 22 22 24 4 4 23 5 5 5 45 45 46 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 24 25 9 10 10 14 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 18 18 14 22 22 15 19 19 20 40 40 17 21 21 21 41 41 19 20 20 23 42 42 24 43 43 23 44 44 45 46 47 46 47 47 108.0104 104.7308 116.9758 110.4557 110.4526 110.4581 112.1637 110.6747 111.9212 111.9457 109.8291 105.8534 106.3575 111.1805 111.3799 112.1389 104.1208 109.9209 107.7522 111.1823 110.6068 111.9687 105.6601 109.5803 107.59 108.7385 109.3913 105.9917 110.7568 112.5454 109.2717 109.5876 111.7984 112.4808 107.2784 106.4437 108.9835 112.552 111.8834 109.4523 109.12 106.3459 107.2019 122.9661 118.5402 118.4928 121.4796 116.706 121.8143 115.9977 114.0469 129.9554 119.9532 120.9337 119.113 119.0761 121.4749 119.4489 121.4515 118.5516 119.9969 119.9993 119.5454 120.4552 121.5997 118.4 120.0003 104.5344 127.9364 127.5292 106.1177 127.6045 126.2777 110.5702 115.6306 133.7992 111.3003 108.2365 110.1733 108.6065 109.8733 108.5803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 11 7 7 7 24 24 16 16 25 25 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 16 16 7 7 15 15 14 14 18 18 14 14 17 17 4 4 14 14 1 1 15 15 15 15 40 40 2 2 17 17 18 18 41 41 16 16 42 42 22 22 43 43 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 7 11 11 11 16 16 24 24 21 21 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 14 8 32 33 14 22 23 44 19 20 45 46 47 11 26 27 11 26 27 12 28 29 12 28 29 13 30 31 13 30 31 15 16 3 32 33 3 32 33 3 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 4 22 4 22 1 19 1 19 20 40 20 40 23 42 23 42 2 21 2 21 21 41 21 41 5 20 5 20 5 19 5 19 24 43 24 43 4 44 4 44 179.9978 -179.9959 -58.9216 58.7795 179.9899 -0.0008 0.0029 -179.9952 89.9943 -90.0423 -54.9994 -174.2765 67.1384 59.2705 -63.596 177.0999 -178.2327 58.9008 -60.4033 -177.5023 -61.865 58.9838 60.0041 175.6414 -63.5098 57.5063 174.5705 -65.4414 -179.9983 -62.9341 57.054 179.9942 -0.3603 179.2587 59.0263 -63.6236 -56.6679 -176.9002 60.4499 57.7646 -62.4677 174.8824 167.0588 48.2524 -74.7493 47.0177 -71.7887 165.2096 -68.1697 173.0239 50.0221 -75.753 47.5461 166.2221 164.2044 -72.4965 46.1796 48.5571 171.8562 -69.4678 89.56 -90.3523 -90.0856 90.0021 -89.6448 90.3441 90.0168 -89.9943 0.0799 -179.9212 179.9877 -0.0134 179.9332 0.0132 0.0212 -179.8987 -0.0015 179.9753 -179.9906 -0.0138 -0.058 179.9981 179.9431 -0.0008 -0.015 -179.9219 179.9067 -0.0002 0.0239 -179.9389 179.9694 0.0066 -179.9626 0.0013 -0.0566 179.9074 0.0032 179.9924 -179.9737 0.0155 -0.0039 179.9938 -179.9933 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 282 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 15764 LenP2D= 47021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.41D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00282 0.00327 0.00437 0.00532 0.00627 0.00887 0.00923 0.01293 0.01378 0.01549 0.01645 0.01848 0.01932 0.02072 0.02147 0.02155 0.02169 0.02187 0.02207 0.02238 0.02297 0.02342 0.02376 0.02421 0.02637 0.02859 0.03258 0.04280 0.04334 0.04503 0.04548 0.05121 0.05528 0.05573 0.05586 0.05611 0.05707 0.05718 0.05733 0.05756 0.05791 0.09003 0.09576 0.09660 0.10171 0.10783 0.10994 0.11972 0.12917 0.13017 0.13238 0.15043 0.15482 0.15846 0.15942 0.15971 0.15988 0.16002 0.16012 0.16022 0.16036 0.16088 0.16135 0.16168 0.16197 0.18554 0.19285 0.21003 0.21237 0.22242 0.22354 0.22694 0.22750 0.23223 0.24061 0.24335 0.24668 0.24815 0.25036 0.25049 0.25526 0.27021 0.27790 0.29289 0.29928 0.30307 0.30697 0.31160 0.31804 0.32044 0.33765 0.33944 0.33957 0.34002 0.34112 0.34135 0.34164 0.34173 0.34204 0.34259 0.34299 0.34328 0.34342 0.34417 0.34433 0.34543 0.34565 0.34739 0.35180 0.35233 0.35494 0.35928 0.35977 0.35998 0.36352 0.37435 0.38928 0.39785 0.40457 0.41733 0.42757 0.43215 0.44626 0.45720 0.46767 0.47862 0.48813 0.49438 0.50104 0.51852 0.52505 0.53948 0.55241 0.70223 RFO step: Lambda=-8.36509856D-08. 1 2 0.00097831 0.00000055 0.00000033 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.42571 3.42231 2.73133 2.80833 2.67703 2.64514 2.65194 2.79789 2.80613 2.81265 2.80939 2.51375 2.90151 2.10810 2.08566 2.91131 2.09042 2.11644 2.91111 2.08838 2.11653 2.08610 2.09024 2.09039 2.08600 2.08837 2.08872 2.08589 2.09035 2.83931 2.75549 2.68366 2.67908 2.64361 2.67015 2.65817 2.06648 2.68773 2.66982 2.06666 2.71894 2.05575 2.62232 2.05588 2.05328 2.08717 2.07836 2.09147 1.88431 1.86151 2.03078 1.96301 1.98027 1.97737 1.97455 1.91680 1.96342 1.91394 1.91026 1.89517 1.86246 1.97444 1.87898 1.94184 1.89259 1.91704 1.85393 1.97041 1.87760 1.94516 1.89272 1.91608 1.85722 1.85158 1.91371 1.90321 1.93790 1.95416 1.90237 1.92696 1.92089 1.95585 1.89892 1.87643 1.88310 1.95425 1.92108 1.92761 1.88349 1.87700 1.89874 1.96697 2.27290 2.04031 2.14870 2.07572 2.05838 2.11672 1.89752 2.26894 2.08710 2.08297 2.11186 2.11965 2.06103 2.10250 2.10708 2.07628 2.09871 2.10110 2.12280 2.05927 2.14090 2.06363 2.07578 1.87793 2.19068 2.21458 1.86110 2.21764 2.20445 1.92669 2.01520 2.34129 1.94423 1.83368 1.92181 1.91755 1.92315 1.92167 3.12657 3.11087 -1.07839 1.00326 -3.13720 0.00439 -0.00618 3.13747 1.29195 -1.93207 -1.04871 -3.12408 1.09038 1.50117 -0.63107 -2.70076 -2.50882 1.64212 -0.42757 -2.68564 -0.59486 1.42979 1.32288 -2.86953 -0.84488 1.28879 -2.90683 -0.87722 -2.72842 -0.64085 1.38876 3.06649 0.01218 -3.05918 1.14591 -0.98484 -0.89564 -2.97372 1.17870 1.13128 -0.94680 -3.07756 3.09972 1.00313 -1.09232 1.01676 -1.07983 3.10791 -1.00223 -3.09882 1.08892 -1.08056 1.01446 3.11136 3.12380 -1.06436 1.03254 1.10133 -3.08683 -0.98993 2.07701 -1.03414 -1.13929 2.03275 -0.33398 2.80761 2.89792 -0.24367 -0.05958 3.13611 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-0.00002 -0.00012 0.00005 -0.00005 0.00022 0.00038 0.00001 0.00017 0.00003 -0.00011 0.00012 -0.00001 -0.00020 -0.00018 -0.00013 -0.00011 0.00002 0.00006 0.00000 0.00004 -0.00008 -0.00007 0.00005 0.00016 0.00005 -0.00013 -0.00009 0.00017 0.00019 0.00004 0.00010 0.00001 -0.00011 0.00007 -0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00006 0.00001 0.00010 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00003 0.00023 0.00010 -0.00018 -0.00007 0.00012 0.00005 0.00001 -0.00017 -0.00015 0.00023 0.00005 -0.00002 0.00001 0.00001 0.00003 0.00005 -0.00009 0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00004 -0.00003 -0.00012 -0.00002 0.00033 -0.00014 -0.00002 0.00004 -0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00003 -0.00010 -0.00002 0.00001 0.00005 0.00002 -0.00002 0.00008 -0.00006 0.00010 -0.00009 -0.00001 -0.00016 -0.00002 0.00018 0.00004 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00006 0.00000 0.00000 0.00007 -0.00007 0.00007 -0.00008 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00014 -0.00015 -0.00002 -0.00012 -0.00008 0.00010 0.00004 0.00007 -0.00100 0.00024 0.00055 0.00044 -0.00019 -0.00026 0.00013 0.00007 -0.00099 -0.00113 -0.00035 -0.00039 -0.00037 -0.00016 0.00000 0.00005 -0.00034 -0.00018 -0.00014 0.00006 0.00010 0.00000 0.00030 0.00033 0.00024 0.00064 0.00066 0.00059 0.00054 0.00057 0.00050 0.00019 0.00015 0.00128 0.00126 0.00116 0.00121 0.00120 0.00110 0.00132 0.00130 0.00120 0.00018 0.00015 0.00024 0.00016 0.00012 0.00021 0.00022 0.00019 0.00028 -0.00087 -0.00090 -0.00095 -0.00090 -0.00093 -0.00097 -0.00086 -0.00090 -0.00094 0.00045 0.00036 0.00048 0.00040 -0.00132 -0.00125 -0.00136 -0.00128 0.00001 0.00007 0.00009 0.00015 0.00009 0.00009 0.00001 0.00001 0.00029 0.00019 0.00022 0.00012 -0.00037 -0.00019 -0.00043 -0.00024 -0.00007 -0.00016 -0.00007 -0.00017 0.00022 0.00036 0.00003 0.00017 0.00011 -0.00002 0.00020 0.00007 -0.00020 -0.00001 -0.00011 0.00008 0.00004 0.00012 -0.00015 -0.00007 3.42563 3.42224 2.73138 2.80849 2.67708 2.64501 2.65186 2.79805 2.80631 2.81269 2.80949 2.51376 2.90140 2.10817 2.08563 2.91130 2.09042 2.11649 2.91112 2.08836 2.11657 2.08610 2.09023 2.09039 2.08601 2.08837 2.08871 2.08591 2.09034 2.83932 2.75545 2.68366 2.67914 2.64361 2.67026 2.65811 2.06648 2.68774 2.66985 2.06667 2.71898 2.05575 2.62234 2.05588 2.05328 2.08715 2.07835 2.09146 1.88425 1.86154 2.03101 1.96311 1.98008 1.97730 1.97468 1.91685 1.96343 1.91377 1.91011 1.89540 1.86251 1.97442 1.87899 1.94185 1.89262 1.91709 1.85384 1.97045 1.87760 1.94512 1.89272 1.91611 1.85718 1.85154 1.91359 1.90320 1.93823 1.95402 1.90234 1.92701 1.92088 1.95579 1.89893 1.87648 1.88306 1.95428 1.92098 1.92760 1.88350 1.87706 1.89877 1.96694 2.27298 2.04025 2.14880 2.07564 2.05837 2.11656 1.89750 2.26912 2.08714 2.08294 2.11185 2.11968 2.06101 2.10249 2.10701 2.07634 2.09871 2.10111 2.12286 2.05920 2.14097 2.06356 2.07577 1.87791 2.19072 2.21456 1.86110 2.21761 2.20447 1.92670 2.01534 2.34114 1.94422 1.83356 1.92173 1.91765 1.92319 1.92174 3.12557 3.11111 -1.07785 1.00370 -3.13739 0.00414 -0.00605 3.13754 1.29096 -1.93321 -1.04906 -3.12447 1.09002 1.50101 -0.63108 -2.70072 -2.50916 1.64194 -0.42771 -2.68557 -0.59476 1.42979 1.32318 -2.86920 -0.84464 1.28943 -2.90617 -0.87662 -2.72788 -0.64028 1.38926 3.06668 0.01234 -3.05790 1.14718 -0.98369 -0.89442 -2.97252 1.17980 1.13260 -0.94550 -3.07636 3.09990 1.00328 -1.09208 1.01692 -1.07970 3.10812 -1.00201 -3.09863 1.08920 -1.08143 1.01356 3.11042 3.12290 -1.06529 1.03156 1.10046 -3.08773 -0.99087 2.07746 -1.03378 -1.13880 2.03315 -0.33531 2.80637 2.89656 -0.24496 -0.05957 3.13617 3.05195 -0.03549 -3.13338 0.00319 0.03700 -3.10962 -0.00082 -3.14151 3.14070 0.00001 0.00637 -3.08369 3.09395 0.00388 -0.00656 3.14147 3.14018 0.00502 -0.00536 -3.06382 3.08561 0.02714 -3.08804 -0.02586 0.04734 3.10952 -0.00284 3.14017 3.13783 -0.00234 0.00554 -3.13857 -3.13745 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.004950 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 20 22 22 23 23 24 25 25 25 17 19 7 11 16 24 21 25 8 9 10 14 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 15 16 17 18 22 19 20 40 21 21 41 23 42 24 43 44 45 46 47 1.8128 1.811 1.4454 1.4861 1.4166 1.3997 1.4033 1.4806 1.4849 1.4884 1.4867 1.3302 1.5354 1.1156 1.1037 1.5406 1.1062 1.12 1.5405 1.1051 1.12 1.1039 1.1061 1.1062 1.1039 1.1051 1.1053 1.1038 1.1062 1.5025 1.4581 1.4201 1.4177 1.3989 1.413 1.4066 1.0935 1.4223 1.4128 1.0936 1.4388 1.0879 1.3877 1.0879 1.0865 1.1045 1.0998 1.1068 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 7 16 21 8 8 9 3 6 6 6 11 11 26 6 6 6 12 12 28 6 6 6 13 13 30 3 3 3 8 8 32 9 9 9 34 34 35 10 10 10 37 37 38 7 7 15 14 14 17 4 4 14 1 1 15 15 15 20 2 2 17 18 18 21 5 5 19 16 16 23 22 22 24 4 4 23 5 5 5 45 45 46 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 24 25 9 10 10 14 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 18 18 14 22 22 15 19 19 20 40 40 17 21 21 21 41 41 19 20 20 23 42 42 24 43 43 23 44 44 45 46 47 46 47 47 107.9631 106.6568 116.3551 112.4722 113.4608 113.2949 113.1335 109.8247 112.4957 109.6608 109.4501 108.5854 106.7112 113.1269 107.6574 111.259 108.4375 109.8386 106.2223 112.8963 107.5785 111.4493 108.4448 109.7831 106.411 106.0876 109.6474 109.0461 111.0332 111.9654 108.9976 110.4069 110.059 112.0618 108.8002 107.5113 107.8935 111.9702 110.0697 110.444 107.9161 107.5443 108.79 112.699 130.2276 116.901 123.1112 118.9302 117.9366 121.2791 108.7201 130.0008 119.5818 119.3456 121.0009 121.447 118.0882 120.4641 120.7266 118.9623 120.247 120.3843 121.6272 117.9874 122.6643 118.2375 118.9332 107.5975 125.5165 126.886 106.6331 127.0611 126.3057 110.3914 115.4624 134.146 111.3962 105.0623 110.1116 109.8675 110.1886 110.1035 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 7 7 7 24 24 16 16 25 25 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 16 16 7 7 15 15 14 14 18 18 14 14 17 17 4 4 14 14 1 1 15 15 15 15 40 40 2 2 17 17 18 18 41 41 16 16 42 42 22 22 43 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 7 11 11 11 16 16 24 24 21 21 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 14 8 32 33 14 22 23 44 19 20 45 46 47 11 26 27 11 26 27 12 28 29 12 28 29 13 30 31 13 30 31 15 16 3 32 33 3 32 33 3 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 4 22 4 22 1 19 1 19 20 40 20 40 23 42 23 42 2 21 2 21 21 41 21 41 5 20 5 20 5 19 5 19 24 43 24 43 4 44 4 179.1392 178.2395 -61.7874 57.4824 -179.7481 0.2518 -0.3543 179.7639 74.0234 -110.6997 -60.0869 -178.9967 62.4743 86.0107 -36.1578 -154.7424 -143.7449 94.0865 -24.4981 -153.8756 -34.0829 81.9208 75.7955 -164.4119 -48.4082 73.8422 -166.5491 -50.2608 -156.3268 -36.718 79.5703 175.6967 0.6981 -175.2782 65.6561 -56.4274 -51.3162 -170.3819 67.5346 64.8179 -54.2479 -176.3314 177.6008 57.4752 -62.5853 58.2562 -61.8694 178.0701 -57.4234 -177.549 62.3905 -61.9117 58.1245 178.268 178.9803 -60.9835 59.16 63.1014 -176.8624 -56.7189 119.004 -59.2518 -65.2764 116.4678 -19.1358 160.8643 166.0385 -13.9614 -3.4134 179.6857 174.8587 -2.0422 -179.5345 0.1774 2.1192 -178.1689 -0.0636 -180.0064 179.9363 -0.0064 0.3866 -176.6717 177.2947 0.2364 -0.3717 180.0025 179.9232 0.2973 -0.3193 -175.5648 176.7905 1.545 -176.9381 -1.4809 2.7011 178.1583 -0.1509 179.9191 179.7908 -0.1392 0.315 -179.8338 -179.7544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.11019999999974 AuxInfo=1/0/N:12,13,25,9,10,23,22,18,20,8,24,11,15,21,16,17,19,14,1,2,7,6,5,4,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:47ClClOOONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s6;s6;s6;s3s8;s9;s10;s7;s14;s4s14;s1s15;s15;s2s17;s18;s5s19s20;s16;s22;s4s23;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193240 0.000000 4.465390 7.171940 0.000000 3.330892 5.993606 3.100175 0.000000 5.137796 2.961112 7.738613 6.978273 0.000000 7.571772 10.368590 3.685910 6.433185 11.056418 0.000000 3.578408 5.959769 1.401121 3.149781 6.411829 4.736994 0.000000 6.507610 9.368010 2.391853 5.029876 10.039539 1.462600 3.629868 0.000000 8.147459 10.680067 4.163729 7.176294 11.029568 1.462388 4.983354 2.402663 0.000000 8.719422 11.635909 4.794094 7.244009 12.383504 1.462403 5.994385 2.402630 2.402536 0.000000 5.359276 8.036127 1.421516 4.438252 8.631546 2.453787 2.283744 1.520406 2.865567 3.754931 0.000000 9.353398 11.822516 5.608820 8.612003 12.210597 2.460150 6.343566 3.758557 1.519295 2.882062 4.244462 0.000000 8.545712 11.623330 5.033109 6.947667 12.668678 2.460148 6.304037 2.856867 3.758853 1.519245 4.247702 4.278267 0.000000 3.033345 5.234785 2.244101 2.383328 5.610516 5.878073 1.302335 4.634880 6.184064 7.036476 3.461385 7.589022 7.211153 0.000000 2.706108 4.007018 3.664268 3.286107 4.127857 7.186013 2.449883 6.029067 7.370695 8.418301 4.733448 8.707471 8.628610 1.484069 0.000000 3.647966 6.000478 2.534646 1.336201 6.445145 6.132916 2.387147 4.726541 6.625685 7.062144 3.953667 8.105280 7.045618 1.472904 2.541152 0.000000 1.737173 2.735334 4.524427 3.666362 3.673373 7.926371 3.324851 6.820842 8.232040 9.167166 5.514974 9.497266 9.237027 2.500488 1.381544 3.394970 0.000000 4.006940 4.524578 4.448666 4.329844 3.648109 7.856431 3.264768 6.741036 7.817725 9.101702 5.444285 9.143846 9.479418 2.441617 1.383374 3.330207 2.416076 0.000000 2.730342 1.735107 5.851297 4.927703 2.408165 9.206400 4.580931 8.146841 9.413757 10.487217 6.788871 10.633100 10.603698 3.769631 2.393663 4.631002 1.394899 2.789815 0.000000 4.526877 4.000175 5.792811 5.439306 2.369649 9.146178 4.537437 8.080045 9.053617 10.429950 6.731498 10.318610 10.815404 3.730731 2.394649 4.583576 2.789848 1.394742 2.416162 0.000000 4.023974 2.696338 6.386005 5.688068 1.363714 9.755572 5.074645 8.703631 9.783677 11.061466 7.316989 11.009162 11.325387 4.247718 2.764490 5.117397 2.416064 2.415949 1.394974 1.394965 0.000000 4.934853 7.027886 3.212790 2.247538 7.076207 6.523449 3.336169 5.093155 6.925870 7.302048 4.568337 8.442825 7.346447 2.552172 3.467346 1.342965 4.484734 3.823934 5.573471 5.056797 5.813131 0.000000 5.428797 7.654169 4.044710 2.247638 7.993928 7.071355 4.408486 5.613274 7.686536 7.640435 5.372174 9.190612 7.429829 3.638187 4.533878 2.181915 5.300842 5.041460 6.389345 6.175648 6.770764 1.415335 0.000000 4.580313 7.057022 3.949951 1.358863 7.900843 6.993269 4.275337 5.550973 7.794257 7.587800 5.266818 9.254837 7.179506 3.517947 4.402453 2.134323 4.855157 5.240727 6.013170 6.328404 6.663038 2.230696 1.375479 0.000000 5.843873 3.520446 8.601568 7.400885 1.425569 12.075516 7.355119 10.963813 12.114764 13.346355 9.625701 13.362083 13.553289 6.385308 4.940898 6.961112 4.476568 4.446376 3.246577 3.204932 2.378167 7.450409 8.205428 8.144121 0.000000 7.000545 9.792122 2.621489 5.084184 10.230637 2.131989 3.923217 1.098451 2.712255 2.674975 2.156681 4.129175 3.221928 4.765812 6.194721 4.646821 7.140067 6.756904 8.454317 8.133184 8.891566 4.716907 5.211035 5.395585 11.080560 0.000000 6.226877 9.257172 2.567309 4.610060 10.200758 2.130031 3.860631 1.095525 3.371964 2.685811 2.102817 4.582648 2.506244 4.707965 6.133126 4.600464 6.781100 7.010362 8.153646 8.345185 8.849401 5.050092 5.327327 5.055282 11.056546 1.756299 0.000000 7.541443 9.889074 3.833120 6.924512 10.156507 2.120957 4.374112 2.687875 1.092952 3.364558 2.519676 2.076782 4.574557 5.623911 6.675982 6.282579 7.515819 7.073331 8.624725 8.241942 8.950289 6.694066 7.604427 7.692573 11.295244 3.114736 3.684248 0.000000 8.571742 11.058310 4.321069 7.270844 11.184293 2.133496 5.200195 2.678327 1.097209 2.714010 3.246733 2.155941 4.118446 6.294856 7.507128 6.606555 8.505246 7.815535 9.679473 9.079316 9.936811 6.694137 7.460239 7.754660 12.210710 2.523111 3.706034 1.769092 0.000000 9.518454 12.391723 5.724441 8.255173 13.165195 2.112900 6.838509 3.359820 2.685893 1.094848 4.559660 2.536692 2.098754 7.948574 9.284065 8.073151 9.994613 9.957335 11.287372 11.254298 11.865464 8.355703 8.726437 8.647934 14.184567 3.705416 3.666935 3.666557 3.121353 0.000000 9.212854 12.093409 5.023128 7.425078 12.643535 2.131555 6.278234 2.727246 2.660843 1.097361 4.133832 3.237159 2.151681 7.240327 8.650483 7.143235 9.522350 9.218337 10.839947 10.573774 11.316799 7.180075 7.496558 7.625791 13.556438 2.537224 3.126182 3.692513 2.507154 1.768913 0.000000 5.007943 7.701789 2.063953 4.709329 8.577185 2.713595 2.519258 2.167382 3.238975 4.063268 1.097091 4.372289 4.415857 3.736012 4.849135 4.415596 5.385393 5.708302 6.630371 6.895179 7.296093 5.260638 6.018576 5.692200 9.636753 3.073104 2.457839 2.776325 3.900816 4.717431 4.679239 0.000000 5.847099 8.226016 2.017920 5.095754 8.481623 2.774157 2.464977 2.186601 2.589804 4.132929 1.093186 3.955154 4.932538 3.677164 4.791648 4.360746 5.709460 5.250578 6.873206 6.496980 7.214419 4.846731 5.845504 5.933068 9.535811 2.530644 3.043330 1.961514 2.834815 4.832893 4.379606 1.786150 0.000000 9.770387 12.030744 6.109722 9.188179 12.208179 3.391623 6.674877 4.537343 2.150837 3.928063 4.775910 1.096047 5.356260 7.921884 8.926652 8.557227 9.756019 9.224723 10.804538 10.327291 11.066868 8.869554 9.737161 9.882098 13.400559 4.826452 5.457061 2.309637 2.539380 3.599145 4.148395 4.919716 4.253953 0.000000 9.220904 11.703404 5.843031 8.766523 12.309339 2.659203 6.511578 4.033417 2.178178 3.126678 4.428149 1.095490 4.279535 7.790229 8.867303 8.377245 9.516401 9.418953 10.642825 10.555752 11.122134 8.865131 9.580861 9.492770 13.496501 4.640976 4.694216 2.508446 3.077568 2.623075 3.779261 4.284871 4.290544 1.764843 0.000000 10.199103 12.767592 6.280782 9.198934 13.159200 2.870259 7.155464 4.202607 2.185753 2.722437 4.977740 1.094398 4.131944 8.358111 9.551758 8.731301 10.379551 9.986414 11.555549 11.203693 11.934219 8.960869 9.606743 9.716600 14.273596 4.412767 4.944955 3.012986 2.467753 2.140070 2.878457 5.200744 4.770665 1.754458 1.782639 0.000000 8.128584 11.242784 4.612507 6.194981 12.267812 2.879359 5.957784 2.710113 4.195734 2.186612 4.120590 4.999174 1.094436 6.713505 8.168431 6.353341 8.804418 9.026047 10.191680 10.383625 10.909719 6.561229 6.511976 6.281763 13.063800 2.859590 2.125249 4.939254 4.384635 3.029295 2.455256 4.440116 4.896076 6.030914 5.121223 4.906988 0.000000 8.096855 11.178816 5.038340 6.862134 12.430399 2.655761 6.191295 3.076926 4.043394 2.179109 4.215965 4.483909 1.095390 7.125664 8.477464 7.073221 8.938867 9.433012 10.288195 10.720243 11.106666 7.563272 7.662734 7.232914 13.347306 3.740918 2.567081 4.688379 4.637685 2.538094 3.074261 4.110290 5.000775 5.563393 4.226391 4.513942 1.784102 0.000000 9.577239 12.679420 6.103331 7.897279 13.755984 3.389203 7.391624 3.910196 4.538042 2.149169 5.330077 4.808616 1.096181 8.275933 9.703996 8.041636 10.308418 10.549053 11.680061 11.892871 12.410204 8.272785 8.259827 8.024646 14.625464 4.148364 3.571496 5.448004 4.821968 2.328611 2.541540 5.496933 5.970893 5.885633 4.799551 4.434219 1.753476 1.764003 0.000000 4.865342 5.610735 4.296571 4.570528 4.515899 7.556092 3.302765 6.451561 7.397764 8.754399 5.247768 8.744679 9.244268 2.647805 2.159422 3.366811 3.404167 1.086322 3.876100 2.148308 3.396668 3.535012 4.869654 5.328174 5.245659 6.318993 6.836688 6.696902 7.259397 9.618778 8.756520 5.697473 4.918815 8.779774 9.137378 9.534701 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AuxInfo=1/0/N:12,13,25,9,10,23,22,18,20,8,24,11,15,21,16,17,19,14,1,2,7,6,5,4,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:47ClClOOONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s6;s6;s6;s3s8;s9;s10;s7;s14;s4s14;s1s15;s15;s2s17;s18;s5s19s20;s16;s22;s4s23;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226818 0.000000 4.963363 7.487183 0.000000 4.187086 7.058557 2.698517 0.000000 5.266693 3.083121 7.789990 7.969121 0.000000 8.407972 10.860930 3.738013 5.982309 10.921085 0.000000 4.040765 6.203482 1.445360 3.081115 6.365262 4.837119 0.000000 7.176605 9.773088 2.414661 4.500586 9.999400 1.484939 3.698471 0.000000 9.273027 11.518233 4.423975 6.708157 11.199256 1.488391 5.405305 2.471833 0.000000 9.302615 11.934843 4.843990 6.755300 12.227600 1.486664 6.045407 2.484553 2.485074 0.000000 6.071518 8.429984 1.486102 4.122240 8.538209 2.471646 2.371168 1.535414 3.214036 3.724290 0.000000 10.283799 12.317898 5.643467 8.097682 11.819755 2.527845 6.426490 3.802962 1.540599 3.179991 4.281959 0.000000 8.994449 11.683619 5.145658 6.918584 12.291425 2.522965 6.239776 3.156096 3.819669 1.540492 4.104619 4.320594 0.000000 3.153015 5.375687 2.317170 2.505593 5.763387 6.003199 1.330222 4.730610 6.566681 7.139745 3.583275 7.673858 7.299617 0.000000 2.800866 4.136961 3.674520 3.829712 4.262562 7.190218 2.359983 6.037520 7.662192 8.401405 4.724738 8.615080 8.518160 1.502500 0.000000 3.340210 5.870027 2.848004 1.416624 6.581069 6.527334 2.530024 5.105980 7.128248 7.510399 4.320601 8.406196 7.693851 1.458142 2.523131 0.000000 1.812806 2.809127 4.745631 4.486813 3.758419 8.261056 3.482744 7.098231 8.872443 9.379425 5.797238 9.798389 9.305721 2.570110 1.420132 3.231700 0.000000 4.106491 4.621921 4.297576 4.874488 3.710995 7.492157 2.964346 6.489779 7.711886 8.833249 5.116291 8.530883 9.116401 2.515602 1.417708 3.574923 2.431694 0.000000 2.791668 1.811007 6.024224 5.854408 2.479270 9.431940 4.673128 8.346977 9.960526 10.604612 6.971042 10.779297 10.531706 3.861619 2.465831 4.544724 1.412983 2.812726 0.000000 4.628389 4.104018 5.672502 6.153507 2.416923 8.759440 4.295960 7.829606 8.933878 10.118443 6.409796 9.633181 10.360104 3.822364 2.463602 4.792223 2.817785 1.406642 2.441964 0.000000 4.121942 2.792344 6.427379 6.579292 1.403348 9.670170 5.015764 8.683316 10.001803 10.955848 7.250428 10.718836 11.031649 4.362572 2.860896 5.198028 2.458467 2.446432 1.422283 1.412809 0.000000 3.577806 5.723686 4.213540 2.288215 6.493031 7.849675 3.818633 6.413906 8.374193 8.815199 5.686799 9.679091 9.027775 2.589522 3.062889 1.398937 3.455992 3.989254 4.549562 4.965219 5.206394 0.000000 4.510240 6.880629 4.804958 2.288779 7.876417 8.176702 4.794024 6.698187 8.751903 8.965440 6.277061 10.162410 9.178466 3.724523 4.447630 2.290026 4.773215 5.397535 5.883899 6.399106 6.615580 1.438801 0.000000 4.786880 7.566319 4.056208 1.399747 8.627370 7.130101 4.421339 5.649217 7.809059 7.785269 5.452974 9.259812 7.969020 3.650186 4.757231 2.258954 5.233107 5.785850 6.513547 6.962910 7.286582 2.266891 1.387673 0.000000 5.859441 3.370400 8.777433 8.571590 1.480579 12.087510 7.400688 11.074575 12.357336 13.384495 9.668331 13.063486 13.472080 6.606771 5.135967 7.171298 4.513092 4.680952 3.212212 3.453183 2.450771 6.795479 8.081481 9.020215 0.000000 7.458590 10.059639 2.577622 4.265625 10.173120 2.171899 3.928511 1.115560 2.611256 3.064425 2.177769 4.124252 3.997442 4.783955 6.145857 4.943577 7.297391 6.534960 8.558052 7.910553 8.839594 6.132684 6.299445 5.261723 11.156737 0.000000 6.974625 9.783624 2.673468 4.277782 10.343746 2.127434 4.006132 1.103681 3.382164 2.520691 2.157733 4.639695 2.745491 4.894643 6.270960 5.094040 7.176992 6.935601 8.492254 8.283999 8.998494 6.389967 6.524035 5.352858 11.382522 1.780634 0.000000 8.720582 10.811369 3.900530 6.230345 10.311698 2.106613 4.730790 2.513459 1.106203 3.400796 2.828296 2.162201 4.619176 5.859571 6.873514 6.481475 8.150587 6.800848 9.185605 8.003113 9.133102 7.680417 8.162978 7.349841 11.442960 2.468600 3.588429 0.000000 9.921765 12.276395 4.975390 6.960560 11.975877 2.162978 6.088052 2.937946 1.119973 2.687761 3.970325 2.190640 4.199925 7.141605 8.321922 7.515615 9.562653 8.392953 10.695638 9.655202 10.749914 8.684389 8.909124 7.919057 13.068120 2.717042 3.724178 1.780518 0.000000 10.283229 12.811707 5.767346 7.794421 12.952115 2.103292 6.901407 3.401873 2.544256 1.105121 4.535301 2.730467 2.161406 8.053862 9.258359 8.497068 10.273980 9.580945 11.451592 10.827376 11.720372 9.804341 9.989760 8.830827 14.150059 3.897103 3.599174 3.617817 2.663598 0.000000 9.550970 12.322356 5.042222 6.591811 12.690879 2.163884 6.377214 2.704420 2.934961 1.120021 4.172185 3.878117 2.189865 7.343743 8.703162 7.503299 9.697282 9.192700 10.981556 10.532116 11.375396 8.728322 8.707622 7.466175 13.770716 2.931703 2.576868 3.785608 2.725419 1.781892 0.000000 5.877111 8.190468 2.128456 4.614090 8.477569 2.785097 2.631287 2.189248 3.762066 3.850527 1.103916 4.562767 3.844103 3.869484 4.855953 4.750444 5.739975 5.338178 6.869296 6.532694 7.233104 6.145269 6.797884 5.983778 9.681699 3.099927 2.471899 3.557453 4.642569 4.637367 4.486334 0.000000 6.550399 8.584750 2.122453 4.774925 8.292563 2.726694 2.587472 2.202608 2.958321 4.169940 1.106108 3.856189 4.773093 3.842699 4.773718 4.743949 5.972799 4.848975 7.013316 6.077280 7.072779 6.038670 6.762289 6.085457 9.460686 2.592175 3.095599 2.278063 3.804666 4.782839 4.687600 1.799189 0.000000 10.965541 12.865502 6.291223 8.702087 12.128864 3.476892 7.005697 4.608010 2.187588 4.154421 5.022573 1.106186 5.387328 8.212074 9.088106 8.942290 10.337784 8.854256 11.259379 9.905432 11.075927 10.150250 10.654586 9.821854 13.348675 4.729529 5.526826 2.492440 2.515558 3.647127 4.704173 5.420582 4.426413 0.000000 9.856987 11.724566 5.511316 8.114041 11.190929 2.773364 6.094255 3.961295 2.181406 3.594498 4.078545 1.103862 4.428846 7.394132 8.204186 8.285678 9.327045 8.082914 10.231501 9.103860 10.145577 9.591673 10.204206 9.365257 12.492304 4.485008 4.788960 2.509788 3.107179 3.267515 4.479070 4.151845 3.577250 1.796995 0.000000 10.974005 13.121380 6.359743 8.738413 12.768351 2.843347 7.236144 4.283169 2.207647 2.949881 4.973805 1.105119 4.004487 8.487944 9.488261 9.165320 10.620428 9.494841 11.640221 10.615253 11.653004 10.463057 10.864324 9.872691 14.027319 4.671943 4.932629 3.100683 2.571885 2.162099 3.658523 5.139397 4.727769 1.783424 1.785896 0.000000 8.099711 10.902793 4.550703 6.067939 11.714644 2.831528 5.650611 2.912074 4.280762 2.206551 3.756498 5.032037 1.105306 6.597922 7.850189 6.896638 8.551603 8.584237 9.819128 9.843630 10.425606 8.206869 8.311058 7.089237 12.842249 3.771707 2.176826 4.895158 4.674577 3.099267 2.574353 3.454389 4.622620 6.091588 5.080527 4.893681 0.000000 8.994200 11.494983 5.359140 7.373656 12.026244 2.772966 6.258768 3.569406 3.991770 2.181408 4.170764 4.178238 1.103808 7.403026 8.487415 7.985547 9.234548 9.017702 10.376766 10.179935 10.829425 9.360121 9.660049 8.528057 13.275845 4.550038 3.338194 4.740794 4.598166 2.503508 3.106478 3.682851 4.723674 5.279008 4.033291 3.866230 1.786259 0.000000 9.875377 12.635042 6.154264 7.728248 13.350270 3.473337 7.287610 4.133228 4.629970 2.187953 5.181986 5.023281 1.106168 8.299791 9.547045 8.602712 10.293899 10.189364 11.538110 11.440422 12.084858 9.903758 9.947332 8.681743 14.519136 4.856193 3.628168 5.527482 4.835077 2.498361 2.510695 4.932525 5.858887 6.046097 5.230064 4.502295 1.783936 1.796821 0.000000 4.957943 5.714897 3.960079 4.883631 4.590498 6.885812 2.808148 5.956682 6.935248 8.284603 4.644133 7.742657 8.732335 2.682370 2.159996 3.732519 3.416651 1.093535 3.906138 2.175823 3.439550 4.278890 5.589689 5.847494 5.549825 5.910981 6.543571 5.961914 7.578143 8.970851 8.629859 5.030960 4.202677 7.979131 7.354438 8.748490 8.296019 8.661468 9.815736 0.000000 5.720989 4.944856 6.355465 7.018476 2.604595 9.195160 5.031062 8.370831 9.209325 10.608199 6.960314 9.802803 10.948720 4.703144 3.461161 5.681908 3.911115 2.188164 3.423246 1.093631 2.154579 5.836064 7.248045 7.824716 3.578831 8.413312 8.932668 8.227199 9.927403 11.239878 11.049761 7.131096 6.471506 9.964664 9.260704 10.825672 10.516773 10.732789 12.044582 2.534583 0.000000 3.577140 5.101907 4.939695 3.337398 5.689412 8.627810 4.277137 7.236207 9.075078 9.678966 6.363990 10.311067 9.903590 2.977221 2.903521 2.215547 3.117428 3.636288 3.941148 4.362561 4.494785 1.087856 2.265510 3.321698 5.847774 6.976135 7.295405 8.302724 9.435295 10.638028 9.653581 6.784143 6.587461 10.728815 10.159162 11.152334 9.107702 10.162831 10.818215 4.075936 5.204767 0.000000 5.216339 7.341573 5.879689 3.337471 8.387052 9.187675 5.858816 7.710632 9.729828 9.937139 7.346010 11.161761 10.163073 4.748154 5.318963 3.344313 5.516016 6.201896 6.490798 7.081726 7.212852 2.267253 1.087922 2.212907 8.411299 7.252403 7.517005 9.137707 9.825058 10.960538 9.615879 7.882582 7.813998 11.623002 11.239261 11.860345 9.284966 10.683859 10.892709 6.427034 7.897319 2.747416 0.000000 5.644619 8.540773 4.548931 2.108932 9.699090 7.175558 5.170011 5.732719 7.904782 7.641390 5.814567 9.396361 7.807270 4.571065 5.771665 3.260879 6.242637 6.805829 7.547376 8.016758 8.352151 3.345551 2.281779 1.086547 10.097730 5.297601 5.301806 7.571223 7.899455 8.692535 7.189828 6.354536 6.536206 9.985616 9.597227 9.914044 6.917372 8.479735 8.407515 6.808393 8.870500 4.384005 2.790282 0.000000 5.370507 2.709974 8.840520 8.365033 2.145959 12.283839 7.499596 11.195751 12.666745 13.516127 9.826496 13.450023 13.518180 6.589293 5.167650 7.007082 4.300464 5.010894 3.012080 3.970932 2.762535 6.531130 7.734377 8.714372 1.104483 11.290407 11.400372 11.795514 13.361719 14.339295 13.863049 9.806340 9.741082 13.805593 12.897979 14.378259 12.815351 13.360166 14.533935 5.976114 4.343318 5.582340 7.997791 9.769792 0.000000 6.805572 4.059116 9.738871 9.643527 2.061078 12.947416 8.337713 11.993726 13.187157 14.259916 10.555342 13.812510 14.332748 7.616767 6.128190 8.242774 5.496613 5.593262 4.141934 4.278155 3.329999 7.894073 9.180468 10.115476 1.099820 12.108818 12.326970 12.267826 13.930928 14.991664 14.691801 10.524867 10.300837 14.071836 13.193608 14.781105 13.731833 14.080638 15.386378 6.417076 4.217722 6.946828 9.498618 11.192606 1.804198 0.000000 6.204573 4.135986 8.718285 8.421287 2.131650 12.055237 7.398694 11.013652 12.229151 13.383032 9.660620 12.984161 13.586920 6.555648 5.153135 7.014333 4.756622 4.563478 3.645747 3.396252 2.761220 6.526088 7.779061 8.788917 1.106761 10.987664 11.373503 11.268023 12.871798 14.143183 13.709217 9.799062 9.401953 13.202571 12.483696 13.981515 12.973704 13.453659 14.642156 5.306870 3.383494 5.522724 8.046431 9.870250 1.813430 1.808672 0.000000 0.2937679 0.0748771 0.0677773 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 15529 LenP2D= 46055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.01D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1952.28069525477 -1952.35085050144 -0.070155246669 -1952.61176545592 -0.260914954481 -1952.63617214810 -0.024406692182 -1952.70554530055 -0.069373152450 -1952.70837961013 -0.002834309582 -1952.70949933322 -0.001119723083 -1952.70960132892 -0.000101995704 -1952.70960971112 -0.000008382199 -1952.70974047001 -0.000130758889 -1952.70974483543 -0.000004365418 -1952.70974317287 0.000001662551 -1952.70974542250 -0.000002249621 -1952.70974544862 -0.000000026126 -1952.70974545226 -0.000000003640 -1952.70974545255 -0.000000000286 -1952.70974545257 -0.000000000019 -1952.70974545262 -0.000000000056 -1952.70974545 18 1.947338400338e+03 -9.534713973533e+03 3.165001682256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 983040000 MDV= 982842387 LenX= 982842387 LenY= 982745846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44621609e-01 8.86721931e-01 -1.54258380e+00 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012199492 0.007285013 0.028707078 -0.019078203 -0.002598369 0.028379363 -0.001688773 0.035397307 -0.000713303 -0.001569252 0.006793442 0.036159634 -0.012146856 -0.032590737 0.006599257 -0.005301936 -0.001188273 0.002508834 -0.019265644 -0.031354558 0.001099871 -0.014778936 0.002979802 0.006796564 0.004621959 -0.020039354 0.007877444 0.005598265 0.002589721 0.018670139 0.013315527 -0.020895418 -0.000811404 0.009230665 -0.007528031 -0.007386554 0.006943629 0.011465348 0.002695221 0.007539678 0.017011306 0.003706824 0.039310269 0.001521556 -0.006257245 -0.020692565 -0.072284430 -0.011176147 -0.013455546 -0.005968289 -0.004360774 -0.013166414 -0.006916950 -0.015042792 0.005346312 0.001945221 -0.004384718 0.004662357 0.000267164 -0.013781313 0.006404080 0.004760014 -0.013225036 0.001815853 0.009337529 -0.032420144 0.004483366 0.026762409 -0.001188809 0.007474144 0.046406438 0.008830460 -0.014484104 0.011142042 -0.002695434 0.000199694 0.006278747 -0.013272544 0.004218508 0.002181264 0.004897982 -0.009102433 0.002278167 0.001218355 0.000290330 0.006451015 -0.013770319 0.001197021 -0.007753654 -0.002297505 0.003004916 0.005535839 -0.013957240 0.002451003 -0.004607545 0.004534252 0.002446625 -0.008025395 -0.003069309 -0.000566124 -0.005534230 -0.004222861 -0.000992501 0.000527294 0.005842970 0.006523604 0.001260492 0.000257123 -0.004236818 0.004977562 0.000438000 -0.003244916 -0.003575652 0.003567094 0.006341339 0.002737483 0.001087793 0.005095078 0.000844592 -0.002132160 -0.005515390 -0.002793487 -0.002360576 0.000232246 -0.002807918 -0.003106914 0.000979626 0.004546404 -0.002169300 0.000617363 0.004286388 0.001697586 -0.000448160 0.007213845 0.005321760 -0.002864296 -0.004664555 0.000766257 0.000055918 0.006343441 -0.007857456 0.072284430 0.013219869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1952.76254831207 -1952.76258035567 -0.000032043597 -1952.76258000355 0.000000352117 -1952.76258047649 -0.000000472939 -1952.76258056021 -0.000000083721 -1952.76258057254 -0.000000012326 -1952.76258057386 -0.000000001319 -1952.76258057389 -0.000000000034 -1952.76258057391 -0.000000000021 -1952.76258057 9 1.945199572757e+03 -9.414227627171e+03 3.106314198183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 983040000 MDV= 982842387 LenX= 982842387 LenY= 982745846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 V V V V V V -100.717917 -100.712922 -18.832282 -18.799229 -18.793003 -14.047908 -13.984562 -9.987383 -9.987252 -9.984297 -9.970760 -9.961527 -9.959501 -9.951920 -9.945953 -9.935721 -9.928568 -9.925409 -9.917418 -9.917199 -9.916860 -9.916713 -9.915711 -9.880351 -9.878938 -9.196776 -9.191831 -7.022972 -7.018011 -7.008813 -7.007986 -7.003879 -7.003034 -1.022036 -0.980124 -0.970390 -0.841472 -0.833027 -0.810407 -0.781073 -0.770441 -0.738983 -0.706281 -0.691846 -0.683560 -0.677833 -0.675926 -0.644036 -0.626208 -0.586349 -0.564507 -0.556871 -0.551638 -0.550197 -0.543824 -0.505887 -0.498458 -0.489810 -0.475711 -0.462879 -0.446412 -0.434200 -0.428033 -0.416242 -0.415419 -0.410776 -0.406143 -0.402213 -0.400104 -0.397780 -0.392085 -0.386313 -0.378082 -0.372297 -0.370711 -0.363427 -0.356558 -0.346982 -0.342491 -0.335690 -0.326791 -0.323267 -0.321055 -0.318744 -0.311453 -0.307133 -0.305478 -0.302040 -0.293507 -0.289458 -0.286083 -0.283905 -0.267501 -0.255044 -0.245616 -0.237686 -0.230509 -0.225588 -0.221648 -0.190965 -0.158091 -0.084763 -0.061657 -0.059091 -0.052664 -0.006710 0.010471 0.032683 0.035114 0.044078 0.069330 0.082674 0.086074 0.088792 0.095468 0.103517 0.107947 0.109378 0.111444 0.114788 0.120233 0.121293 0.129537 0.135423 0.137991 0.144021 0.147113 0.149234 0.153947 0.157766 0.160535 0.165578 0.169666 0.176173 0.176880 0.185320 0.186509 0.188700 0.191175 0.193740 0.200710 0.210693 0.212246 0.213986 0.216875 0.223235 0.228271 0.232451 0.239932 0.242644 0.251180 0.264602 0.270804 0.273540 0.275987 0.280516 0.283826 0.293383 0.297174 0.301940 0.305820 0.308389 0.309996 0.314574 0.319867 0.320276 0.332135 0.338195 0.342329 0.347194 0.351038 0.355558 0.356747 0.365298 0.369241 0.371711 0.380427 0.386060 0.388492 0.399166 0.401381 0.407130 0.415311 0.418903 0.425759 0.427995 0.433918 0.441441 0.446694 0.453715 0.461213 0.466559 0.483542 0.489015 0.491059 0.497975 0.503295 0.513142 0.524024 0.531840 0.541145 0.548536 0.566529 0.572186 0.575589 0.602658 0.610652 0.631909 0.651794 0.654734 0.664670 0.680057 0.689240 0.702652 0.714136 0.718095 0.732550 0.753151 0.761805 0.774220 0.786818 0.793527 0.805884 0.820700 0.828085 0.846227 0.849891 0.863482 0.883433 0.887441 0.890248 0.899640 0.910063 0.921208 0.924297 0.936053 0.948950 0.961739 0.964894 0.969534 0.982688 0.994948 1.018172 1.022511 1.046126 1.051203 1.063081 1.069445 1.070210 1.073345 1.081497 1.088380 1.098834 1.108637 1.119518 1.119994 1.126255 1.140599 1.154910 1.156130 1.175475 1.185207 1.197410 1.208503 1.233031 1.282038 1.287960 1.301297 1.363872 1.374335 1.387458 1.424502 1.467757 1.511313 1.718880 1.736921 1.769621 5.859772 5.880321 5.889105 5.903688 5.916468 5.981848 8.754139 8.942477 22.241171 22.417442 22.471894 22.498455 22.509021 22.537643 22.548818 22.552522 22.557381 22.568942 22.626635 22.637682 22.643910 22.648973 22.666570 22.681610 22.713690 22.772877 31.504748 31.539617 41.500269 41.523926 41.542629 217.652173 217.860942 137.016857 137.016809 29.115506 29.116946 29.117315 22.046572 22.049909 15.956294 15.955074 15.954906 15.955298 15.956400 15.952855 15.958732 15.953753 15.957842 15.954314 15.954099 15.954462 15.959268 15.955286 15.957652 15.959346 15.957137 15.957117 21.398362 21.398333 20.478788 20.478726 20.497676 20.498381 20.497655 20.498253 2.482540 2.460092 2.509800 1.919571 1.741448 2.146997 2.815920 2.058883 1.810486 1.857540 1.822815 1.393454 2.024336 1.742117 1.647270 1.651463 1.737926 1.740938 1.387407 1.645206 1.596377 1.696169 1.426508 1.561002 1.380977 1.737551 1.408498 1.612600 1.075733 1.642963 1.279086 1.439691 1.675430 1.302307 1.440429 1.690277 1.246424 1.189107 1.354950 1.188125 1.324438 1.395975 1.354266 1.610941 1.584490 1.556311 1.252317 1.352397 1.454484 2.189108 1.749095 1.367320 1.276229 1.361952 1.683036 1.966136 1.600975 1.729736 1.408328 2.431314 1.713876 2.025811 1.875992 1.872555 2.024587 1.927271 1.824788 1.709721 1.924474 1.855565 1.672473 2.567621 1.781093 2.884116 2.107589 2.478136 1.970946 2.091057 1.602004 1.914588 1.013946 1.046471 1.581170 1.368190 1.185696 1.334083 1.456474 1.386595 1.272772 1.404550 1.472121 1.484706 1.780981 1.591425 1.162653 1.908770 1.225308 1.104491 1.078335 1.114026 1.044234 0.937887 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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 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74385 1.22399 0.97506 1.00942 1.09437 0.92440 1.80264 1.79286 1.79167 0.22704 0.22811 0.22818 0.92537 0.79700 0.78217 0.91874 0.77416 0.74574 0.74384 1.22400 0.97492 1.00972 1.09334 0.92171 1.79301 1.80223 1.79198 0.22799 0.22730 0.22826 0.80037 0.91757 0.78518 0.76261 0.93426 0.75167 1.13257 0.85907 0.96528 0.94836 0.89813 1.13790 1.30775 0.18208 0.35062 0.46091 1.13243 0.85919 0.96368 0.89242 1.17638 1.02517 1.20740 0.33095 0.18263 0.42771 1.13233 0.85942 0.94205 0.90958 0.95488 1.15100 1.32330 0.15156 0.39755 0.45971 1.15939 0.83094 0.82714 0.75691 0.93054 1.05422 1.02491 0.10688 0.23063 0.19087 1.16024 0.82968 0.93038 0.83402 0.77919 1.08974 0.88597 -0.03631 0.23072 0.28092 1.17431 0.81421 0.73191 0.63997 0.82600 0.86076 0.95257 0.04694 0.12219 0.21562 1.17436 0.81426 0.73460 0.61532 0.93347 0.87097 0.81463 0.17194 0.08725 0.11018 1.17436 0.81427 0.73449 0.61295 0.82778 0.92191 0.87094 0.11738 0.17564 0.07284 1.17448 0.81405 0.75667 0.59005 0.78322 0.81780 0.96779 0.05246 0.09198 0.21381 1.17426 0.81435 0.72715 0.67507 0.91576 0.87001 0.91846 0.21777 0.14217 0.21607 1.17426 0.81434 0.72718 0.67800 0.91644 0.92549 0.86233 0.21370 0.23497 0.12456 1.17429 0.81391 0.75950 0.39556 0.88610 0.88954 0.82642 -0.03087 0.10081 0.23085 1.17432 0.81386 0.75079 0.42965 0.87665 0.86606 0.86343 -0.11116 0.00321 -0.10619 1.17440 0.81393 0.76615 0.36024 0.77864 0.88556 0.87967 -0.00385 -0.10338 0.17938 1.17445 0.81377 0.73409 0.75693 0.91388 0.80921 0.81919 0.07210 0.12778 0.08796 1.17440 0.81399 0.75560 0.54735 0.91635 0.83163 0.86014 0.14374 0.11948 0.19144 1.17442 0.81387 0.73384 0.71260 0.84216 0.89464 0.81933 0.05660 0.14705 0.08694 1.17437 0.81405 0.75237 0.54399 0.89515 0.86945 0.85889 0.04835 0.21677 0.17995 1.17443 0.81395 0.76840 0.31493 0.81737 0.82878 0.88713 -0.02534 0.01935 -0.03038 1.17434 0.81410 0.75143 0.55356 0.93329 0.88390 0.81121 0.19271 0.02273 0.22210 1.17436 0.81423 0.75438 0.48696 0.88877 0.91929 0.82255 0.03633 0.12466 0.24713 1.17447 0.81415 0.77629 0.46000 0.94894 0.75796 0.82997 0.12665 0.07098 0.20772 1.17439 0.81432 0.74859 0.68991 0.76878 0.91788 0.93642 0.10681 0.17859 0.17919 0.51179 0.27739 0.51587 0.26191 0.51817 0.27554 0.51255 0.29790 0.51803 0.27714 0.51286 0.29943 0.51329 0.25788 0.51556 0.27968 0.50946 0.28399 0.50885 0.26289 0.51234 0.27949 0.51228 0.27627 0.50896 0.26298 0.50945 0.28427 0.51201 0.22627 0.50986 0.22929 0.51096 0.22217 0.51007 0.23525 0.51012 0.22691 0.51046 0.25536 0.51299 0.24528 0.51259 0.26738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.015231 0.010049 -0.242666 -0.197962 -0.281383 -0.112424 0.015454 -0.384473 -0.326966 -0.322549 -0.262295 -0.671070 -0.671280 -0.046086 0.439377 0.269251 -0.309373 -0.354120 -0.281461 -0.353348 0.431366 -0.359376 -0.268676 -0.167132 -0.514877 0.210815 0.222219 0.206289 0.189548 0.204834 0.187707 0.228824 0.204765 0.206549 0.228262 0.208171 0.211448 0.228059 0.206278 0.261710 0.260853 0.266862 0.254683 0.262971 0.234181 0.241728 0.220036 0.00000 8.47424980e-02 5.96206465e-01 -1.52681011e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2154 1.5154 -3.8808 4.1717 -133.2211 -153.9627 -161.7106 -2.4496 11.0534 1.4383 16.4104 -4.3312 -12.0792 -2.4496 11.0534 1.4383 22.9038 -13.3468 -53.2738 41.3184 -26.3667 -80.3731 26.3496 -42.1506 -47.7725 2.9231 -14446.4712 -3043.4932 -1519.3411 511.9384 630.3058 486.8468 -165.1593 337.7653 -35.2223 -3345.5908 -2941.0272 -800.4720 60.7278 146.0900 159.3474 0 -1952.7625806 6.874E-9 2.429E-5 12.2007147,-3.2201569,-8.9805578,-1.8212267,8.2179599,1.069333 C01 [X(C18H22Cl2N2O3)] 0.0847425 0.5962065 -1.5268101 @ -0.000017564 -0.000022065 -0.000010108 0.000022172 -0.000009068 -0.000016361 -0.000010908 0.000010134 0.000000583 -0.000007421 0.000074372 0.000012849 0.000043856 0.000009232 0.000012186 -0.000004806 -0.000085299 0.000002828 -0.000011078 0.000013856 -0.000044399 -0.000087350 0.000055283 0.000011339 0.000010320 -0.000023532 -0.000007467 0.000045240 0.000023176 0.000035195 0.000067362 -0.000020494 0.000015091 0.000007788 -0.000007076 -0.000012134 0.000008625 0.000008797 0.000015331 0.000062487 -0.000001878 -0.000003072 -0.000020551 0.000026008 0.000039525 -0.000064988 -0.000041051 -0.000010405 0.000044997 0.000048999 0.000013958 -0.000023652 -0.000021009 -0.000011875 -0.000061663 -0.000003073 0.000026266 0.000031363 0.000000543 -0.000005413 -0.000014443 -0.000024570 -0.000026877 0.000002975 -0.000008804 -0.000014129 -0.000001327 0.000024202 -0.000004837 0.000048998 -0.000085741 0.000028152 -0.000046039 0.000013316 -0.000014370 -0.000007379 0.000001449 -0.000011525 0.000017452 -0.000013943 -0.000003426 0.000004100 0.000010737 -0.000001307 0.000002335 0.000010965 -0.000007924 -0.000004894 0.000005659 -0.000004311 -0.000002710 0.000004592 -0.000007944 -0.000020173 -0.000002331 0.000000415 0.000007595 0.000004934 0.000002669 -0.000002911 0.000000393 0.000003363 -0.000002701 0.000000251 0.000002586 -0.000004500 0.000006536 0.000002410 0.000004247 -0.000007945 0.000000340 -0.000009259 -0.000007561 -0.000005924 -0.000004742 -0.000011502 -0.000000935 0.000004750 0.000002937 0.000001153 -0.000006321 0.000004568 -0.000004223 -0.000002656 0.000011109 0.000009177 -0.000001721 0.000000624 0.000004547 -0.000011859 0.000017668 -0.000003570 0.000003851 0.000002573 -0.000003547 0.000007357 -0.000001190 -0.000004002 0.000005745 0.000005222 0.000000122 363.11019999999974 AuxInfo=1/0/N:12,13,25,9,10,23,22,18,20,8,24,11,15,21,16,17,19,14,1,2,7,6,5,4,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:47ClClOOONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s6;s6;s6;s3s8;s9;s10;s7;s14;s4s14;s1s15;s15;s2s17;s18;s5s19s20;s16;s22;s4s23;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000171543 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H22Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.11019999999974 0 1 AuxInfo=1/0/N:12,13,25,9,10,23,22,18,20,8,24,11,15,21,16,17,19,14,1,2,7,6,5,4,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:47ClClOOONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s6;s6;s6;s3s8;s9;s10;s7;s14;s4s14;s1s15;s15;s2s17;s18;s5s19s20;s16;s22;s4s23;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3956.inp" -scrdir="/scratch/" chk=000171543-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 000171543 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000058 0.074008 0.025073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.465412e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.9512498960 310 712 310 101 101 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.11019999999974 AuxInfo=1/0/N:12,13,25,9,10,23,22,18,20,8,24,11,15,21,16,17,19,14,1,2,7,6,5,4,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:47ClClOOONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s6;s6;s6;s3s8;s9;s10;s7;s14;s4s14;s1s15;s15;s2s17;s18;s5s19s20;s16;s22;s4s23;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.226818 0.000000 4.963363 7.487183 0.000000 4.187087 7.058558 2.698516 0.000000 5.266692 3.083120 7.789990 7.969122 0.000000 8.407973 10.860931 3.738013 5.982309 10.921085 0.000000 4.040765 6.203482 1.445360 3.081115 6.365262 4.837119 0.000000 7.176605 9.773088 2.414661 4.500585 9.999399 1.484940 3.698471 0.000000 9.273027 11.518234 4.423976 6.708156 11.199257 1.488391 5.405306 2.471833 0.000000 9.302616 11.934844 4.843991 6.755301 12.227600 1.486664 6.045408 2.484554 2.485073 0.000000 6.071519 8.429984 1.486102 4.122239 8.538209 2.471646 2.371168 1.535414 3.214036 3.724291 0.000000 10.283799 12.317898 5.643467 8.097682 11.819755 2.527844 6.426490 3.802962 1.540598 3.179991 4.281959 0.000000 8.994449 11.683619 5.145658 6.918583 12.291424 2.522965 6.239776 3.156096 3.819668 1.540492 4.104618 4.320593 0.000000 3.153015 5.375687 2.317170 2.505593 5.763387 6.003200 1.330222 4.730610 6.566682 7.139745 3.583276 7.673858 7.299617 0.000000 2.800866 4.136962 3.674520 3.829713 4.262562 7.190218 2.359983 6.037520 7.662192 8.401405 4.724738 8.615080 8.518160 1.502500 0.000000 3.340209 5.870027 2.848004 1.416625 6.581069 6.527335 2.530024 5.105980 7.128249 7.510400 4.320601 8.406197 7.693851 1.458142 2.523131 0.000000 1.812806 2.809127 4.745631 4.486813 3.758418 8.261056 3.482744 7.098230 8.872443 9.379425 5.797238 9.798388 9.305721 2.570109 1.420132 3.231700 0.000000 4.106491 4.621922 4.297576 4.874489 3.710995 7.492157 2.964346 6.489779 7.711887 8.833250 5.116291 8.530883 9.116401 2.515602 1.417708 3.574923 2.431695 0.000000 2.791668 1.811008 6.024224 5.854408 2.479269 9.431940 4.673128 8.346976 9.960526 10.604612 6.971042 10.779296 10.531706 3.861619 2.465831 4.544724 1.412983 2.812726 0.000000 4.628389 4.104018 5.672502 6.153508 2.416923 8.759440 4.295960 7.829606 8.933879 10.118444 6.409797 9.633181 10.360104 3.822364 2.463602 4.792223 2.817785 1.406642 2.441964 0.000000 4.121942 2.792344 6.427379 6.579292 1.403348 9.670170 5.015763 8.683316 10.001803 10.955848 7.250428 10.718835 11.031648 4.362572 2.860896 5.198028 2.458467 2.446432 1.422283 1.412809 0.000000 3.577806 5.723687 4.213539 2.288216 6.493031 7.849675 3.818633 6.413906 8.374193 8.815200 5.686799 9.679090 9.027774 2.589522 3.062889 1.398937 3.455992 3.989254 4.549563 4.965219 5.206394 0.000000 4.510240 6.880629 4.804958 2.288779 7.876417 8.176702 4.794024 6.698186 8.751903 8.965440 6.277061 10.162409 9.178465 3.724523 4.447630 2.290025 4.773215 5.397535 5.883899 6.399106 6.615580 1.438801 0.000000 4.786880 7.566320 4.056208 1.399747 8.627370 7.130102 4.421339 5.649217 7.809059 7.785270 5.452974 9.259812 7.969020 3.650186 4.757231 2.258954 5.233107 5.785850 6.513547 6.962910 7.286582 2.266891 1.387672 0.000000 5.859441 3.370401 8.777433 8.571590 1.480579 12.087510 7.400688 11.074574 12.357337 13.384495 9.668331 13.063485 13.472079 6.606771 5.135967 7.171298 4.513093 4.680951 3.212212 3.453183 2.450771 6.795479 8.081481 9.020215 0.000000 7.458591 10.059639 2.577622 4.265625 10.173120 2.171899 3.928511 1.115560 2.611255 3.064425 2.177769 4.124252 3.997442 4.783955 6.145858 4.943578 7.297391 6.534960 8.558052 7.910553 8.839593 6.132684 6.299445 5.261724 11.156737 0.000000 6.974626 9.783625 2.673469 4.277782 10.343746 2.127435 4.006133 1.103682 3.382165 2.520692 2.157733 4.639695 2.745491 4.894644 6.270961 5.094041 7.176992 6.935601 8.492255 8.283999 8.998494 6.389968 6.524035 5.352858 11.382522 1.780635 0.000000 8.720582 10.811370 3.900530 6.230345 10.311698 2.106612 4.730790 2.513459 1.106203 3.400796 2.828296 2.162200 4.619175 5.859572 6.873515 6.481476 8.150587 6.800848 9.185605 8.003113 9.133102 7.680418 8.162978 7.349842 11.442960 2.468600 3.588430 0.000000 9.921766 12.276395 4.975391 6.960560 11.975877 2.162978 6.088052 2.937947 1.119973 2.687761 3.970326 2.190640 4.199925 7.141606 8.321923 7.515615 9.562653 8.392953 10.695638 9.655202 10.749914 8.684390 8.909124 7.919058 13.068121 2.717042 3.724179 1.780518 0.000000 10.283230 12.811708 5.767347 7.794421 12.952116 2.103293 6.901408 3.401873 2.544257 1.105121 4.535301 2.730468 2.161405 8.053863 9.258360 8.497069 10.273980 9.580945 11.451593 10.827377 11.720372 9.804341 9.989760 8.830827 14.150059 3.897103 3.599174 3.617817 2.663598 0.000000 9.550970 12.322356 5.042222 6.591810 12.690879 2.163884 6.377215 2.704420 2.934961 1.120021 4.172184 3.878117 2.189864 7.343744 8.703162 7.503299 9.697281 9.192700 10.981556 10.532116 11.375395 8.728322 8.707622 7.466176 13.770716 2.931703 2.576867 3.785608 2.725420 1.781892 0.000000 5.877112 8.190469 2.128457 4.614090 8.477569 2.785098 2.631288 2.189248 3.762066 3.850527 1.103916 4.562767 3.844102 3.869485 4.855953 4.750445 5.739975 5.338179 6.869296 6.532695 7.233104 6.145270 6.797884 5.983778 9.681700 3.099927 2.471899 3.557453 4.642569 4.637367 4.486333 0.000000 6.550399 8.584751 2.122453 4.774924 8.292563 2.726694 2.587472 2.202607 2.958321 4.169940 1.106108 3.856189 4.773092 3.842699 4.773718 4.743949 5.972798 4.848975 7.013316 6.077281 7.072779 6.038671 6.762289 6.085457 9.460686 2.592175 3.095599 2.278063 3.804666 4.782839 4.687600 1.799188 0.000000 10.965542 12.865503 6.291223 8.702087 12.128864 3.476891 7.005697 4.608010 2.187588 4.154420 5.022573 1.106186 5.387328 8.212074 9.088107 8.942291 10.337784 8.854256 11.259379 9.905433 11.075927 10.150250 10.654586 9.821854 13.348675 4.729528 5.526826 2.492440 2.515558 3.647127 4.704173 5.420582 4.426413 0.000000 9.856988 11.724567 5.511317 8.114042 11.190929 2.773363 6.094256 3.961295 2.181406 3.594497 4.078546 1.103862 4.428845 7.394133 8.204187 8.285678 9.327045 8.082914 10.231501 9.103861 10.145577 9.591674 10.204206 9.365258 12.492305 4.485008 4.788960 2.509787 3.107179 3.267515 4.479070 4.151845 3.577250 1.796994 0.000000 10.974005 13.121380 6.359743 8.738412 12.768350 2.843347 7.236143 4.283169 2.207647 2.949880 4.973805 1.105119 4.004487 8.487944 9.488261 9.165320 10.620427 9.494841 11.640220 10.615253 11.653003 10.463056 10.864324 9.872691 14.027319 4.671943 4.932629 3.100682 2.571884 2.162100 3.658523 5.139396 4.727768 1.783423 1.785895 0.000000 8.099710 10.902793 4.550704 6.067938 11.714644 2.831529 5.650611 2.912074 4.280762 2.206552 3.756497 5.032038 1.105306 6.597922 7.850189 6.896638 8.551602 8.584237 9.819127 9.843630 10.425605 8.206869 8.311057 7.089237 12.842249 3.771707 2.176825 4.895157 4.674578 3.099268 2.574353 3.454389 4.622620 6.091588 5.080527 4.893681 0.000000 8.994201 11.494983 5.359141 7.373656 12.026245 2.772966 6.258768 3.569407 3.991770 2.181408 4.170765 4.178239 1.103807 7.403026 8.487416 7.985548 9.234548 9.017702 10.376767 10.179936 10.829425 9.360122 9.660049 8.528057 13.275846 4.550038 3.338194 4.740794 4.598167 2.503508 3.106477 3.682851 4.723674 5.279008 4.033291 3.866230 1.786259 0.000000 9.875378 12.635042 6.154265 7.728247 13.350270 3.473337 7.287611 4.133228 4.629970 2.187953 5.181986 5.023281 1.106169 8.299792 9.547045 8.602712 10.293899 10.189364 11.538110 11.440422 12.084858 9.903758 9.947332 8.681743 14.519136 4.856193 3.628168 5.527482 4.835078 2.498361 2.510694 4.932525 5.858886 6.046097 5.230064 4.502296 1.783936 1.796821 0.000000 4.957943 5.714897 3.960079 4.883631 4.590498 6.885812 2.808147 5.956682 6.935249 8.284604 4.644134 7.742657 8.732335 2.682371 2.159996 3.732519 3.416651 1.093535 3.906138 2.175823 3.439549 4.278890 5.589688 5.847494 5.549825 5.910981 6.543571 5.961914 7.578144 8.970852 8.629859 5.030961 4.202677 7.979132 7.354439 8.748490 8.296019 8.661468 9.815737 0.000000 5.720989 4.944856 6.355465 7.018476 2.604595 9.195160 5.031062 8.370831 9.209326 10.608200 6.960315 9.802803 10.948720 4.703144 3.461161 5.681908 3.911115 2.188164 3.423246 1.093631 2.154579 5.836064 7.248046 7.824716 3.578831 8.413312 8.932669 8.227199 9.927404 11.239879 11.049761 7.131096 6.471506 9.964665 9.260705 10.825671 10.516773 10.732790 12.044582 2.534583 0.000000 3.577140 5.101908 4.939695 3.337399 5.689412 8.627811 4.277137 7.236207 9.075079 9.678967 6.363990 10.311067 9.903590 2.977221 2.903521 2.215547 3.117428 3.636288 3.941148 4.362561 4.494785 1.087856 2.265510 3.321698 5.847774 6.976136 7.295406 8.302725 9.435295 10.638028 9.653581 6.784143 6.587462 10.728815 10.159163 11.152334 9.107701 10.162832 10.818215 4.075936 5.204768 0.000000 5.216339 7.341573 5.879689 3.337471 8.387052 9.187675 5.858816 7.710632 9.729828 9.937139 7.346009 11.161761 10.163073 4.748154 5.318963 3.344312 5.516016 6.201896 6.490799 7.081726 7.212852 2.267253 1.087923 2.212906 8.411299 7.252403 7.517005 9.137707 9.825058 10.960539 9.615879 7.882582 7.813998 11.623002 11.239261 11.860345 9.284965 10.683859 10.892708 6.427034 7.897319 2.747416 0.000000 5.644619 8.540773 4.548931 2.108932 9.699090 7.175558 5.170012 5.732719 7.904781 7.641390 5.814566 9.396360 7.807270 4.571064 5.771665 3.260878 6.242637 6.805829 7.547376 8.016758 8.352151 3.345551 2.281778 1.086547 10.097730 5.297601 5.301805 7.571223 7.899455 8.692535 7.189828 6.354536 6.536206 9.985615 9.597227 9.914043 6.917372 8.479734 8.407515 6.808392 8.870500 4.384005 2.790282 0.000000 5.370506 2.709974 8.840519 8.365034 2.145959 12.283838 7.499595 11.195751 12.666745 13.516127 9.826496 13.450023 13.518179 6.589292 5.167649 7.007081 4.300464 5.010894 3.012079 3.970932 2.762535 6.531130 7.734376 8.714372 1.104483 11.290407 11.400371 11.795514 13.361719 14.339295 13.863048 9.806340 9.741081 13.805593 12.897979 14.378258 12.815350 13.360166 14.533934 5.976114 4.343318 5.582339 7.997791 9.769791 0.000000 6.805571 4.059116 9.738871 9.643528 2.061078 12.947416 8.337713 11.993726 13.187157 14.259916 10.555342 13.812510 14.332748 7.616767 6.128189 8.242774 5.496613 5.593262 4.141933 4.278155 3.330000 7.894073 9.180468 10.115476 1.099820 12.108818 12.326970 12.267826 13.930928 14.991664 14.691800 10.524867 10.300837 14.071836 13.193609 14.781105 13.731832 14.080638 15.386378 6.417075 4.217722 6.946827 9.498618 11.192606 1.804198 0.000000 6.204572 4.135986 8.718285 8.421288 2.131650 12.055237 7.398694 11.013651 12.229151 13.383032 9.660620 12.984160 13.586919 6.555647 5.153135 7.014333 4.756623 4.563478 3.645747 3.396252 2.761220 6.526088 7.779061 8.788917 1.106760 10.987664 11.373503 11.268023 12.871798 14.143184 13.709217 9.799062 9.401953 13.202571 12.483696 13.981514 12.973704 13.453659 14.642156 5.306870 3.383494 5.522724 8.046431 9.870250 1.813430 1.808671 0.000000 C18H22Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.11019999999974 AuxInfo=1/0/N:12,13,25,9,10,23,22,18,20,8,24,11,15,21,16,17,19,14,1,2,7,6,5,4,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:47ClClOOONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s6;s6;s6;s3s8;s9;s10;s7;s14;s4s14;s1s15;s15;s2s17;s18;s5s19s20;s16;s22;s4s23;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s18;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2937679 0.0748771 0.0677773 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= 20503 NPrTT= 102064 LenC2= 15529 LenP2D= 46055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.01D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1952.37350910517 -1951.93802866248 0.435480442682 -1952.40296512385 -0.464936461365 -1952.53018608522 -0.127220961372 -1952.73772780734 -0.207541722119 -1952.75652120871 -0.018793401368 -1952.76147733817 -0.004956129459 -1952.76221653631 -0.000739198138 -1952.76251014209 -0.000293605787 -1952.76251665442 -0.000006512330 -1952.76264201509 -0.000125360665 -1952.76264415702 -0.000002141928 -1952.76264181000 0.000002347018 -1952.76264645440 -0.000004644399 -1952.76264670931 -0.000000254914 -1952.76264673746 -0.000000028147 -1952.76264673778 -0.000000000325 -1952.76264673788 -0.000000000095 -1952.76264673786 0.000000000019 -1952.76264674 19 1.945199197745e+03 -9.414226407119e+03 3.106313312739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 5.93D+02 1.22D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 3.02D+02 2.99D+00. 141 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.07D+00 1.03D-01. 141 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.07D-03 2.19D-03. 98 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.56D-07 4.30D-05. 13 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.43D-11 4.06D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.55D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 678 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.977 10.924 254.790 2.917 12.925 187.707 546.964 -1.666 480.542 6.312 30.368 333.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6115.500S 2017-09-24T18:45:55.000+02:00 -100.71794 -100.71294 -18.83228 -18.79923 -18.79300 -14.04791 -13.98460 -9.98738 -9.98726 -9.98430 -9.97076 -9.96153 -9.95950 -9.95192 -9.94595 -9.93572 -9.92857 -9.92541 -9.91742 -9.91720 -9.91687 -9.91673 -9.91572 -9.88034 -9.87894 -9.19679 -9.19185 -7.02299 -7.01803 -7.00883 -7.00800 -7.00390 -7.00305 -1.02204 -0.98012 -0.97039 -0.84148 -0.83304 -0.81041 -0.78108 -0.77045 -0.73898 -0.70628 -0.69185 -0.68356 -0.67784 -0.67593 -0.64404 -0.62621 -0.58635 -0.56451 -0.55687 -0.55164 -0.55020 -0.54383 -0.50589 -0.49846 -0.48982 -0.47571 -0.46288 -0.44641 -0.43420 -0.42804 -0.41624 -0.41542 -0.41078 -0.40615 -0.40222 -0.40011 -0.39778 -0.39209 -0.38631 -0.37808 -0.37230 -0.37071 -0.36343 -0.35656 -0.34698 -0.34249 -0.33569 -0.32679 -0.32327 -0.32105 -0.31875 -0.31145 -0.30713 -0.30548 -0.30205 -0.29352 -0.28946 -0.28609 -0.28391 -0.26752 -0.25505 -0.24562 -0.23768 -0.23051 -0.22559 -0.22165 -0.19097 -0.15812 -0.08476 -0.06166 -0.05910 -0.05267 -0.00671 0.01046 0.03268 0.03511 0.04408 0.06933 0.08267 0.08607 0.08879 0.09547 0.10353 0.10795 0.10938 0.11145 0.11479 0.12024 0.12129 0.12953 0.13542 0.13798 0.14402 0.14712 0.14924 0.15395 0.15777 0.16054 0.16556 0.16967 0.17618 0.17688 0.18532 0.18651 0.18870 0.19118 0.19373 0.20071 0.21071 0.21225 0.21397 0.21686 0.22324 0.22826 0.23245 0.23993 0.24264 0.25117 0.26463 0.27080 0.27353 0.27599 0.28048 0.28381 0.29336 0.29723 0.30196 0.30584 0.30840 0.30999 0.31459 0.31987 0.32029 0.33214 0.33820 0.34234 0.34721 0.35105 0.35558 0.35676 0.36535 0.36922 0.37167 0.38046 0.38606 0.38848 0.39919 0.40138 0.40712 0.41530 0.41887 0.42574 0.42800 0.43392 0.44145 0.44670 0.45372 0.46120 0.46655 0.48353 0.48901 0.49103 0.49796 0.50328 0.51315 0.52402 0.53182 0.54112 0.54852 0.56651 0.57218 0.57560 0.60266 0.61066 0.63191 0.65178 0.65472 0.66466 0.68005 0.68924 0.70266 0.71410 0.71810 0.73254 0.75311 0.76179 0.77420 0.78681 0.79353 0.80588 0.82069 0.82807 0.84621 0.84987 0.86348 0.88342 0.88743 0.89024 0.89963 0.91005 0.92121 0.92429 0.93603 0.94894 0.96173 0.96489 0.96954 0.98266 0.99493 1.01819 1.02251 1.04612 1.05121 1.06307 1.06945 1.07020 1.07335 1.08150 1.08838 1.09883 1.10863 1.11950 1.11999 1.12626 1.14059 1.15491 1.15613 1.17548 1.18521 1.19741 1.20850 1.23304 1.28202 1.28795 1.30129 1.36387 1.37433 1.38746 1.42450 1.46773 1.51125 1.71889 1.73690 1.76962 5.85973 5.88029 5.88909 5.90364 5.91645 5.98178 8.75412 8.94245 22.24117 22.41744 22.47189 22.49845 22.50901 22.53764 22.54882 22.55252 22.55738 22.56894 22.62663 22.63768 22.64391 22.64897 22.66657 22.68161 22.71369 22.77288 31.50474 31.53958 41.50027 41.52393 41.54263 217.65215 217.86092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.015202 0.010023 -0.242665 -0.197944 -0.281399 -0.112672 0.015432 -0.384290 -0.326810 -0.322652 -0.262264 -0.670943 -0.671194 -0.046014 0.439437 0.269195 -0.309482 -0.354058 -0.281443 -0.353392 0.431441 -0.359322 -0.268624 -0.167132 -0.514941 0.210834 0.222190 0.206259 0.189531 0.204854 0.187699 0.228803 0.204759 0.206510 0.228229 0.208123 0.211419 0.228053 0.206263 0.261671 0.260870 0.266823 0.254672 0.262973 0.234204 0.241737 0.220034 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C 0.015202 0.010023 -0.242665 -0.197944 -0.281399 -0.112672 0.015432 0.048734 0.068980 0.069900 0.171298 -0.028082 -0.025458 -0.046014 0.439437 0.269195 -0.309482 -0.092386 -0.281443 -0.092522 0.431441 -0.092499 -0.013952 0.095840 0.181035 0.00000 1.17627052e-01 5.09547186e-01 -1.55571462e+00 3.36977107e+02 1.09235483e+01 2.54790052e+02 2.91678389e+00 1.29245236e+01 1.87706644e+02 -9.0087 -1.9324 -0.0024 -0.0023 -0.0020 3.9920 9.8684 15.1523 22.9973 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8865 15.0056 22.9670 25.9594 45.7644 48.5051 60.6684 67.3654 78.0002 80.1616 89.1721 93.6553 114.6693 131.0987 142.3113 155.8791 161.9749 196.9701 198.5156 208.5922 210.1137 216.3297 240.4341 265.7124 272.9049 285.1525 289.6607 302.1334 325.7056 353.0979 397.5858 413.5424 423.4584 450.3669 457.4483 491.3630 504.8051 513.7269 579.4601 587.7289 594.6615 621.5877 663.9177 697.7106 725.9001 737.9830 740.6817 747.0397 791.8416 795.6727 800.9342 808.4954 821.4340 837.8915 869.6221 881.1000 885.2043 902.9591 914.2732 931.6902 956.5795 966.3987 983.5291 992.2558 1022.0677 1053.6001 1060.9409 1063.1369 1074.2322 1076.2352 1084.9518 1092.5216 1109.0404 1123.7069 1134.8315 1141.1617 1152.9325 1157.2087 1199.3439 1206.8528 1211.4626 1226.6048 1233.0275 1273.7562 1286.3201 1290.4978 1320.7954 1323.4532 1329.8231 1361.8227 1363.0267 1365.6436 1366.9923 1383.3746 1386.5380 1387.7461 1425.2910 1446.4988 1458.8822 1461.7068 1461.7785 1462.1395 1469.8650 1472.4715 1473.4460 1481.0248 1486.0081 1488.6118 1491.7567 1500.4151 1538.0420 1566.5195 1591.9758 2851.4594 2860.4658 2905.8574 2974.1365 2982.6670 2983.6143 3001.9786 3022.9778 3035.6641 3052.7406 3072.3318 3073.7057 3076.3153 3082.0004 3092.0354 3092.4428 3130.5076 3159.7324 3179.7232 3221.6968 3237.0360 3266.7832 3.5801 5.5923 5.2189 4.9258 4.4000 4.5602 4.1519 3.1403 5.2011 3.3058 3.0213 2.2120 3.4522 3.0342 1.3851 2.2475 2.7433 3.2354 7.9804 1.6144 6.5944 2.0511 5.0669 4.9739 4.7260 3.0301 4.2504 3.3900 3.0242 7.3808 5.5288 5.3360 3.4861 3.9528 4.5235 3.0255 6.9574 5.1400 6.7309 3.0280 6.2394 6.6645 4.6443 5.6523 6.9352 1.3153 3.9613 3.7568 1.2029 1.1469 1.6445 2.3194 1.3482 1.6055 6.6440 4.7653 1.3814 6.2276 2.0076 5.8778 1.6272 4.9385 3.8571 2.5101 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