Gaussian 09 GINC-KIMIK2077 CBGUSER 000052817 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.2435999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,19,13,14,16,15,17,20,7,8,12,9,10,11,18,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(18,19)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:45O1O1NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s4s7;s6;s3;s4;s9;s9;s10;s11;s10;s11;s5s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23073.inp" -scrdir="/scratch/" chk=000052817.chk nprocshared=4 mem=3GB #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 000052817 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 16 16 14 14 14 12 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 5 5 6 7 10 6 8 11 18 9 27 8 28 29 30 31 12 13 14 16 15 17 18 32 19 33 21 34 22 35 23 36 24 37 20 20 38 39 25 40 26 41 25 42 26 43 44 45 1.2548 1.2549 1.4712 1.4586 1.38 1.4718 1.4617 1.3827 1.4198 1.5232 1.0961 1.5306 1.0956 1.0958 1.095 1.0965 1.3938 1.3937 1.4214 1.4212 1.4186 1.4185 1.3948 1.0873 1.3947 1.0855 1.3949 1.0872 1.395 1.0872 1.3949 1.0847 1.3949 1.0867 1.395 1.3948 1.0862 1.0869 1.3948 1.0861 1.3948 1.0861 1.395 1.0861 1.395 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 6 6 8 1 1 2 3 3 3 4 4 9 3 3 3 8 8 28 4 4 4 7 7 30 6 6 12 3 3 14 4 4 15 9 9 18 9 9 19 10 10 21 11 11 22 10 10 23 11 11 24 5 5 12 13 13 20 18 18 19 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 25 25 25 26 26 26 7 10 10 8 11 11 2 18 18 4 9 27 9 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 13 13 14 16 16 15 17 17 18 32 32 19 33 33 21 34 34 22 35 35 23 36 36 24 37 37 12 20 20 20 38 38 19 39 39 25 40 40 26 41 41 25 42 42 26 43 43 23 44 44 24 45 45 110.7687 126.0474 123.0955 110.9971 125.8145 122.3671 122.0172 118.99 118.9928 104.8057 110.9062 108.227 111.1128 109.6174 111.8965 105.0992 112.7512 110.5561 108.9592 110.8208 108.6265 105.6986 112.5458 110.0279 109.796 110.0465 108.6944 119.9471 119.9013 120.1516 121.7878 121.8139 116.3983 121.6065 121.6316 116.7619 119.9227 118.9206 121.1552 119.9276 121.6199 118.4511 121.8034 120.9636 117.2307 121.6205 120.6371 117.7401 121.8055 121.298 116.8662 121.6253 120.9981 117.3744 120.0167 119.9858 119.9975 120.0019 119.9874 120.0107 119.9988 122.036 117.9652 119.9951 120.034 119.9708 119.9947 120.0273 119.9779 119.993 120.0383 119.9671 119.9905 120.0366 119.9729 120.0047 120.0 119.9953 120.0071 120.0011 119.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 1 1 2 2 3 3 4 4 27 27 3 3 3 28 28 28 29 29 29 6 6 13 13 6 6 12 12 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 9 9 32 32 9 9 33 33 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 37 5 5 12 12 13 13 38 38 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 18 18 18 18 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 4 9 27 4 9 27 8 28 29 8 28 29 14 16 14 16 3 9 27 3 9 27 7 30 31 7 30 31 15 17 15 17 12 20 12 20 12 13 12 13 12 13 4 30 31 4 30 31 4 30 31 18 32 18 32 19 33 19 33 21 34 21 34 23 36 23 36 22 35 22 35 24 37 24 37 5 20 5 20 20 38 20 38 25 40 25 40 26 41 26 41 25 42 25 42 26 43 26 43 19 39 19 39 18 39 18 39 23 44 23 44 24 45 24 45 21 44 21 44 22 45 22 45 12.7511 -107.2355 129.6652 -170.6001 69.4133 -53.6859 -16.8452 -135.4034 102.783 166.3888 47.8307 -73.9829 -176.2718 3.6977 -0.0125 179.957 -3.2062 116.6425 -119.1615 166.5566 -73.5946 50.6013 -6.7825 -126.6232 111.9967 -176.9582 63.2012 -58.179 161.3399 -18.7155 -29.9891 149.9555 179.938 0.0082 -0.0868 179.9835 -121.8319 58.2316 122.0177 -57.9188 -0.8754 179.1882 14.0892 135.7211 -104.6777 135.1684 -103.1996 16.4015 -105.3626 16.2693 135.8705 -179.9524 -0.3939 -0.0161 179.5424 179.9479 0.3895 0.0115 -179.5468 179.966 0.5367 -0.0051 -179.4344 -179.9533 2.1102 0.0178 -177.9188 179.9558 -0.6099 0.0087 179.4429 -179.9504 -0.5035 -0.0032 179.4436 -179.9241 0.0057 0.5275 -179.5428 0.0035 -179.9052 179.5758 -0.3329 -0.007 -179.8933 179.4426 -0.4436 -0.0098 179.8701 -179.4598 0.42 -0.0184 -179.5577 178.0051 -1.5342 -0.0011 179.8933 -179.4671 0.4272 179.9391 -0.0829 0.0093 179.9874 -0.0139 -179.9928 179.8947 -0.0842 0.0069 179.9238 179.8932 -0.1899 0.0052 -179.999 -179.8747 0.121 0.0056 -179.9114 179.5452 -0.3717 0.0001 -179.9956 -179.8943 0.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16352 LenP2D= 51175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00287 0.00604 0.00875 0.01211 0.01323 0.01426 0.01537 0.01765 0.01847 0.01883 0.01944 0.01958 0.01972 0.01981 0.01998 0.02044 0.02081 0.02087 0.02113 0.02133 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02169 0.02174 0.02182 0.02418 0.03717 0.04149 0.05735 0.05773 0.06103 0.06294 0.07396 0.08053 0.08188 0.08285 0.08881 0.10855 0.13806 0.14949 0.15979 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16042 0.16065 0.16103 0.16179 0.20925 0.21698 0.21996 0.22002 0.22019 0.22125 0.22456 0.22678 0.23447 0.23489 0.23620 0.23821 0.24676 0.24959 0.25015 0.25102 0.26059 0.27942 0.29879 0.31200 0.32443 0.33837 0.34025 0.34101 0.34146 0.34193 0.34356 0.34644 0.35126 0.35171 0.35174 0.35216 0.35258 0.35264 0.35267 0.35269 0.35270 0.35279 0.35334 0.35492 0.35736 0.36407 0.36835 0.39530 0.40000 0.40296 0.41228 0.41354 0.42354 0.42510 0.42746 0.44266 0.45026 0.45373 0.45707 0.46381 0.46474 0.46486 0.46505 0.46537 0.46643 0.46726 0.48497 0.49095 0.50448 0.79663 0.81435 RFO step: Lambda=-9.40254214D-09. 1 2 0.00045349 0.00000011 0.00000008 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.43981 2.44229 2.79487 2.77767 2.65286 2.78893 2.78810 2.65628 2.80501 2.91802 2.10600 2.91409 2.08714 2.10149 2.09070 2.09888 2.66296 2.67947 2.69754 2.69764 2.69755 2.69791 2.66643 2.06922 2.66700 2.06971 2.66416 2.06821 2.66391 2.06791 2.66217 2.06634 2.66304 2.06617 2.66403 2.66685 2.06863 2.06541 2.67118 2.07151 2.67138 2.07150 2.67260 2.07097 2.67195 2.07125 2.06847 2.06855 1.94734 2.17028 2.15173 1.96337 2.13679 2.12722 2.16322 2.06117 2.05880 1.78655 1.96424 1.91999 1.96547 1.93531 1.89128 1.79847 1.92961 1.96373 1.94191 1.94943 1.88124 1.80874 1.94390 1.93864 1.94799 1.93998 1.88508 2.10176 2.10271 2.07851 2.09960 2.12142 2.06188 2.09907 2.12166 2.06244 2.08162 2.12776 2.07374 2.10995 2.07946 2.09354 2.10511 2.09936 2.07861 2.10475 2.10089 2.07755 2.10455 2.10342 2.07499 2.10369 2.10425 2.07509 2.07112 2.07754 2.13451 2.10142 2.09521 2.08653 2.06028 2.08853 2.13436 2.11108 2.07799 2.09407 2.11152 2.07767 2.09399 2.11218 2.07632 2.09468 2.11277 2.07621 2.09420 2.07152 2.10631 2.10534 2.07119 2.10626 2.10573 0.29259 -1.82174 2.35065 -3.02237 1.14648 -0.96432 -0.45853 -2.53509 1.64370 2.85426 0.77771 -1.32668 -2.84398 0.32350 0.10452 -3.01118 0.00455 2.11804 -2.04258 2.79895 -1.37075 0.75182 -0.27331 -2.36993 1.81119 -3.06988 1.11669 -0.98538 -2.94401 0.20257 -0.18167 2.96491 3.13908 -0.00737 -0.00410 3.13264 -1.92688 1.19266 2.34766 -0.81599 0.20028 -2.96336 0.42458 2.51841 -1.65900 2.49257 -1.69678 0.40899 -1.68743 0.40640 2.51217 3.10717 -0.04670 -0.01267 3.11664 -3.10712 0.05795 0.01272 -3.10541 -3.10561 0.05198 0.01097 -3.11463 3.11050 -0.00800 -0.00574 -3.12425 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0.00005 -0.00004 -0.00007 -0.00002 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00006 0.00003 0.00008 0.00000 -0.00002 -0.00003 -0.00004 0.00002 0.00005 0.00004 0.00008 0.00001 0.00001 0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00005 -0.00002 -0.00002 -0.00006 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00001 0.00003 0.00000 0.00003 0.00005 0.00007 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00012 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00012 0.00009 -0.00003 0.00004 0.00001 -0.00008 -0.00005 -0.00008 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00011 -0.00012 0.00001 -0.00002 0.00001 -0.00045 -0.00048 -0.00045 -0.00006 0.00001 -0.00001 0.00042 0.00049 0.00046 0.00026 0.00021 -0.00024 -0.00028 0.00013 0.00012 0.00008 0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00008 0.00006 0.00006 0.00008 0.00006 0.00006 0.00007 0.00005 0.00006 0.00004 0.00005 0.00006 0.00008 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00007 -0.00017 -0.00002 -0.00012 0.00012 0.00008 0.00007 0.00003 -0.00006 -0.00004 -0.00007 -0.00006 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00006 0.00008 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00004 0.00001 0.00004 -0.00001 0.00003 0.00004 0.00000 0.00004 0.00000 0.00000 0.00004 0.00001 0.00006 0.00005 0.00010 0.00003 0.00008 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00005 -0.00006 -0.00011 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00003 0.00005 0.00006 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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-0.00010 -0.00004 -0.00007 0.00053 0.00059 0.00056 0.00035 0.00033 -0.00031 -0.00033 0.00016 0.00015 0.00009 0.00008 -0.00001 -0.00005 0.00005 0.00001 0.00002 -0.00003 0.00013 0.00012 0.00013 0.00013 0.00011 0.00012 0.00012 0.00011 0.00011 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00006 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00005 0.00003 0.00006 -0.00007 -0.00019 -0.00005 -0.00017 0.00013 0.00013 0.00011 0.00011 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00002 0.00007 0.00009 0.00000 0.00000 -0.00003 -0.00003 -0.00008 -0.00002 -0.00008 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00004 0.00003 0.00005 0.00008 0.00011 0.00006 0.00008 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00004 -0.00008 -0.00011 2.43982 2.44231 2.79488 2.77769 2.65284 2.78896 2.78815 2.65633 2.80499 2.91800 2.10600 2.91405 2.08715 2.10149 2.09070 2.09887 2.66296 2.67947 2.69756 2.69764 2.69754 2.69791 2.66643 2.06922 2.66701 2.06971 2.66416 2.06820 2.66393 2.06791 2.66216 2.06634 2.66304 2.06617 2.66403 2.66685 2.06864 2.06541 2.67119 2.07152 2.67137 2.07150 2.67261 2.07098 2.67197 2.07125 2.06847 2.06855 1.94732 2.17028 2.15173 1.96336 2.13666 2.12717 2.16325 2.06115 2.05878 1.78654 1.96423 1.92000 1.96540 1.93535 1.89132 1.79846 1.92963 1.96374 1.94186 1.94945 1.88125 1.80873 1.94391 1.93864 1.94794 1.94002 1.88510 2.10176 2.10271 2.07851 2.09965 2.12138 2.06188 2.09910 2.12161 2.06246 2.08164 2.12772 2.07376 2.10993 2.07945 2.09357 2.10510 2.09938 2.07860 2.10475 2.10089 2.07755 2.10456 2.10338 2.07502 2.10367 2.10422 2.07512 2.07113 2.07756 2.13449 2.10143 2.09523 2.08650 2.06029 2.08857 2.13431 2.11109 2.07798 2.09407 2.11152 2.07767 2.09400 2.11219 2.07631 2.09469 2.11278 2.07621 2.09420 2.07151 2.10631 2.10536 2.07119 2.10626 2.10573 0.29265 -1.82159 2.35075 -3.02245 1.14649 -0.96435 -0.45866 -2.53517 1.64359 2.85427 0.77777 -1.32665 -2.84392 0.32356 0.10442 -3.01128 0.00457 2.11801 -2.04257 2.79836 -1.37138 0.75121 -0.27341 -2.36997 1.81112 -3.06935 1.11727 -0.98482 -2.94366 0.20290 -0.18198 2.96458 3.13924 -0.00722 -0.00401 3.13272 -1.92689 1.19261 2.34771 -0.81598 0.20030 -2.96339 0.42471 2.51853 -1.65888 2.49269 -1.69667 0.40911 -1.68731 0.40651 2.51229 3.10718 -0.04671 -0.01262 3.11667 -3.10709 0.05800 0.01269 -3.10540 -3.10564 0.05195 0.01093 -3.11466 3.11053 -0.00795 -0.00571 -3.12419 -3.13375 0.00908 0.00304 -3.13731 3.13584 0.01407 -0.00089 -3.12265 3.13982 0.00326 0.01014 -3.12642 -0.00311 -3.13826 3.11479 -0.02036 -0.00933 -3.14095 3.11646 -0.01517 -0.00334 -3.14158 3.13702 -0.00121 -0.00124 -3.13929 3.11760 -0.02044 -0.00103 -3.14036 3.12107 -0.01826 -3.13028 0.00447 0.00627 3.14101 -0.00629 -3.14084 3.12889 -0.00566 0.00217 -3.13539 3.13371 -0.00385 0.00138 -3.14026 3.13958 -0.00205 0.00310 3.14066 3.14111 -0.00452 0.00080 -3.14075 3.14011 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.002587 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951358e-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 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 5 5 6 7 10 6 8 11 18 9 27 8 28 29 30 31 12 13 14 16 15 17 18 32 19 33 21 34 22 35 23 36 24 37 20 20 38 39 25 40 26 41 25 42 26 43 44 45 1.2911 1.2924 1.479 1.4699 1.4038 1.4758 1.4754 1.4056 1.4843 1.5442 1.1144 1.5421 1.1045 1.1121 1.1063 1.1107 1.4092 1.4179 1.4275 1.4275 1.4275 1.4277 1.411 1.095 1.4113 1.0952 1.4098 1.0944 1.4097 1.0943 1.4088 1.0935 1.4092 1.0934 1.4097 1.4112 1.0947 1.093 1.4135 1.0962 1.4136 1.0962 1.4143 1.0959 1.4139 1.0961 1.0946 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 6 6 8 1 1 2 3 3 3 4 4 9 3 3 3 8 8 28 4 4 4 7 7 30 6 6 12 3 3 14 4 4 15 9 9 18 9 9 19 10 10 21 11 11 22 10 10 23 11 11 24 5 5 12 13 13 20 18 18 19 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 25 25 25 26 26 26 7 10 10 8 11 11 2 18 18 4 9 27 9 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 13 13 14 16 16 15 17 17 18 32 32 19 33 33 21 34 34 22 35 35 23 36 36 24 37 37 12 20 20 20 38 38 19 39 39 25 40 40 26 41 41 25 42 42 26 43 43 23 44 44 24 45 45 111.5746 124.3481 123.2848 112.4931 122.4291 121.881 123.9432 118.0963 117.9604 102.362 112.5427 110.0076 112.6129 110.8853 108.3623 103.0445 110.5587 112.5135 111.2632 111.694 107.787 103.6332 111.377 111.0757 111.6114 111.1526 108.0073 120.4219 120.4767 119.0896 120.2982 121.5486 118.1371 120.2681 121.5619 118.1694 119.2681 121.9115 118.8168 120.891 119.1442 119.9511 120.6137 120.2843 119.0957 120.5933 120.372 119.0346 120.5819 120.5169 118.8883 120.5324 120.5644 118.8937 118.6666 119.0343 122.2984 120.4027 120.0467 119.5496 118.0452 119.6637 122.2899 120.9558 119.0602 119.9815 120.9814 119.0416 119.9768 121.0192 118.9643 120.0162 121.0527 118.9581 119.989 118.6894 120.6828 120.6274 118.6706 120.6799 120.6495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 1 1 2 2 3 3 4 4 27 27 3 3 3 28 28 28 29 29 29 6 6 13 13 6 6 12 12 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 9 9 32 32 9 9 33 33 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 37 5 5 12 12 13 13 38 38 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 18 18 18 18 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 4 9 27 4 9 27 8 28 29 8 28 29 14 16 14 16 3 9 27 3 9 27 7 30 31 7 30 31 15 17 15 17 12 20 12 20 12 13 12 13 12 13 4 30 31 4 30 31 4 30 31 18 32 18 32 19 33 19 33 21 34 21 34 23 36 23 36 22 35 22 35 24 37 24 37 5 20 5 20 20 38 20 38 25 40 25 40 26 41 26 41 25 42 25 42 26 43 26 43 19 39 19 39 18 39 18 39 23 44 23 44 24 45 24 45 21 44 21 44 22 45 22 16.7643 -104.3782 134.6821 -173.1691 65.6885 -55.2512 -26.272 -145.2501 94.1773 163.5373 44.5593 -76.0133 -162.948 18.5353 5.9885 -172.5282 0.2608 121.3549 -117.0313 160.368 -78.5379 43.0759 -15.6596 -135.7871 103.7734 -175.8911 63.9814 -56.458 -168.6793 11.6063 -10.4088 169.8767 179.8559 -0.4223 -0.2349 179.4869 -110.4019 68.3345 134.511 -46.7525 11.4754 -169.7882 24.3265 144.2945 -95.0538 142.8136 -97.2185 23.4333 -96.6827 23.2853 143.937 178.028 -2.6756 -0.7258 178.5706 -178.0246 3.3201 0.7285 -177.9268 -177.9383 2.9785 0.6283 -178.455 178.2187 -0.4586 -0.329 -179.0062 -179.5467 0.5312 0.1773 -179.7448 179.663 0.799 -0.0573 -178.9213 179.901 0.1888 0.5827 -179.1295 -0.1774 -179.8083 178.4672 -1.1638 -0.535 -179.9633 178.559 -0.8693 -0.1889 -179.9978 179.7342 -0.0747 -0.0712 -179.8681 178.6273 -1.1696 -0.0544 -179.9282 178.8284 -1.0455 -179.352 0.2534 0.3592 179.9646 -0.3616 -179.956 179.2712 -0.3232 0.1236 -179.6468 179.5466 -0.2237 0.0744 -179.9295 179.8815 -0.1225 0.1788 179.9493 179.9735 -0.256 0.0469 -179.9491 179.9195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:25,26,21,23,22,24,19,13,14,16,15,17,20,7,8,12,9,10,11,18,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(18,19)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:45O1O1NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s4s7;s6;s3;s4;s9;s9;s10;s11;s10;s11;s5s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195248 0.000000 6.961987 6.081596 0.000000 6.967611 6.087137 2.331776 0.000000 1.254822 1.254915 5.905271 5.910717 0.000000 6.078702 5.086258 1.471185 1.471787 4.963558 0.000000 8.037122 7.334962 1.458628 2.385399 7.046057 2.411191 0.000000 8.147285 7.388016 2.373489 1.461735 7.135528 2.417557 1.530595 0.000000 4.719597 4.121040 2.466513 2.470062 3.712527 1.523171 3.383105 3.477562 0.000000 7.064638 6.148760 1.380013 3.670775 6.040382 2.541308 2.496055 3.695671 3.184935 0.000000 7.114825 6.176609 3.666239 1.382705 6.082620 2.541594 3.716991 2.492499 3.222210 4.953843 0.000000 3.569876 2.728015 3.553531 3.558049 2.437746 2.526360 4.677234 4.748741 1.393839 3.947428 3.980630 0.000000 4.940876 4.941369 3.020571 3.022397 4.209459 2.525702 3.487014 3.652526 1.393750 3.752335 3.807613 2.415964 0.000000 8.204967 7.430484 2.447727 4.747119 7.263312 3.835336 2.925261 4.381831 4.452956 1.421391 6.093421 5.280146 4.739521 0.000000 8.050345 7.326196 4.755839 2.445447 7.128643 3.813253 4.433122 2.976669 4.354269 6.111663 1.418585 5.176391 4.599048 7.119404 0.000000 6.337781 5.234962 2.447860 4.387095 5.298811 2.995990 3.802999 4.788823 3.312589 1.421189 5.487128 3.549660 4.145096 2.415866 6.791267 0.000000 6.690380 5.468254 4.353856 2.445634 5.611720 3.013292 4.774916 3.745340 3.535211 5.451092 1.418455 3.796255 4.438607 6.734520 2.415889 5.644837 0.000000 2.305911 2.306024 4.714635 4.719073 1.419773 3.810082 5.748248 5.854806 2.414108 4.997147 5.044023 1.394820 2.789686 6.211528 6.069808 4.521680 4.852498 0.000000 4.121434 4.721578 4.327078 4.329426 3.713922 3.809579 4.829531 5.006806 2.414011 4.844499 4.908520 2.789699 1.394727 5.759003 5.585460 5.002746 5.369861 2.416009 0.000000 2.727353 3.569855 5.027497 5.031118 2.437480 4.310703 5.810862 5.961351 2.787533 5.377240 5.437552 2.415982 2.415853 6.420716 6.248563 5.163246 5.546141 1.394951 1.394833 0.000000 8.644996 7.874304 3.725181 6.051507 7.768361 5.001143 4.320165 5.768202 5.467426 2.460886 7.369618 6.068546 5.781915 1.394916 8.458207 2.789766 7.886211 6.878653 6.627170 7.131702 0.000000 8.535954 7.793580 6.053375 3.722752 7.671902 4.982353 5.813701 4.349779 5.406782 7.380196 2.456293 5.997084 5.702361 8.447467 1.394977 7.939268 2.789775 6.782472 6.523204 7.021158 9.764165 0.000000 6.897665 5.847592 3.725264 5.773397 5.972080 4.390573 4.956804 6.083177 4.586476 2.460751 6.876766 4.641706 5.305428 2.789714 8.183926 1.394936 6.978707 5.401439 5.981483 6.024246 2.416041 9.327975 0.000000 7.267403 6.080076 5.742886 3.722849 6.287385 4.400259 6.078334 4.907913 4.771899 6.843112 2.456202 4.856017 5.573789 8.125666 2.789789 6.983792 1.394937 5.718889 6.339613 6.404057 9.272997 2.416078 8.290652 0.000000 8.053776 7.176025 4.221299 6.482149 7.197343 5.224398 5.164228 6.494103 5.522257 2.841286 7.706512 5.801660 6.022593 2.415891 8.926664 2.416030 7.991607 6.527729 6.724887 6.956509 1.394783 10.156933 1.394954 9.345685 0.000000 8.177168 7.237883 6.467083 4.218709 7.294845 5.218565 6.514916 5.150984 5.580148 7.694377 2.836005 5.861513 6.121585 8.889758 2.415935 8.022249 2.416012 6.628201 6.859153 7.090824 10.127200 1.394780 9.374890 1.394968 10.343569 0.000000 6.148599 4.789129 2.091553 2.109703 4.941564 1.096104 3.192391 3.144504 2.183289 2.801678 2.805408 2.634712 3.442563 4.163125 4.202313 2.872131 2.800343 4.027096 4.596362 4.828082 5.177547 5.201940 4.210014 4.152305 5.196417 5.181727 0.000000 9.012293 8.198177 2.136364 3.214018 7.991228 3.266760 1.095622 2.152388 4.386906 2.781535 4.459898 5.614034 4.561163 2.793963 5.107424 4.149454 5.482434 6.736299 5.887589 6.852057 4.119898 6.455856 5.136766 6.756402 5.124721 7.173399 3.829353 0.000000 8.010303 7.601846 2.109710 3.025739 7.140598 3.027068 1.095816 2.176208 3.562243 2.911842 4.318511 4.911894 3.236573 3.100516 4.878329 4.221484 5.458458 5.776187 4.439864 5.581823 4.431994 6.271073 5.277346 6.732247 5.362838 7.077217 3.969229 1.779926 0.000000 8.454330 7.938188 3.213582 2.136143 7.544789 3.220526 2.162633 1.095001 3.945390 4.509406 2.862784 5.268739 3.756629 5.074678 2.874345 5.646737 4.256230 6.206454 4.987139 6.089016 6.467401 4.227849 6.925382 5.265818 7.275317 5.254209 4.071961 2.778237 2.309327 0.000000 9.018466 8.074055 3.001185 2.106382 7.949535 3.098587 2.166942 1.096507 4.369205 4.204697 2.792832 5.540024 4.706383 4.788876 3.138389 5.286509 3.929891 6.736960 6.069886 6.961523 6.136866 4.380452 6.532697 4.978227 6.894313 5.162699 3.535526 2.281545 2.982645 1.780740 0.000000 3.931961 2.444593 3.786496 3.786697 2.684307 2.705203 5.034098 5.056802 2.142640 4.077494 4.083137 1.087326 3.393398 5.469688 5.392415 3.453794 3.586561 2.167274 3.876847 3.409013 6.180056 6.114499 4.494732 4.601230 5.773658 5.782142 2.350544 5.855507 5.467063 5.733455 5.679399 0.000000 5.998369 6.009616 2.898669 2.892727 5.294612 2.750836 2.897762 3.090142 2.169605 3.774412 3.817994 3.409759 1.085487 4.539941 4.398915 4.508744 4.750667 3.874872 2.136837 3.388824 5.698700 5.618581 5.673761 5.898076 6.185801 6.267822 3.815332 3.956806 2.424382 2.986497 4.185525 4.301016 0.000000 8.926241 8.251782 2.718416 4.800167 8.004955 4.188030 2.607767 4.111622 4.895620 2.189199 6.166917 5.914804 4.982750 1.087229 7.020752 3.418924 6.998129 6.847242 6.060307 6.910519 2.125033 8.388183 3.876003 8.369211 3.381680 8.985301 4.670200 2.235063 2.635277 4.665821 4.462141 6.193758 4.544989 0.000000 8.601192 8.045153 4.816889 2.708157 7.728572 4.146193 4.181842 2.716015 4.688720 6.196787 2.183207 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5.007966 6.407463 2.468263 7.127189 7.111219 10.860183 4.342992 8.719275 0.000000 8.314029 7.281291 5.361895 7.592555 7.497646 6.329494 6.278855 7.599687 6.552025 3.958495 8.781625 6.502987 7.220979 3.449518 9.944899 3.449294 9.051780 7.115436 7.779755 7.738270 2.185235 11.160122 2.185320 10.376753 1.094588 11.372030 6.276957 6.102219 6.506735 8.460837 7.882535 6.315199 7.570892 4.340979 10.011604 4.337496 8.374754 8.483150 8.398108 2.519889 12.051999 2.520156 10.730215 0.000000 9.401814 8.483163 7.536209 5.364109 8.533681 6.289891 7.640702 6.261684 6.676741 8.748550 3.958551 7.060200 7.107078 9.981311 3.449726 8.961005 3.449935 7.814778 7.863975 8.209982 11.200867 2.185334 10.307790 2.185280 11.365094 1.094631 6.120951 8.359003 8.167873 6.299930 6.218235 7.042254 7.088815 10.091490 4.340413 8.207510 4.337913 8.402920 8.969740 12.131680 2.519886 10.623413 2.519820 12.393847 0.000000 0.2202855 0.1682252 0.1131333 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= 283 283 284 285 285 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16298 LenP2D= 50931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.23D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 284 286 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1124.23135648818 -1124.35597838845 -0.124621900263 -1118.08603418381 6.269944204636 -1124.47064361277 -6.384609428957 -1123.42838929689 1.042254315875 -1124.70286753397 -1.274478237080 -1124.74024806942 -0.037380535443 -1124.74968644847 -0.009438379054 -1124.75033044595 -0.000643997474 -1124.75127762399 -0.000947178047 -1124.75135432927 -0.000076705276 -1124.75137923721 -0.000024907941 -1124.75138845876 -0.000009221550 -1124.75139646050 -0.000008001738 -1124.75164582623 -0.000249365728 -1124.75165515174 -0.000009325515 -1124.75165157103 0.000003580713 -1124.75165589354 -0.000004322514 -1124.75165600529 -0.000000111750 -1124.75165602322 -0.000000017927 -1124.75165602461 -0.000000001391 -1124.75165602473 -0.000000000121 -1124.75165602469 0.000000000043 -1124.75165602 23 1.120628080120e+03 -7.068768931028e+03 2.598074780179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77583189e-01 -2.23179041e+00 1.47345241e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 7 6 6 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 1 1 1 -0.002034745 0.042244679 0.029559774 0.001163400 -0.010915068 -0.051438217 0.017995319 -0.012474316 0.002319263 -0.021489687 -0.006755905 0.010230503 0.000166315 0.002628321 -0.000203455 -0.001471714 0.000300348 -0.002509762 0.000373283 -0.001011295 0.002139040 0.002034810 -0.002899418 0.002287172 0.002843575 -0.005501090 -0.013717385 -0.012297500 0.006754133 -0.005811884 0.011018453 0.007371881 -0.007627797 0.001203916 -0.006722816 -0.010312078 0.000104427 -0.002909712 0.012169999 0.007613332 -0.008525472 0.009235056 -0.006232219 -0.008354717 0.008708503 0.009460574 0.004558844 -0.005359212 -0.009497074 0.005431000 -0.004016330 0.000481082 -0.021293920 0.015889313 -0.000142981 -0.001741058 0.004754951 -0.000790586 0.012583505 0.015120124 -0.000037934 -0.001230413 0.000554613 0.000550991 -0.002333432 0.001705078 0.001390057 0.000685947 -0.001187060 -0.000922355 0.002200897 -0.001782385 -0.018523045 0.002962683 -0.004563353 0.017486212 0.003518291 -0.005264095 -0.000829875 0.008162353 -0.010369009 -0.006326757 -0.003696217 -0.001487645 -0.004308292 -0.000995784 0.009522571 0.005056025 -0.001744376 0.005936907 0.004876752 -0.006875219 -0.002650890 -0.000052567 0.003998736 -0.005439053 0.000385348 -0.007221053 0.000833926 0.004011427 -0.003635817 0.003742403 -0.003392998 -0.003332330 0.004547224 0.006759669 0.003292421 -0.000057522 -0.006468763 0.001541974 -0.001770627 -0.000188387 0.001359838 0.005441195 -0.000190165 0.006905102 -0.003589290 -0.003625573 -0.004433438 0.002813923 0.004045704 -0.002713333 0.004154955 -0.000215658 0.004964463 -0.003882882 0.000105836 0.003500958 -0.005276979 -0.006278724 0.001110345 -0.001563242 0.006191089 0.001239476 -0.001786342 0.051438217 0.009113966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.77231127384 -1124.77232573942 -0.000014465578 -1124.77232570980 0.000000029626 -1124.77232575140 -0.000000041608 -1124.77232580571 -0.000000054305 -1124.77232583788 -0.000000032169 -1124.77232583835 -0.000000000471 -1124.77232583835 0.000000000002 -1124.77232583836 -0.000000000015 -1124.77232584 9 1.119243857113e+03 -7.026533879919e+03 2.577877188195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801568 -18.801491 -14.212020 -14.035921 -14.035607 -10.000647 -9.979302 -9.957909 -9.956438 -9.954474 -9.953325 -9.943999 -9.942007 -9.940719 -9.939025 -9.938311 -9.906783 -9.906628 -9.905863 -9.905830 -9.904176 -9.903996 -9.903981 -9.903084 -9.897428 -9.897405 -1.110454 -0.955090 -0.926173 -0.853102 -0.822405 -0.776943 -0.761500 -0.752913 -0.731544 -0.709713 -0.687863 -0.677565 -0.672908 -0.661401 -0.647106 -0.610909 -0.598398 -0.577633 -0.560481 -0.547767 -0.547304 -0.525179 -0.519068 -0.504607 -0.498634 -0.471652 -0.469517 -0.469371 -0.460940 -0.455613 -0.440728 -0.439986 -0.430115 -0.424017 -0.416305 -0.415225 -0.402060 -0.395670 -0.388634 -0.387545 -0.383938 -0.375184 -0.374444 -0.372823 -0.355069 -0.353840 -0.349696 -0.342698 -0.328363 -0.326672 -0.318469 -0.315809 -0.302070 -0.301306 -0.271184 -0.268724 -0.260985 -0.259876 -0.256915 -0.251794 -0.239700 -0.226027 -0.225522 -0.179617 -0.174847 -0.139979 -0.070802 -0.054793 -0.037798 -0.036364 -0.027517 -0.020785 0.047033 0.054393 0.056310 0.058579 0.072264 0.078429 0.087952 0.092537 0.099803 0.105392 0.106390 0.109016 0.115014 0.125693 0.126847 0.130894 0.133409 0.135087 0.138276 0.140194 0.144584 0.154046 0.158694 0.163483 0.165039 0.174530 0.182586 0.189849 0.191844 0.193631 0.199802 0.205666 0.215767 0.217942 0.220596 0.232119 0.236136 0.239010 0.244207 0.247714 0.256658 0.262423 0.269420 0.274162 0.281514 0.282446 0.285677 0.287997 0.294216 0.300292 0.307578 0.309892 0.315698 0.321581 0.328217 0.332603 0.337734 0.339594 0.346670 0.352131 0.355333 0.358807 0.360847 0.365178 0.367846 0.374114 0.376486 0.378669 0.383384 0.386321 0.387409 0.398066 0.398253 0.402594 0.403523 0.407798 0.411161 0.417586 0.421063 0.429322 0.431813 0.437920 0.443151 0.455776 0.459486 0.467717 0.477446 0.484485 0.487471 0.495127 0.499556 0.503734 0.509314 0.512303 0.532730 0.539563 0.552375 0.561049 0.576394 0.578720 0.580200 0.591699 0.606050 0.617111 0.623852 0.626680 0.629512 0.638168 0.639512 0.642477 0.654128 0.659960 0.673675 0.678861 0.700029 0.703430 0.715350 0.719643 0.724157 0.743620 0.747267 0.769354 0.775532 0.817771 0.843221 0.864424 0.868088 0.887576 0.895117 0.897571 0.913996 0.918357 0.927126 0.934136 0.939635 0.959808 0.969122 0.971478 0.975483 0.986742 0.998628 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13276 0.85882 0.99143 0.93058 1.04393 0.97613 1.26541 0.37086 0.24012 0.39495 1.13276 0.85883 0.99119 0.92931 1.04766 1.35607 0.88258 0.37368 0.44628 0.19025 1.15909 0.83111 0.80417 0.74993 0.95129 1.03243 1.11376 0.12905 0.22082 0.25990 1.15910 0.83109 0.80490 0.75752 0.94174 0.99716 1.15487 0.12377 0.15717 0.34065 1.15967 0.83045 0.89454 0.65174 0.96081 0.98379 0.96218 0.30961 0.13553 0.09582 1.17438 0.81398 0.73323 0.65901 0.76313 0.85352 0.95117 0.05360 0.00360 0.24992 1.17429 0.81417 0.73005 0.65905 0.88593 0.87526 0.88286 0.10659 0.15532 0.15159 1.17430 0.81421 0.73181 0.64801 0.87924 0.83194 0.92878 0.09379 0.11053 0.19469 1.17441 0.81386 0.75934 0.37493 0.77096 0.90101 0.91162 0.20132 -0.19677 -0.34924 1.17439 0.81413 0.76728 0.30832 0.83852 0.86338 0.87485 -0.09119 0.04708 -0.00901 1.17439 0.81413 0.76776 0.30066 0.83793 0.91139 0.82718 -0.08065 -0.07008 0.10009 1.17434 0.81392 0.75093 0.58897 0.75677 0.91050 0.96214 0.22680 0.15209 0.23879 1.17440 0.81395 0.75647 0.58138 0.74053 0.93957 0.92516 0.21022 0.12220 0.08717 1.17431 0.81413 0.74578 0.53905 0.90682 0.85518 0.87445 0.01460 0.24539 0.20990 1.17431 0.81413 0.74553 0.54038 0.90650 0.88806 0.84270 0.00929 0.20163 0.25370 1.17431 0.81412 0.74856 0.51800 0.93117 0.85294 0.85225 0.08019 0.18640 0.15728 1.17431 0.81409 0.74811 0.52999 0.92723 0.87953 0.83033 0.08069 0.14957 0.21213 1.17439 0.81393 0.76689 0.37631 0.84108 0.83548 0.89850 0.21475 -0.09188 -0.20877 1.17440 0.81410 0.75482 0.53889 0.75668 0.90744 0.94634 0.23468 -0.06531 0.13722 1.17439 0.81402 0.75539 0.58835 0.74384 0.96245 0.90571 0.20850 0.14095 0.08863 1.17442 0.81411 0.75481 0.53467 0.92386 0.82295 0.85397 0.08067 0.16426 0.10676 1.17442 0.81411 0.75462 0.53439 0.91768 0.88303 0.80029 0.07773 0.10278 0.17075 1.17442 0.81411 0.75559 0.53254 0.91220 0.82679 0.86229 -0.02677 0.20237 0.17793 1.17442 0.81411 0.75509 0.53487 0.90791 0.88807 0.80499 -0.00878 0.15139 0.21408 1.17438 0.81421 0.75107 0.53025 0.92982 0.82975 0.85610 0.13089 0.14427 0.10351 1.17438 0.81420 0.75090 0.53024 0.92570 0.87063 0.81940 0.13923 0.05151 0.18799 0.51448 0.21525 0.51329 0.24038 0.51456 0.26503 0.51470 0.25593 0.51299 0.24918 0.50720 0.20496 0.51448 0.24199 0.51905 0.24624 0.51928 0.24327 0.51956 0.26221 0.51928 0.23758 0.51401 0.24873 0.50646 0.20474 0.51652 0.26173 0.51657 0.26185 0.51605 0.25586 0.51619 0.25920 0.51572 0.25517 0.51579 0.25541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N C C 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 H H H -0.204996 -0.208614 -0.251550 -0.267972 0.015846 -0.255540 -0.435121 -0.407296 0.638554 0.412253 0.417186 -0.575238 -0.351054 -0.379618 -0.376235 -0.315220 -0.345980 0.379315 -0.199271 -0.382223 -0.230487 -0.229806 -0.231472 -0.236151 -0.264235 -0.264175 0.270263 0.246328 0.220411 0.229366 0.237828 0.287838 0.243530 0.234707 0.237449 0.218237 0.243141 0.237267 0.288797 0.221750 0.221573 0.228087 0.224612 0.229116 0.228797 0.00000 2.64306565e-01 -2.11767878e+00 1.52424062e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6718 -5.3826 3.8742 6.6658 -150.5158 -166.7908 -145.1231 3.8486 -1.8770 -1.0605 3.6275 -12.6476 9.0201 3.8486 -1.8770 -1.0605 6.3885 -157.9425 34.2180 41.5492 -9.2106 -19.6598 -1.0602 13.8783 72.8828 -3.8037 -6426.1291 -5623.7493 -1213.8967 196.5572 -89.9683 305.2338 124.4329 -24.7357 83.4779 -1944.4542 -1407.6320 -1037.0086 -116.5928 -58.4211 88.2466 0 -1124.7723258 3.747E-9 8.305E-6 2.6969284,-9.4031846,6.7062562,2.8613273,-1.3955324,-0.7884603 C01 [X(C21H19N3O2)] 0.2643066 -2.1176788 1.5242406 @ 0.000000725 0.000016508 0.000020980 -0.000000568 -0.000006417 -0.000018414 -0.000013389 0.000009568 -0.000011058 -0.000025088 0.000007134 0.000029771 0.000001940 -0.000015507 0.000017012 0.000006686 0.000013255 -0.000021381 0.000010451 -0.000001842 0.000009512 -0.000010547 -0.000021302 -0.000012396 0.000008060 -0.000016647 0.000004511 0.000012931 -0.000004013 -0.000001965 0.000029945 -0.000001096 -0.000015025 -0.000001144 0.000009032 0.000003883 -0.000003405 -0.000003047 0.000010551 -0.000005055 -0.000007629 0.000002313 -0.000008698 -0.000006998 -0.000005079 -0.000006020 0.000007582 -0.000006703 0.000001080 0.000014801 -0.000006259 -0.000002390 0.000006710 -0.000004297 -0.000001935 -0.000000569 -0.000002276 0.000000655 -0.000000598 0.000003379 0.000006856 0.000005497 -0.000006893 0.000006894 0.000009145 -0.000005072 0.000006783 -0.000001483 0.000003528 -0.000012143 -0.000003424 0.000001269 -0.000010659 -0.000001116 -0.000006187 0.000009106 -0.000004794 0.000009510 -0.000002740 0.000004220 -0.000003898 0.000002679 -0.000003650 -0.000005219 0.000000369 -0.000000949 -0.000001816 -0.000006179 -0.000002352 0.000004951 0.000005775 0.000001379 -0.000001648 -0.000000753 -0.000000119 0.000001695 0.000001212 -0.000006585 -0.000003377 -0.000002434 -0.000001837 -0.000004603 -0.000000647 0.000003673 0.000001917 0.000004435 0.000000500 0.000001499 -0.000003559 0.000000382 0.000005328 -0.000002883 0.000000124 0.000004485 -0.000001928 -0.000003077 0.000010321 -0.000001378 -0.000004050 -0.000002674 0.000001665 -0.000001334 0.000001095 0.000003082 0.000003911 -0.000003227 0.000001637 0.000005127 0.000004202 0.000000647 0.000002283 -0.000000255 -0.000000070 -0.000000398 -0.000001992 326.2435999999998 AuxInfo=1/0/N:25,26,21,23,22,24,19,13,14,16,15,17,20,7,8,12,9,10,11,18,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(18,19)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:45O1O1NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s4s7;s6;s3;s4;s9;s9;s10;s11;s10;s11;s5s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000052817 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,19,13,14,16,15,17,20,7,8,12,9,10,11,18,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(18,19)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:45O1O1NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s4s7;s6;s3;s4;s9;s9;s10;s11;s10;s11;s5s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5283.inp" -scrdir="/scratch/" chk=000052817-Freq.chk nprocshared=4 mem=3GB #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 000052817 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 16 16 14 14 14 12 12 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000057 0.066375 0.020236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.918519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2204.6405383229 298 700 298 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:25,26,21,23,22,24,19,13,14,16,15,17,20,7,8,12,9,10,11,18,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(18,19)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:45O1O1NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s4s7;s6;s3;s4;s9;s9;s10;s11;s10;s11;s5s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280494 0.000000 7.010280 6.030640 0.000000 7.200028 6.304835 2.302186 0.000000 1.291094 1.292406 5.914310 6.125566 0.000000 6.195618 5.152757 1.478979 1.475836 5.053673 0.000000 8.094946 7.332913 1.469878 2.372196 7.079235 2.438580 0.000000 8.390704 7.566374 2.358330 1.475397 7.346279 2.453761 1.542069 0.000000 4.814512 4.177770 2.514528 2.512966 3.783765 1.544152 3.419099 3.584724 0.000000 6.958889 5.906741 1.403830 3.665009 5.887758 2.549711 2.529058 3.703380 3.195814 0.000000 7.465504 6.518295 3.634135 1.405640 6.410393 2.525635 3.728510 2.518588 3.276992 4.935398 0.000000 3.649528 2.768876 3.532527 3.692622 2.490724 2.563953 4.681667 4.884201 1.409175 3.813435 4.181739 0.000000 5.016716 5.005590 3.183907 3.013514 4.272723 2.572125 3.593480 3.792397 1.417912 3.924857 3.789695 2.437026 0.000000 7.909423 7.056288 2.455690 4.729258 6.950233 3.826259 2.933485 4.389591 4.373601 1.427478 6.083909 5.047527 4.790029 0.000000 8.769811 7.897707 4.686385 2.456888 7.764153 3.819687 4.400228 2.913207 4.617260 6.047014 1.427482 5.585640 4.903469 7.057759 0.000000 6.336825 4.993044 2.470964 4.376900 5.217504 3.010920 3.834102 4.771111 3.415577 1.427530 5.434322 3.482440 4.439451 2.448978 6.686470 0.000000 6.703556 5.638578 4.343958 2.472825 5.651165 2.954985 4.815851 3.827215 3.312121 5.454322 1.427672 3.746516 4.043803 6.758868 2.449516 5.606136 0.000000 2.382294 2.381704 4.715148 4.853302 1.484348 3.855366 5.750943 6.010217 2.433300 4.882978 5.267044 1.411014 2.788428 5.945161 6.606355 4.526122 4.739704 0.000000 4.188185 4.799946 4.474756 4.375903 3.777954 3.875431 4.924594 5.180363 2.461111 4.981374 4.975297 2.827714 1.411317 5.739910 6.054466 5.303242 4.987547 2.418628 0.000000 2.778185 3.651609 5.126638 5.159854 2.494363 4.397200 5.881032 6.163645 2.853475 5.405358 5.629686 2.470645 2.449349 6.272243 6.837993 5.353557 5.304871 1.409746 1.411238 0.000000 8.269234 7.393426 3.744861 6.046355 7.376934 5.003585 4.340639 5.780414 5.406955 2.464743 7.364325 5.813847 5.874451 1.409811 8.392971 2.819021 7.917094 6.583175 6.645088 6.981438 0.000000 9.320926 8.439349 5.994272 3.746283 8.362824 4.984362 5.802559 4.320483 5.638027 7.320137 2.464384 6.412367 5.944609 8.399659 1.409682 7.823366 2.819266 7.341039 6.947517 7.606369 9.707807 0.000000 6.786213 5.470201 3.753657 5.775643 5.780895 4.414010 4.988695 6.072781 4.667883 2.463486 6.840218 4.527985 5.589962 2.817823 8.084877 1.408760 6.964568 5.340783 6.269187 6.169539 2.432622 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1.104469 2.198442 4.424545 2.761229 4.546497 5.603272 4.662495 2.766471 5.062917 4.105427 5.675105 6.709555 5.962362 6.890336 4.083245 6.452496 5.080867 6.938850 5.090099 7.289073 3.970585 0.000000 7.992339 7.540406 2.156152 2.960155 7.104399 3.017301 1.112058 2.209627 3.541965 2.992979 4.291111 4.855061 3.287474 3.121166 4.925701 4.336356 5.360588 5.705763 4.472401 5.577671 4.485921 6.318994 5.394905 6.660788 5.474631 7.086788 4.017468 1.790790 0.000000 8.832027 8.238746 3.271826 2.142608 7.882488 3.302132 2.204248 1.106349 4.136588 4.595876 2.877012 5.504286 3.986646 5.132826 2.890187 5.733677 4.256058 6.478621 5.271825 6.413042 6.541633 4.245496 7.018920 5.264200 7.382048 5.278871 4.140046 2.811824 2.397016 0.000000 9.222679 8.192167 2.925524 2.142184 8.113207 3.091442 2.201745 1.110678 4.438064 4.139389 2.825146 5.627792 4.831335 4.785651 2.925332 5.132332 4.128142 6.854932 6.232098 7.140633 6.113525 4.239351 6.387345 5.136430 6.822892 5.200390 3.522165 2.380637 3.067916 1.793697 0.000000 3.955721 2.405516 3.768316 4.011162 2.672992 2.799406 5.075042 5.237039 2.194556 3.899749 4.382878 1.094984 3.445301 5.226863 5.804593 3.238560 3.775127 2.163191 3.921899 3.445846 5.876145 6.550179 4.216947 4.857284 5.471038 6.169311 2.400143 5.884739 5.447782 6.000632 5.804627 0.000000 6.089167 6.075601 3.115300 2.754583 5.367604 2.760743 3.051022 3.173565 2.173165 4.059202 3.635722 3.425858 1.095243 4.746795 4.517619 4.877680 4.246113 3.883404 2.175966 3.439868 5.963943 5.659958 6.064250 5.447641 6.549437 6.072706 3.814928 4.116341 2.569007 3.139864 4.274247 4.351513 0.000000 8.555655 7.863581 2.701435 4.753897 7.640220 4.147464 2.586759 4.114048 4.740600 2.193449 6.147694 5.636661 4.904399 1.094447 6.957924 3.448575 7.012458 6.503505 5.894998 6.640281 2.164711 8.347412 3.911921 8.391742 3.438874 8.999614 4.751520 2.239136 2.564449 4.684050 4.528150 5.951509 4.620387 0.000000 9.485697 8.677826 4.715883 2.702808 8.488021 4.163564 4.100156 2.562266 5.074000 6.095813 2.194265 6.204146 5.208796 6.925759 1.094293 6.929485 3.449561 7.238012 6.421021 7.361493 8.298907 2.163805 8.301735 3.911918 8.924924 3.438615 4.576994 4.623316 4.578130 2.284660 2.451228 6.491061 4.615009 6.668062 0.000000 5.803812 4.213218 2.729185 4.112241 4.594427 2.703862 4.192020 4.811227 3.056042 2.195168 4.947027 2.856894 4.306605 3.449223 6.268750 1.093458 4.878862 4.013392 5.150520 5.044564 3.912073 7.278806 2.160700 6.130245 3.436910 7.236734 2.211187 4.622330 4.778008 5.798093 5.151160 2.352618 4.882627 4.368626 6.672284 0.000000 5.730195 4.553979 4.096573 2.731484 4.627763 2.630033 4.866950 4.193674 2.694808 5.008531 2.195730 2.802868 3.651678 6.379339 3.449853 4.943179 1.093367 3.813092 4.482057 4.567329 7.426490 3.912248 6.243364 2.161097 7.385816 3.437206 2.322036 5.760372 5.379804 4.756783 4.605973 2.733782 4.120020 6.775143 4.369906 4.120853 0.000000 4.850561 5.772675 5.216164 5.049805 4.661660 4.747650 5.422027 5.674451 3.450571 5.751987 5.635586 3.922337 2.176520 6.336146 6.551978 6.215276 5.768266 3.414235 1.094673 2.171097 7.246056 7.427666 7.136060 6.752574 7.621622 7.532318 5.594921 6.434230 4.782641 5.569439 6.768059 5.016493 2.506314 6.340387 6.814807 6.159566 5.389925 0.000000 2.436070 3.976448 6.186193 6.227431 2.693659 5.489715 6.913457 7.215857 3.946018 6.386673 6.639180 3.450349 3.453290 7.170995 7.805220 6.274037 6.244938 2.169581 2.198663 1.092968 7.778301 8.499630 6.960008 7.105626 7.693203 8.201753 5.938072 7.912695 6.535740 7.405927 8.210115 4.327907 4.361364 7.535958 8.340716 5.980935 5.504751 2.535135 0.000000 9.143045 8.396628 4.619048 6.893453 8.321312 5.955679 4.965357 6.460648 6.346641 3.450560 8.247659 6.816472 6.666653 2.165764 9.198356 3.915157 8.889982 7.513302 7.386575 7.793669 1.096196 10.547013 3.430411 10.280089 2.179071 11.052380 6.275857 4.562542 4.982028 7.127814 6.772189 6.938200 6.656563 2.474505 9.007298 5.008262 8.444798 7.876875 8.538586 0.000000 10.367811 9.531812 6.837972 4.620139 9.434333 5.944492 6.474418 4.942583 6.642526 8.187150 3.450153 7.477329 6.852265 9.185215 2.165441 8.773726 3.915407 8.389443 7.849046 8.583408 10.518588 1.096190 10.163497 3.429975 10.976588 2.179111 6.072755 7.032312 6.960463 4.710284 4.746668 7.636464 6.457456 9.043261 2.472925 8.279360 5.008427 8.241458 9.457433 11.307679 0.000000 6.618851 5.135732 4.631309 6.465217 5.639827 5.055380 5.953330 6.921880 5.197047 3.448582 7.397333 4.769842 6.217775 3.913678 8.690464 2.163542 7.329176 5.481951 6.779051 6.461079 3.430267 9.727261 1.095912 8.540706 2.179882 9.677232 4.666861 6.092656 6.392512 7.896385 7.207042 4.272873 6.818999 5.007799 9.010522 2.467802 6.514627 7.700264 7.173505 4.343424 10.710627 0.000000 7.127246 6.051804 6.423100 4.633742 6.224021 4.993497 6.977897 5.944472 5.075606 7.410865 3.448745 5.046564 5.771144 8.776178 3.913837 7.308164 2.164012 5.729058 6.380625 6.376548 9.841292 3.429887 8.566046 1.096060 9.765201 2.179403 4.618882 7.815828 7.507495 6.283284 6.128266 4.881690 6.121273 9.116307 5.007966 6.407464 2.468263 7.127190 7.111219 10.860184 4.342992 8.719275 0.000000 8.314029 7.281291 5.361895 7.592555 7.497646 6.329494 6.278854 7.599687 6.552025 3.958495 8.781625 6.502988 7.220979 3.449518 9.944899 3.449294 9.051780 7.115437 7.779755 7.738269 2.185235 11.160122 2.185320 10.376754 1.094589 11.372030 6.276957 6.102219 6.506735 8.460837 7.882535 6.315199 7.570892 4.340979 10.011604 4.337496 8.374754 8.483150 8.398109 2.519888 12.051999 2.520156 10.730216 0.000000 9.401814 8.483164 7.536209 5.364109 8.533682 6.289891 7.640702 6.261684 6.676741 8.748550 3.958551 7.060201 7.107078 9.981311 3.449726 8.961005 3.449936 7.814778 7.863975 8.209983 11.200868 2.185335 10.307790 2.185280 11.365093 1.094631 6.120951 8.359003 8.167873 6.299930 6.218235 7.042254 7.088815 10.091490 4.340413 8.207510 4.337912 8.402922 8.969740 12.131680 2.519885 10.623413 2.519820 12.393847 0.000000 C21H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:25,26,21,23,22,24,19,13,14,16,15,17,20,7,8,12,9,10,11,18,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(14,15)(18,19)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:45O1O1NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s3;s4s7;s6;s3;s4;s9;s9;s10;s11;s10;s11;s5s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2202855 0.1682252 0.1131334 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= 18915 NPrTT= 97623 LenC2= 16298 LenP2D= 50931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.23D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 284 284 284 285 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1124.26150293376 -1124.39214945391 -0.130646520146 -1122.49507853839 1.897070915521 -1124.58078108895 -2.085702550564 -1124.15495108630 0.425830002651 -1124.70646589442 -0.551514808117 -1124.73094168318 -0.024475788765 -1124.75061953059 -0.019677847410 -1124.77012498952 -0.019505458928 -1124.77201659613 -0.001891606611 -1124.77217670982 -0.000160113687 -1124.77220901880 -0.000032308978 -1124.77221822847 -0.000009209676 -1124.77222542309 -0.000007194619 -1124.77224338115 -0.000017958055 -1124.77225405946 -0.000010678318 -1124.77225246191 0.000001597557 -1124.77225440851 -0.000001946603 -1124.77225458016 -0.000000171647 -1124.77225461496 -0.000000034800 -1124.77225461610 -0.000000001139 -1124.77225461619 -0.000000000092 -1124.77225461622 -0.000000000031 -1124.77225461620 0.000000000016 -1124.77225462 24 1.119244353887e+03 -7.026534580291e+03 2.577877433465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 8.69D+02 1.67D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.61D+02 5.12D+00. 135 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.44D+00 8.06D-02. 135 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.03D-03 2.58D-03. 103 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.74D-07 3.96D-05. 17 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.68D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.31D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 663 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.375 -1.276 279.327 9.560 -31.549 202.624 526.362 -37.128 556.579 29.213 -94.741 474.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10001.800S 2017-05-18T07:36:12.000+02:00 -18.80158 -18.80150 -14.21203 -14.03593 -14.03560 -10.00065 -9.97931 -9.95790 -9.95643 -9.95446 -9.95332 -9.94399 -9.94201 -9.94072 -9.93903 -9.93832 -9.90677 -9.90662 -9.90586 -9.90582 -9.90417 -9.90399 -9.90397 -9.90308 -9.89742 -9.89739 -1.11046 -0.95510 -0.92617 -0.85310 -0.82241 -0.77694 -0.76149 -0.75292 -0.73154 -0.70971 -0.68786 -0.67756 -0.67290 -0.66140 -0.64711 -0.61091 -0.59839 -0.57764 -0.56048 -0.54776 -0.54730 -0.52517 -0.51907 -0.50460 -0.49863 -0.47165 -0.46952 -0.46937 -0.46094 -0.45561 -0.44073 -0.43998 -0.43012 -0.42402 -0.41631 -0.41522 -0.40206 -0.39567 -0.38863 -0.38754 -0.38394 -0.37518 -0.37444 -0.37282 -0.35507 -0.35384 -0.34969 -0.34270 -0.32836 -0.32666 -0.31846 -0.31580 -0.30207 -0.30130 -0.27119 -0.26873 -0.26099 -0.25988 -0.25692 -0.25179 -0.23970 -0.22603 -0.22552 -0.17961 -0.17484 -0.13998 -0.07081 -0.05480 -0.03778 -0.03635 -0.02751 -0.02078 0.04703 0.05439 0.05632 0.05858 0.07228 0.07843 0.08794 0.09253 0.09982 0.10541 0.10640 0.10902 0.11501 0.12569 0.12685 0.13089 0.13342 0.13510 0.13828 0.14020 0.14457 0.15404 0.15869 0.16349 0.16503 0.17453 0.18258 0.18988 0.19184 0.19364 0.19976 0.20565 0.21578 0.21796 0.22062 0.23213 0.23616 0.23904 0.24423 0.24773 0.25669 0.26245 0.26944 0.27416 0.28152 0.28245 0.28569 0.28801 0.29425 0.30029 0.30758 0.30991 0.31570 0.32159 0.32821 0.33259 0.33772 0.33961 0.34666 0.35212 0.35538 0.35880 0.36088 0.36521 0.36787 0.37412 0.37650 0.37869 0.38339 0.38634 0.38745 0.39807 0.39825 0.40264 0.40352 0.40780 0.41123 0.41764 0.42110 0.42931 0.43183 0.43794 0.44318 0.45580 0.45952 0.46773 0.47745 0.48450 0.48748 0.49513 0.49955 0.50374 0.50932 0.51234 0.53272 0.53957 0.55238 0.56104 0.57641 0.57874 0.58019 0.59166 0.60607 0.61710 0.62382 0.62669 0.62949 0.63821 0.63951 0.64250 0.65406 0.65985 0.67366 0.67892 0.70003 0.70345 0.71534 0.71964 0.72418 0.74361 0.74729 0.76935 0.77554 0.81776 0.84321 0.86444 0.86810 0.88760 0.89511 0.89758 0.91401 0.91836 0.92714 0.93414 0.93962 0.95979 0.96913 0.97148 0.97550 0.98674 0.99866 1.00293 1.01813 1.02207 1.03520 1.04916 1.05539 1.09485 1.10018 1.12435 1.14003 1.14350 1.14742 1.16419 1.17904 1.19784 1.20371 1.23751 1.27341 1.29184 1.29980 1.32564 1.34118 1.36885 1.37760 1.39689 1.41730 1.48438 1.49911 1.51917 1.55017 1.58731 1.65258 1.74838 22.26300 22.30811 22.31444 22.50394 22.52849 22.54161 22.55537 22.55946 22.56076 22.56440 22.61557 22.62215 22.63497 22.63850 22.64537 22.68541 22.68897 22.69540 22.75978 22.77854 22.78137 31.34607 31.56375 31.57962 41.44786 41.55381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N C C 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 H H H -0.204990 -0.208606 -0.251684 -0.267980 0.015870 -0.255559 -0.434795 -0.407299 0.638784 0.412317 0.417101 -0.575179 -0.351397 -0.379301 -0.376223 -0.315492 -0.345874 0.379256 -0.199249 -0.382208 -0.230544 -0.229799 -0.231411 -0.236071 -0.264255 -0.264199 0.270301 0.246288 0.220294 0.229311 0.237824 0.287845 0.243661 0.234625 0.237372 0.218258 0.243047 0.237282 0.288801 0.221765 0.221564 0.228055 0.224583 0.229116 0.228795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.204990 -0.208606 -0.251684 -0.267980 0.015870 0.014742 0.031786 0.059836 0.638784 0.412317 0.417101 -0.287334 -0.107736 -0.144676 -0.138851 -0.097234 -0.102827 0.379256 0.038034 -0.093407 -0.008779 -0.008235 -0.003356 -0.011488 -0.035139 -0.035404 0.00000 8.02174938e-01 -2.03769657e+00 1.44234980e+00 3.14375194e+02 -1.27608109e+00 2.79326575e+02 9.55991257e+00 -3.15489133e+01 2.02623514e+02 -9.7291 -5.3753 -0.0002 0.0005 0.0006 4.2130 12.0744 23.7601 33.2378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4610 23.7303 33.2110 49.6971 56.7119 58.7727 74.9430 107.7129 114.7365 140.6010 166.0146 173.9546 183.8382 199.4044 233.3579 248.7313 284.5905 291.2880 309.2551 389.7285 401.4979 410.3985 411.2541 425.6688 433.7871 482.5983 505.6575 508.8825 520.0641 584.1239 613.0024 614.4014 620.8277 648.3477 651.1449 671.1932 689.0946 690.2165 695.6558 703.3621 753.3389 754.3116 768.6470 781.1569 809.6359 811.3861 821.8137 840.5300 869.0927 869.8684 895.7796 909.5142 935.5438 952.4886 955.8793 957.4219 969.9601 975.4900 978.4832 979.1774 983.0039 989.4941 990.5753 999.7017 1027.9095 1031.6327 1036.4071 1084.4489 1085.8515 1088.7215 1091.7187 1099.7528 1170.7348 1171.6704 1173.1893 1174.7020 1179.0305 1193.4719 1197.6125 1200.3756 1200.8621 1219.3781 1232.6612 1277.9572 1295.8039 1325.4515 1329.5877 1331.1233 1337.5858 1348.2123 1359.6811 1369.9078 1375.7531 1383.2712 1389.6422 1410.6535 1437.6367 1448.7182 1451.5002 1473.8884 1488.7346 1498.2294 1501.3671 1506.2060 1580.0131 1581.8998 1591.5841 1613.1228 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