Gaussian 09 GINC-KIMIK2022 CBGUSER 000260756 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.1876999999998 0 1 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,23,22,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s4s20;s22;s21s23;s5s6s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14481.inp" -scrdir="/scratch/" chk=000260756.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 18 18 20 20 21 21 22 23 23 24 14 15 19 22 41 25 42 25 12 15 16 14 17 35 15 19 36 11 12 26 27 13 28 29 30 31 14 32 33 18 34 20 21 19 37 22 38 24 39 23 24 25 40 1.21 1.2152 1.2099 1.3583 0.9941 1.3919 0.9923 1.2083 1.492 1.439 1.3994 1.4258 1.4223 1.0243 1.4084 1.4479 1.0311 1.5311 1.5361 1.1108 1.1073 1.5346 1.1118 1.1101 1.12 1.1116 1.5167 1.1093 1.1119 1.3552 1.0985 1.4083 1.4112 1.4555 1.091 1.4035 1.0831 1.3866 1.0959 1.4141 1.4114 1.4624 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 25 12 12 15 14 14 17 15 15 19 11 11 11 12 12 26 10 10 10 13 13 28 7 7 7 10 10 30 11 11 11 14 14 32 1 1 8 2 2 7 7 7 18 8 8 20 16 16 19 3 3 9 17 17 22 17 17 24 4 4 20 22 22 24 21 21 23 5 5 6 4 5 7 7 7 8 8 8 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 41 42 15 16 16 17 35 35 19 36 36 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 8 13 13 7 9 9 18 34 34 20 21 21 19 37 37 9 18 18 22 38 38 24 39 39 20 23 23 24 25 25 23 40 40 6 23 23 112.904 111.7152 117.8156 120.5243 121.5194 126.3955 118.0734 115.5302 125.058 116.8562 118.0856 110.4566 110.3253 110.3494 109.3316 110.5302 105.7442 111.2579 110.6449 110.5117 109.5021 109.4386 105.3108 110.8465 108.1373 109.2315 110.1111 111.4547 106.9258 110.1747 109.6647 110.2156 111.8634 108.9176 105.919 122.1102 124.6899 113.1914 121.2172 123.2149 115.5668 121.2757 116.4296 122.2922 117.009 122.5447 120.4463 122.4735 122.107 115.419 116.9112 129.0034 114.0851 118.488 121.5033 120.0086 119.7772 120.274 119.9488 121.367 116.4957 122.1373 117.5197 121.4511 121.0292 121.6315 119.9815 118.387 117.9402 110.4505 131.6093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 42 42 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 35 35 14 14 35 35 19 19 36 36 15 15 36 36 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 32 32 33 33 7 7 34 34 8 8 21 21 8 8 20 20 16 16 37 37 17 17 38 38 17 17 39 39 4 4 20 20 22 22 25 25 22 22 24 24 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 25 25 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 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 14 14 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 20 23 6 23 10 30 31 10 30 31 2 9 2 9 18 34 18 34 1 13 1 13 20 21 20 21 2 7 2 7 3 18 3 18 13 28 29 13 28 29 13 28 29 7 30 31 7 30 31 7 30 31 14 32 33 14 32 33 14 32 33 1 8 1 8 1 8 19 37 19 37 22 38 22 38 24 39 24 39 3 9 3 9 4 23 4 23 23 40 23 40 24 25 24 25 21 40 21 40 5 6 5 6 0.1649 -179.8559 0.0675 -179.9663 -89.5639 31.2267 147.2499 86.1892 -153.0202 -36.997 -2.97 177.4076 -178.6784 1.6992 -177.2831 3.282 -1.6897 178.8754 0.0346 -178.9513 -179.589 1.425 -179.8612 0.2377 -0.2292 179.8697 179.4542 -0.9318 -0.6844 178.9296 -179.7016 0.1131 0.4386 -179.7467 -175.1897 62.847 -53.3994 -54.1958 -176.159 67.5945 62.2918 -59.6715 -175.9179 -176.2651 64.1203 -54.3709 62.1514 -57.4632 -175.9544 -53.8525 -173.4671 68.0417 -171.2122 65.2415 -50.9887 -48.5882 -172.1345 71.6353 66.3757 -57.1706 -173.4008 17.5293 -163.5153 139.7871 -41.2575 -103.4739 75.4815 0.7853 -178.922 -179.8133 0.4794 -179.8697 0.1935 0.0336 -179.9032 179.8545 -0.2199 -0.0433 179.8823 179.7865 -0.0009 -0.488 179.7246 -179.9836 0.0384 -0.0458 179.9762 -0.0193 179.9859 -179.9451 0.0601 179.9235 -0.0522 -0.0975 179.9268 0.0874 -179.9177 -179.9367 0.0582 179.7722 -0.2677 -0.2027 179.7574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 11699 LenP2D= 36562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.68D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00253 0.00304 0.00312 0.00362 0.01044 0.01239 0.01261 0.01274 0.01296 0.01352 0.01371 0.01412 0.01473 0.01716 0.01798 0.01844 0.01934 0.01952 0.02005 0.02016 0.02023 0.02062 0.02083 0.02087 0.02147 0.02239 0.02280 0.03483 0.03555 0.03659 0.04027 0.04181 0.04436 0.04792 0.04819 0.05269 0.05393 0.05987 0.08067 0.08258 0.09132 0.09383 0.11971 0.12093 0.12759 0.12829 0.14840 0.15756 0.15976 0.16000 0.16002 0.16004 0.16014 0.16078 0.16166 0.21169 0.21837 0.21903 0.22019 0.22076 0.22338 0.22946 0.23148 0.23559 0.23863 0.24363 0.24583 0.24668 0.24891 0.24979 0.25015 0.25017 0.25079 0.25627 0.28731 0.29014 0.29221 0.30160 0.31202 0.31626 0.32383 0.32409 0.32432 0.32526 0.32592 0.32645 0.32891 0.33279 0.33691 0.33853 0.33961 0.34679 0.35569 0.35593 0.36054 0.36525 0.37766 0.38637 0.40403 0.41227 0.41553 0.42211 0.42692 0.43650 0.43700 0.44333 0.44470 0.44946 0.47143 0.47302 0.48764 0.49028 0.49865 0.52617 0.53617 0.81339 0.97955 0.99893 1.00538 RFO step: Lambda=-5.69926270D-08. 1 2 0.00074136 0.00000029 0.00000011 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.38908 2.38474 2.38700 2.63432 1.87320 2.68214 1.87887 2.36698 2.80728 2.68522 2.63055 2.64745 2.68380 1.93298 2.64842 2.70948 1.93762 2.91639 2.91836 2.09126 2.09557 2.92024 2.09053 2.09359 2.08520 2.08885 2.90146 2.09347 2.09673 2.59654 2.06731 2.67897 2.68721 2.76305 2.05984 2.67069 2.07791 2.65123 2.05943 2.70117 2.68734 2.80066 2.06468 1.93323 1.87594 2.04626 2.11770 2.11814 2.24848 2.01662 2.01807 2.23859 2.01502 2.02954 1.94188 1.92355 1.91573 1.89355 1.91424 1.87350 1.95750 1.93263 1.91587 1.88524 1.90820 1.86163 1.96488 1.87394 1.88442 1.91147 1.93353 1.89333 1.94979 1.92625 1.90168 1.94709 1.87172 1.86392 2.15839 2.13085 1.99377 2.13984 2.15335 1.98999 2.14868 2.01025 2.12423 2.04530 2.15071 2.08717 2.09901 2.12090 2.06327 2.09759 2.21385 1.97175 2.11189 2.09203 2.07927 2.07195 2.09060 2.12063 2.10780 2.07768 2.09771 2.04995 2.13460 2.09864 2.14769 2.08620 2.04929 2.09935 1.93945 2.24438 0.00173 -3.13983 0.00045 -3.14107 -1.47805 0.62702 2.66525 1.61438 -2.56374 -0.52551 -0.02662 3.11500 -3.11903 0.02258 -3.10799 0.04103 -0.01759 3.13143 0.02467 -3.09687 -3.12339 0.03826 3.12501 -0.01778 -0.01012 3.13028 3.12365 -0.01797 -0.01016 3.13141 -3.13436 0.00644 -0.00061 3.14019 -3.11345 1.06237 -0.98852 -1.01219 -3.11956 1.11273 1.04769 -1.05968 -3.11057 3.13340 1.05001 -1.03775 1.01453 -1.06885 3.12657 -1.02688 -3.11026 1.08516 -2.97419 1.13199 -0.90939 -0.83964 -3.01664 1.22516 1.17970 -0.99731 -3.03869 0.67355 -2.48774 2.83890 -0.32239 -1.40904 1.71285 0.00467 -3.13181 3.13836 0.00188 3.13962 -0.00280 -0.00083 3.13994 -3.13948 0.00058 0.00089 3.14095 -3.14135 0.00111 -0.00470 3.13776 -3.14135 0.00021 0.00107 -3.14056 -0.00037 3.14028 -3.14039 0.00025 -3.14131 0.00079 0.00032 -3.14077 -0.00024 -3.14090 3.14086 0.00019 3.13639 -0.00512 -0.00468 3.13699 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00071 0.00070 0.00077 0.00064 0.00063 0.00070 0.00015 -0.00009 0.00018 -0.00006 0.00001 -0.00023 0.00013 0.00008 0.00004 -0.00001 -0.00020 -0.00024 0.00000 -0.00004 0.00018 0.00025 -0.00002 0.00004 0.00025 -0.00029 0.00030 -0.00025 0.00003 0.00003 0.00007 0.00007 0.00003 0.00002 -0.00004 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00011 0.00001 -0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00004 -0.00005 0.00008 0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00010 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00007 0.00008 -0.00005 -0.00002 0.00004 0.00012 0.00001 -0.00003 0.00002 0.00003 0.00007 -0.00010 -0.00009 0.00006 0.00003 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00001 0.00008 0.00001 -0.00001 0.00003 -0.00007 -0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00003 0.00012 -0.00001 0.00010 -0.00007 -0.00003 -0.00013 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00008 0.00005 0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00007 0.00004 -0.00001 -0.00006 0.00007 -0.00008 0.00002 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00012 0.00010 -0.00006 -0.00005 0.00011 -0.00001 0.00001 0.00000 -0.00014 0.00017 -0.00002 -0.00005 -0.00006 0.00004 -0.00006 -0.00020 -0.00023 -0.00022 -0.00031 -0.00034 -0.00033 -0.00044 0.00018 -0.00033 0.00029 0.00001 0.00007 -0.00010 -0.00004 0.00008 0.00037 0.00026 0.00055 0.00007 -0.00015 -0.00011 -0.00033 0.00011 -0.00051 0.00031 -0.00032 0.00007 0.00048 -0.00013 0.00028 0.00042 0.00031 0.00037 0.00040 0.00030 0.00036 0.00044 0.00034 0.00040 -0.00011 -0.00005 -0.00010 -0.00012 -0.00005 -0.00010 -0.00013 -0.00007 -0.00012 0.00064 0.00064 0.00074 0.00073 0.00073 0.00083 0.00065 0.00066 0.00075 -0.00018 -0.00047 -0.00015 -0.00044 -0.00036 -0.00065 0.00007 0.00007 0.00000 0.00000 -0.00021 -0.00023 0.00000 -0.00002 0.00019 0.00024 -0.00003 0.00002 0.00022 -0.00022 0.00022 -0.00022 0.00004 0.00004 0.00006 0.00006 0.00003 0.00003 -0.00003 -0.00002 -0.00004 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00011 0.00005 -0.00006 2.38910 2.38471 2.38702 2.63431 1.87321 2.68209 1.87887 2.36693 2.80731 2.68518 2.63059 2.64740 2.68388 1.93299 2.64845 2.70942 1.93760 2.91637 2.91836 2.09125 2.09555 2.92014 2.09055 2.09361 2.08520 2.08886 2.90142 2.09350 2.09676 2.59654 2.06730 2.67896 2.68720 2.76299 2.05984 2.67069 2.07787 2.65119 2.05943 2.70110 2.68742 2.80061 2.06466 1.93327 1.87606 2.04627 2.11768 2.11816 2.24851 2.01670 2.01796 2.23850 2.01508 2.02958 1.94182 1.92358 1.91575 1.89355 1.91424 1.87351 1.95758 1.93265 1.91586 1.88527 1.90813 1.86158 1.96487 1.87390 1.88443 1.91147 1.93356 1.89336 1.94992 1.92625 1.90178 1.94702 1.87169 1.86379 2.15837 2.13085 1.99378 2.13981 2.15334 1.99003 2.14860 2.01030 2.12426 2.04527 2.15072 2.08720 2.09904 2.12083 2.06330 2.09757 2.21379 1.97182 2.11181 2.09205 2.07932 2.07197 2.09052 2.12069 2.10781 2.07755 2.09782 2.04989 2.13455 2.09875 2.14768 2.08621 2.04929 2.09921 1.93962 2.24435 0.00168 -3.13988 0.00049 -3.14113 -1.47825 0.62679 2.66503 1.61407 -2.56408 -0.52584 -0.02706 3.11518 -3.11936 0.02288 -3.10798 0.04110 -0.01769 3.13139 0.02475 -3.09650 -3.12313 0.03880 3.12508 -0.01793 -0.01022 3.12996 3.12376 -0.01848 -0.00985 3.13109 -3.13429 0.00691 -0.00073 3.14047 -3.11303 1.06268 -0.98815 -1.01179 -3.11927 1.11309 1.04814 -1.05934 -3.11017 3.13329 1.04997 -1.03785 1.01442 -1.06890 3.12647 -1.02700 -3.11032 1.08505 -2.97355 1.13263 -0.90865 -0.83891 -3.01591 1.22599 1.18035 -0.99665 -3.03794 0.67337 -2.48820 2.83875 -0.32282 -1.40940 1.71221 0.00474 -3.13175 3.13836 0.00188 3.13941 -0.00303 -0.00083 3.13992 -3.13929 0.00082 0.00086 3.14096 -3.14113 0.00089 -0.00448 3.13754 -3.14131 0.00025 0.00113 -3.14050 -0.00034 3.14031 -3.14042 0.00023 -3.14135 0.00079 0.00027 -3.14077 -0.00023 -3.14090 3.14082 0.00015 3.13639 -0.00523 -0.00463 3.13693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.002812 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.362298e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 18 18 20 20 21 21 22 23 23 24 14 15 19 22 41 25 42 25 12 15 16 14 17 35 15 19 36 11 12 26 27 13 28 29 30 31 14 32 33 18 34 20 21 19 37 22 38 24 39 23 24 25 40 1.2642 1.262 1.2631 1.394 0.9913 1.4193 0.9943 1.2526 1.4856 1.421 1.392 1.401 1.4202 1.0229 1.4015 1.4338 1.0253 1.5433 1.5443 1.1066 1.1089 1.5453 1.1063 1.1079 1.1034 1.1054 1.5354 1.1078 1.1095 1.374 1.094 1.4176 1.422 1.4621 1.09 1.4133 1.0996 1.403 1.0898 1.4294 1.4221 1.482 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 25 12 12 15 14 14 17 15 15 19 11 11 11 12 12 26 10 10 10 13 13 28 7 7 7 10 10 30 11 11 11 14 14 32 1 1 8 2 2 7 7 7 18 8 8 20 16 16 19 3 3 9 17 17 22 17 17 24 4 4 20 22 22 24 21 21 23 5 5 6 4 5 7 7 7 8 8 8 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 41 42 15 16 16 17 35 35 19 36 36 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 8 13 13 7 9 9 18 34 34 20 21 21 19 37 37 9 18 18 22 38 38 24 39 39 20 23 23 24 25 25 23 40 40 6 23 23 110.766 107.4837 117.2422 121.3355 121.3607 128.8282 115.544 115.6269 128.2619 115.4524 116.2843 111.2615 110.2113 109.7635 108.4925 109.6781 107.3436 112.1567 110.7317 109.7713 108.0161 109.3319 106.6635 112.5796 107.369 107.9694 109.5191 110.7833 108.48 111.715 110.3663 108.9582 111.5598 107.2418 106.7948 123.6667 122.0886 114.2344 122.604 123.3781 114.018 123.1102 115.1789 121.7094 117.1873 123.2264 119.5862 120.2645 121.5184 118.2165 120.1829 126.8442 112.9729 121.0023 119.8645 119.1332 118.7141 119.7824 121.5034 120.7679 119.0421 120.1901 117.4534 122.3036 120.243 123.0538 119.5305 117.4156 120.2841 111.1225 128.5934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 41 41 42 42 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 35 35 14 14 35 35 19 19 36 36 15 15 36 36 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 32 32 33 33 7 7 34 34 8 8 21 21 8 8 20 20 16 16 37 37 17 17 38 38 17 17 39 39 4 4 20 20 22 22 25 25 22 22 24 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 22 22 25 25 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 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 14 14 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 20 23 6 23 10 30 31 10 30 31 2 9 2 9 18 34 18 34 1 13 1 13 20 21 20 21 2 7 2 7 3 18 3 18 13 28 29 13 28 29 13 28 29 7 30 31 7 30 31 7 30 31 14 32 33 14 32 33 14 32 33 1 8 1 8 1 8 19 37 19 37 22 38 22 38 24 39 24 39 3 9 3 9 4 23 4 23 23 40 23 40 24 25 24 25 21 40 21 40 5 6 5 0.0992 -179.8988 0.0258 -179.97 -84.686 35.9256 152.7074 92.4971 -146.8913 -30.1095 -1.5251 178.4763 -178.7075 1.294 -178.075 2.3506 -1.008 179.4176 1.4134 -177.4378 -178.9568 2.192 179.0499 -1.0186 -0.5796 179.3519 178.9718 -1.0297 -0.582 179.4165 -179.5854 0.3688 -0.0347 179.9195 -178.3874 60.8692 -56.6383 -57.9943 -178.7378 63.7547 60.0283 -60.7151 -178.2226 179.5303 60.1613 -59.4589 58.1285 -61.2405 179.1393 -58.8356 -178.2046 62.1752 -170.4083 64.8584 -52.1044 -48.1076 -172.841 70.1963 67.5918 -57.1416 -174.1043 38.5917 -142.5368 162.6572 -18.4713 -80.7321 98.1393 0.2676 -179.4396 179.8149 0.1076 179.8868 -0.1606 -0.0474 179.9052 -179.8789 0.033 0.051 179.963 -179.9859 0.0636 -0.2691 179.7803 -179.9859 0.012 0.0611 -179.9409 -0.0209 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,23,22,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s4s20;s22;s21s23;s5s6s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.286307 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3.875280 6.270649 2.518282 2.060314 7.763594 8.280401 2.078442 9.411293 9.804337 2.533119 3.382112 3.944301 4.779439 4.508942 6.241571 4.811432 5.227737 4.431798 3.974708 6.320525 6.674784 2.168908 3.036209 8.177328 0.000000 9.520876 2.539661 2.528801 14.086661 15.998336 16.238755 3.286909 9.774518 1.025343 5.205801 6.603297 4.534516 7.531957 8.967257 2.061705 3.742836 11.160579 3.343175 2.099790 11.885740 11.961753 13.273139 13.972882 13.325473 15.436722 4.737538 5.484780 7.217530 6.651254 4.572642 5.333813 7.295394 7.644151 4.834317 9.409331 0.000000 9.238847 5.234737 2.735416 15.008811 16.137334 16.811190 3.420938 10.239666 3.411442 5.404727 6.789053 4.663350 7.777341 9.084032 3.972852 2.154540 11.588697 1.090021 2.198431 12.613498 12.067330 13.965493 14.385308 13.462306 15.834537 5.688936 4.984441 6.835045 7.342065 5.436588 4.674271 8.080916 7.450364 2.518869 10.175372 4.260699 0.000000 4.894015 9.317529 13.080070 2.672277 5.845115 5.132985 9.643516 2.632369 11.103100 7.205908 6.120329 8.519010 4.799799 4.029926 9.916379 10.561173 2.184319 11.670930 12.000142 1.099585 3.451261 2.172445 3.455049 3.895572 4.719628 7.011983 7.505095 6.604623 6.080688 8.477169 8.922253 4.399993 5.224779 10.467287 2.290961 11.462002 12.441338 0.000000 2.207418 9.345176 12.828461 5.331594 4.726550 5.873519 8.845115 2.752198 10.946736 6.512023 5.025371 7.440827 4.321445 2.795850 9.639016 9.514192 2.179284 10.835525 11.598663 3.440864 1.089801 3.937578 3.471460 2.180346 4.698397 6.991826 6.736689 4.716692 5.091634 7.503150 7.285215 4.920215 4.738087 9.033450 3.756918 11.600746 11.440672 4.350723 0.000000 4.718421 11.694284 15.319095 4.583230 2.280768 3.941744 11.331308 4.653967 13.398201 8.985989 7.491069 9.914064 6.696805 5.165915 12.074146 12.023859 3.423336 13.346158 14.091842 3.888487 2.161739 3.418738 2.155655 1.092582 2.689584 9.391538 9.221113 7.215518 7.451299 9.900546 9.758691 7.127529 7.089199 11.534494 5.485494 14.012173 13.947679 4.988042 2.511057 0.000000 6.870941 11.465345 15.300496 0.991255 5.272373 3.726287 11.906951 4.790647 13.309459 9.482983 8.368139 10.772944 7.071171 6.183184 12.130284 12.842053 3.897135 13.945193 14.240887 2.485130 4.688515 1.976296 3.269226 4.412915 3.883091 9.263936 9.783659 8.801392 8.261063 10.676532 11.163686 6.673208 7.463491 12.745138 4.571552 13.615643 14.717509 2.282448 5.760197 5.370526 0.000000 7.904655 14.612560 18.400192 4.809042 0.994256 2.353462 14.449966 7.367757 16.426114 12.060972 10.580804 13.041038 9.667518 8.178312 15.097200 15.197166 5.963863 16.505683 17.187841 5.699751 5.103441 4.489537 3.241081 3.702172 1.962390 12.349557 12.314498 10.402346 10.466966 12.961298 12.949771 9.915577 10.050747 14.744094 7.977195 16.972732 17.129917 6.642965 5.713393 3.242305 5.800225 0.000000 0.9252745 0.0440751 0.0429378 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= 257 258 259 259 259 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17020 NPrTT= 88147 LenC2= 11647 LenP2D= 36325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 254 255 255 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1233.40684800916 -1232.97108283495 0.435765174210 -1233.82547457331 -0.854391738364 -1233.93909727357 -0.113622700256 -1234.00722826420 -0.068130990635 -1234.02653612029 -0.019307856088 -1234.02932865433 -0.002792534041 -1234.02944963158 -0.000120977248 -1234.02948168772 -0.000032056137 -1234.02942509486 0.000056592859 -1234.02942255688 0.000002537979 -1234.02942575542 -0.000003198541 -1234.02942573703 0.000000018394 -1234.02942578177 -0.000000044742 -1234.02942578484 -0.000000003071 -1234.02942578505 -0.000000000209 -1234.02942578505 0.000000000003 -1234.02942578512 -0.000000000074 -1234.02942579 18 1.229413684351e+03 -6.748248116980e+03 2.353350723039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65580677e-01 -7.11083289e-01 4.51343905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004856662 0.067248552 0.030944533 0.028096285 0.011079560 -0.060244454 -0.072436618 -0.034542732 0.009315003 0.015741392 -0.026099001 -0.012752245 -0.005586591 0.029575834 0.013833261 0.049368122 -0.048925782 -0.024085625 -0.003750475 0.001757377 0.006295867 -0.002113167 0.005799223 0.001852122 0.015256456 0.007765655 0.013484796 -0.000356813 -0.000658122 -0.003961982 0.000430614 0.002619262 0.002584974 -0.006188366 0.002882489 -0.007368215 -0.007199349 -0.002062365 -0.000700985 0.008481586 -0.072348852 -0.032936310 -0.022721981 -0.007892374 0.048818539 0.014362548 0.007425110 -0.010582855 -0.015107145 -0.006102262 -0.001674155 -0.017544530 -0.008301989 0.012264357 0.057485583 0.027142639 -0.021704641 0.003629473 0.010078239 0.004490794 -0.011578876 0.013779017 0.006752918 -0.005805460 0.003272144 0.001778525 -0.005207473 0.001935245 0.001008479 0.009207007 0.006725260 0.002837507 -0.027422351 0.032261054 0.015746508 -0.000714676 0.002749904 0.000329425 -0.000235367 0.001435678 0.002384859 0.000029495 -0.003067148 -0.002250781 -0.000514237 -0.001869336 0.000351982 -0.001854230 -0.006757019 0.007582800 -0.002092083 -0.004029735 -0.000700253 0.002252646 0.000628320 0.000527235 0.000258118 0.001624478 0.000137208 -0.000898352 -0.000168687 -0.003428873 -0.002587399 0.002248562 0.000941770 0.002607324 0.001134679 0.005502675 0.001744995 0.000590149 0.001261512 -0.003916363 -0.008354334 -0.003744975 0.002623290 -0.004834485 -0.002310511 -0.000944550 -0.003848308 -0.001748685 0.000930442 0.003318729 0.001549840 -0.000585585 -0.005214626 -0.002381944 0.072436618 0.018509891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.05248525076 -1234.05258188797 -0.000096637204 -1234.05285163092 -0.000269742952 -1234.05284372818 0.000007902735 -1234.05285270910 -0.000008980911 -1234.05285292355 -0.000000214456 -1234.05285297600 -0.000000052452 -1234.05285298554 -0.000000009535 -1234.05285298650 -0.000000000964 -1234.05285298662 -0.000000000116 -1234.05285298662 -0.000000000002 -1234.05285299 11 1.228421237583e+03 -6.711728622764e+03 2.335491377890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811541 -18.798912 -18.763370 -18.761812 -18.755532 -18.752239 -14.085745 -14.069824 -14.062249 -10.059645 -10.031679 -10.030772 -10.026285 -9.998718 -9.988745 -9.984024 -9.965291 -9.935417 -9.935261 -9.934054 -9.932684 -9.924806 -9.923229 -9.920815 -9.913866 -1.004907 -0.999909 -0.993917 -0.976179 -0.962297 -0.923289 -0.914610 -0.889670 -0.863541 -0.796383 -0.761970 -0.742488 -0.722378 -0.699805 -0.694020 -0.649530 -0.642417 -0.618140 -0.598430 -0.590070 -0.572113 -0.553112 -0.539060 -0.532171 -0.512839 -0.508439 -0.489773 -0.477277 -0.472438 -0.458831 -0.451592 -0.436231 -0.426342 -0.425023 -0.420692 -0.410227 -0.405184 -0.404226 -0.401504 -0.396006 -0.387020 -0.378087 -0.375559 -0.367452 -0.365113 -0.363193 -0.360004 -0.347101 -0.344382 -0.342607 -0.330574 -0.326596 -0.323684 -0.321665 -0.313638 -0.309548 -0.280210 -0.265253 -0.254020 -0.252007 -0.229707 -0.229097 -0.224344 -0.221536 -0.219834 -0.214889 -0.093488 -0.088943 -0.049583 -0.048740 -0.045417 0.010125 0.011971 0.023540 0.044992 0.045936 0.047398 0.061503 0.064589 0.068679 0.077582 0.088281 0.099654 0.103224 0.105638 0.110844 0.121163 0.121475 0.130728 0.137749 0.144145 0.146113 0.150559 0.151933 0.160339 0.164136 0.169429 0.170271 0.177988 0.185309 0.190144 0.192891 0.203951 0.211104 0.218605 0.223288 0.228692 0.238575 0.243590 0.244985 0.252687 0.261239 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39 40 41 42 O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240021 -0.260142 -0.243052 -0.381012 -0.457424 -0.221199 -0.146301 -0.464212 -0.399660 -0.355643 -0.355113 -0.392356 -0.574380 0.211929 0.211542 -0.081296 0.567017 -0.294276 0.147277 -0.661668 -0.372267 0.204234 0.150631 -0.276349 0.105130 0.237068 0.202223 0.243634 0.215744 0.260415 0.222703 0.223100 0.245014 0.251395 0.308075 0.360520 0.257889 0.214666 0.312076 0.285730 0.356250 0.382109 0.00000 -1.26366000e-01 -4.10365280e-01 5.09590026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3212 -1.0430 1.2952 1.6937 -234.9502 -137.6697 -146.1583 -12.0176 -8.2592 6.6804 -62.0241 35.2563 26.7678 -12.0176 -8.2592 6.6804 345.1323 -16.7790 14.0502 56.3455 246.1091 123.5915 -14.4256 -10.6431 -22.8666 0.3549 -36950.7294 -736.3955 -829.6975 7.8064 1133.0710 -245.8355 -119.4996 7.6956 -150.8666 -4649.3758 -4576.9251 -229.5100 193.0738 3.4021 -79.9533 0 -1234.052853 6.309E-9 2.071E-5 -46.113409,26.2122334,19.9011757,-8.9347823,-6.1405255,4.9667361 C01 [X(C16H17N3O6)] -0.126366 -0.4103653 0.50959 @ 0.000002762 0.000000141 0.000012531 -0.000028738 0.000027550 0.000026622 0.000000872 0.000000809 0.000002437 0.000001604 0.000018931 0.000005352 0.000046232 -0.000037575 -0.000021320 -0.000026673 0.000032196 0.000032553 -0.000016584 0.000014650 -0.000039281 -0.000057158 0.000008925 0.000015822 -0.000038889 0.000006282 -0.000026079 0.000000950 -0.000004725 0.000004245 -0.000001233 -0.000034791 0.000011897 0.000015859 0.000010043 0.000005402 -0.000002082 0.000057409 0.000006665 -0.000004592 -0.000016302 -0.000037593 0.000054593 -0.000050102 0.000004889 0.000007261 0.000002093 0.000039136 0.000046217 -0.000001267 0.000021224 -0.000019611 -0.000014675 -0.000032628 0.000035370 0.000017420 0.000009430 -0.000021332 -0.000029224 -0.000022921 0.000026796 0.000005064 -0.000011026 -0.000009810 0.000034028 0.000018623 0.000050750 -0.000053735 -0.000028431 -0.000051693 0.000019185 0.000018182 -0.000020505 -0.000007542 -0.000022754 -0.000001472 -0.000000486 0.000001027 -0.000000374 0.000001225 -0.000004408 0.000003463 0.000004871 0.000001445 0.000002502 0.000003684 -0.000004510 -0.000002233 -0.000001711 0.000001432 -0.000000949 0.000003609 0.000004392 0.000001848 -0.000006528 -0.000002444 -0.000001117 -0.000019259 -0.000000293 -0.000001665 -0.000001641 0.000000899 0.000011245 0.000001110 -0.000014477 -0.000000270 0.000009505 0.000004922 0.000004023 0.000002627 0.000001956 0.000003735 0.000010796 0.000007483 -0.000007172 -0.000009686 0.000004477 -0.000004263 -0.000011749 -0.000001850 0.000002474 0.000000070 -0.000003759 -0.000000141 0.000008774 0.000010733 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,23,22,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s4s20;s22;s21s23;s5s6s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000260756 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1876999999998 0 1 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,23,22,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s4s20;s22;s21s23;s5s6s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15290.inp" -scrdir="/scratch/" chk=000260756-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 000260756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000044 0.076424 0.026706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.506287e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.7631667096 284 668 284 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,23,22,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s4s20;s22;s21s23;s5s6s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.367045 0.000000 10.644917 4.683655 0.000000 6.722671 11.872068 15.731803 0.000000 6.913299 13.648067 17.409351 4.297303 0.000000 7.840202 13.922738 17.804585 2.770128 2.318708 0.000000 6.675336 2.354585 4.133239 12.194764 13.459901 14.030289 0.000000 2.350485 7.582185 11.196301 4.862021 6.403582 6.623345 7.478348 0.000000 8.817548 2.345788 2.339318 13.728764 15.442754 15.793912 2.367364 9.251489 0.000000 4.368746 3.380282 6.342666 9.739116 11.069701 11.571967 2.520631 4.982396 4.479675 0.000000 2.919929 4.486722 7.853245 8.520778 9.590135 10.187767 3.879142 3.714690 5.921790 1.543286 0.000000 5.298034 2.793039 5.617869 10.988636 12.053560 12.701204 1.485550 6.237455 3.728268 1.544327 2.548568 0.000000 2.453178 5.496272 8.784025 7.267002 8.681790 9.079647 5.082655 2.466984 6.919010 2.562934 1.545325 3.931012 0.000000 1.264246 6.807792 10.235638 6.204166 7.187882 7.741009 6.391026 1.400971 8.345597 3.919658 2.549740 5.094479 1.535388 0.000000 7.538325 1.261952 3.664786 12.507220 14.116311 14.505224 1.420956 8.000000 1.401486 3.277644 4.628479 2.481637 5.707489 7.080892 0.000000 7.309630 3.612825 3.648254 13.103539 14.203771 14.873055 1.392029 8.308430 2.717522 3.383553 4.732939 2.509073 5.858337 7.140695 2.452687 0.000000 2.992882 8.915054 12.603796 3.739301 5.010142 5.233769 8.830281 1.420207 10.643117 6.349188 5.000168 7.537223 3.849069 2.544545 9.370031 9.650285 0.000000 8.628540 4.144736 2.438929 14.258662 15.511528 16.117089 2.432145 9.516104 2.414556 4.585635 6.018309 3.788379 7.051819 8.399317 2.882847 1.374031 10.884139 0.000000 9.413365 3.694922 1.263148 14.633818 16.196316 16.643651 2.872978 10.034202 1.433795 5.127577 6.622179 4.358061 7.610574 9.036583 2.551206 2.459859 11.432278 1.462146 0.000000 4.386988 9.665661 13.440691 2.440553 4.851477 4.443090 9.817811 2.422091 11.456358 7.341728 6.099936 8.593356 4.847931 3.770190 10.216775 10.695588 1.417649 11.874765 12.312330 0.000000 2.916272 9.681442 13.303223 4.241800 4.111146 4.936998 9.384736 2.500464 11.371489 6.967433 5.508384 8.009571 4.588905 3.079419 10.066474 10.126509 1.422010 11.419612 12.093497 2.454075 0.000000 5.399059 11.017344 14.840527 1.394022 3.743649 3.035920 11.168887 3.732709 12.844196 8.695309 7.396183 9.905688 6.194074 4.996352 11.587686 12.038806 2.463932 13.239991 13.702972 1.413266 2.847788 0.000000 5.375467 11.665111 15.458939 2.433333 2.393117 2.466023 11.632013 4.280860 13.473568 9.176200 7.768278 10.289264 6.698412 5.307966 12.177246 12.443830 2.862332 13.703694 14.279261 2.464187 2.483349 1.429398 0.000000 4.273618 11.014946 14.701952 3.712274 2.711461 3.708270 10.776228 3.756367 12.753444 8.365480 6.899814 9.389862 5.973455 4.476478 11.440135 11.523498 2.430520 12.820515 13.492606 2.795995 1.402970 2.437161 1.422077 0.000000 6.742337 13.107472 16.935801 2.898340 1.419330 1.252551 13.086750 5.762849 14.942162 10.642372 9.216949 11.726972 8.174190 6.764452 13.637163 13.893157 4.343944 15.163184 15.752021 3.836545 3.826232 2.550263 1.482045 2.518294 0.000000 4.967348 2.866233 6.162260 9.624985 11.368661 11.657064 2.746372 5.084970 4.178557 1.106646 2.187802 2.166505 2.800628 4.268707 3.012257 3.776870 6.489032 4.780110 5.021499 7.307472 7.297488 8.698595 9.336678 8.672251 10.813537 0.000000 4.571595 4.089622 6.218121 10.035433 11.322214 11.851695 2.771330 5.265804 4.677670 1.108930 2.183766 2.183580 2.810775 4.172273 3.704823 3.192946 6.626872 4.321820 5.048216 7.633674 7.218746 8.984039 9.448936 8.618544 10.912934 1.784949 0.000000 2.543921 5.208712 8.232021 8.839685 9.412281 10.251716 4.197404 4.030967 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0.000000 3.339017 5.245617 8.755326 7.006705 8.950627 9.076980 5.273087 2.556310 6.811784 2.859181 2.192457 4.265483 1.107818 2.198810 5.630247 6.182957 3.964119 7.278289 7.636085 4.685464 4.970487 6.088134 6.805338 6.288041 8.284689 2.648834 3.234718 3.085471 2.504477 4.416445 4.821645 0.000000 2.887075 5.883883 8.622933 7.669979 9.070758 9.475851 5.162983 3.014723 6.973941 2.736949 2.175589 4.193550 1.109541 2.144386 5.893854 5.712028 4.327234 6.834273 7.490594 5.292747 5.029071 6.617928 7.116060 6.389882 8.575971 3.039188 2.525504 2.552078 3.088834 4.725512 4.443873 1.780075 0.000000 6.843170 4.456907 4.582271 12.935504 13.754188 14.558284 2.104826 8.086821 3.809338 3.415240 4.557593 2.645152 5.678944 6.831737 3.405728 1.093971 9.373246 2.159834 3.467836 10.503178 9.723746 11.805749 12.105850 11.106584 13.530944 4.079432 3.050049 4.419031 5.155951 3.596218 2.334447 6.187268 5.449894 0.000000 3.219791 7.279081 10.918254 4.850855 7.046452 6.959398 7.394598 1.022892 8.965183 4.928841 3.875281 6.270649 2.518282 2.060314 7.763594 8.280401 2.078442 9.411294 9.804338 2.533118 3.382112 3.944301 4.779438 4.508942 6.241572 4.811432 5.227737 4.431799 3.974708 6.320525 6.674785 2.168909 3.036210 8.177328 0.000000 9.520876 2.539662 2.528801 14.086662 15.998337 16.238756 3.286909 9.774519 1.025343 5.205802 6.603297 4.534517 7.531957 8.967258 2.061705 3.742836 11.160579 3.343176 2.099790 11.885740 11.961754 13.273140 13.972882 13.325473 15.436723 4.737538 5.484781 7.217530 6.651254 4.572643 5.333813 7.295394 7.644152 4.834317 9.409332 0.000000 9.238847 5.234736 2.735416 15.008812 16.137334 16.811190 3.420938 10.239666 3.411442 5.404728 6.789053 4.663350 7.777341 9.084033 3.972852 2.154540 11.588697 1.090020 2.198430 12.613498 12.067330 13.965493 14.385308 13.462305 15.834538 5.688936 4.984441 6.835045 7.342065 5.436588 4.674271 8.080916 7.450364 2.518869 10.175372 4.260699 0.000000 4.894015 9.317529 13.080070 2.672278 5.845115 5.132986 9.643516 2.632369 11.103100 7.205908 6.120329 8.519009 4.799799 4.029926 9.916379 10.561173 2.184319 11.670931 12.000143 1.099585 3.451262 2.172445 3.455049 3.895573 4.719628 7.011984 7.505096 6.604623 6.080689 8.477169 8.922253 4.399994 5.224779 10.467287 2.290961 11.462003 12.441338 0.000000 2.207418 9.345176 12.828461 5.331595 4.726550 5.873520 8.845115 2.752197 10.946736 6.512022 5.025370 7.440827 4.321445 2.795849 9.639015 9.514192 2.179284 10.835525 11.598663 3.440864 1.089802 3.937578 3.471460 2.180345 4.698398 6.991826 6.736688 4.716692 5.091634 7.503149 7.285215 4.920215 4.738087 9.033450 3.756918 11.600746 11.440672 4.350723 0.000000 4.718422 11.694284 15.319096 4.583230 2.280768 3.941744 11.331309 4.653967 13.398201 8.985989 7.491070 9.914065 6.696806 5.165915 12.074147 12.023859 3.423337 13.346159 14.091842 3.888487 2.161740 3.418738 2.155655 1.092583 2.689584 9.391539 9.221114 7.215519 7.451299 9.900546 9.758692 7.127529 7.089199 11.534494 5.485495 14.012174 13.947680 4.988043 2.511058 0.000000 6.870940 11.465345 15.300496 0.991256 5.272374 3.726287 11.906951 4.790647 13.309458 9.482982 8.368139 10.772944 7.071171 6.183183 12.130284 12.842052 3.897134 13.945193 14.240887 2.485130 4.688515 1.976297 3.269227 4.412916 3.883092 9.263935 9.783659 8.801392 8.261063 10.676532 11.163687 6.673208 7.463491 12.745138 4.571552 13.615643 14.717509 2.282448 5.760198 5.370526 0.000000 7.904654 14.612560 18.400192 4.809042 0.994256 2.353462 14.449966 7.367756 16.426113 12.060971 10.580803 13.041037 9.667519 8.178312 15.097200 15.197165 5.963863 16.505683 17.187841 5.699752 5.103441 4.489537 3.241081 3.702172 1.962389 12.349557 12.314498 10.402346 10.466966 12.961298 12.949771 9.915578 10.050746 14.744094 7.977195 16.972733 17.129917 6.642965 5.713393 3.242304 5.800225 0.000000 C16H17N3O6 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 0 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,23,22,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s4s20;s22;s21s23;s5s6s23;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9252747 0.0440751 0.0429378 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= 17020 NPrTT= 88147 LenC2= 11647 LenP2D= 36325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 255 256 256 256 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1233.41581718281 -1232.76075740433 0.655059778477 -1233.64210324012 -0.881345835796 -1234.02312290848 -0.381019668358 -1234.03653270728 -0.013409798797 -1234.05035218024 -0.013819472961 -1234.05251997052 -0.002167790283 -1234.05268189542 -0.000161924897 -1234.05272984051 -0.000047945095 -1234.05273792058 -0.000008080066 -1234.05280640459 -0.000068484007 -1234.05280405871 0.000002345882 -1234.05280699703 -0.000002938325 -1234.05280697251 0.000000024520 -1234.05280703762 -0.000000065112 -1234.05280704523 -0.000000007611 -1234.05280704567 -0.000000000435 -1234.05280704571 -0.000000000040 -1234.05280704571 -0.000000000006 -1234.05280705 19 1.228421430078e+03 -6.711728853502e+03 2.335491449669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517778. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.07D+02 1.60D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 3.88D+02 2.81D+00. 126 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.54D+00 1.03D-01. 126 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.72D-03 3.15D-03. 102 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.69D-07 4.71D-05. 16 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.01D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 5.86D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 625 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.065 1.424 200.466 32.019 -1.253 123.709 624.540 20.866 438.229 83.939 -7.299 218.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3632.200S 2018-02-19T10:09:26.000+01:00 -18.81154 -18.79891 -18.76336 -18.76181 -18.75553 -18.75224 -14.08573 -14.06983 -14.06225 -10.05963 -10.03168 -10.03077 -10.02628 -9.99872 -9.98874 -9.98403 -9.96529 -9.93542 -9.93526 -9.93406 -9.93268 -9.92481 -9.92323 -9.92081 -9.91387 -1.00491 -0.99990 -0.99392 -0.97618 -0.96229 -0.92329 -0.91461 -0.88968 -0.86354 -0.79638 -0.76197 -0.74249 -0.72238 -0.69981 -0.69402 -0.64953 -0.64241 -0.61814 -0.59843 -0.59007 -0.57211 -0.55311 -0.53906 -0.53217 -0.51284 -0.50844 -0.48978 -0.47728 -0.47243 -0.45883 -0.45159 -0.43623 -0.42634 -0.42502 -0.42069 -0.41023 -0.40518 -0.40422 -0.40150 -0.39600 -0.38702 -0.37809 -0.37556 -0.36745 -0.36511 -0.36319 -0.36000 -0.34710 -0.34438 -0.34261 -0.33057 -0.32660 -0.32369 -0.32167 -0.31364 -0.30955 -0.28021 -0.26525 -0.25402 -0.25200 -0.22971 -0.22910 -0.22434 -0.22153 -0.21983 -0.21489 -0.09349 -0.08894 -0.04959 -0.04874 -0.04542 0.01012 0.01196 0.02354 0.04499 0.04594 0.04740 0.06151 0.06459 0.06868 0.07759 0.08829 0.09966 0.10322 0.10564 0.11084 0.12117 0.12148 0.13073 0.13776 0.14414 0.14612 0.15056 0.15193 0.16034 0.16414 0.16943 0.17028 0.17801 0.18531 0.19015 0.19290 0.20394 0.21113 0.21860 0.22331 0.22868 0.23859 0.24360 0.24500 0.25271 0.26127 0.26673 0.27086 0.27353 0.27593 0.28593 0.28723 0.29119 0.29380 0.30228 0.30367 0.31481 0.31788 0.32402 0.33154 0.33448 0.33919 0.34434 0.34916 0.35265 0.35614 0.36796 0.37201 0.37960 0.38124 0.38590 0.39300 0.40146 0.40482 0.40597 0.41257 0.41618 0.41831 0.42670 0.42876 0.44066 0.44726 0.45930 0.46873 0.46930 0.49112 0.49456 0.50235 0.50468 0.51436 0.51985 0.52620 0.54140 0.55497 0.56884 0.58069 0.59376 0.60463 0.60898 0.62076 0.63309 0.63452 0.65463 0.66321 0.66544 0.67132 0.70022 0.70286 0.71928 0.72515 0.73774 0.75576 0.76184 0.76417 0.77816 0.78146 0.79343 0.79771 0.80479 0.80654 0.81656 0.81984 0.83540 0.84008 0.85023 0.85768 0.87167 0.89836 0.90343 0.92286 0.92577 0.93650 0.94851 0.96156 0.96320 0.97048 0.98177 0.98747 1.00068 1.00568 1.01826 1.06792 1.07317 1.08291 1.09832 1.12614 1.13396 1.13773 1.14408 1.16612 1.19306 1.20783 1.22567 1.26739 1.29711 1.32093 1.34755 1.38277 1.40286 1.41867 1.45151 1.48890 1.59281 1.66910 1.68941 1.70338 1.71741 1.73130 22.24421 22.29377 22.37505 22.41874 22.48088 22.48728 22.50541 22.55316 22.56491 22.56710 22.63133 22.64819 22.65441 22.65657 22.69929 22.76345 31.43491 31.45910 31.47392 41.46591 41.50462 41.53054 41.53941 41.54874 41.55459 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 O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.240063 -0.260207 -0.243071 -0.380987 -0.457429 -0.221223 -0.146345 -0.464173 -0.399774 -0.355645 -0.355025 -0.392367 -0.574357 0.212075 0.211763 -0.081257 0.566700 -0.294320 0.147319 -0.661608 -0.372152 0.204119 0.150739 -0.276331 0.105175 0.237072 0.202211 0.243618 0.215716 0.260406 0.222698 0.223091 0.244981 0.251366 0.308079 0.360528 0.257913 0.214632 0.312064 0.285708 0.356256 0.382106 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 N N N C C C C C C C C C C C C C C C C -0.240063 -0.260207 -0.243071 -0.024731 -0.075323 -0.221223 -0.146345 -0.156095 -0.039245 0.083638 0.104309 0.090737 -0.106285 0.212075 0.211763 0.170109 0.566700 -0.036408 0.147319 -0.446976 -0.060088 0.204119 0.150739 0.009377 0.105175 0.00000 -1.35919836e-01 -7.14945325e-02 -6.48392926e-01 3.75064679e+02 1.42352229e+00 2.00465905e+02 3.20190089e+01 -1.25323261e+00 1.23708839e+02 -6.9012 -1.2635 -0.0007 0.0002 0.0005 2.5785 9.6302 11.8163 19.9079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5610 11.1510 19.8689 30.1611 38.2283 46.9272 64.1018 70.9982 99.6460 107.5958 112.9825 132.6534 140.2922 172.0585 193.1320 215.7431 228.5822 275.3684 289.6106 301.3567 323.8195 328.8173 362.2367 377.3231 386.1666 389.5383 413.4287 434.3267 452.6540 509.8548 514.0779 520.9334 555.0139 564.5135 569.9131 591.7174 612.1193 621.9175 662.5418 680.4559 684.0628 700.1126 705.0979 713.7907 732.7568 742.3175 758.1261 767.5912 773.8057 793.6810 796.7708 805.8250 832.4450 875.7701 896.1579 913.0498 941.9579 944.8161 971.4134 980.1329 1006.2756 1026.5362 1038.3180 1056.4627 1079.5559 1089.4063 1101.5806 1153.3280 1159.2378 1170.9580 1173.5574 1183.3905 1206.6251 1215.5274 1242.0630 1258.2081 1287.5727 1293.9850 1296.0843 1303.4588 1309.3356 1314.1007 1330.0867 1349.2989 1360.0270 1370.0068 1370.7865 1375.8018 1413.6886 1420.3133 1443.8760 1458.8341 1470.8507 1484.9847 1498.6121 1518.9353 1597.7800 1602.0058 1620.2232 1632.5923 1645.1245 1652.4667 1666.2776 2970.4641 2976.3638 2991.4856 3016.9267 3022.1463 3034.8014 3062.6046 3089.9814 3096.8291 3163.3845 3181.8200 3210.6070 3216.9357 3523.5217 3526.6543 3535.4510 3551.1658 7.1935 6.4792 6.5921 6.3279 11.7809 6.2807 6.9580 3.7532 3.1701 3.8012 2.9249 5.7691 3.7228 8.1546 5.1648 7.5242 4.7560 5.1485 7.1894 4.3797 5.1873 2.7727 7.6386 8.2849 1.2024 4.2838 5.0649 3.6410 2.7200 5.3905 5.3376 6.0389 3.7677 7.5982 1.3040 5.3797 3.5898 2.2974 1.7067 2.9056 2.9012 3.9135 2.7768 4.9853 3.0314 1.4049 3.2596 1.8549 2.1327 4.8067 2.0682 1.9581 2.0247 1.4600 2.2473 2.6505 2.5110 1.4440 4.4915 5.6082 1.3257 3.0838 2.3517 4.3010 2.7090 1.6973 1.8343 1.4396 1.7459 2.7786 1.9035 1.5666 2.4304 1.5666 1.3115 1.3767 1.2984 1.5730 1.1919 2.6872 2.3079 2.3754 1.5810 1.4100 1.6939 1.7785 2.2169 1.6467 5.4073 3.1243 1.0976 1.1188 1.0783 1.0973 2.7156 2.5612 5.6153 5.4954 5.5773 5.5633 9.6553 8.4576 5.9658 1.0592 1.0614 1.0603 1.0642 1.0966 1.0984 1.1034 1.1050 1.0910 1.0916 1.0905 1.0956 1.0971 1.0770 1.0762 1.0642 1.0659 0.0004 0.0005 0.0015 0.0034 0.0101 0.0081 0.0168 0.0111 0.0185 0.0259 0.0220 0.0598 0.0432 0.1422 0.1135 0.2063 0.1464 0.2300 0.3553 0.2343 0.3205 0.1766 0.5905 0.6950 0.1056 0.3830 0.5101 0.4047 0.3284 0.8256 0.8311 0.9655 0.6838 1.4266 0.2495 1.1098 0.7925 0.5235 0.4414 0.7926 0.7999 1.1302 0.8134 1.4965 0.9590 0.4561 1.1038 0.6439 0.7524 1.7840 0.7736 0.7492 0.8266 0.6598 1.0634 1.3019 1.3127 0.7595 2.4972 3.1742 0.7909 1.9146 1.4938 2.8283 1.8602 1.1868 1.3115 1.1283 1.3823 2.2447 1.5446 1.2926 2.0848 1.3638 1.1921 1.2841 1.2682 1.5518 1.1796 2.6900 2.3311 2.4168 1.6479 1.5125 1.8460 1.9667 2.4544 1.8364 6.3671 3.7134 1.3482 1.4029 1.3744 1.4257 3.5934 3.4816 8.4461 8.3095 8.6264 8.7364 15.3961 13.6070 9.7592 5.5064 5.5399 5.5907 5.7070 5.9012 5.9604 6.0977 6.2162 6.1646 6.4362 6.5047 6.6539 6.6892 7.8779 7.8863 7.8372 7.9197 0.3474 2.6101 3.1902 0.2192 2.9607 3.0342 1.9515 3.9009 0.0355 0.5773 1.8333 0.5455 3.4474 5.7568 0.9907 0.1754 2.9639 5.2959 3.6726 9.8403 38.8450 0.1405 8.8680 5.7273 99.4381 4.3341 9.8982 19.4545 39.1553 11.6400 15.0160 29.3886 7.8666 22.6641 106.5922 2.9015 13.0069 7.8255 58.6337 63.4612 21.0324 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