Gaussian 09 GINC-KIMIK2103 CBGUSER 000119251 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,9,11,15,7,20,19,16,12,10,18,14,17,13,8,5,6,4,1,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s1s9;s2s10;s3s10;s13;s12;s4s14s15;s5s14;s17;s3s18;s6s18;s19;s20;s21s22;s4;s6;s7;s8;s9;s9;s11;s11;s15;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7043.inp" -scrdir="/scratch/" chk=000119251.chk nprocshared=8 mem=21GB #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 000119251 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 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 17 18 18 19 20 21 21 22 22 23 24 24 24 25 25 25 8 11 8 12 13 19 16 24 17 20 25 8 9 10 26 27 11 28 29 12 13 30 31 15 14 16 17 16 32 18 19 20 21 22 23 33 23 34 35 36 37 38 39 40 41 1.4404 1.4313 1.4454 1.3701 1.3693 1.3726 1.3633 1.4259 1.2222 1.3623 1.4261 1.5349 1.5112 1.4866 1.0948 1.0956 1.5133 1.097 1.093 1.3876 1.3864 1.0954 1.0935 1.3826 1.3975 1.4062 1.4717 1.3953 1.0851 1.471 1.3944 1.3973 1.3963 1.395 1.3954 1.0868 1.3951 1.0869 1.0861 1.0934 1.0945 1.0948 1.0934 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 16 20 8 8 8 9 9 10 1 1 1 2 2 7 7 7 7 11 11 28 7 7 12 1 1 1 9 9 30 2 2 10 3 3 10 13 13 16 12 12 16 4 4 14 5 5 14 17 17 19 3 3 18 6 6 18 19 19 23 20 20 23 21 21 22 4 4 4 36 36 37 6 6 6 39 39 40 1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 11 12 19 24 25 9 10 26 10 26 26 2 7 27 7 27 27 11 28 29 28 29 29 12 13 13 9 30 31 30 31 31 10 15 15 10 14 14 16 17 17 16 32 32 14 15 15 14 18 18 19 20 20 18 21 21 18 22 22 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.4835 104.7168 118.3199 116.988 117.0265 103.4299 99.7983 112.5234 116.7859 113.5505 109.7649 111.5763 107.7432 107.4479 109.9415 108.446 111.6862 103.2674 108.8366 115.1738 108.8525 112.4804 108.0235 109.3574 130.1305 120.4555 105.9532 108.3026 109.6756 111.6036 112.6107 108.5846 113.9292 123.8706 122.199 117.8455 124.0022 118.1494 121.1077 118.4711 120.4199 118.0227 120.8283 121.1488 122.5291 117.4114 120.059 121.7033 121.6445 116.6522 118.7078 120.7678 120.5244 123.8385 116.4745 119.687 122.7657 117.7008 119.5335 120.0022 120.4759 119.5219 120.1547 120.4287 119.4166 120.0983 119.9439 119.9578 108.288 109.8431 111.595 108.6287 108.7038 109.7155 108.2786 109.8547 111.5782 108.6294 108.7075 109.7257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 11 11 11 8 8 8 12 12 12 8 8 19 19 13 13 24 24 16 16 16 25 25 20 20 20 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 9 9 26 26 7 7 7 28 28 28 29 29 29 7 7 13 13 7 7 12 12 2 2 10 10 3 3 10 10 13 13 17 17 13 13 16 16 12 12 32 32 5 5 14 14 17 17 20 20 17 17 19 19 3 3 18 18 6 6 18 18 19 19 33 33 20 20 34 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 11 11 11 8 8 8 12 12 13 13 19 19 16 16 24 24 24 20 20 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 7 27 9 30 31 1 7 27 10 15 10 14 18 21 14 15 36 37 38 18 22 39 40 41 1 2 27 1 2 27 1 2 27 11 28 29 11 28 29 11 28 29 12 13 12 13 12 13 1 30 31 1 30 31 1 30 31 2 15 2 15 3 14 3 14 16 32 16 32 16 17 16 17 4 15 4 15 5 18 5 18 4 14 4 14 19 20 19 20 3 21 3 21 6 22 6 22 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35 113.2794 -7.4917 -127.973 25.953 -93.9074 147.7479 -105.0463 14.4319 136.8028 -8.059 172.3403 179.4908 -1.1397 0.6745 -179.4072 90.0025 -90.2317 -167.4832 74.032 -47.8763 90.005 -89.9201 -167.7505 73.7627 -48.1553 -13.7289 -135.5199 104.0484 107.0298 -14.7612 -135.1929 -136.667 101.5419 -18.8897 28.2617 -87.2832 151.2797 -80.1921 164.263 42.8259 150.5168 34.9719 -86.4652 9.7507 -173.0349 120.3118 -62.4738 -108.6165 68.5979 -33.9636 83.7138 -153.8574 81.5699 -160.7526 -38.3238 -158.7517 -41.0743 81.3545 -1.6061 178.0021 -179.1356 0.4726 1.5365 -177.8707 178.4875 -0.9197 179.8196 -0.335 0.251 -179.9036 -178.6946 0.8893 0.6731 -179.743 179.7957 0.036 0.2199 -179.5398 179.8615 -0.1693 -0.5516 179.4175 179.7319 -0.4963 -0.1129 179.6589 179.7267 -0.2123 -0.2425 179.8185 -0.0034 -179.9192 179.9357 0.0199 0.0166 179.9404 -179.9212 0.0026 -179.9513 0.0592 -0.0294 179.981 179.9121 -0.1254 -0.0155 179.947 0.0166 -179.9836 -179.9937 0.006 0.006 -179.9938 -179.9569 0.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14334 LenP2D= 45406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.59D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00340 0.00517 0.00610 0.01134 0.01271 0.01612 0.01730 0.01793 0.01836 0.01957 0.02005 0.02122 0.02129 0.02145 0.02151 0.02159 0.02179 0.02212 0.02224 0.02238 0.02412 0.02714 0.03043 0.03509 0.03945 0.04348 0.04734 0.05023 0.05179 0.05353 0.05512 0.05754 0.05960 0.06931 0.07362 0.08200 0.09052 0.09855 0.10238 0.10525 0.10808 0.10883 0.11259 0.11685 0.14940 0.15797 0.15890 0.15927 0.15983 0.16001 0.16022 0.16057 0.16254 0.16374 0.17782 0.20508 0.21796 0.22371 0.22783 0.23587 0.23914 0.24024 0.24362 0.24694 0.24778 0.24853 0.24952 0.25082 0.25594 0.26117 0.27086 0.29816 0.29941 0.32021 0.33259 0.33656 0.34026 0.34096 0.34194 0.34232 0.34253 0.34295 0.34369 0.34426 0.34430 0.34461 0.34480 0.34783 0.35182 0.35216 0.35244 0.35449 0.35940 0.37500 0.38088 0.38903 0.39817 0.40925 0.41817 0.42207 0.43240 0.45094 0.45600 0.46135 0.46276 0.46660 0.46777 0.47524 0.48062 0.49114 0.50244 0.51247 0.51693 0.60155 0.86450 0.92968 RFO step: Lambda=-8.47608159D-08. 1 2 0.00088766 0.00000097 0.00000102 0.00000040 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.69875 2.82615 2.89062 2.63545 2.65072 2.66526 2.65112 2.79865 2.41323 2.62556 2.78898 2.97879 2.95474 2.85995 2.08298 2.07560 2.91149 2.08619 2.08168 2.66068 2.64486 2.09112 2.07828 2.65855 2.70345 2.72943 2.80309 2.66720 2.06298 2.81801 2.70299 2.72405 2.65473 2.67820 2.66522 2.06503 2.66061 2.06614 2.06884 2.07933 2.09325 2.08282 2.08119 2.09056 2.07869 1.87133 1.87747 2.08873 2.03805 2.12419 1.80300 1.79321 1.95613 2.00157 1.94121 1.95774 1.93728 1.88763 1.88415 1.85423 1.83023 2.06913 1.79906 1.91820 1.95029 1.92209 1.97476 1.89786 1.92588 2.29282 2.06447 1.80889 1.91057 1.85284 1.96183 2.00286 1.91879 1.97344 2.16797 2.14157 2.02228 2.12616 2.13433 2.04163 2.07812 2.16308 2.06330 2.12954 2.09016 2.13539 2.02240 2.12060 2.13797 2.12003 2.02373 2.06922 2.17659 2.02605 2.11825 2.00405 2.16061 2.20691 1.97743 2.09884 2.06203 2.08489 2.13626 2.10881 2.05205 2.12166 2.10373 2.09056 2.08822 1.83167 1.91923 1.91996 1.92034 1.92243 1.94688 1.82486 1.93228 1.91858 1.92399 1.95041 1.91252 1.63528 -0.39233 -2.65112 0.65291 -1.44354 2.76934 -2.02145 0.02666 2.23146 -0.03273 3.13012 -2.97472 0.19704 -0.06461 3.10148 1.47963 -1.76560 3.08491 1.02018 -1.13072 0.59312 -2.54334 2.61512 0.54339 -1.57209 -0.01773 -2.09865 2.13271 2.06906 -0.01186 -2.06368 -2.10904 2.09322 0.04140 0.40035 -1.64825 2.52632 -1.53670 2.69788 0.58927 2.50188 0.45327 -1.65534 -0.00668 3.12901 1.93623 -1.21127 -2.11066 1.02503 -0.63848 1.42274 -2.65078 1.40738 -2.81458 -0.60491 -2.74785 -0.68663 1.52304 0.02545 -3.13705 -3.11112 0.00958 0.00581 3.11708 3.14111 -0.03080 3.13114 0.01038 0.01280 -3.10796 3.13778 -0.03125 0.02830 -3.14073 3.02744 -0.00475 -0.08525 -3.11745 2.83618 -0.24824 -0.33488 2.86389 -3.05382 -0.01492 0.06742 3.10632 -2.71350 0.26028 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0.00003 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00008 -0.00015 0.00001 0.00014 -0.00001 -0.00003 -0.00003 0.00003 0.00005 -0.00004 0.00003 -0.00018 -0.00023 -0.00005 0.00011 0.00015 0.00015 -0.00018 -0.00018 -0.00021 0.00010 0.00010 0.00004 0.00000 0.00002 0.00023 0.00028 0.00027 -0.00146 -0.00147 -0.00141 -0.00076 -0.00072 -0.00024 -0.00027 -0.00029 0.00025 0.00018 0.00007 0.00026 0.00019 0.00008 0.00021 0.00014 0.00003 -0.00019 -0.00019 -0.00022 -0.00017 -0.00016 -0.00019 -0.00022 -0.00022 -0.00025 -0.00014 0.00008 -0.00014 0.00008 -0.00006 0.00016 0.00006 0.00008 -0.00002 0.00009 0.00011 0.00002 0.00007 0.00010 0.00000 0.00003 0.00003 -0.00016 -0.00016 -0.00013 -0.00008 0.00011 0.00016 0.00009 0.00009 0.00009 0.00009 -0.00004 0.00005 -0.00009 0.00000 0.00001 0.00002 -0.00008 -0.00007 -0.00033 -0.00012 -0.00024 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00033 0.00005 0.00012 -0.00016 -0.00007 -0.00030 0.00018 -0.00005 0.00036 0.00032 0.00008 0.00004 -0.00015 -0.00012 0.00006 0.00009 -0.00008 -0.00008 -0.00005 -0.00005 -0.00007 0.00006 -0.00010 0.00003 0.00006 -0.00006 0.00006 -0.00006 0.00009 -0.00027 -0.00046 0.00004 0.00000 0.00006 -0.00001 0.00012 0.00006 0.00008 0.00025 0.00003 0.00001 0.00000 0.00001 0.00002 0.00010 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00005 0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00014 0.00008 0.00001 -0.00002 -0.00012 0.00011 -0.00004 -0.00011 0.00009 -0.00004 -0.00001 0.00008 -0.00006 -0.00009 0.00007 0.00017 -0.00015 0.00008 0.00010 -0.00007 0.00015 -0.00018 -0.00006 -0.00004 0.00006 -0.00002 0.00020 0.00013 0.00001 -0.00005 -0.00013 -0.00011 -0.00005 0.00002 0.00003 0.00002 -0.00002 0.00001 0.00002 0.00005 -0.00007 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00010 0.00004 0.00007 -0.00004 0.00010 -0.00007 0.00002 -0.00010 0.00007 0.00013 -0.00010 -0.00003 0.00000 -0.00005 0.00005 0.00009 -0.00009 0.00001 -0.00005 0.00005 0.00001 -0.00005 0.00012 -0.00021 -0.00006 0.00022 -0.00002 -0.00004 -0.00016 0.00009 -0.00003 -0.00009 0.00022 0.00008 -0.00002 0.00027 -0.00041 -0.00051 -0.00045 -0.00051 -0.00050 -0.00054 0.00035 0.00040 -0.00003 -0.00008 0.00018 0.00031 0.00028 0.00032 -0.00304 -0.00300 -0.00292 0.00015 -0.00008 0.00116 0.00130 0.00107 0.00042 0.00031 0.00013 0.00055 0.00044 0.00026 0.00045 0.00035 0.00016 -0.00070 -0.00095 -0.00090 -0.00075 -0.00101 -0.00096 -0.00078 -0.00104 -0.00099 -0.00026 -0.00012 -0.00011 0.00003 -0.00009 0.00004 0.00069 0.00093 0.00061 0.00091 0.00115 0.00084 0.00082 0.00106 0.00074 -0.00006 -0.00010 -0.00017 -0.00022 0.00012 0.00016 0.00026 0.00031 -0.00003 0.00002 0.00002 0.00008 -0.00015 -0.00020 -0.00020 -0.00025 0.00003 -0.00001 0.00008 0.00004 0.00041 0.00034 0.00036 0.00029 0.00006 0.00009 0.00001 0.00004 -0.00032 -0.00045 -0.00026 -0.00039 0.00000 -0.00014 0.00010 -0.00004 -0.00013 0.00011 -0.00025 -0.00001 -0.00006 -0.00005 0.00007 0.00008 0.00023 0.00021 0.00002 0.00000 -0.00006 0.00005 -0.00007 0.00004 0.00001 -0.00009 0.00003 -0.00007 2.69883 2.82589 2.89016 2.63549 2.65072 2.66532 2.65112 2.79877 2.41329 2.62563 2.78924 2.97882 2.95476 2.85995 2.08298 2.07562 2.91159 2.08617 2.08169 2.66069 2.64485 2.09114 2.07831 2.65853 2.70341 2.72943 2.80307 2.66721 2.06299 2.81800 2.70303 2.72412 2.65471 2.67822 2.66521 2.06503 2.66060 2.06615 2.06883 2.07934 2.09325 2.08282 2.08116 2.09057 2.07870 1.87147 1.87755 2.08874 2.03803 2.12407 1.80311 1.79316 1.95602 2.00166 1.94116 1.95773 1.93736 1.88758 1.88406 1.85430 1.83041 2.06898 1.79914 1.91830 1.95022 1.92223 1.97457 1.89780 1.92584 2.29288 2.06445 1.80908 1.91070 1.85285 1.96178 2.00273 1.91868 1.97339 2.16799 2.14160 2.02230 2.12614 2.13434 2.04166 2.07817 2.16301 2.06328 2.12957 2.09014 2.13536 2.02245 2.12059 2.13787 2.12007 2.02379 2.06918 2.17669 2.02598 2.11827 2.00395 2.16068 2.20704 1.97734 2.09880 2.06202 2.08484 2.13632 2.10890 2.05196 2.12167 2.10368 2.09061 2.08823 1.83161 1.91935 1.91975 1.92028 1.92265 1.94686 1.82482 1.93212 1.91867 1.92396 1.95032 1.91274 1.63536 -0.39235 -2.65085 0.65251 -1.44405 2.76889 -2.02196 0.02617 2.23092 -0.03238 3.13053 -2.97475 0.19696 -0.06442 3.10179 1.47992 -1.76529 3.08187 1.01718 -1.13364 0.59327 -2.54342 2.61628 0.54469 -1.57102 -0.01731 -2.09834 2.13284 2.06961 -0.01142 -2.06343 -2.10859 2.09357 0.04156 0.39966 -1.64921 2.52542 -1.53745 2.69687 0.58831 2.50109 0.45223 -1.65633 -0.00694 3.12889 1.93612 -1.21124 -2.11075 1.02507 -0.63780 1.42367 -2.65016 1.40829 -2.81343 -0.60407 -2.74704 -0.68557 1.52378 0.02539 -3.13715 -3.11129 0.00936 0.00592 3.11724 3.14138 -0.03049 3.13111 0.01040 0.01282 -3.10788 3.13763 -0.03144 0.02810 -3.14097 3.02748 -0.00476 -0.08517 -3.11740 2.83659 -0.24790 -0.33452 2.86418 -3.05377 -0.01483 0.06743 3.10636 -2.71382 0.25983 0.37130 -2.93823 -0.22439 2.89032 3.07078 -0.09770 0.28875 -2.85806 -3.01705 0.11934 3.13095 -0.00930 0.01465 -3.12560 3.07436 -0.02903 -0.06267 3.11712 0.04959 -3.13144 -3.09339 0.00876 -0.02559 -3.12780 3.07625 -0.02596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.005315 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790351e-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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 17 18 18 19 20 21 21 22 22 23 24 24 24 25 25 25 8 11 8 12 13 19 16 24 17 20 25 8 9 10 26 27 11 28 29 12 13 30 31 15 14 16 17 16 32 18 19 20 21 22 23 33 23 34 35 36 37 38 39 40 41 1.4281 1.4955 1.5297 1.3946 1.4027 1.4104 1.4029 1.481 1.277 1.3894 1.4759 1.5763 1.5636 1.5134 1.1023 1.0984 1.5407 1.104 1.1016 1.408 1.3996 1.1066 1.0998 1.4068 1.4306 1.4443 1.4833 1.4114 1.0917 1.4912 1.4304 1.4415 1.4048 1.4172 1.4104 1.0928 1.4079 1.0934 1.0948 1.1003 1.1077 1.1022 1.1013 1.1063 1.1 -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 = 0.0001|-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 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 8 8 13 16 20 8 8 8 9 9 10 1 1 1 2 2 7 7 7 7 11 11 28 7 7 12 1 1 1 9 9 30 2 2 10 3 3 10 13 13 16 12 12 16 4 4 14 5 5 14 17 17 19 3 3 18 6 6 18 19 19 23 20 20 23 21 21 22 4 4 4 36 36 37 6 6 6 39 39 40 1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 11 12 19 24 25 9 10 26 10 26 26 2 7 27 7 27 27 11 28 29 28 29 29 12 13 13 9 30 31 30 31 31 10 15 15 10 14 14 16 17 17 16 32 32 14 15 15 14 18 18 19 20 20 18 21 21 18 22 22 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.2192 107.5712 119.6756 116.7716 121.707 103.3043 102.7432 112.0778 114.6812 111.2229 112.17 110.9982 108.1534 107.9538 106.2397 104.8645 118.5525 103.0785 109.9048 111.7434 110.1275 113.1452 108.7393 110.345 131.3688 118.2854 103.6416 109.4674 106.1599 112.4047 114.7556 109.9387 113.0699 124.2154 122.7029 115.8679 121.8201 122.2884 116.977 119.0674 123.9354 118.2183 122.0134 119.7576 122.3488 115.8751 121.5016 122.4969 121.4688 115.951 118.5576 124.7096 116.0841 121.3667 114.8234 123.7938 126.4463 113.2986 120.2544 118.1455 119.4556 122.3988 120.8262 117.574 121.5624 120.5351 119.7802 119.6462 104.9467 109.9639 110.0055 110.0274 110.1471 111.5479 104.5567 110.7112 109.9265 110.2368 111.7503 109.5795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 11 11 8 8 8 12 12 12 8 8 19 19 13 13 24 24 16 16 16 25 25 20 20 20 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 9 9 26 26 7 7 7 28 28 28 29 29 29 7 7 13 13 7 7 12 12 2 2 10 10 3 3 10 10 13 13 17 17 13 13 16 16 12 12 32 32 5 5 14 14 17 17 20 20 17 17 19 19 3 3 18 18 6 6 18 18 19 19 33 33 20 20 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 11 11 11 8 8 8 12 12 13 13 19 19 16 16 24 24 24 20 20 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 7 27 9 30 31 1 7 27 10 15 10 14 18 21 14 15 36 37 38 18 22 39 40 41 1 2 27 1 2 27 1 2 27 11 28 29 11 28 29 11 28 29 12 13 12 13 12 13 1 30 31 1 30 31 1 30 31 2 15 2 15 3 14 3 14 16 32 16 32 16 17 16 17 4 15 4 15 5 18 5 18 4 14 4 14 19 20 19 20 3 21 3 21 6 22 6 22 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 93.6947 -22.4788 -151.8981 37.4092 -82.7085 158.6715 -115.8203 1.5277 127.8533 -1.8755 179.3429 -170.4389 11.2896 -3.7017 177.7016 84.7767 -101.1617 176.7526 58.452 -64.7853 33.9835 -145.7228 149.8351 31.1337 -90.0743 -1.0159 -120.2439 122.1954 118.5484 -0.6796 -118.2403 -120.8392 119.9328 2.3721 22.9386 -94.4381 144.7477 -88.0465 154.5769 33.7627 143.347 25.9704 -94.8439 -0.3829 179.279 110.9375 -69.4006 -120.9319 58.73 -36.5824 81.5168 -151.8783 80.637 -161.2638 -34.6589 -157.4404 -39.3412 87.2637 1.4579 -179.7395 -178.2539 0.5487 0.3327 178.5953 179.9726 -1.7647 179.4011 0.5947 0.7334 -178.0731 179.7814 -1.7902 1.6212 -179.9504 173.4598 -0.2724 -4.8845 -178.6167 162.5012 -14.223 -19.187 164.0888 -174.9713 -0.8549 3.863 177.9793 -155.4721 14.9131 21.2887 -168.3262 -12.8563 165.6111 175.9371 -5.5955 16.5512 -163.761 -172.8496 6.8382 179.3932 -0.53 0.8349 -179.0882 176.1345 -1.6754 -3.5919 178.5981 2.8447 -179.4207 -177.2346 0.5 -1.467 -179.2047 176.2546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.1996999999998 AuxInfo=1/0/N:25,24,23,22,21,9,11,15,7,20,19,16,12,10,18,14,17,13,8,5,6,4,1,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s1s9;s2s10;s3s10;s13;s12;s4s14s15;s5s14;s17;s3s18;s6s18;s19;s20;s21s22;s4;s6;s7;s8;s9;s9;s11;s11;s15;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386466 0.000000 5.025885 4.668831 0.000000 6.539034 4.784562 4.869813 0.000000 7.635237 6.341495 4.091398 2.605806 0.000000 9.377357 8.455555 4.861642 5.219446 2.613743 0.000000 2.403760 2.440979 2.985234 5.602200 6.150462 7.633846 0.000000 1.440393 1.445420 4.384565 5.836709 6.958259 8.763745 1.534872 0.000000 2.351502 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0.51688 0.25491 0.51627 0.23950 0.52020 0.27141 0.51680 0.25421 0.9525 -4.4312 0.4748 4.5573 -148.9249 -131.6399 -140.4013 -0.3988 4.1510 -4.4882 -8.6028 8.6821 -0.0793 -0.3988 4.1510 -4.4882 162.7653 -21.2655 3.0966 -4.9996 -52.3034 59.4804 -17.4230 4.3896 -25.7437 9.6796 -7807.1167 -2899.5503 -469.3844 -6.7490 4.6408 -111.3682 -85.1326 -24.5239 11.0102 -1617.5280 -1333.2153 -593.0822 44.0381 -0.3368 40.2629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:25,24,23,22,21,9,11,15,7,20,19,16,12,10,18,14,17,13,8,5,6,4,1,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s1s9;s2s10;s3s10;s13;s12;s4s14s15;s5s14;s17;s3s18;s6s18;s19;s20;s21s22;s4;s6;s7;s8;s9;s9;s11;s11;s15;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438225 0.000000 5.265553 4.710187 0.000000 6.908064 4.858623 4.961895 0.000000 8.040415 6.532330 4.137087 2.860101 0.000000 9.969632 8.688677 4.984579 5.579326 2.995386 0.000000 2.434541 2.484590 3.014477 5.721095 6.298206 7.804456 0.000000 1.428114 1.529652 4.482952 6.031020 7.223619 9.043683 1.576305 0.000000 2.386885 3.508748 3.412425 6.608876 6.858135 8.332380 1.563583 2.462496 0.000000 3.388451 2.337994 2.374771 4.233452 4.880534 6.654791 1.513422 2.414049 2.590652 0.000000 1.495535 3.192857 4.636318 6.788976 7.479067 9.353451 2.430797 2.353858 1.540693 3.236573 0.000000 3.339613 1.394619 3.665501 3.671177 5.142306 7.328887 2.398854 2.360685 3.486433 1.407969 3.554807 0.000000 4.701865 3.630270 1.402699 3.757760 3.673916 5.278430 2.655024 3.802518 3.409983 1.399599 4.274884 2.410153 0.000000 5.719609 4.221075 2.475939 2.494543 2.422076 4.559977 3.938278 4.817666 4.698917 2.478839 5.326979 2.831399 1.430602 0.000000 4.612772 2.476022 4.232764 2.385067 4.403961 6.898045 3.746158 3.725852 4.745562 2.470218 4.742804 1.406846 2.831725 2.491719 0.000000 5.644513 3.730367 3.758800 1.402914 3.002184 5.573237 4.330210 4.746976 5.224033 2.835568 5.491235 2.418488 2.451008 1.444350 1.411420 0.000000 7.083345 5.700797 2.892991 3.025185 1.277026 3.136059 5.166347 6.214086 5.770061 3.814766 6.539998 4.313637 2.511740 1.483331 3.870862 2.584278 0.000000 7.490676 6.421327 2.476949 4.467063 2.417189 2.527438 5.317232 6.617157 5.807344 4.241316 6.860023 5.108682 2.850466 2.521895 4.995066 3.870529 1.491225 0.000000 6.672040 5.996807 1.410393 5.240067 3.650968 3.759591 4.414049 5.872979 4.750828 3.672062 5.982418 4.836137 2.432220 2.865352 5.120779 4.302772 2.511771 1.430360 0.000000 8.898966 7.846819 3.750660 5.481233 2.994785 1.389386 6.681455 8.021882 7.116555 5.666555 8.228446 6.531198 4.283850 3.879065 6.339746 5.128671 2.598025 1.441506 2.436603 0.000000 7.395785 7.062900 2.371996 6.639072 4.843917 4.229762 5.143013 6.694669 5.244021 4.736966 6.619557 6.021945 3.671146 4.264814 6.453767 5.699852 3.820234 2.500947 1.404822 2.850915 0.000000 9.456541 8.694756 4.197327 6.829236 4.352236 2.344486 7.186183 8.647205 7.451458 6.408723 8.699859 7.455237 5.085798 4.996075 7.460384 6.344837 3.861516 2.478946 2.789155 1.417243 2.447282 0.000000 8.792862 8.356963 3.668276 7.318557 5.106621 3.659987 6.532472 8.071298 6.638674 6.025325 7.990166 7.240863 4.843875 5.148753 7.508521 6.580791 4.333457 2.866268 2.414935 2.456802 1.410374 1.407936 0.000000 7.570539 5.742535 5.710769 1.480984 2.963965 5.893572 6.605449 6.914460 7.230978 5.142267 7.258588 4.603975 4.607351 3.320411 3.350444 2.456260 3.544131 5.028366 5.888743 5.915205 7.241250 7.255329 7.823434 0.000000 10.057481 8.464411 5.446301 4.877175 2.796011 1.475866 7.957715 9.021288 8.708039 6.680920 9.622067 7.111702 5.401662 4.443701 6.475762 5.145749 3.164323 3.104118 4.455489 2.502800 5.206435 3.660721 4.871443 5.309798 0.000000 3.199678 3.247434 3.067266 6.281069 6.671568 7.799486 1.102264 2.237378 2.215303 2.182758 3.335262 3.165604 3.029779 4.371058 4.446218 4.915524 5.460007 5.372600 4.355865 6.638315 4.902836 7.014340 6.273256 7.295018 7.975476 0.000000 2.052546 2.099583 5.193841 6.686401 7.995894 9.681329 2.312182 1.098362 3.296586 3.222937 3.263000 3.100124 4.571476 5.577099 4.384845 5.460322 6.962055 7.306671 6.546852 8.674320 7.307956 9.271386 8.672959 7.691370 9.588141 2.516559 0.000000 2.804343 4.301763 3.999190 7.625876 7.755788 8.965910 2.199746 2.996178 1.103963 3.486980 2.182439 4.431944 4.254698 5.621052 5.746478 6.228897 6.612568 6.459656 5.258240 7.685508 5.500156 7.850660 6.884149 8.299201 9.418312 2.384087 3.552569 0.000000 3.356975 4.152233 2.854875 6.392063 6.240616 7.620411 2.221351 3.378323 1.101578 2.716125 2.218426 3.783969 3.086162 4.312899 4.847522 5.044526 5.184001 5.130796 4.062305 6.382893 4.504365 6.664161 5.854214 6.880984 8.127423 2.810763 4.282982 1.792647 0.000000 2.136397 3.094502 4.626410 6.107989 6.887304 9.008525 2.876047 2.796209 2.213110 3.154377 1.106571 3.244343 4.063076 4.875745 4.196039 4.901186 6.082982 6.593711 5.903170 7.975036 6.691286 8.569877 8.004851 6.413657 9.229488 3.926911 3.828038 3.100979 2.491573 0.000000 2.088462 4.181820 5.502433 7.817803 8.420293 10.239167 3.397975 3.257145 2.236586 4.312718 1.099777 4.642637 5.285494 6.349175 5.801655 6.542510 7.498900 7.750179 6.802332 9.076493 7.299088 9.450468 8.652829 8.195847 10.590510 4.166864 4.004636 2.457336 2.802181 1.806662 0.000000 5.037360 2.779123 5.323931 2.585763 5.092253 7.703112 4.586791 4.240558 5.579536 3.463340 5.347954 2.190735 3.922974 3.475712 1.091681 2.171034 4.751719 5.971798 6.188758 7.266507 7.534020 8.445900 8.560840 3.420330 7.137883 5.301239 4.780453 6.571148 5.772411 4.747241 6.356602 0.000000 7.011536 7.012493 2.555535 7.306537 5.761584 5.321190 4.838870 6.414457 4.761879 4.763047 6.217730 6.137748 3.956698 4.841515 6.786899 6.229425 4.663576 3.474987 2.162746 3.942880 1.092765 3.450763 2.198836 7.945767 6.267620 4.503409 6.982859 4.822948 4.073575 6.448023 6.793535 7.877431 0.000000 10.549871 9.757968 5.290017 7.623837 5.024457 2.492070 8.274070 9.732768 8.532486 7.486298 9.782958 8.502154 6.152506 5.969653 8.439244 7.267581 4.733638 3.452989 3.881764 2.153730 3.445991 1.093354 2.188426 7.982215 3.852869 8.076618 10.341756 8.908000 7.730465 9.640817 10.518936 9.394098 4.370829 0.000000 9.480477 9.231788 4.542993 8.410794 6.172269 4.512706 7.254558 8.819592 7.242157 6.908132 8.641193 8.180110 5.806120 6.210164 8.531208 7.648037 5.424830 3.960927 3.411569 3.444060 2.172896 2.169262 1.094781 8.900381 5.781594 6.916918 9.385226 7.348700 6.457214 8.736736 9.216326 9.594999 2.539799 2.521950 0.000000 8.537721 6.587405 6.671119 2.060256 3.520701 6.239946 7.593342 7.838275 8.292178 6.119203 8.303945 5.503313 5.578481 4.237052 4.166378 3.331983 4.298496 5.756144 6.748689 6.482585 8.091717 7.865101 8.567182 1.100335 5.461749 8.241989 8.550904 9.355567 7.965904 7.457765 9.247191 4.043826 8.856883 8.498018 9.646575 0.000000 7.100306 5.393176 6.002120 2.130851 3.841251 6.828653 6.481475 6.611981 6.990524 5.117961 6.792583 4.419205 4.827825 3.744869 3.220649 2.737483 4.248245 5.709184 6.381623 6.715600 7.725459 7.996362 8.430564 1.107699 6.348420 7.295550 7.430941 8.087137 6.700936 5.863143 7.669051 3.126508 8.322759 8.781872 9.489953 1.809023 0.000000 7.834591 6.219508 5.362488 2.127200 2.233084 5.153483 6.692812 7.222147 7.169316 5.235325 7.329105 4.978975 4.465135 3.160011 3.905180 2.781398 3.005178 4.412686 5.349773 5.185269 6.630077 6.484887 7.100839 1.102181 4.767787 7.354498 8.069255 8.214497 6.661600 6.490472 8.228598 4.218600 7.390390 7.171206 8.155256 1.805816 1.827187 0.000000 11.132064 9.499187 6.482525 5.783642 3.808637 2.051375 9.008861 10.067864 9.779745 7.749351 10.715800 8.160042 6.482186 5.531790 7.488019 6.168962 4.263980 4.124742 5.429400 3.298023 6.037971 4.211315 5.515245 6.164411 1.101320 8.977416 10.596575 10.463604 9.198254 10.330355 11.684453 8.095214 7.103918 4.129602 6.312078 6.171169 7.236421 5.641882 0.000000 9.490891 7.830564 5.013830 4.609133 3.019034 2.134682 7.340221 8.362966 8.236493 6.107603 9.187577 6.530109 4.914562 4.064358 5.969575 4.747236 3.031659 2.951539 4.158392 2.668368 4.979608 3.817828 4.833915 5.339506 1.106275 7.270166 8.837692 8.910798 7.768359 8.877735 10.191512 6.642145 5.972505 4.175349 5.772180 5.548226 6.349817 4.971581 1.810971 0.000000 9.839894 8.164066 5.553185 4.139846 2.117865 2.120085 7.906519 8.863366 8.629666 6.526249 9.391607 6.793580 5.288592 4.124057 5.994564 4.616462 2.879608 3.299957 4.722354 3.021800 5.656600 4.323328 5.476975 4.375810 1.099997 8.070719 9.494072 9.436624 8.045814 8.885799 10.364597 6.568856 6.703488 4.610541 6.448811 4.455286 5.437107 3.819616 1.822289 1.802620 0.000000 0.3705292 0.1567499 0.1166474 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14252 LenP2D= 45003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.02D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1183.03608614828 -1182.51468913390 0.521397014382 -1182.98506931836 -0.470380184467 -1183.34189368103 -0.356824362669 -1183.38499880684 -0.043105125804 -1183.40749314934 -0.022494342502 -1183.40924165352 -0.001748504183 -1183.40960879978 -0.000367146257 -1183.40963331283 -0.000024513050 -1183.40963631528 -0.000003002455 -1183.40937869805 0.000257617238 -1183.40937951054 -0.000000812493 -1183.40937939289 0.000000117647 -1183.40937963202 -0.000000239128 -1183.40937964698 -0.000000014961 -1183.40937964782 -0.000000000835 -1183.40937964812 -0.000000000307 -1183.40937964817 -0.000000000045 -1183.40937964819 -0.000000000023 -1183.40937965 19 1.180057398386e+03 -7.237532109671e+03 2.638424136362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74759311e-01 -1.74338308e+00 1.86789334e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 6 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 -0.024426238 0.010149417 0.010261502 -0.012209355 0.008737245 0.003901222 -0.009701201 -0.013266275 0.001623273 0.007617448 0.016334347 0.023213405 0.039676142 0.060314503 -0.008477571 0.009881820 0.010705127 -0.026474621 0.008226885 0.004347964 0.007702295 -0.033341545 -0.025376992 0.016969955 0.001636911 -0.020759053 -0.003533044 0.006544454 -0.014379215 0.000087173 0.012451554 -0.005251762 -0.024525760 0.016377479 0.013148803 -0.003507124 -0.024913020 0.015349551 0.003473187 0.029900235 -0.005473168 -0.006401030 -0.007129839 0.014782441 0.001682326 -0.020003545 -0.002869405 -0.000428307 -0.025585628 -0.031570454 0.005008165 -0.018356871 0.019571868 0.004213870 0.021013971 -0.021617033 -0.002260305 0.010589217 -0.019095255 0.003066227 -0.007305881 -0.016235119 0.001853816 0.011897692 -0.007139472 -0.002048501 -0.001709805 -0.005019873 -0.000485398 0.004681358 0.007104282 -0.015234551 0.005922451 0.009803429 0.012409747 -0.001669990 -0.005270940 0.004247658 -0.007258394 0.006920287 0.001827354 -0.001259380 -0.006179451 0.001994193 0.006031010 0.000068997 0.000209370 0.006707628 0.002804828 -0.007664193 -0.005545865 -0.001967210 -0.002698586 -0.000939136 0.005299066 -0.000041983 -0.005469313 -0.002495513 0.001071822 0.005303108 0.003139041 -0.001237144 0.001756742 -0.005572311 0.000167711 0.003800206 0.002443098 0.002755295 -0.008892404 0.002707416 -0.005351005 0.003601050 -0.004643072 -0.005076211 0.000303955 0.003889626 -0.003585287 0.006892108 -0.005878062 0.005971500 -0.005096015 0.002438302 0.005319553 0.060314503 0.013035548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1183.45162893525 -1183.45172890505 -0.000099969801 -1183.45172630501 0.000002600042 -1183.45173008575 -0.000003780739 -1183.45188022387 -0.000150138125 -1183.45187950757 0.000000716307 -1183.45188080895 -0.000001301382 -1183.45188097469 -0.000000165739 -1183.45188107989 -0.000000105201 -1183.45188108119 -0.000000001306 -1183.45188108141 -0.000000000218 -1183.45188108144 -0.000000000030 -1183.45188108149 -0.000000000047 -1183.45188108 13 1.177997792930e+03 -7.147116830393e+03 2.594547382074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.838392 -18.804766 -18.794324 -18.789562 -18.776874 -18.744611 -10.016289 -9.997078 -9.994874 -9.992027 -9.984966 -9.982853 -9.982035 -9.959386 -9.944594 -9.937628 -9.935964 -9.933137 -9.932877 -9.929234 -9.926978 -9.921742 -9.917799 -9.916552 -9.912505 -1.023982 -1.002968 -0.970649 -0.956710 -0.954114 -0.937783 -0.806232 -0.791391 -0.753645 -0.722716 -0.715446 -0.697251 -0.691307 -0.679051 -0.638938 -0.628380 -0.608189 -0.597875 -0.568286 -0.559200 -0.536493 -0.535842 -0.518948 -0.504835 -0.490858 -0.472047 -0.464327 -0.461327 -0.451209 -0.440449 -0.431548 -0.425434 -0.422030 -0.420878 -0.407711 -0.400796 -0.395688 -0.393754 -0.387827 -0.378988 -0.377891 -0.368602 -0.361245 -0.354820 -0.353729 -0.346784 -0.339733 -0.337360 -0.331641 -0.330006 -0.316785 -0.308590 -0.305044 -0.293706 -0.292889 -0.272380 -0.262435 -0.244937 -0.239341 -0.224579 -0.219129 -0.210081 -0.200157 -0.198181 -0.096907 -0.058953 -0.047030 -0.037058 0.003627 0.030760 0.033664 0.045338 0.048755 0.058265 0.073304 0.083234 0.091602 0.093474 0.096525 0.105757 0.114569 0.119982 0.122380 0.126596 0.131614 0.132732 0.137722 0.142337 0.151385 0.158563 0.162005 0.164136 0.169203 0.179360 0.181844 0.189757 0.193520 0.196827 0.199709 0.202069 0.207380 0.210880 0.212708 0.218283 0.227240 0.231323 0.236863 0.240127 0.244470 0.253575 0.255167 0.260127 0.267316 0.272016 0.279811 0.291208 0.293150 0.299585 0.303802 0.306821 0.309181 0.313227 0.320274 0.321835 0.325360 0.337028 0.339208 0.342583 0.352237 0.354723 0.359381 0.363104 0.368975 0.371155 0.376713 0.379847 0.385011 0.389943 0.397405 0.398333 0.404500 0.413236 0.415424 0.420371 0.428125 0.434068 0.437175 0.454461 0.457514 0.473263 0.478259 0.497684 0.504960 0.509480 0.520891 0.526063 0.534228 0.549141 0.551942 0.573329 0.581242 0.589839 0.604284 0.607342 0.620373 0.627720 0.634795 0.655542 0.672195 0.677839 0.701332 0.748707 0.753230 0.759022 0.779592 0.792549 0.794596 0.821938 0.826483 0.849802 0.857885 0.867209 0.876621 0.881912 0.895016 0.906150 0.909801 0.916912 0.936299 0.939469 0.951775 0.955418 0.968346 0.978127 0.984182 0.989455 0.993737 1.000406 1.018778 1.032143 1.039624 1.063987 1.068766 1.082584 1.087001 1.095822 1.103435 1.115739 1.133231 1.142961 1.149843 1.157743 1.164718 1.175595 1.187661 1.193894 1.198477 1.209937 1.225831 1.231457 1.257195 1.284067 1.373043 1.387720 1.431350 1.455353 1.670386 1.704975 1.752522 1.757469 1.798907 1.853742 22.252614 22.413836 22.463973 22.511167 22.523312 22.531716 22.533692 22.545009 22.564625 22.584903 22.607413 22.621944 22.643766 22.653684 22.688624 22.712124 22.718599 22.764742 22.809890 41.503934 41.516396 41.551370 41.557455 41.575374 41.591274 29.114787 29.115659 29.116530 29.116753 29.117217 29.116705 15.960032 15.953593 15.955059 15.954703 15.956457 15.956384 15.953344 15.958649 15.956738 15.958171 15.952470 15.951879 15.958477 15.950752 15.955767 15.956784 15.953784 15.952835 15.953844 2.545163 2.337940 2.530573 2.494176 2.575262 2.643058 1.641166 1.667873 1.607151 1.737571 1.730130 1.700086 1.750629 1.770946 1.661376 1.656453 1.723803 1.664275 1.612026 1.680784 1.729896 1.677821 1.646084 1.621386 1.239961 1.499151 1.607176 1.595853 1.548448 1.447832 1.525477 1.365660 1.321696 1.687573 1.289176 1.401418 1.381150 1.375002 1.412327 1.375399 1.447954 1.370486 2.074051 1.441614 1.522590 1.674192 1.423540 1.410977 1.517618 1.486619 1.804286 2.135822 1.765404 1.842386 2.060335 1.793485 1.936742 2.157059 1.663237 2.009598 2.108235 1.858269 2.383200 1.784894 1.971125 1.580824 1.705246 1.766080 1.850021 2.304274 2.268534 2.056890 2.023361 2.041523 1.689461 1.662194 1.576239 1.576068 1.636515 1.532800 1.341135 1.381987 1.598639 1.596900 1.742854 1.437851 1.589992 1.611531 1.590797 1.891002 1.667024 1.813990 1.193056 1.383361 1.214223 1.408711 1.743869 1.954906 1.581029 1.670405 1.605356 1.819736 1.828865 1.477454 1.523005 1.197868 1.471183 1.601050 1.651517 1.783617 1.325384 1.513609 1.676652 1.495243 1.621276 1.625106 1.751214 1.591550 1.615288 1.665688 1.713815 1.873810 2.062888 1.885086 1.723312 1.743929 1.629531 1.808482 2.083013 1.758559 1.952751 1.945466 1.931523 1.984960 1.735027 2.185147 2.251431 2.077890 1.856847 1.872219 2.276030 2.255300 1.995299 2.450904 2.152364 2.089724 2.189343 1.864814 1.859598 1.937221 1.823218 2.015085 1.902581 2.242420 1.950302 1.791670 1.800869 2.566717 2.017495 2.170576 1.871780 2.799867 3.304841 2.830923 2.027963 2.040572 2.167933 2.340190 2.813261 2.760549 2.546433 2.467426 2.402229 2.568367 2.466410 2.235942 2.524447 2.696156 2.559357 2.567182 2.753752 2.595532 2.575856 2.705705 2.793044 2.655175 2.913909 2.822212 2.833025 2.863517 2.931002 2.783638 2.797218 2.800697 2.880029 2.846753 2.789273 2.947789 2.826127 2.907096 2.874031 2.836499 2.749501 2.729758 2.876728 2.743883 2.794435 2.825535 2.669038 2.833103 2.864526 2.865726 2.862383 2.749307 2.795298 2.887192 2.890407 2.825431 2.921194 3.014152 2.945126 2.908568 2.900530 3.217856 3.037319 3.118065 5.262302 5.280417 5.309352 5.381740 5.443765 5.366259 57.409636 57.407904 57.399841 57.402088 57.403364 57.399746 57.395988 57.407279 57.409003 57.412464 57.399150 57.405195 57.395303 57.383888 57.399787 57.393888 57.396037 57.383812 57.391311 105.845013 105.844208 105.842609 105.842346 105.841467 105.841373 1.177997792930D+03 PT15524.400S 2017-08-28T13:56:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O C 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 -0.176487 -0.186106 -0.237237 -0.240684 -0.172053 -0.250641 -0.288311 -0.127629 -0.473309 0.076141 -0.331072 0.309974 0.049949 0.025972 -0.588425 0.251844 0.045687 -0.019887 0.226796 0.284882 -0.412072 -0.408638 -0.186831 -0.525523 -0.524895 0.293592 0.237988 0.231894 0.259740 0.210345 0.234956 0.283309 0.262860 0.259015 0.239645 0.243912 0.211480 0.228213 0.244231 0.208387 0.228987 0.00000 -18.74461 -10.01629 -9.99708 -9.99487 -9.99203 -9.98497 -9.98285 -9.98203 -9.95939 -9.94459 -9.93763 -9.93596 -9.93314 -9.93288 -9.92923 -9.92698 -9.92174 -9.91780 -9.91655 -9.91250 -1.02398 -1.00297 -0.97065 -0.95671 -0.95411 -0.93778 -0.80623 -0.79139 -0.75365 -0.72272 -0.71545 -0.69725 -0.69131 -0.67905 -0.63894 -0.62838 -0.60819 -0.59788 -0.56829 -0.55920 -0.53649 -0.53584 -0.51895 -0.50483 -0.49086 -0.47205 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0.24905 0.51403 0.25603 0.51337 0.28000 0.50595 0.22536 0.51400 0.25702 0.51206 0.27318 0.50469 0.20804 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 O O O O O O C 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 -0.188447 -0.236055 -0.281829 -0.279397 -0.259390 -0.262101 -0.285528 -0.099392 -0.448446 0.068952 -0.322316 0.289218 0.057416 0.103828 -0.560283 0.199569 0.089725 0.043396 0.223676 0.228834 -0.414233 -0.389953 -0.190851 -0.517715 -0.521554 0.278782 0.252677 0.233982 0.249805 0.221309 0.241468 0.279894 0.263103 0.259539 0.236062 0.229944 0.206628 0.268689 0.228979 0.214756 0.287262 0.00000 -3.69725618e-02 -1.31936294e+00 2.26575546e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0940 -3.3535 0.0576 3.3553 -155.6094 -129.6649 -140.1759 3.2872 8.4505 -2.5766 -13.7926 12.1518 1.6408 3.2872 8.4505 -2.5766 86.6280 5.1180 5.9921 3.0804 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AuxInfo=1/0/N:25,24,23,22,21,9,11,15,7,20,19,16,12,10,18,14,17,13,8,5,6,4,1,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s1s9;s2s10;s3s10;s13;s12;s4s14s15;s5s14;s17;s3s18;s6s18;s19;s20;s21s22;s4;s6;s7;s8;s9;s9;s11;s11;s15;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000119251 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:25,24,23,22,21,9,11,15,7,20,19,16,12,10,18,14,17,13,8,5,6,4,1,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s1s9;s2s10;s3s10;s13;s12;s4s14s15;s5s14;s17;s3s18;s6s18;s19;s20;s21s22;s4;s6;s7;s8;s9;s9;s11;s11;s15;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9559.inp" -scrdir="/scratch/" chk=000119251-Freq.chk nprocshared=8 mem=21GB #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 000119251 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 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000053 0.035923 0.010845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.396711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2191.1197702152 282 664 282 89 89 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 41 41 41 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 0 324.1996999999998 AuxInfo=1/0/N:25,24,23,22,21,9,11,15,7,20,19,16,12,10,18,14,17,13,8,5,6,4,1,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s1s9;s2s10;s3s10;s13;s12;s4s14s15;s5s14;s17;s3s18;s6s18;s19;s20;s21s22;s4;s6;s7;s8;s9;s9;s11;s11;s15;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438225 0.000000 5.265552 4.710187 0.000000 6.908065 4.858623 4.961894 0.000000 8.040415 6.532330 4.137087 2.860101 0.000000 9.969632 8.688677 4.984579 5.579325 2.995386 0.000000 2.434541 2.484591 3.014477 5.721095 6.298206 7.804456 0.000000 1.428115 1.529653 4.482951 6.031020 7.223618 9.043683 1.576305 0.000000 2.386884 3.508748 3.412426 6.608876 6.858135 8.332380 1.563583 2.462496 0.000000 3.388451 2.337994 2.374771 4.233452 4.880535 6.654791 1.513422 2.414049 2.590652 0.000000 1.495536 3.192857 4.636318 6.788975 7.479066 9.353451 2.430797 2.353859 1.540692 3.236573 0.000000 3.339614 1.394619 3.665500 3.671177 5.142305 7.328886 2.398854 2.360686 3.486433 1.407969 3.554808 0.000000 4.701864 3.630269 1.402699 3.757761 3.673916 5.278431 2.655023 3.802517 3.409983 1.399599 4.274884 2.410153 0.000000 5.719609 4.221074 2.475938 2.494543 2.422076 4.559977 3.938278 4.817666 4.698917 2.478839 5.326979 2.831399 1.430602 0.000000 4.612773 2.476022 4.232764 2.385067 4.403960 6.898045 3.746159 3.725853 4.745562 2.470218 4.742805 1.406846 2.831725 2.491718 0.000000 5.644513 3.730367 3.758800 1.402913 3.002184 5.573237 4.330211 4.746976 5.224034 2.835569 5.491235 2.418488 2.451008 1.444350 1.411419 0.000000 7.083344 5.700796 2.892991 3.025185 1.277026 3.136059 5.166347 6.214085 5.770061 3.814766 6.539998 4.313636 2.511740 1.483331 3.870862 2.584278 0.000000 7.490676 6.421327 2.476949 4.467063 2.417188 2.527438 5.317232 6.617157 5.807344 4.241317 6.860023 5.108682 2.850466 2.521896 4.995067 3.870530 1.491225 0.000000 6.672040 5.996807 1.410393 5.240067 3.650967 3.759591 4.414049 5.872978 4.750828 3.672062 5.982417 4.836137 2.432220 2.865352 5.120779 4.302772 2.511770 1.430360 0.000000 8.898966 7.846819 3.750660 5.481232 2.994785 1.389386 6.681455 8.021882 7.116555 5.666555 8.228445 6.531197 4.283850 3.879065 6.339745 5.128671 2.598025 1.441505 2.436603 0.000000 7.395785 7.062900 2.371997 6.639072 4.843917 4.229762 5.143013 6.694669 5.244021 4.736966 6.619556 6.021945 3.671146 4.264815 6.453767 5.699852 3.820235 2.500948 1.404823 2.850915 0.000000 9.456541 8.694757 4.197327 6.829236 4.352236 2.344486 7.186184 8.647205 7.451459 6.408724 8.699859 7.455237 5.085799 4.996076 7.460384 6.344838 3.861517 2.478946 2.789155 1.417243 2.447282 0.000000 8.792861 8.356963 3.668276 7.318557 5.106620 3.659988 6.532472 8.071297 6.638674 6.025325 7.990165 7.240863 4.843875 5.148753 7.508521 6.580791 4.333457 2.866268 2.414935 2.456802 1.410374 1.407937 0.000000 7.570539 5.742534 5.710768 1.480984 2.963966 5.893572 6.605449 6.914459 7.230977 5.142267 7.258587 4.603974 4.607351 3.320410 3.350443 2.456259 3.544131 5.028366 5.888742 5.915205 7.241250 7.255329 7.823434 0.000000 10.057481 8.464411 5.446301 4.877175 2.796011 1.475866 7.957715 9.021287 8.708040 6.680920 9.622067 7.111701 5.401663 4.443701 6.475761 5.145749 3.164323 3.104118 4.455489 2.502800 5.206435 3.660721 4.871443 5.309798 0.000000 3.199678 3.247434 3.067266 6.281069 6.671567 7.799485 1.102264 2.237378 2.215303 2.182757 3.335263 3.165604 3.029778 4.371057 4.446218 4.915524 5.460006 5.372600 4.355865 6.638314 4.902836 7.014340 6.273255 7.295017 7.975475 0.000000 2.052546 2.099583 5.193841 6.686401 7.995893 9.681329 2.312182 1.098362 3.296586 3.222937 3.263000 3.100124 4.571475 5.577098 4.384845 5.460322 6.962054 7.306671 6.546852 8.674320 7.307956 9.271386 8.672959 7.691369 9.588141 2.516560 0.000000 2.804343 4.301763 3.999190 7.625876 7.755788 8.965910 2.199745 2.996178 1.103963 3.486979 2.182440 4.431944 4.254698 5.621052 5.746478 6.228897 6.612567 6.459657 5.258240 7.685508 5.500156 7.850660 6.884149 8.299201 9.418312 2.384087 3.552569 0.000000 3.356976 4.152233 2.854874 6.392063 6.240616 7.620410 2.221351 3.378324 1.101579 2.716125 2.218426 3.783969 3.086161 4.312899 4.847523 5.044526 5.184001 5.130796 4.062305 6.382893 4.504365 6.664161 5.854214 6.880983 8.127422 2.810764 4.282983 1.792648 0.000000 2.136397 3.094501 4.626409 6.107989 6.887303 9.008524 2.876047 2.796209 2.213110 3.154376 1.106571 3.244343 4.063075 4.875744 4.196039 4.901186 6.082981 6.593711 5.903170 7.975035 6.691286 8.569877 8.004850 6.413656 9.229487 3.926911 3.828038 3.100979 2.491573 0.000000 2.088462 4.181820 5.502433 7.817804 8.420293 10.239167 3.397975 3.257146 2.236586 4.312718 1.099778 4.642637 5.285494 6.349175 5.801656 6.542510 7.498900 7.750180 6.802333 9.076493 7.299088 9.450469 8.652829 8.195847 10.590510 4.166865 4.004636 2.457336 2.802182 1.806663 0.000000 5.037361 2.779124 5.323932 2.585764 5.092253 7.703112 4.586792 4.240559 5.579537 3.463341 5.347954 2.190736 3.922975 3.475712 1.091682 2.171034 4.751720 5.971799 6.188758 7.266507 7.534020 8.445901 8.560840 3.420330 7.137883 5.301240 4.780452 6.571149 5.772412 4.747241 6.356603 0.000000 7.011536 7.012492 2.555535 7.306536 5.761584 5.321190 4.838869 6.414456 4.761878 4.763047 6.217729 6.137747 3.956697 4.841515 6.786898 6.229425 4.663575 3.474987 2.162746 3.942880 1.092765 3.450763 2.198836 7.945766 6.267620 4.503408 6.982859 4.822947 4.073574 6.448022 6.793535 7.877431 0.000000 10.549872 9.757969 5.290018 7.623837 5.024457 2.492070 8.274070 9.732768 8.532486 7.486299 9.782958 8.502154 6.152507 5.969654 8.439244 7.267582 4.733639 3.452989 3.881765 2.153731 3.445992 1.093354 2.188426 7.982215 3.852869 8.076618 10.341756 8.908001 7.730465 9.640817 10.518937 9.394099 4.370830 0.000000 9.480477 9.231788 4.542994 8.410794 6.172269 4.512706 7.254559 8.819592 7.242157 6.908132 8.641193 8.180110 5.806120 6.210165 8.531209 7.648038 5.424830 3.960928 3.411570 3.444060 2.172897 2.169262 1.094781 8.900381 5.781593 6.916918 9.385226 7.348700 6.457215 8.736736 9.216327 9.595000 2.539800 2.521950 0.000000 8.537721 6.587405 6.671120 2.060257 3.520702 6.239946 7.593342 7.838275 8.292179 6.119204 8.303945 5.503313 5.578482 4.237052 4.166378 3.331983 4.298496 5.756144 6.748689 6.482585 8.091718 7.865101 8.567182 1.100336 5.461750 8.241989 8.550905 9.355568 7.965905 7.457765 9.247191 4.043826 8.856883 8.498019 9.646576 0.000000 7.100306 5.393176 6.002120 2.130851 3.841252 6.828653 6.481475 6.611981 6.990524 5.117961 6.792583 4.419204 4.827825 3.744869 3.220649 2.737482 4.248245 5.709184 6.381623 6.715600 7.725459 7.996362 8.430564 1.107699 6.348419 7.295550 7.430940 8.087137 6.700935 5.863142 7.669051 3.126509 8.322759 8.781872 9.489953 1.809024 0.000000 7.834592 6.219508 5.362488 2.127200 2.233085 5.153482 6.692812 7.222147 7.169316 5.235326 7.329105 4.978975 4.465135 3.160011 3.905180 2.781398 3.005178 4.412686 5.349773 5.185269 6.630077 6.484887 7.100839 1.102181 4.767787 7.354498 8.069255 8.214497 6.661600 6.490472 8.228598 4.218601 7.390389 7.171206 8.155256 1.805816 1.827187 0.000000 11.132064 9.499187 6.482525 5.783641 3.808637 2.051375 9.008861 10.067864 9.779745 7.749351 10.715800 8.160042 6.482187 5.531791 7.488018 6.168962 4.263981 4.124742 5.429400 3.298023 6.037971 4.211315 5.515245 6.164410 1.101321 8.977416 10.596575 10.463605 9.198254 10.330355 11.684453 8.095214 7.103918 4.129603 6.312078 6.171169 7.236421 5.641882 0.000000 9.490891 7.830564 5.013831 4.609132 3.019034 2.134683 7.340221 8.362966 8.236494 6.107603 9.187577 6.530108 4.914563 4.064359 5.969575 4.747236 3.031660 2.951539 4.158392 2.668368 4.979609 3.817828 4.833916 5.339506 1.106275 7.270166 8.837692 8.910798 7.768359 8.877735 10.191512 6.642145 5.972505 4.175350 5.772180 5.548226 6.349817 4.971581 1.810971 0.000000 9.839894 8.164066 5.553185 4.139845 2.117865 2.120086 7.906520 8.863366 8.629667 6.526249 9.391607 6.793579 5.288593 4.124057 5.994563 4.616461 2.879609 3.299957 4.722354 3.021800 5.656601 4.323329 5.476976 4.375810 1.099997 8.070719 9.494072 9.436624 8.045814 8.885798 10.364597 6.568856 6.703488 4.610542 6.448811 4.455286 5.437107 3.819616 1.822289 1.802619 0.000000 C19H16O6 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 0 324.1996999999998 AuxInfo=1/0/N:25,24,23,22,21,9,11,15,7,20,19,16,12,10,18,14,17,13,8,5,6,4,1,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s7;s7;s7;s1s9;s2s10;s3s10;s13;s12;s4s14s15;s5s14;s17;s3s18;s6s18;s19;s20;s21s22;s4;s6;s7;s8;s9;s9;s11;s11;s15;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3705292 0.1567499 0.1166474 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= 16653 NPrTT= 86478 LenC2= 14252 LenP2D= 45003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.02D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1183.11013055869 -1183.17630494955 -0.066174390859 -1183.15629938827 0.020005561272 -1182.89482495386 0.261474434412 -1182.89481435168 0.000010602180 -1179.86716181501 3.027652536671 -1182.94867691179 -3.081515096778 -1183.20810446690 -0.259427555107 -1183.44146113964 -0.233356672741 -1183.44736532829 -0.005904188651 -1183.45112368196 -0.003758353674 -1183.45191404289 -0.000790360930 -1183.45192810113 -0.000014058238 -1183.45193524067 -0.000007139538 -1183.45193555281 -0.000000312143 -1183.45193563925 -0.000000086442 -1183.45193564596 -0.000000006711 -1183.45193564659 -0.000000000630 -1183.45193564672 -0.000000000129 -1183.45193564676 -0.000000000037 -1183.45193565 20 1.177997455441e+03 -7.147116221014e+03 2.594547059711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 2818572288 MDV= 2022166017 LenX= 2022166017 LenY= 2022086052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489360. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 8.60D+02 1.56D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.90D+02 2.49D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.07D+00 6.35D-02. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 7.68D-04 1.61D-03. 100 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.68D-07 3.00D-05. 14 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.42D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 4.46D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.547 2.992 267.214 -8.707 -1.542 124.807 622.905 -22.390 547.106 -50.246 2.870 212.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3958.200S 2017-08-28T14:05:04.000+02:00 -18.83840 -18.80478 -18.79432 -18.78957 -18.77688 -18.74461 -10.01629 -9.99708 -9.99487 -9.99203 -9.98497 -9.98286 -9.98204 -9.95939 -9.94461 -9.93763 -9.93596 -9.93313 -9.93288 -9.92924 -9.92698 -9.92175 -9.91780 -9.91655 -9.91251 -1.02398 -1.00297 -0.97065 -0.95671 -0.95412 -0.93778 -0.80624 -0.79139 -0.75365 -0.72271 -0.71545 -0.69725 -0.69131 -0.67905 -0.63894 -0.62838 -0.60819 -0.59788 -0.56829 -0.55920 -0.53649 -0.53584 -0.51895 -0.50483 -0.49087 -0.47205 -0.46433 -0.46133 -0.45121 -0.44045 -0.43155 -0.42544 -0.42203 -0.42088 -0.40771 -0.40080 -0.39569 -0.39376 -0.38783 -0.37899 -0.37789 -0.36860 -0.36125 -0.35482 -0.35373 -0.34678 -0.33974 -0.33736 -0.33164 -0.33001 -0.31679 -0.30859 -0.30504 -0.29371 -0.29289 -0.27238 -0.26244 -0.24494 -0.23934 -0.22458 -0.21913 -0.21008 -0.20016 -0.19818 -0.09691 -0.05895 -0.04703 -0.03706 0.00363 0.03075 0.03366 0.04534 0.04875 0.05826 0.07330 0.08323 0.09159 0.09346 0.09652 0.10575 0.11457 0.11998 0.12238 0.12659 0.13161 0.13273 0.13772 0.14234 0.15138 0.15856 0.16200 0.16414 0.16920 0.17936 0.18185 0.18976 0.19351 0.19683 0.19970 0.20207 0.20737 0.21088 0.21271 0.21828 0.22723 0.23132 0.23686 0.24010 0.24447 0.25356 0.25514 0.26011 0.26730 0.27198 0.27979 0.29121 0.29313 0.29959 0.30380 0.30678 0.30918 0.31321 0.32027 0.32184 0.32535 0.33701 0.33919 0.34257 0.35224 0.35471 0.35938 0.36310 0.36898 0.37115 0.37671 0.37985 0.38498 0.38993 0.39739 0.39831 0.40450 0.41322 0.41542 0.42036 0.42812 0.43407 0.43717 0.45446 0.45752 0.47327 0.47823 0.49768 0.50495 0.50948 0.52088 0.52607 0.53424 0.54914 0.55194 0.57331 0.58124 0.58983 0.60429 0.60734 0.62036 0.62772 0.63479 0.65555 0.67220 0.67783 0.70130 0.74872 0.75321 0.75903 0.77957 0.79255 0.79460 0.82193 0.82648 0.84980 0.85788 0.86722 0.87662 0.88191 0.89501 0.90615 0.90980 0.91690 0.93630 0.93946 0.95179 0.95542 0.96835 0.97812 0.98419 0.98944 0.99372 1.00039 1.01877 1.03213 1.03961 1.06399 1.06875 1.08257 1.08698 1.09583 1.10342 1.11574 1.13323 1.14295 1.14985 1.15773 1.16471 1.17559 1.18766 1.19390 1.19849 1.20994 1.22582 1.23144 1.25716 1.28406 1.37305 1.38772 1.43133 1.45537 1.67039 1.70498 1.75253 1.75747 1.79890 1.85373 22.25261 22.41383 22.46397 22.51117 22.52331 22.53171 22.53369 22.54501 22.56462 22.58490 22.60741 22.62194 22.64376 22.65368 22.68862 22.71212 22.71860 22.76474 22.80989 41.50393 41.51639 41.55137 41.55745 41.57537 41.59127 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 O O O O O O C 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 -0.188416 -0.236009 -0.281794 -0.279391 -0.259459 -0.262131 -0.285774 -0.099385 -0.448358 0.068971 -0.322374 0.289177 0.057246 0.103946 -0.560302 0.199631 0.089813 0.043364 0.223586 0.228941 -0.414256 -0.389954 -0.190827 -0.517722 -0.521536 0.278848 0.252666 0.234002 0.249809 0.221334 0.241480 0.279889 0.263124 0.259542 0.236062 0.229953 0.206627 0.268687 0.228980 0.214745 0.287263 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 O O O O O O C C C C C C C C C C C C C C C C C C C -0.188416 -0.236009 -0.281794 -0.279391 -0.259459 -0.262131 -0.006926 0.153281 0.035454 0.068971 0.140441 0.289177 0.057246 0.103946 -0.280413 0.199631 0.089813 0.043364 0.223586 0.228941 -0.151132 -0.130411 0.045235 0.187545 0.209451 0.00000 1.09909482e-01 -1.31544479e+00 1.06584604e-02 3.25547282e+02 2.99165290e+00 2.67214157e+02 -8.70734935e+00 -1.54175919e+00 1.24806814e+02 -4.4601 -0.0008 -0.0001 0.0007 3.9029 6.4247 31.5937 41.3951 57.5586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5920 41.3425 57.5546 60.7594 90.7133 114.5413 121.6338 130.6177 151.3993 156.4297 165.1977 182.6302 217.3061 225.2982 241.9277 257.9882 267.0342 279.6421 296.2164 324.5616 336.4613 344.1299 425.6377 436.0768 455.1441 466.3796 474.8862 496.8181 527.3987 551.3428 572.4244 592.6318 600.0363 608.0429 621.6641 636.7552 657.7763 696.7411 709.4771 726.4025 744.8571 763.0158 787.3013 807.7468 817.2659 837.8891 858.4601 865.0875 876.7525 883.8153 884.8213 895.6112 904.7389 929.4698 961.5919 974.0389 1008.1878 1029.9346 1035.5351 1052.6476 1065.7869 1072.3205 1098.1063 1104.3824 1108.9843 1148.0487 1152.6938 1154.6097 1157.8625 1170.5031 1171.9118 1196.4981 1217.3941 1230.1253 1244.9543 1256.9627 1261.3237 1286.3469 1291.3016 1311.0166 1323.3964 1334.3603 1367.0714 1377.6318 1394.5911 1413.3856 1422.6082 1426.5063 1444.9665 1451.0394 1460.0857 1465.0417 1474.2790 1477.4146 1484.2349 1487.1659 1542.3322 1565.9517 1589.0800 1605.7744 1637.0479 2970.6171 2983.9043 3007.6666 3027.7425 3052.8774 3084.2809 3095.8300 3102.7966 3116.2057 3120.6327 3126.9962 3128.7555 3148.6135 3173.0743 3183.3637 3192.8189 5.0975 5.1716 5.0710 3.9689 5.6618 4.7042 3.2909 2.8520 1.8502 1.2400 1.8009 4.8005 5.2879 3.1225 4.1327 3.5297 6.6183 4.8991 6.3177 5.3020 6.7640 6.6057 6.3430 6.1570 6.2581 5.1780 6.2089 4.7748 7.3891 7.2059 5.4398 5.9031 5.2229 5.3445 5.3081 4.6520 4.3011 5.7946 4.8899 5.7945 3.5773 5.7361 2.2386 3.6211 3.5433 5.9886 3.7021 2.0745 4.0200 1.5265 2.4759 4.3251 4.7529 2.5916 3.7136 1.3206 5.8771 4.7111 2.4900 4.9302 2.3463 1.8611 2.3517 1.3348 1.2414 1.6388 1.3465 1.4158 1.4284 1.2366 1.3489 2.0503 2.4370 1.5849 2.7009 1.4105 1.9551 2.0168 5.1191 1.7837 1.4414 1.3229 5.9859 7.0431 6.4267 1.6171 2.8971 1.4250 1.2298 1.0870 1.5650 1.1484 1.6122 1.6830 1.0609 1.0961 6.7937 8.0173 9.6906 7.7909 10.1552 1.0341 1.0318 1.0665 1.0635 1.0854 1.0984 1.1002 1.1013 1.0979 1.0965 1.1054 1.1039 1.0875 1.0923 1.0990 1.0931 0.0030 0.0052 0.0099 0.0086 0.0275 0.0364 0.0287 0.0287 0.0250 0.0179 0.0290 0.0943 0.1471 0.0934 0.1425 0.1384 0.2781 0.2257 0.3266 0.3291 0.4512 0.4609 0.6771 0.6898 0.7638 0.6636 0.8250 0.6944 1.2109 1.2906 1.0502 1.2215 1.1079 1.1642 1.2086 1.1113 1.0964 1.6574 1.4502 1.8015 1.1694 1.9676 0.8175 1.3920 1.3944 2.4771 1.6075 0.9147 1.8207 0.7026 1.1421 2.0440 2.2922 1.3192 2.0231 0.7382 3.5196 2.9444 1.5732 3.2187 1.5703 1.2608 1.6708 0.9592 0.8995 1.2726 1.0541 1.1121 1.1283 0.9982 1.0915 1.7294 2.1280 1.4130 2.4664 1.3130 1.8326 1.9662 5.0292 1.8063 1.4874 1.3877 6.5911 7.8755 7.3643 1.9033 3.4544 1.7085 1.5129 1.3485 1.9657 1.4523 2.0646 2.1645 1.3770 1.4283 9.5216 11.5834 14.4176 11.8361 16.0346 5.3767 5.4126 5.6841 5.7443 5.9603 6.1565 6.2124 6.2466 6.2816 6.2913 6.3684 6.3667 6.3522 6.4796 6.5618 6.5656 0.8229 1.5740 0.0656 2.0548 1.2455 2.2412 1.5935 8.7370 1.7490 0.2173 3.4921 1.8568 2.5756 1.6368 2.2761 3.3867 0.4897 6.7407 1.7349 1.5750 5.1205 6.7020 6.0818 7.7018 7.0045 2.8189 3.0554 9.7001 24.4758 0.2849 24.8484 6.5972 1.5860 5.4541 6.7904 6.1141 25.1628 1.3383 36.1876 4.5949 13.8856 117.4599 37.4056 33.3127 20.9579 0.5163 103.8039 17.9998 39.7913 0.7190 15.5596 14.4745 31.6314 68.9674 24.4486 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