Gaussian 09 GINC-KIMIK2020 CBGUSER 000244828 EM64L-G09RevD.01 23-Jan-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 388.28979999999973 0 1 AuxInfo=1/0/N:31,30,28,29,26,27,24,25,22,23,18,19,10,11,20,21,14,15,17,12,7,6,13,8,16,9,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:49O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s4;s1s6;s6;s6;s9;s5;s8s10;s8s11;s2s7;s16;s7;s7;s13s18;s13s19;s12;s12;s17;s17;s22;s23;s24;s25;s26s27;s28s29;s10;s11;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3297.inp" -scrdir="/scratch/" chk=000244828.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 000244828 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 16 16 16 14 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 R52 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 9 16 4 5 8 13 9 10 11 16 18 19 14 15 12 14 32 15 33 22 23 20 21 34 35 17 24 25 20 36 21 37 38 39 26 40 27 41 28 42 29 43 30 44 30 45 31 46 31 47 48 49 1.2119 1.2139 1.2391 1.2833 1.4821 1.43 1.5069 1.4 1.402 1.4958 1.4052 1.401 1.4023 1.4061 1.4911 1.3975 1.0935 1.3938 1.0924 1.4028 1.4043 1.4143 1.4049 1.0955 1.0971 1.497 1.4018 1.4026 1.3905 1.0922 1.3963 1.0941 1.0905 1.0952 1.3967 1.091 1.3968 1.0936 1.3972 1.0909 1.3974 1.0923 1.3997 1.0893 1.3987 1.0894 1.3994 1.0888 1.3987 1.0889 1.0903 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 5 4 9 9 10 16 16 18 4 4 14 1 1 6 6 6 14 6 6 15 9 9 22 5 5 20 8 8 10 8 8 11 2 2 7 16 16 24 7 7 20 7 7 21 13 13 18 13 13 19 12 12 26 12 12 27 17 17 28 17 17 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 4 4 4 5 6 6 6 7 7 7 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 5 8 8 13 10 11 11 18 19 19 14 15 15 6 12 12 14 32 32 15 33 33 22 23 23 20 21 21 10 34 34 11 35 35 7 17 17 24 25 25 20 36 36 21 37 37 18 38 38 19 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 30 45 45 31 46 46 31 47 47 27 48 48 29 49 49 127.3052 116.9428 115.7519 124.3081 119.0393 120.4216 120.5126 121.3147 118.7216 119.9373 121.6678 117.0305 121.3017 120.4287 122.3417 117.2291 120.1871 119.8744 119.9347 119.9173 120.1925 119.8897 121.8135 118.2673 119.9025 113.6653 125.8973 120.4367 118.8844 120.796 120.3186 119.1914 119.7786 121.0299 121.1965 121.2644 117.539 121.217 118.6995 120.054 120.3186 119.911 119.7689 120.4486 119.5276 120.023 119.4689 119.7659 120.7651 119.3792 120.5463 120.0735 119.8853 120.3268 119.7861 120.0195 119.4155 120.5642 119.8377 120.1319 120.0287 119.9178 119.5651 120.5153 120.0979 119.9338 119.9682 119.9434 119.9471 120.1088 120.0716 119.9272 120.0011 119.9769 119.9225 120.0992 120.1449 119.9012 119.9536 120.1333 119.9155 119.9507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 3 3 5 5 4 4 10 10 11 11 9 9 11 11 9 9 10 10 18 18 19 19 16 16 19 19 16 16 18 18 4 4 15 15 4 4 14 14 1 1 6 6 6 6 32 32 6 6 33 33 9 9 23 23 9 9 22 22 5 5 21 21 5 5 20 20 2 2 7 7 16 16 25 25 16 16 24 24 7 7 36 36 7 7 37 37 12 12 40 40 12 12 41 41 17 17 42 42 17 17 43 43 22 22 44 44 23 23 45 45 24 24 46 46 25 25 47 47 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 5 5 8 8 8 8 13 13 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 17 17 17 17 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 13 13 14 15 14 15 20 21 1 12 1 12 14 32 14 32 15 33 15 33 2 17 2 17 20 36 20 36 21 37 21 37 10 34 10 34 11 35 11 35 22 23 22 23 8 34 8 34 8 35 8 35 26 40 26 40 27 41 27 41 18 38 18 38 19 39 19 39 24 25 24 25 28 42 28 42 29 43 29 43 13 38 13 38 13 39 13 39 30 44 30 44 30 45 30 45 31 46 31 46 31 47 31 47 27 48 27 48 26 48 26 48 29 49 29 49 28 49 28 49 0.1811 -179.8526 -176.9472 3.0757 3.0828 -176.8943 -179.0363 1.2575 -49.432 130.8401 128.7057 -51.0222 178.9517 -0.3467 0.8158 -178.4827 -178.5287 1.2142 -0.4186 179.3243 -144.7972 35.2167 33.333 -146.6532 178.8048 -0.7607 0.697 -178.8685 -179.3882 0.2824 -1.2315 178.439 179.8762 -0.4911 -0.1476 179.485 -179.485 0.3973 0.5378 -179.5799 154.0607 -24.4523 -26.217 155.27 -0.5275 179.8381 178.7706 -0.8639 -0.2511 179.8681 -179.9948 0.1244 -179.0871 0.4332 -0.5979 178.9224 179.5018 -0.1671 0.9594 -178.7094 179.7697 -0.289 -0.5064 179.435 179.6697 0.0306 -0.0182 -179.6573 -141.0089 37.018 38.9772 -142.9959 178.647 -0.8814 0.6465 -178.8818 -179.1676 0.3521 -1.1172 178.4026 0.1648 -179.7759 179.7309 -0.2098 0.8877 -179.4715 -178.7811 0.8596 -0.0795 179.83 -179.6024 0.3071 -0.6413 179.6806 179.0237 -0.6544 0.1484 -179.7312 179.6772 -0.2024 0.7914 -179.647 -178.7238 0.8379 0.3993 -179.7952 -179.5101 0.2954 -0.0375 -179.843 179.6401 -0.1654 -0.4744 179.7811 179.4051 -0.3394 0.0027 179.7471 -179.5582 0.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 24753 NPrTT= 128976 LenC2= 16291 LenP2D= 50158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.27D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00603 0.00803 0.01298 0.01365 0.01472 0.01533 0.01611 0.01658 0.01681 0.01766 0.01877 0.01974 0.01985 0.02025 0.02043 0.02050 0.02062 0.02065 0.02075 0.02083 0.02084 0.02086 0.02089 0.02091 0.02097 0.02099 0.02101 0.02103 0.02105 0.02106 0.02108 0.02108 0.02111 0.02112 0.02113 0.02115 0.02119 0.02121 0.02137 0.02143 0.02448 0.02788 0.03000 0.03778 0.04439 0.15388 0.15588 0.15879 0.15990 0.15994 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16013 0.16046 0.16058 0.20881 0.21702 0.21991 0.22000 0.22005 0.22010 0.22092 0.22682 0.23020 0.23412 0.23432 0.23560 0.23752 0.24234 0.24925 0.24945 0.24967 0.24998 0.25040 0.25068 0.25606 0.26811 0.30802 0.31483 0.32591 0.32754 0.33714 0.34059 0.34139 0.34341 0.34391 0.34403 0.34417 0.34480 0.34535 0.34608 0.34658 0.34740 0.34746 0.34787 0.34864 0.34883 0.34899 0.34940 0.34971 0.36270 0.37730 0.39496 0.40695 0.41291 0.41543 0.41595 0.41659 0.41861 0.42322 0.42457 0.44266 0.44454 0.44806 0.45082 0.45243 0.45415 0.45478 0.45565 0.45739 0.45813 0.45877 0.45952 0.46101 0.46354 0.46629 0.49295 0.59173 0.71055 0.83178 0.93272 0.98565 RFO step: Lambda=-1.72770737D-07. 1 2 0.00071135 0.00000030 0.00000016 0.00000011 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 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.40294 2.40490 2.49618 2.50469 2.78532 2.66846 2.84762 2.68670 2.68460 2.84138 2.69148 2.68495 2.67506 2.66716 2.83717 2.65437 2.06824 2.66203 2.06768 2.68715 2.68676 2.70372 2.71108 2.06238 2.06436 2.84000 2.68658 2.68635 2.64882 2.06783 2.65492 2.06918 2.06795 2.05790 2.66806 2.06923 2.66123 2.06927 2.66851 2.06931 2.66152 2.06935 2.67242 2.06994 2.67721 2.06982 2.67259 2.07013 2.67680 2.06998 2.07062 2.07075 2.22666 2.04542 2.01110 2.11813 2.06042 2.14217 2.07838 2.14425 2.06423 2.07253 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0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00006 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00007 -0.00003 -0.00007 -0.00004 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00005 -0.00002 0.00007 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00042 0.00025 0.00019 0.00016 0.00034 0.00032 0.00071 0.00036 -0.00037 -0.00036 -0.00018 -0.00017 0.00006 0.00009 -0.00012 -0.00009 -0.00011 -0.00009 0.00008 0.00010 0.00003 0.00000 0.00027 0.00023 0.00013 0.00007 -0.00011 -0.00017 -0.00001 -0.00012 0.00022 0.00010 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00006 -0.00005 -0.00009 0.00025 0.00010 0.00024 0.00009 0.00009 0.00008 0.00005 0.00005 0.00001 0.00005 -0.00001 0.00003 -0.00013 -0.00010 0.00002 0.00005 0.00009 0.00008 -0.00005 -0.00006 -0.00006 -0.00013 0.00026 0.00018 0.00023 0.00018 -0.00015 -0.00020 -0.00007 0.00016 -0.00004 0.00020 0.00020 0.00018 -0.00004 -0.00005 -0.00017 -0.00014 0.00006 0.00008 -0.00013 -0.00005 -0.00007 0.00001 -0.00009 -0.00004 0.00003 0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00007 -0.00004 -0.00004 -0.00008 -0.00004 -0.00007 0.00001 0.00005 0.00004 0.00008 0.00002 0.00006 0.00003 0.00007 0.00000 -0.00004 -0.00003 -0.00006 0.00002 0.00001 -0.00001 -0.00005 -0.00011 -0.00005 0.00001 0.00001 -0.00001 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00012 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00007 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00017 0.00007 0.00010 -0.00019 -0.00003 0.00007 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00002 -0.00010 0.00012 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00002 0.00010 -0.00013 0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 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-0.00015 -0.00020 0.00003 0.00002 -0.00002 -0.00003 0.00010 -0.00001 0.00005 -0.00006 -0.00010 0.00001 -0.00012 -0.00001 -0.00010 -0.00001 -0.00005 0.00004 0.00006 -0.00003 0.00008 -0.00001 2.40296 2.40492 2.49617 2.50464 2.78520 2.66841 2.84763 2.68671 2.68459 2.84128 2.69148 2.68495 2.67508 2.66719 2.83705 2.65435 2.06823 2.66201 2.06767 2.68712 2.68677 2.70372 2.71102 2.06238 2.06436 2.83993 2.68656 2.68636 2.64879 2.06784 2.65490 2.06918 2.06795 2.05792 2.66804 2.06923 2.66121 2.06927 2.66850 2.06931 2.66151 2.06934 2.67241 2.06993 2.67719 2.06981 2.67258 2.07012 2.67678 2.06997 2.07061 2.07074 2.22649 2.04549 2.01121 2.11794 2.06039 2.14224 2.07834 2.14427 2.06422 2.07252 2.11113 2.05126 2.12078 2.08004 2.09823 2.10491 2.11127 2.06554 2.10635 2.10517 2.09427 2.08323 2.14040 2.05999 2.08098 1.95676 2.25198 2.07442 2.07276 2.08399 2.12643 2.07769 2.07729 2.12820 2.08422 2.09313 2.10584 2.14174 2.05903 2.08047 2.09831 2.09547 2.08884 2.12554 2.06051 2.09712 2.11257 2.05600 2.11460 2.08270 2.09114 2.10934 2.09823 2.09541 2.08887 2.10216 2.06536 2.11565 2.09842 2.09445 2.08965 2.10276 2.06494 2.11546 2.09670 2.09149 2.09498 2.09473 2.09410 2.09435 2.09691 2.09139 2.09487 2.09467 2.09412 2.09439 2.09330 2.09459 2.09526 2.09286 2.09473 2.09556 0.00038 -3.13888 3.13737 0.00164 -0.00630 3.14116 3.13406 0.00029 -0.48140 2.66254 2.58791 -0.55133 3.09804 -0.03586 0.02601 -3.10790 -3.07923 0.02763 -0.01063 3.09623 -2.60774 0.53034 0.46208 -2.68303 3.07984 -0.02546 0.01035 -3.09495 -3.09866 0.03721 -0.02583 3.11004 -3.13964 -0.00191 -0.00416 3.13358 -3.12838 0.01544 0.01911 -3.12025 2.63897 -0.43737 -0.50500 2.70185 -0.01866 3.12689 3.11506 -0.02258 -0.01145 3.12784 -3.11853 0.02077 -3.08376 0.01834 -0.00818 3.09392 3.10135 -0.03420 0.02273 -3.11282 3.13213 -0.01496 -0.01639 3.11970 3.13461 -0.00215 0.00129 -3.13548 -2.62462 0.44936 0.52050 -2.68870 3.08177 -0.02049 0.00858 -3.09368 -3.09959 0.03472 -0.02316 3.11114 0.01049 -3.12541 3.11593 -0.01997 0.01992 -3.12655 -3.11584 0.02088 -0.01095 3.12473 -3.11321 0.02248 -0.01809 3.12838 3.11729 -0.01943 0.01094 -3.12412 3.11331 -0.02175 0.01815 -3.12869 -3.11594 0.02040 0.01576 -3.13419 -3.11992 0.01332 -0.00126 -3.13449 3.13546 0.00222 -0.01612 3.13435 3.11893 -0.01378 0.00160 3.13431 -3.13475 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000020 0.002943 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.190222e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 9 16 4 5 8 13 9 10 11 16 18 19 14 15 12 14 32 15 33 22 23 20 21 34 35 17 24 25 20 36 21 37 38 39 26 40 27 41 28 42 29 43 30 44 30 45 31 46 31 47 48 49 1.2716 1.2726 1.3209 1.3254 1.4739 1.4121 1.5069 1.4217 1.4206 1.5036 1.4243 1.4208 1.4156 1.4114 1.5014 1.4046 1.0945 1.4087 1.0942 1.422 1.4218 1.4307 1.4346 1.0914 1.0924 1.5029 1.4217 1.4216 1.4017 1.0942 1.4049 1.095 1.0943 1.089 1.4119 1.095 1.4083 1.095 1.4121 1.095 1.4084 1.0951 1.4142 1.0954 1.4167 1.0953 1.4143 1.0955 1.4165 1.0954 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 5 4 9 9 10 16 16 18 4 4 14 1 1 6 6 6 14 6 6 15 9 9 22 5 5 20 8 8 10 8 8 11 2 2 7 16 16 24 7 7 20 7 7 21 13 13 18 13 13 19 12 12 26 12 12 27 17 17 28 17 17 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 4 4 4 5 6 6 6 7 7 7 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 5 8 8 13 10 11 11 18 19 19 14 15 15 6 12 12 14 32 32 15 33 33 22 23 23 20 21 21 10 34 34 11 35 35 7 17 17 24 25 25 20 36 36 21 37 37 18 38 38 19 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 30 45 45 31 46 46 31 47 47 27 48 48 29 49 49 127.5782 117.1939 115.2277 121.3599 118.0533 122.7375 119.0824 122.8564 118.2719 118.7469 120.9571 117.5256 121.5165 119.1785 120.2256 120.5958 120.966 118.3493 120.6832 120.6164 119.9935 119.3607 122.6322 118.0317 119.2324 112.1084 129.0364 118.8536 118.758 119.4039 121.8376 119.0406 119.0216 121.9377 119.4177 119.9277 120.6544 122.7111 117.9745 119.2031 120.2224 120.0616 119.6836 121.7853 118.0594 120.1545 121.0439 117.7984 121.1569 119.3291 119.8152 120.8551 120.2198 120.0568 119.6854 120.4439 118.339 121.2162 120.2298 120.0034 119.729 120.4789 118.3134 121.2063 120.1317 119.8337 120.0337 120.0194 119.9828 119.9972 120.1441 119.8276 120.0273 120.0159 119.9837 119.9997 119.9374 120.0113 120.0495 119.9122 120.019 120.0668 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 8 3 3 5 5 4 4 10 10 11 11 9 9 11 11 9 9 10 10 18 18 19 19 16 16 19 19 16 16 18 18 4 4 15 15 4 4 14 14 1 1 6 6 6 6 32 32 6 6 33 33 9 9 23 23 9 9 22 22 5 5 21 21 5 5 20 20 2 2 7 7 16 16 25 25 16 16 24 24 7 7 36 36 7 7 37 37 12 12 40 40 12 12 41 41 17 17 42 42 17 17 43 43 22 22 44 44 23 23 45 45 24 24 46 46 25 25 47 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 5 5 8 8 8 8 13 13 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 17 17 17 17 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 13 13 14 15 14 15 20 21 1 12 1 12 14 32 14 32 15 33 15 33 2 17 2 17 20 36 20 36 21 37 21 37 10 34 10 34 11 35 11 35 22 23 22 23 8 34 8 34 8 35 8 35 26 40 26 40 27 41 27 41 18 38 18 38 19 39 19 39 24 25 24 25 28 42 28 42 29 43 29 43 13 38 13 38 13 39 13 39 30 44 30 44 30 45 30 45 31 46 31 46 31 47 31 47 27 48 27 48 26 48 26 48 29 49 29 49 28 49 28 -0.0169 -179.8643 179.7786 0.1073 -0.3574 179.9714 179.5225 0.0017 -27.5529 152.5747 148.3105 -31.5619 177.5057 -2.0538 1.487 -178.0726 -176.4254 1.5936 -0.6027 177.4163 -149.42 30.4095 26.4641 -153.7063 176.459 -1.4647 0.5935 -177.3302 -177.5417 2.1311 -1.485 178.1879 -179.891 -0.1136 -0.233 179.5444 -179.2378 0.8864 1.0929 -178.7829 151.2359 -25.0306 -28.893 154.8405 -1.0717 179.1566 178.4775 -1.2942 -0.6596 179.2123 -178.6911 1.1809 -176.6825 1.0675 -0.459 177.2909 177.6898 -1.9576 1.2926 -178.3547 179.4731 -0.8436 -0.9519 178.7314 179.5752 -0.1482 0.0822 -179.6413 -150.3599 25.769 29.8115 -154.0596 176.5719 -1.1853 0.4886 -177.2687 -177.5906 1.9889 -1.3219 178.2577 0.6096 -179.063 178.5412 -1.1314 1.1417 -179.1378 -178.5244 1.1961 -0.6295 179.029 -178.3878 1.2707 -1.0342 179.2438 178.6029 -1.1191 0.6248 -178.9984 178.3882 -1.235 1.038 -179.2617 -178.5292 1.1711 0.897 -179.5751 -178.7609 0.7671 -0.0662 -179.594 179.6558 0.128 -0.9179 179.5854 178.7046 -0.7921 0.088 179.5844 -179.6122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.28979999999973 AuxInfo=1/0/N:31,30,28,29,26,27,24,25,22,23,18,19,10,11,20,21,14,15,17,12,7,6,13,8,16,9,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:49O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s4;s1s6;s6;s6;s9;s5;s8s10;s8s11;s2s7;s16;s7;s7;s13s18;s13s19;s12;s12;s17;s17;s22;s23;s24;s25;s26s27;s28s29;s10;s11;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.445718 0.000000 7.180581 7.005746 0.000000 6.456488 7.173679 1.239080 0.000000 7.016385 6.429695 2.260436 1.283296 0.000000 2.364136 11.358650 4.919917 4.260152 4.981659 0.000000 11.197023 2.364744 5.202212 5.116977 4.220133 9.200149 0.000000 4.995478 8.613643 2.322929 1.482069 2.344369 2.778959 6.499110 0.000000 1.211879 12.852006 6.396198 5.766856 6.457674 1.506888 10.677492 4.285560 0.000000 2.961031 10.576477 4.733496 3.785429 4.172343 1.399974 8.344711 2.411030 2.505729 0.000000 3.485110 10.901323 4.080640 3.748470 4.757127 1.402049 8.860831 2.414917 2.525085 2.432867 0.000000 2.371844 13.664760 7.062161 6.595226 7.403998 2.559386 11.591697 5.158894 1.491149 3.688941 3.099654 0.000000 8.436929 5.011249 2.846970 2.400058 1.429962 6.404988 2.795673 3.714958 7.885809 5.591466 6.102169 8.808529 0.000000 4.305884 9.181312 3.606176 2.518999 2.776826 2.425002 6.950902 1.402343 3.796036 1.397543 2.814607 4.872263 4.194068 0.000000 4.677807 9.559313 2.687350 2.463312 3.601561 2.420312 7.568785 1.406126 3.803652 2.808051 1.393848 4.436787 4.859621 2.447999 0.000000 12.684946 1.213895 6.593606 6.592849 5.715716 10.695747 1.495808 7.989599 12.172852 9.831268 10.340568 13.080015 4.291066 8.439512 9.033816 0.000000 13.318949 2.366572 7.686737 7.542502 6.542736 11.481739 2.559096 8.862698 12.922316 10.516511 11.246202 13.934829 5.177797 9.153716 9.990307 1.496977 0.000000 10.419001 3.564684 5.222141 4.803632 3.673313 8.564786 1.405186 6.016760 9.991440 7.559189 8.430005 10.988134 2.422517 6.200380 7.244504 2.529200 3.019219 0.000000 10.723400 2.878188 4.167579 4.365158 3.770476 8.604000 1.401047 5.831613 10.107587 7.927692 8.078184 10.929721 2.418327 6.538365 6.723746 2.492903 3.766012 2.429502 0.000000 9.033272 4.738043 4.230586 3.598753 2.380859 7.188688 2.425028 4.699425 8.606045 6.168846 7.111655 9.618740 1.414277 4.813067 5.981858 3.802845 4.381226 1.390505 2.806392 0.000000 9.378817 4.249586 2.809786 2.978154 2.524767 7.230159 2.428053 4.452658 8.735995 6.613235 6.681972 9.546942 1.404917 5.239287 5.328659 3.784477 4.933013 2.810071 1.396325 2.446852 0.000000 3.598988 13.244962 6.757127 6.386757 7.232533 2.979514 11.295301 5.069412 2.529162 3.995429 3.211029 1.402776 8.574645 4.945288 4.331766 12.757401 13.714143 10.768141 10.583462 9.438823 9.223115 0.000000 2.852713 15.017302 8.319963 7.901624 8.733503 3.799179 12.933485 6.460766 2.485788 4.934060 4.272156 1.404338 10.143108 6.174914 5.652872 14.424784 15.262318 12.329973 12.254451 10.955596 10.864879 2.429838 0.000000 12.910910 3.548256 7.690923 7.459073 6.438794 11.221148 3.036775 8.697018 12.623481 10.235184 11.043538 13.739224 5.188130 8.914818 9.838370 2.526116 1.401821 3.163463 4.169384 4.336658 5.122366 13.659786 15.019724 0.000000 14.516739 2.897350 8.949429 8.789618 7.757660 12.689808 3.751089 10.095902 14.118823 11.680420 12.495968 15.111338 6.400324 10.328536 11.250384 2.494951 1.402593 4.130262 4.958902 5.516002 6.170402 14.843681 16.456497 2.429354 0.000000 4.767053 14.237652 7.786273 7.541673 8.432762 4.359334 12.390012 6.307675 3.802972 5.382841 4.421399 2.423026 9.725701 6.281970 5.475827 13.827160 14.849482 11.928285 11.622027 10.630732 10.281225 1.396711 2.798844 14.865737 15.954931 0.000000 4.235249 15.895557 9.170941 8.857733 9.747820 4.955041 13.896196 7.469034 3.775817 6.111886 5.240019 2.426130 11.129924 7.288204 6.567048 15.375273 16.286840 13.352335 13.157620 11.995222 11.772270 2.802571 1.396837 16.121280 17.462284 2.425272 0.000000 13.751309 4.726582 8.950729 8.638706 7.573226 12.206398 4.399156 9.795659 13.558917 11.160250 12.121835 14.740257 6.408798 9.892674 10.972455 3.803088 2.422035 4.330225 5.561907 5.434753 6.465580 14.734259 15.995651 1.397195 2.799462 15.976364 17.143994 0.000000 15.261982 4.263121 10.049477 9.806106 8.717195 13.562613 4.917806 11.051159 14.954451 12.492239 13.453093 16.020537 7.420111 11.177109 12.249747 3.783573 2.423902 5.075152 6.175036 6.410003 7.321585 15.832003 17.345358 2.801734 1.397447 16.988698 18.404400 2.424881 0.000000 5.021895 15.532553 8.933095 8.698965 9.614112 5.179573 13.646136 7.402742 4.288180 6.297723 5.300650 2.797606 10.941733 7.333236 6.490902 15.098070 16.094703 13.168398 12.867269 11.847889 11.506888 2.422981 2.420310 16.049502 17.227840 1.399728 1.398695 17.134741 18.237155 0.000000 14.903325 5.013533 10.049674 9.738480 8.635354 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0.000000 5.027854 8.634408 2.386799 1.473927 2.365272 2.817390 6.544325 0.000000 1.271579 12.909701 6.494131 5.796050 6.485740 1.506894 10.742776 4.322319 0.000000 2.855077 10.623319 4.813588 3.787703 4.170803 1.421741 8.385608 2.426954 2.511414 0.000000 3.646901 10.927393 4.139556 3.762028 4.795169 1.420629 8.926098 2.430376 2.569883 2.450106 0.000000 2.406889 13.866643 7.223895 6.726787 7.569036 2.613014 11.801950 5.288906 1.501363 3.842490 3.115096 0.000000 8.386004 5.065597 2.870253 2.387211 1.412090 6.421463 2.856473 3.698019 7.893145 5.577863 6.103177 8.950529 0.000000 4.236381 9.221515 3.684950 2.514530 2.767065 2.459551 6.985406 1.415579 3.815757 1.404632 2.835406 5.038585 4.173249 0.000000 4.808113 9.568741 2.730943 2.467247 3.639747 2.457841 7.624821 1.411400 3.855346 2.829308 1.408687 4.508426 4.851575 2.466726 0.000000 12.686500 1.272620 6.642579 6.648026 5.759688 10.778442 1.503592 8.039391 12.245027 9.880812 10.409221 13.296708 4.357960 8.482620 9.091842 0.000000 13.403514 2.405525 7.837953 7.689986 6.666447 11.658536 2.612208 9.007773 13.083387 10.650122 11.418127 14.228363 5.327490 9.280088 10.152357 1.502863 0.000000 10.351933 3.655403 5.279697 4.832871 3.674970 8.612959 1.424269 6.040184 10.022619 7.571915 8.470082 11.177094 2.465805 6.208454 7.278812 2.571582 3.113204 0.000000 10.739893 2.856625 4.188347 4.397564 3.803055 8.665555 1.420814 5.856489 10.164366 7.955692 8.124920 11.113644 2.450827 6.558509 6.758640 2.510631 3.846847 2.448212 0.000000 8.955715 4.804631 4.278548 3.606914 2.358344 7.222244 2.450118 4.706081 8.623706 6.170288 7.133626 9.790452 1.430746 4.808550 5.997203 3.846092 4.500336 1.401693 2.813392 0.000000 9.405560 4.240322 2.822637 3.005466 2.569827 7.288665 2.468885 4.473098 8.791416 6.643061 6.720646 9.720145 1.434644 5.261812 5.354097 3.820204 5.049345 2.846528 1.404921 2.467044 0.000000 3.661423 13.633104 6.991451 6.653407 7.588769 3.099781 11.708813 5.323727 2.564873 4.341726 3.160790 1.421976 8.907510 5.316266 4.406161 13.175463 14.211435 11.187456 10.936065 9.836860 9.552770 0.000000 2.859653 15.201776 8.506084 8.026930 8.862277 3.850634 13.107686 6.581835 2.506367 5.013640 4.366576 1.421772 10.251434 6.280059 5.775239 14.607452 15.506296 12.462918 12.424049 11.070426 11.027524 2.453178 0.000000 13.009208 3.658676 7.970068 7.678933 6.587590 11.433952 3.105955 8.899103 12.806850 10.362610 11.298474 14.040170 5.370232 9.039052 10.097729 2.566903 1.421676 3.163095 4.354078 4.407169 5.338439 14.165348 15.255522 0.000000 14.705718 2.857350 9.097730 8.982160 7.959703 12.955390 3.845998 10.306523 14.379234 11.933656 12.718317 15.507085 6.615240 10.567669 11.447607 2.506728 1.421553 4.361808 5.013530 5.763422 6.284840 15.442272 16.805404 2.452364 0.000000 4.823660 14.755108 8.090722 7.884973 8.876637 4.498416 12.920194 6.619084 3.850132 5.753306 4.415075 2.456908 10.156907 6.703382 5.597788 14.366803 15.454986 12.461743 12.086058 11.132681 10.712354 1.411879 2.827021 15.463686 16.665936 0.000000 4.248281 16.208374 9.421543 9.066716 9.981276 5.041140 14.193537 7.660994 3.810038 6.273341 5.337399 2.456355 11.347459 7.486746 6.720371 15.683642 16.647081 13.612924 13.439631 12.231119 12.038173 2.830021 1.408264 16.461753 17.930324 2.450857 0.000000 13.962900 4.819857 9.304667 8.943836 7.808531 12.530081 4.504011 10.096802 13.854190 11.398344 12.483364 15.140788 6.665225 10.123092 11.330940 3.852206 2.456976 4.416339 5.766079 5.600096 6.726775 15.336418 16.321274 1.412115 2.826316 16.660487 17.565271 0.000000 15.546503 4.244870 10.282290 10.078495 8.988985 13.923860 5.038931 11.349430 15.310557 12.834145 13.774402 16.501393 7.697296 11.499872 12.542271 3.811142 2.456727 5.333378 6.276458 6.711682 7.496020 16.514190 17.769814 2.829851 1.408417 17.773176 18.939861 2.450439 0.000000 5.062067 16.002725 9.238517 9.006373 9.990120 5.305111 14.109685 7.679301 4.337120 6.585965 5.359167 2.837527 11.307266 7.670832 6.646669 15.574434 16.625795 13.615016 13.286722 12.262002 11.897092 2.449063 2.446747 16.561423 17.867661 1.414182 1.416716 17.726797 18.944167 0.000000 15.201623 5.058262 10.377309 10.063892 8.924616 13.729793 5.307217 11.257014 15.068337 12.590159 13.668805 16.332446 7.721196 11.299919 12.491646 4.339102 2.838137 5.357698 6.594731 6.644047 7.688304 16.467117 17.544639 2.449500 2.446650 17.773090 18.770125 1.414275 1.416501 18.880230 0.000000 2.548462 11.220337 5.801818 4.686258 4.845441 2.167250 8.928365 3.428259 2.675675 1.094467 3.433176 4.091664 6.211816 2.177111 3.923313 10.401125 11.055396 7.980461 8.645051 6.594547 7.394045 4.776968 5.098489 10.686615 12.316504 6.159322 6.411781 11.630467 13.133848 6.864830 12.818657 0.000000 3.973415 11.702934 4.773350 4.632153 5.761466 2.183918 9.790469 3.421016 2.801016 3.444241 1.094169 2.828845 7.012657 3.929261 2.166348 11.254169 12.315625 9.424610 8.896715 8.116697 7.495328 2.711903 3.940931 12.228991 13.613712 3.758642 4.713129 13.436937 14.701598 4.639312 14.622490 4.337554 0.000000 4.923315 8.695154 4.034012 2.727624 2.426792 3.458391 6.391260 2.170699 4.697177 2.186640 3.926458 5.989455 3.721160 1.091366 3.445483 7.862163 8.542013 5.457947 6.170864 4.064351 4.993828 6.300367 7.196838 8.243327 9.809593 7.690286 8.437250 9.267090 10.674928 8.655111 10.431274 2.538965 5.020252 0.000000 5.773695 9.325859 2.346077 2.646092 3.958224 3.459083 7.560707 2.163660 4.757063 3.921169 2.192232 5.201071 4.953980 3.444337 1.092414 8.972778 10.128992 7.419762 6.533482 6.245307 5.157688 4.924640 6.416789 10.166940 11.406526 5.948528 7.222592 11.453896 12.561715 7.020643 12.585977 5.015181 2.523263 4.327693 0.000000 10.891346 3.985921 6.310281 5.757446 4.521829 9.301963 2.187996 6.862220 10.658194 8.164795 9.285168 11.867017 3.453436 6.854548 8.160697 2.806155 2.826048 1.094248 3.443631 2.163614 3.940427 11.929776 13.134059 2.707691 3.936864 13.227377 14.318342 3.752551 4.707563 14.364018 4.632939 8.450078 10.277463 5.993636 8.382476 0.000000 11.563961 2.543313 4.662285 5.125520 4.725443 9.415279 2.163620 6.599372 10.921052 8.812936 8.749310 11.790213 3.448429 7.433750 7.352260 2.672471 4.096135 3.431310 1.094962 3.907909 2.172156 11.539948 13.097686 4.788918 5.099086 12.625906 14.055340 6.172515 6.416018 13.839663 6.874696 9.562750 9.435198 7.135789 6.980642 4.337218 0.000000 8.389011 5.769872 4.756948 3.820993 2.495903 6.863050 3.450259 4.626908 8.179665 5.675321 6.988885 9.422418 2.169080 4.404001 6.007626 4.745668 5.187088 2.179331 3.907246 1.094313 3.447166 9.566132 10.668893 4.917663 6.398861 10.901881 11.877325 5.941929 7.206218 11.985515 7.009204 5.941086 8.030783 3.494171 6.438994 2.509863 5.001750 0.000000 9.248727 4.904758 2.150639 2.796730 2.869479 7.022255 3.456077 4.238604 8.524192 6.582146 6.265004 9.330983 2.190363 5.271289 4.860298 4.684953 5.986872 3.935517 2.174634 3.455641 1.088992 9.084407 10.626926 6.313979 7.186145 10.172771 11.562334 7.706548 8.432871 11.358033 8.662684 7.447372 6.923879 5.228578 4.469938 5.029394 2.513572 4.345640 0.000000 3.988256 12.677719 6.164204 5.837418 6.766180 2.803037 10.804525 4.587250 2.798059 3.905600 2.695511 2.186489 8.044458 4.678264 3.731495 12.253843 13.321005 10.313102 10.028443 8.987196 8.663298 1.094988 3.447825 13.342488 14.522039 2.173400 3.924613 14.539905 15.620320 3.438631 15.631052 4.475189 2.461866 5.644859 4.240038 11.068067 10.625212 8.759633 8.205122 0.000000 2.544659 15.492027 8.893182 8.325852 9.075881 4.106026 13.321976 6.868837 2.671983 5.107927 4.804014 2.167606 10.474969 6.427320 6.186607 14.825450 15.643086 12.612589 12.705385 11.216765 11.321569 3.436271 1.095009 15.294124 16.964628 3.921638 2.186471 16.298503 17.866812 3.447505 17.555707 5.036992 4.507779 7.271966 6.898852 13.237216 13.421391 10.754151 10.980691 4.340908 0.000000 12.079755 3.985396 7.183913 6.852343 5.780523 10.532913 2.813509 8.032938 11.894049 9.478863 10.402235 13.143791 4.638540 8.169750 9.223205 2.799409 2.185679 2.701992 3.922322 3.738936 4.707139 13.323171 14.329572 1.095030 3.446799 14.635117 15.550144 2.174115 3.924483 15.694665 3.439347 9.815600 11.328835 7.399887 9.315148 2.459266 4.490107 4.239466 5.668050 12.538681 14.339640 0.000000 15.114076 2.543024 9.229218 9.214006 8.265182 13.264531 4.097767 10.574521 14.710413 12.298000 12.957162 15.768718 6.896386 10.919989 11.658952 2.670992 2.167163 4.798068 5.102230 6.171061 6.424497 15.606188 17.100397 3.435405 1.095051 16.780941 18.172879 3.920953 2.186541 18.025713 3.447358 12.731905 13.818764 10.213156 11.553859 4.505474 5.031329 6.878677 7.250680 14.647605 17.325667 4.339650 0.000000 5.778363 14.730127 8.198778 8.104775 9.124716 5.162516 13.017413 6.954715 4.735968 6.362802 4.901327 3.448146 10.334486 7.168385 5.911108 14.426708 15.577430 12.635362 12.136933 11.350239 10.794905 2.175307 3.922252 15.684974 16.743726 1.095362 3.443868 16.920811 17.897796 2.179530 17.983537 6.843234 4.238700 8.141955 6.128963 13.426125 12.616904 11.185714 10.211706 2.499173 5.016734 14.900952 16.787355 0.000000 4.914891 17.226649 10.416266 10.059344 10.963671 5.986275 15.187916 8.645237 4.679272 7.183383 6.320321 3.448082 12.336875 8.433020 7.708930 16.682278 17.621769 14.591259 14.441051 13.204600 13.037920 3.925321 2.173606 17.393256 18.919464 3.443233 1.095302 18.472702 19.907808 2.181369 19.698907 7.246054 5.679823 9.364232 8.201420 15.283867 15.058808 12.828406 12.561250 5.019889 2.523236 16.462300 19.186454 4.348826 0.000000 13.828993 5.774283 9.612100 9.170954 8.027712 12.541125 5.170579 10.232370 13.809586 11.382942 12.568705 15.146376 7.003465 10.167136 11.478722 4.738158 3.448188 4.904615 6.378804 5.918654 7.197059 15.442286 16.269587 2.175540 3.921642 16.793869 17.551595 1.095467 3.443564 17.799959 2.179631 11.550946 13.532180 9.291706 11.660924 4.232814 6.859434 6.127460 8.166794 14.701182 16.173589 2.500098 5.016131 17.121866 18.420529 0.000000 16.553920 4.911219 11.241393 11.062229 9.979058 14.920179 5.982363 12.341646 16.308247 13.827611 14.767054 17.484012 8.678783 12.494334 13.529055 4.679879 3.448385 6.315242 7.184091 7.698311 8.438917 17.461744 18.767121 3.925235 2.173822 18.705618 19.924238 3.443024 1.095385 19.897987 2.181271 14.119310 15.691287 11.664297 13.534132 5.674377 7.247916 8.183244 9.355058 16.547873 18.882296 5.019841 2.523312 18.798934 20.902758 4.348763 0.000000 6.131456 16.882530 10.121956 9.963181 10.978235 6.378341 15.049003 8.674404 5.432678 7.663714 6.353536 3.933249 12.271559 8.721677 7.595389 16.500109 17.586338 14.594891 14.188302 13.255467 12.806631 3.441307 3.439173 17.560543 18.814210 2.179588 2.182280 18.744604 19.915229 1.095724 19.884833 7.948066 5.571893 9.710529 7.885085 15.359771 14.700756 13.005699 12.226767 4.342032 4.355579 16.704107 18.938796 2.510503 2.513004 18.838736 20.858478 0.000000 15.976030 6.127328 11.395274 11.038817 9.876352 14.597997 6.380854 12.190834 15.903376 13.424247 14.592171 17.200657 8.716633 12.166801 13.445876 5.434720 3.933932 6.352142 7.673230 7.593997 8.740474 17.383089 18.387779 3.441828 3.439303 18.705850 19.637546 2.179814 2.182332 19.790237 1.095796 13.596263 15.559761 11.266958 13.574120 5.565096 7.958905 7.874470 9.720381 16.566260 18.357645 4.342941 4.355677 18.943931 20.548966 2.510707 2.513194 20.807310 0.000000 0.6147381 0.0346583 0.0332826 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= 304 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 24753 NPrTT= 128976 LenC2= 16075 LenP2D= 49343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.55D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 303 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1334.37137336805 -1333.79007561369 0.581297754366 -1332.27292899388 1.517146619807 -1334.65448510980 -2.381556115923 -1334.69472540715 -0.040240297343 -1334.82948086150 -0.134755454358 -1334.90198881857 -0.072507957069 -1334.91448427382 -0.012495455248 -1334.91627034785 -0.001786074034 -1334.91665373455 -0.000383386697 -1334.91668060538 -0.000026870831 -1334.91671716181 -0.000036556429 -1334.91671241862 0.000004743194 -1334.91670366030 0.000008758322 -1334.91672834807 -0.000024687775 -1334.91673183272 -0.000003484648 -1334.91673189741 -0.000000064692 -1334.91673189950 -0.000000002091 -1334.91673189963 -0.000000000126 -1334.91673189969 -0.000000000064 -1334.91673190 20 1.329957849425e+03 -8.092615634473e+03 2.936100112193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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. 7.99059322e-01 5.70020328e-02 -6.33776419e-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 43 44 45 46 47 48 49 8 8 8 7 7 6 6 6 6 6 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 0.014806934 -0.063289108 -0.047970279 -0.025840872 0.054950203 0.051380001 -0.004486954 0.018301753 0.092124557 0.023430394 -0.012535768 -0.050928139 -0.033080484 -0.004634345 -0.044984818 0.012610796 -0.000124290 -0.004370847 -0.009555535 -0.000191409 0.003255249 -0.000679132 -0.000144663 0.000293258 -0.016530256 0.054931526 0.041208235 -0.003588344 -0.003511970 -0.008410858 0.005165955 0.001986837 0.005549949 -0.003482034 -0.007163311 -0.000830461 0.031959249 -0.004909553 -0.003016796 -0.010563893 -0.000173462 -0.009318531 -0.008055096 0.002046582 0.012995638 0.021399243 -0.047128769 -0.044291470 0.005633422 0.007034985 0.003033712 -0.003869575 -0.003468568 -0.010309133 0.001215739 0.003696121 0.008876289 0.002404518 -0.000715925 -0.006401519 0.000788408 0.005061192 0.021809999 -0.008832195 0.005388013 0.002092750 0.006454879 -0.008754776 -0.002781835 0.007944018 -0.006026278 0.000340080 -0.005893758 0.008534293 0.001395545 -0.001658436 0.010460949 0.001958777 0.008586170 -0.006676265 -0.001226928 0.001528647 -0.010275974 -0.000953853 -0.007748430 0.006709794 -0.001920442 0.007852429 0.008510813 0.003576277 -0.006877721 -0.007110534 -0.006181474 0.001018300 -0.000195458 -0.000491800 0.001237475 0.000375435 0.000843168 -0.000252692 0.000889875 0.004038896 -0.001228774 -0.000438188 -0.003242560 -0.001108620 -0.000370523 -0.001108482 -0.001397936 0.000099010 -0.000077525 0.003142465 -0.000258889 -0.000775437 -0.001990899 -0.000987597 -0.004009532 -0.002676237 0.000516315 -0.000091854 -0.001286712 -0.001317716 -0.000431686 0.002617083 -0.001084319 0.000869890 0.000771337 0.001975385 0.001001698 -0.000671349 0.003995781 0.000741817 0.003821790 -0.001291078 0.000397728 0.000563621 -0.004530114 -0.000576515 -0.003626880 0.001845449 -0.001842249 0.002758083 0.002311548 0.001108523 -0.002728142 -0.002313005 -0.002347013 0.092124557 0.016904773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.94400237792 -1334.94401848522 -0.000016107304 -1334.94401754561 0.000000939615 -1334.94401856687 -0.000001021266 -1334.94401859270 -0.000000025825 -1334.94401862674 -0.000000034040 -1334.94401862967 -0.000000002933 -1334.94401862970 -0.000000000025 -1334.94401862974 -0.000000000046 -1334.94401863 9 1.328354471632e+03 -8.018447959926e+03 2.900053370852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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 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V V V V V V V V V V V V -18.784912 -18.763673 -18.757025 -14.179938 -14.056147 -10.000885 -9.994177 -9.979318 -9.967628 -9.942328 -9.937480 -9.935583 -9.935453 -9.934517 -9.933683 -9.932602 -9.929108 -9.928842 -9.928833 -9.928564 -9.927717 -9.925879 -9.924601 -9.924462 -9.924414 -9.923463 -9.922710 -9.921947 -9.921943 -9.920369 -9.918981 -1.060868 -0.957644 -0.950609 -0.895111 -0.820195 -0.800043 -0.795808 -0.791221 -0.756005 -0.719706 -0.709244 -0.704384 -0.698937 -0.694208 -0.692339 -0.689160 -0.655657 -0.613524 -0.590486 -0.584253 -0.573086 -0.564752 -0.561389 -0.554519 -0.540526 -0.519289 -0.513786 -0.506036 -0.489285 -0.481473 -0.466385 -0.453866 -0.445168 -0.443289 -0.433539 -0.425940 -0.422347 -0.417141 -0.416653 -0.407886 -0.405436 -0.401771 -0.399574 -0.392161 -0.391380 -0.387826 -0.383925 -0.380508 -0.369217 -0.364490 -0.356525 -0.354364 -0.349204 -0.344293 -0.333537 -0.330845 -0.328139 -0.326508 -0.321178 -0.315689 -0.314223 -0.311863 -0.281948 -0.270331 -0.259289 -0.254896 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0.421215 0.422203 0.423568 0.426450 0.434827 0.441861 0.443681 0.450701 0.452868 0.460284 0.469577 0.473037 0.477713 0.483872 0.485371 0.497136 0.501115 0.517908 0.520220 0.524170 0.528736 0.546884 0.550815 0.560397 0.573468 0.580569 0.586628 0.595693 0.597651 0.603214 0.604365 0.608528 0.611581 0.617959 0.624202 0.628705 0.635951 0.641175 0.648010 0.657555 0.659039 0.664500 0.674581 0.680213 0.694522 0.700314 0.725725 0.732184 0.757356 0.786003 0.788573 0.794244 0.803852 0.819711 0.829248 0.843920 0.877280 0.888734 0.890522 0.892520 0.896528 0.902841 0.913480 0.919182 0.923601 0.933758 0.939882 0.945709 0.950221 0.955313 0.961640 0.971865 0.990785 0.992158 1.013348 1.024286 1.025334 1.037933 1.041894 1.047612 1.062230 1.080281 1.090165 1.095491 1.111706 1.116317 1.121833 1.129824 1.162798 1.164826 1.200479 1.214130 1.247696 1.250136 1.252189 1.307114 1.317565 1.320234 1.354861 1.389470 1.435720 1.457838 1.472807 1.478355 1.483434 1.523222 1.651473 1.656584 1.716041 22.239336 22.249743 22.393256 22.402982 22.496897 22.504191 22.535629 22.539787 22.545216 22.550099 22.556167 22.557855 22.587283 22.593941 22.627377 22.632918 22.655442 22.660672 22.669012 22.675416 22.705517 22.710490 22.755710 22.758915 22.761038 22.764770 31.383409 31.550941 41.533939 41.536211 41.542443 29.117415 29.117137 29.117173 22.046324 22.044455 15.954898 15.954931 15.955027 15.955806 15.953367 15.954074 15.953769 15.954002 15.953401 15.953555 15.954070 15.954389 15.953584 15.953897 15.956035 15.954155 15.955725 15.954424 15.956031 15.955525 15.954607 15.953963 15.954733 15.955114 15.955599 15.954557 2.335510 2.601632 2.599957 2.398147 1.602587 1.576439 1.511771 1.511998 1.755796 1.706875 1.625586 1.643828 1.651608 1.627869 1.664896 1.634163 1.792696 1.718662 1.633637 1.550803 1.535692 1.490393 1.491876 1.541848 1.669468 1.335840 1.478271 1.482375 1.281969 1.127073 1.994222 1.521711 1.442567 1.498299 1.575869 1.468951 1.384397 1.381356 1.366766 1.341387 1.339771 1.213935 1.354606 1.196194 1.205224 1.194108 1.796890 1.770211 1.438834 1.353225 1.636261 1.406137 1.587613 1.123603 1.397155 1.290470 1.417168 1.341691 1.518073 1.438932 1.525929 1.428852 1.566397 2.102932 1.353203 1.319581 1.152429 1.274272 1.238461 1.249733 1.259081 2.361226 1.853646 2.332730 2.322134 1.985927 1.823312 1.852259 1.397388 1.459854 1.447555 1.429212 1.440373 1.701340 1.824480 1.874693 2.405017 1.739561 1.683607 1.482263 1.261946 1.257228 1.786188 1.846324 1.827986 1.309036 1.355600 1.458952 1.537981 1.253543 1.379157 1.376196 1.400414 1.332618 1.321337 1.360982 1.372977 1.403459 1.458325 1.615365 1.644942 1.742177 1.952844 1.459172 1.336310 1.314466 1.173553 1.143478 1.070715 1.329062 1.737763 1.445849 1.763752 1.167786 1.359025 1.369125 1.717361 1.673036 1.732714 1.572130 1.468413 1.351694 1.500962 1.462930 1.694928 1.277522 1.594429 1.342806 1.432452 1.628155 1.740955 2.157717 1.574151 1.380553 2.146056 1.467348 1.713412 1.904695 1.555640 1.673383 1.661121 1.747779 1.715373 1.825920 1.580589 1.713718 1.701148 1.719044 1.798846 1.587629 1.581632 1.634525 1.570911 1.672040 1.745704 1.624718 1.726655 1.820627 1.931972 1.953280 1.864557 1.705381 1.926108 2.181313 2.062978 1.951332 2.178329 1.997085 2.062414 2.199320 1.865176 1.702824 1.833910 1.767806 1.771352 1.893928 1.810195 1.827769 2.371420 1.943700 2.411125 2.286250 2.335926 2.450419 1.942438 2.102735 1.985362 2.136146 2.041581 2.173104 2.311623 2.153015 2.294543 2.687718 2.979792 2.824654 2.979816 3.045191 2.672853 2.184690 2.409802 2.110396 2.106192 1.905340 2.461922 2.260393 2.350310 2.367929 2.339661 2.584433 2.771213 2.463633 2.381799 2.496958 2.342303 2.354053 2.567210 2.461559 2.309627 2.287796 2.490738 2.678556 2.720831 2.831362 2.852671 2.819166 2.751086 2.664273 2.773285 2.805349 2.843089 2.825419 2.728177 2.922207 2.870533 2.780207 2.934613 2.757171 2.816566 2.931935 3.076503 3.073628 2.941885 3.041572 3.036688 2.915279 2.981989 2.891001 2.923595 2.724718 2.700209 2.909407 2.838147 2.551161 2.551399 2.622482 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49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13255 0.85913 0.97627 0.87716 1.34175 1.01526 1.00092 0.44984 0.28208 0.28307 1.13255 0.85914 0.97606 0.87719 1.32184 1.02140 1.01463 0.42949 0.28820 0.30047 1.13273 0.85888 0.98279 0.95175 1.35801 1.06788 0.86662 0.44349 0.39398 0.22263 1.15954 0.83057 0.87185 0.71095 1.00265 1.00953 0.93987 0.18651 0.31319 0.06860 1.15987 0.83001 0.89324 0.82710 0.89310 0.92236 1.05758 -0.01064 0.29257 0.21032 1.17438 0.81385 0.75559 0.46854 0.90902 0.78374 0.90429 -0.09821 0.19551 -0.22301 1.17438 0.81385 0.75520 0.46916 0.90544 0.78417 0.90702 -0.09556 0.19551 -0.21876 1.17442 0.81397 0.77084 0.34712 0.80193 0.83105 0.93015 -0.07877 0.17991 -0.14947 1.17459 0.81369 0.78700 0.40832 0.93110 0.77692 0.76870 0.06422 0.12475 0.13871 1.17440 0.81397 0.75351 0.58140 0.91183 0.75487 0.93984 0.01574 0.20774 0.19000 1.17439 0.81395 0.75264 0.57804 0.94017 0.75666 0.91273 0.12132 0.22199 0.07386 1.17436 0.81388 0.75297 0.45693 0.90575 0.89634 0.80254 -0.10661 -0.17421 0.18378 1.17440 0.81403 0.76817 0.37864 0.83685 0.80645 0.93136 -0.02561 0.19732 -0.06344 1.17437 0.81401 0.75425 0.56109 0.95795 0.76256 0.89886 0.11042 0.20740 0.09475 1.17436 0.81403 0.75257 0.56631 0.91027 0.76624 0.94409 0.06556 0.22019 0.17600 1.17459 0.81369 0.78674 0.40763 0.92652 0.77744 0.77361 0.06029 0.12547 0.14292 1.17437 0.81388 0.75321 0.45723 0.89851 0.89407 0.81089 -0.08334 -0.16498 0.15360 1.17438 0.81396 0.75273 0.56461 0.93323 0.76056 0.91981 0.08157 0.22657 0.11910 1.17440 0.81396 0.75396 0.58005 0.92408 0.74993 0.93130 0.04417 0.20818 0.17139 1.17440 0.81400 0.75502 0.56720 0.92548 0.76209 0.91833 0.07082 0.22805 0.16449 1.17439 0.81399 0.75391 0.56538 0.93905 0.75307 0.91587 0.06280 0.21888 0.11228 1.17440 0.81397 0.75445 0.56643 0.94263 0.90028 0.76235 0.16363 0.07354 0.21518 1.17441 0.81400 0.75581 0.56167 0.90686 0.93248 0.76276 0.03902 0.20882 0.20065 1.17440 0.81397 0.75435 0.56542 0.92532 0.89835 0.78180 0.18563 0.06819 0.20098 1.17441 0.81400 0.75573 0.56140 0.88860 0.93076 0.78285 0.06384 0.20815 0.17841 1.17441 0.81414 0.75529 0.52659 0.90757 0.92146 0.77734 -0.03857 0.16522 0.23195 1.17441 0.81413 0.75510 0.53560 0.93589 0.89645 0.77354 0.12904 0.01224 0.20402 1.17441 0.81414 0.75513 0.52587 0.89414 0.91941 0.79267 -0.01112 0.16675 0.20468 1.17441 0.81414 0.75500 0.53456 0.92021 0.89411 0.79163 0.15356 0.00774 0.18543 1.17445 0.81413 0.75901 0.53758 0.93077 0.89813 0.76330 0.09648 0.03718 0.21598 1.17445 0.81414 0.75868 0.53681 0.90857 0.89806 0.78626 0.09067 0.04653 0.21421 0.50970 0.21298 0.51387 0.21112 0.50818 0.20267 0.50619 0.19971 0.51453 0.21460 0.51000 0.21568 0.51225 0.23377 0.50603 0.18428 0.51526 0.21869 0.51085 0.21605 0.51530 0.21854 0.51091 0.21650 0.51512 0.25021 0.51507 0.24948 0.51532 0.25162 0.51522 0.25060 0.51511 0.24911 0.51528 0.25037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N C C C C C 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 -0.218044 -0.220968 -0.278753 -0.093265 -0.075510 0.316305 0.309571 0.378846 0.012005 -0.343290 -0.345753 0.294259 0.181834 -0.335670 -0.389620 0.011088 0.292571 -0.346520 -0.351428 -0.379895 -0.309635 -0.366847 -0.356487 -0.368410 -0.358143 -0.235396 -0.230434 -0.236062 -0.230783 -0.227012 -0.228369 0.277319 0.275005 0.289153 0.294096 0.270862 0.274324 0.253984 0.309689 0.266045 0.273107 0.266163 0.272583 0.234667 0.235452 0.233060 0.234182 0.235778 0.234347 0.00000 6.45769331e-01 -1.61596029e-01 -5.49875897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6414 -0.4107 -1.3976 2.1946 -136.1974 -178.5599 -184.1698 30.3705 34.8442 -1.0828 30.1117 -12.2509 -17.8608 30.3705 34.8442 -1.0828 160.9681 -11.4164 -92.0394 4.4992 -8.0833 -76.8459 -8.9566 -6.8251 -33.4444 -0.2052 -31089.8732 -1132.6300 -1363.0616 758.0142 2379.7299 -296.3812 -361.3602 166.0529 -382.8574 -6351.0321 -7128.8070 -450.4364 -9.4401 247.8162 -71.9057 0 -1334.9440186 7.721E-9 1.441E-5 22.3872895,-9.1082173,-13.2790721,22.5797531,25.9057917,-0.8050565 C01 [X(C26H18N2O3)] 0.6457693 -0.161596 -0.5498759 @ 0.000017669 0.000003063 0.000005559 0.000004582 0.000007204 -0.000018995 -0.000054652 -0.000019756 -0.000018658 0.000011969 0.000012105 -0.000019902 0.000002459 -0.000024251 0.000042906 0.000009185 -0.000000462 0.000016453 -0.000024056 0.000011382 -0.000010966 -0.000042359 0.000017907 0.000010412 0.000012226 0.000028146 0.000009069 -0.000018372 -0.000002231 -0.000004169 -0.000025399 -0.000000676 0.000002362 -0.000024942 -0.000016285 -0.000008867 -0.000002898 0.000060919 0.000007914 0.000018493 -0.000007193 -0.000000584 0.000025140 -0.000001216 -0.000004539 0.000006709 -0.000045731 0.000025273 0.000028757 0.000011154 -0.000006326 0.000011134 -0.000003007 0.000018629 0.000008088 -0.000001904 0.000006313 -0.000009208 -0.000012178 -0.000008177 0.000022028 -0.000023936 -0.000037262 0.000022965 0.000003614 0.000006609 0.000005904 0.000010582 -0.000009070 -0.000005008 0.000012246 -0.000015540 -0.000011714 -0.000006140 0.000002774 -0.000014314 -0.000001125 -0.000010070 -0.000002792 0.000007328 0.000004989 0.000000777 0.000000225 0.000010777 0.000003106 -0.000005870 -0.000001366 0.000002246 -0.000013780 0.000003316 0.000002565 0.000008736 -0.000002366 0.000006386 0.000003121 0.000006642 -0.000011110 -0.000020906 0.000003269 0.000002530 -0.000000194 0.000000015 -0.000000384 0.000000302 -0.000002779 -0.000000333 0.000004246 -0.000006373 -0.000002265 -0.000001260 -0.000000238 -0.000001816 -0.000005149 0.000003167 0.000018511 0.000005033 0.000010306 0.000014383 0.000013317 -0.000020049 -0.000003827 -0.000000634 0.000001523 -0.000002847 -0.000003243 0.000008355 0.000001409 -0.000003138 -0.000000566 0.000000061 -0.000004451 0.000003664 -0.000002903 0.000002901 -0.000001594 -0.000000487 0.000003553 -0.000001874 0.000002873 -0.000003583 0.000000271 -0.000002792 0.000000487 -0.000002701 0.000002322 0.000000727 0.000002461 388.28979999999973 AuxInfo=1/0/N:31,30,28,29,26,27,24,25,22,23,18,19,10,11,20,21,14,15,17,12,7,6,13,8,16,9,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:49O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s4;s1s6;s6;s6;s9;s5;s8s10;s8s11;s2s7;s16;s7;s7;s13s18;s13s19;s12;s12;s17;s17;s22;s23;s24;s25;s26s27;s28s29;s10;s11;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244828 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.28979999999973 0 1 AuxInfo=1/0/N:31,30,28,29,26,27,24,25,22,23,18,19,10,11,20,21,14,15,17,12,7,6,13,8,16,9,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:49O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s4;s1s6;s6;s6;s9;s5;s8s10;s8s11;s2s7;s16;s7;s7;s13s18;s13s19;s12;s12;s17;s17;s22;s23;s24;s25;s26s27;s28s29;s10;s11;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4187.inp" -scrdir="/scratch/" chk=000244828-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 000244828 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 16 16 16 14 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000035 0.073458 0.024691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.897133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2455.0961002849 346 816 346 106 106 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.28979999999973 AuxInfo=1/0/N:31,30,28,29,26,27,24,25,22,23,18,19,10,11,20,21,14,15,17,12,7,6,13,8,16,9,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:49O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s4;s1s6;s6;s6;s9;s5;s8s10;s8s11;s2s7;s16;s7;s7;s13s18;s13s19;s12;s12;s17;s17;s22;s23;s24;s25;s26s27;s28s29;s10;s11;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.447620 0.000000 7.313051 6.986483 0.000000 6.474418 7.195584 1.320920 0.000000 6.980795 6.467434 2.374235 1.325426 0.000000 2.399167 11.419567 5.013336 4.290845 5.022063 0.000000 11.190877 2.400015 5.259196 5.168853 4.257319 9.276661 0.000000 5.027854 8.634409 2.386800 1.473927 2.365273 2.817389 6.544325 0.000000 1.271580 12.909702 6.494131 5.796050 6.485740 1.506895 10.742776 4.322318 0.000000 2.855078 10.623319 4.813588 3.787703 4.170803 1.421742 8.385608 2.426954 2.511414 0.000000 3.646902 10.927393 4.139556 3.762027 4.795168 1.420629 8.926097 2.430375 2.569884 2.450106 0.000000 2.406888 13.866642 7.223895 6.726786 7.569035 2.613014 11.801949 5.288905 1.501363 3.842490 3.115096 0.000000 8.386004 5.065597 2.870253 2.387212 1.412090 6.421462 2.856472 3.698019 7.893146 5.577863 6.103177 8.950529 0.000000 4.236382 9.221515 3.684950 2.514530 2.767065 2.459551 6.985405 1.415579 3.815758 1.404632 2.835406 5.038585 4.173249 0.000000 4.808113 9.568742 2.730943 2.467247 3.639748 2.457840 7.624821 1.411399 3.855345 2.829308 1.408686 4.508425 4.851575 2.466727 0.000000 12.686500 1.272620 6.642578 6.648026 5.759688 10.778441 1.503593 8.039391 12.245027 9.880812 10.409220 13.296707 4.357959 8.482620 9.091842 0.000000 13.403514 2.405525 7.837953 7.689986 6.666447 11.658536 2.612209 9.007774 13.083387 10.650122 11.418127 14.228362 5.327490 9.280088 10.152357 1.502863 0.000000 10.351933 3.655403 5.279697 4.832872 3.674970 8.612959 1.424269 6.040184 10.022619 7.571914 8.470082 11.177094 2.465805 6.208453 7.278812 2.571582 3.113204 0.000000 10.739894 2.856626 4.188347 4.397565 3.803056 8.665555 1.420814 5.856490 10.164367 7.955692 8.124920 11.113644 2.450827 6.558509 6.758640 2.510631 3.846847 2.448212 0.000000 8.955716 4.804632 4.278548 3.606914 2.358344 7.222244 2.450118 4.706081 8.623707 6.170287 7.133626 9.790452 1.430747 4.808549 5.997203 3.846092 4.500337 1.401693 2.813392 0.000000 9.405560 4.240322 2.822637 3.005466 2.569827 7.288665 2.468885 4.473098 8.791416 6.643061 6.720645 9.720145 1.434643 5.261812 5.354098 3.820203 5.049345 2.846528 1.404921 2.467044 0.000000 3.661423 13.633104 6.991451 6.653407 7.588769 3.099781 11.708813 5.323727 2.564873 4.341726 3.160790 1.421976 8.907510 5.316267 4.406161 13.175463 14.211435 11.187456 10.936066 9.836860 9.552771 0.000000 2.859653 15.201776 8.506085 8.026930 8.862277 3.850635 13.107686 6.581835 2.506367 5.013641 4.366576 1.421772 10.251434 6.280060 5.775239 14.607452 15.506297 12.462918 12.424050 11.070427 11.027524 2.453179 0.000000 13.009209 3.658676 7.970069 7.678933 6.587591 11.433953 3.105956 8.899104 12.806850 10.362611 11.298475 14.040170 5.370233 9.039052 10.097730 2.566903 1.421676 3.163095 4.354079 4.407170 5.338439 14.165349 15.255523 0.000000 14.705718 2.857350 9.097729 8.982160 7.959703 12.955389 3.845999 10.306523 14.379234 11.933656 12.718316 15.507084 6.615240 10.567668 11.447607 2.506728 1.421553 4.361807 5.013530 5.763422 6.284840 15.442271 16.805404 2.452364 0.000000 4.823660 14.755109 8.090723 7.884973 8.876637 4.498417 12.920194 6.619084 3.850132 5.753307 4.415076 2.456909 10.156907 6.703383 5.597788 14.366804 15.454987 12.461743 12.086059 11.132681 10.712355 1.411879 2.827020 15.463687 16.665936 0.000000 4.248281 16.208375 9.421544 9.066717 9.981277 5.041141 14.193537 7.660994 3.810038 6.273342 5.337400 2.456355 11.347459 7.486746 6.720371 15.683643 16.647081 13.612925 13.439631 12.231119 12.038173 2.830021 1.408264 16.461754 17.930324 2.450857 0.000000 13.962901 4.819856 9.304667 8.943837 7.808531 12.530081 4.504011 10.096802 13.854191 11.398344 12.483364 15.140787 6.665225 10.123092 11.330941 3.852205 2.456975 4.416339 5.766079 5.600096 6.726775 15.336418 16.321275 1.412114 2.826315 16.660487 17.565272 0.000000 15.546503 4.244869 10.282289 10.078494 8.988984 13.923860 5.038931 11.349430 15.310557 12.834144 13.774401 16.501392 7.697296 11.499872 12.542271 3.811141 2.456726 5.333377 6.276457 6.711681 7.496020 16.514190 17.769814 2.829851 1.408416 17.773176 18.939861 2.450439 0.000000 5.062067 16.002725 9.238517 9.006372 9.990120 5.305111 14.109684 7.679300 4.337120 6.585965 5.359167 2.837527 11.307266 7.670832 6.646668 15.574433 16.625795 13.615015 13.286722 12.262001 11.897092 2.449063 2.446746 16.561423 17.867660 1.414182 1.416715 17.726796 18.944166 0.000000 15.201623 5.058262 10.377309 10.063892 8.924616 13.729794 5.307218 11.257015 15.068338 12.590159 13.668805 16.332446 7.721197 11.299919 12.491646 4.339102 2.838137 5.357698 6.594731 6.644048 7.688304 16.467117 17.544640 2.449500 2.446650 17.773090 18.770126 1.414275 1.416501 18.880230 0.000000 2.548462 11.220338 5.801818 4.686259 4.845441 2.167250 8.928365 3.428259 2.675675 1.094467 3.433176 4.091663 6.211817 2.177111 3.923313 10.401125 11.055396 7.980461 8.645051 6.594547 7.394045 4.776968 5.098489 10.686616 12.316504 6.159322 6.411781 11.630468 13.133848 6.864830 12.818657 0.000000 3.973416 11.702934 4.773350 4.632152 5.761465 2.183918 9.790468 3.421016 2.801015 3.444241 1.094169 2.828845 7.012656 3.929262 2.166348 11.254168 12.315625 9.424610 8.896714 8.116696 7.495327 2.711904 3.940931 12.228991 13.613712 3.758642 4.713129 13.436937 14.701597 4.639312 14.622490 4.337554 0.000000 4.923315 8.695155 4.034012 2.727624 2.426792 3.458391 6.391260 2.170699 4.697177 2.186639 3.926457 5.989454 3.721161 1.091365 3.445482 7.862164 8.542013 5.457948 6.170864 4.064351 4.993828 6.300367 7.196838 8.243327 9.809593 7.690286 8.437250 9.267091 10.674928 8.655110 10.431275 2.538965 5.020252 0.000000 5.773695 9.325860 2.346078 2.646092 3.958225 3.459083 7.560707 2.163660 4.757063 3.921169 2.192231 5.201071 4.953980 3.444338 1.092415 8.972778 10.128992 7.419763 6.533483 6.245308 5.157688 4.924641 6.416789 10.166941 11.406527 5.948528 7.222592 11.453896 12.561715 7.020643 12.585978 5.015181 2.523262 4.327693 0.000000 10.891347 3.985921 6.310281 5.757447 4.521829 9.301963 2.187996 6.862221 10.658194 8.164795 9.285168 11.867017 3.453436 6.854547 8.160698 2.806155 2.826047 1.094248 3.443631 2.163614 3.940426 11.929776 13.134060 2.707691 3.936863 13.227378 14.318343 3.752551 4.707562 14.364018 4.632939 8.450079 10.277463 5.993637 8.382477 0.000000 11.563961 2.543314 4.662284 5.125520 4.725442 9.415278 2.163619 6.599372 10.921052 8.812936 8.749310 11.790212 3.448429 7.433749 7.352260 2.672471 4.096135 3.431310 1.094962 3.907909 2.172156 11.539949 13.097686 4.788919 5.099086 12.625906 14.055340 6.172515 6.416017 13.839663 6.874696 9.562750 9.435197 7.135789 6.980642 4.337218 0.000000 8.389011 5.769872 4.756948 3.820994 2.495903 6.863051 3.450259 4.626909 8.179666 5.675321 6.988885 9.422418 2.169080 4.404001 6.007626 4.745668 5.187088 2.179330 3.907247 1.094313 3.447165 9.566132 10.668894 4.917663 6.398861 10.901882 11.877326 5.941929 7.206217 11.985515 7.009204 5.941086 8.030783 3.494172 6.438995 2.509863 5.001749 0.000000 9.248727 4.904759 2.150639 2.796730 2.869479 7.022254 3.456077 4.238604 8.524191 6.582146 6.265003 9.330982 2.190363 5.271289 4.860298 4.684954 5.986872 3.935517 2.174634 3.455641 1.088993 9.084407 10.626926 6.313980 7.186145 10.172771 11.562334 7.706548 8.432871 11.358032 8.662685 7.447372 6.923878 5.228578 4.469938 5.029394 2.513572 4.345640 0.000000 3.988255 12.677720 6.164204 5.837418 6.766179 2.803036 10.804525 4.587250 2.798058 3.905600 2.695511 2.186489 8.044458 4.678264 3.731495 12.253843 13.321005 10.313102 10.028443 8.987196 8.663298 1.094988 3.447825 13.342489 14.522038 2.173400 3.924613 14.539905 15.620320 3.438631 15.631053 4.475189 2.461865 5.644859 4.240038 11.068067 10.625212 8.759633 8.205121 0.000000 2.544659 15.492028 8.893183 8.325852 9.075882 4.106026 13.321976 6.868837 2.671982 5.107927 4.804014 2.167606 10.474969 6.427320 6.186607 14.825450 15.643087 12.612589 12.705385 11.216765 11.321569 3.436271 1.095009 15.294125 16.964628 3.921638 2.186471 16.298503 17.866812 3.447505 17.555708 5.036992 4.507779 7.271966 6.898852 13.237217 13.421391 10.754152 10.980691 4.340908 0.000000 12.079755 3.985395 7.183912 6.852343 5.780523 10.532913 2.813509 8.032938 11.894049 9.478862 10.402235 13.143791 4.638540 8.169750 9.223206 2.799409 2.185678 2.701991 3.922322 3.738936 4.707138 13.323171 14.329573 1.095030 3.446799 14.635117 15.550144 2.174116 3.924483 15.694665 3.439347 9.815601 11.328834 7.399887 9.315148 2.459266 4.490107 4.239466 5.668050 12.538680 14.339640 0.000000 15.114076 2.543023 9.229217 9.214006 8.265182 13.264531 4.097767 10.574521 14.710413 12.297999 12.957162 15.768717 6.896386 10.919988 11.658952 2.670992 2.167163 4.798068 5.102230 6.171061 6.424496 15.606188 17.100397 3.435405 1.095052 16.780941 18.172879 3.920953 2.186540 18.025712 3.447358 12.731906 13.818764 10.213157 11.553859 4.505474 5.031329 6.878677 7.250680 14.647605 17.325667 4.339650 0.000000 5.778362 14.730128 8.198778 8.104775 9.124716 5.162516 13.017412 6.954715 4.735968 6.362802 4.901327 3.448145 10.334486 7.168385 5.911107 14.426708 15.577430 12.635362 12.136933 11.350238 10.794905 2.175306 3.922251 15.684975 16.743725 1.095362 3.443867 16.920811 17.897796 2.179529 17.983538 6.843234 4.238699 8.141954 6.128962 13.426125 12.616903 11.185714 10.211706 2.499173 5.016733 14.900952 16.787354 0.000000 4.914891 17.226649 10.416267 10.059344 10.963672 5.986275 15.187916 8.645237 4.679272 7.183384 6.320321 3.448083 12.336875 8.433020 7.708930 16.682278 17.621770 14.591259 14.441051 13.204600 13.037920 3.925321 2.173606 17.393257 18.919464 3.443233 1.095302 18.472702 19.907808 2.181369 19.698908 7.246054 5.679823 9.364231 8.201420 15.283867 15.058808 12.828406 12.561250 5.019889 2.523235 16.462300 19.186454 4.348826 0.000000 13.828994 5.774283 9.612100 9.170955 8.027712 12.541125 5.170580 10.232371 13.809586 11.382942 12.568705 15.146376 7.003466 10.167136 11.478723 4.738158 3.448188 4.904616 6.378804 5.918655 7.197059 15.442287 16.269587 2.175540 3.921642 16.793870 17.551596 1.095468 3.443564 17.799959 2.179631 11.550946 13.532180 9.291707 11.660924 4.232814 6.859434 6.127460 8.166794 14.701182 16.173590 2.500098 5.016132 17.121866 18.420529 0.000000 16.553920 4.911218 11.241392 11.062229 9.979058 14.920178 5.982363 12.341646 16.308247 13.827611 14.767054 17.484012 8.678782 12.494333 13.529055 4.679878 3.448385 6.315241 7.184090 7.698311 8.438917 17.461744 18.767121 3.925235 2.173822 18.705618 19.924238 3.443023 1.095385 19.897987 2.181271 14.119310 15.691287 11.664297 13.534132 5.674376 7.247916 8.183243 9.355058 16.547873 18.882296 5.019840 2.523312 18.798934 20.902757 4.348762 0.000000 6.131455 16.882530 10.121956 9.963180 10.978235 6.378340 15.049002 8.674403 5.432677 7.663714 6.353536 3.933249 12.271558 8.721677 7.595389 16.500108 17.586338 14.594890 14.188302 13.255466 12.806631 3.441306 3.439172 17.560543 18.814210 2.179588 2.182279 18.744604 19.915228 1.095724 19.884833 7.948065 5.571893 9.710528 7.885085 15.359771 14.700755 13.005699 12.226766 4.342032 4.355578 16.704107 18.938795 2.510503 2.513003 18.838736 20.858478 0.000000 15.976030 6.127327 11.395273 11.038817 9.876351 14.597996 6.380854 12.190834 15.903376 13.424246 14.592171 17.200656 8.716632 12.166800 13.445876 5.434719 3.933931 6.352141 7.673229 7.593997 8.740473 17.383089 18.387779 3.441827 3.439303 18.705850 19.637546 2.179814 2.182333 19.790236 1.095795 13.596262 15.559760 11.266958 13.574120 5.565095 7.958905 7.874469 9.720381 16.566259 18.357645 4.342941 4.355677 18.943930 20.548966 2.510707 2.513194 20.807309 0.000000 C26H18N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.28979999999973 AuxInfo=1/0/N:31,30,28,29,26,27,24,25,22,23,18,19,10,11,20,21,14,15,17,12,7,6,13,8,16,9,5,4,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1,31.1/rA:49O1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;;s4;s1s6;s6;s6;s9;s5;s8s10;s8s11;s2s7;s16;s7;s7;s13s18;s13s19;s12;s12;s17;s17;s22;s23;s24;s25;s26s27;s28s29;s10;s11;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6147382 0.0346583 0.0332826 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= 24753 NPrTT= 128976 LenC2= 16075 LenP2D= 49343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.55D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 303 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1334.39107159884 -1333.61031375798 0.780757840861 -1334.08943736074 -0.479123602757 -1332.34324051735 1.746196843384 -1334.84607268818 -2.502832170827 -1334.50024420468 0.345828483498 -1334.91536273356 -0.415118528879 -1334.93941264931 -0.024049915753 -1334.94282558271 -0.003412933394 -1334.94393771283 -0.001112130125 -1334.94397351546 -0.000035802633 -1334.94400353462 -0.000030019153 -1334.94401141386 -0.000007879244 -1334.94401889711 -0.000007483245 -1334.94399329599 0.000025601112 -1334.94402153064 -0.000028234646 -1334.94402438812 -0.000002857475 -1334.94402443426 -0.000000046141 -1334.94402443599 -0.000000001730 -1334.94402443610 -0.000000000111 -1334.94402443617 -0.000000000074 -1334.94402444 21 1.328354317956e+03 -8.018447661113e+03 2.900053218437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 939524096 MDV= 939278283 LenX= 939278283 LenY= 939158126 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523256 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= 520000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.41D+03 3.34D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 9.65D+02 5.61D+00. 147 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 2.02D+00 9.24D-02. 147 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.84D-03 3.29D-03. 129 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.26D-07 4.49D-05. 21 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.87D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 6.43D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.26D-14 Solved reduced A of dimension 741 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 726.726 -17.164 290.156 -30.727 -3.233 152.440 1184.387 -49.426 746.551 -118.010 17.313 290.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7377.600S 2018-01-24T00:39:47.000+01:00 -18.78491 -18.76367 -18.75703 -14.17994 -14.05614 -10.00088 -9.99418 -9.97932 -9.96761 -9.94233 -9.93748 -9.93559 -9.93546 -9.93451 -9.93369 -9.93261 -9.92913 -9.92884 -9.92883 -9.92857 -9.92771 -9.92589 -9.92460 -9.92447 -9.92443 -9.92347 -9.92270 -9.92195 -9.92193 -9.92037 -9.91898 -1.06087 -0.95765 -0.95061 -0.89511 -0.82020 -0.80004 -0.79582 -0.79122 -0.75600 -0.71971 -0.70924 -0.70438 -0.69893 -0.69421 -0.69234 -0.68916 -0.65566 -0.61352 -0.59049 -0.58425 -0.57309 -0.56475 -0.56139 -0.55452 -0.54053 -0.51930 -0.51379 -0.50604 -0.48929 -0.48147 -0.46639 -0.45387 -0.44517 -0.44329 -0.43354 -0.42594 -0.42235 -0.41714 -0.41665 -0.40789 -0.40544 -0.40177 -0.39958 -0.39216 -0.39137 -0.38783 -0.38393 -0.38051 -0.36922 -0.36449 -0.35653 -0.35436 -0.34921 -0.34430 -0.33354 -0.33085 -0.32814 -0.32651 -0.32118 -0.31569 -0.31422 -0.31186 -0.28194 -0.27033 -0.25929 -0.25490 -0.24779 -0.24659 -0.24526 -0.24202 -0.24094 -0.23032 -0.21963 -0.21387 -0.20675 -0.14071 -0.11008 -0.09574 -0.06665 -0.05866 -0.05613 -0.05396 -0.04921 -0.04136 -0.00474 0.00663 0.06064 0.07329 0.08025 0.08543 0.08694 0.09142 0.09591 0.09945 0.10310 0.11626 0.11901 0.12267 0.12372 0.12758 0.12847 0.13526 0.14029 0.14050 0.14385 0.14582 0.14866 0.15081 0.15357 0.15934 0.16992 0.17049 0.18363 0.18894 0.19228 0.19535 0.19983 0.20287 0.20873 0.21186 0.21259 0.22144 0.22982 0.23311 0.23533 0.24275 0.25322 0.25570 0.25914 0.26311 0.26591 0.27191 0.27278 0.27663 0.28002 0.28503 0.28905 0.29138 0.30131 0.31191 0.31449 0.31688 0.31831 0.32047 0.32136 0.32749 0.33215 0.33315 0.33795 0.34184 0.34216 0.34504 0.34760 0.35142 0.35208 0.35797 0.36035 0.36405 0.36607 0.36986 0.37305 0.37456 0.37602 0.37836 0.38034 0.38520 0.38897 0.39150 0.39466 0.39850 0.39928 0.40123 0.40845 0.41301 0.41767 0.42120 0.42220 0.42360 0.42646 0.43483 0.44189 0.44372 0.45071 0.45288 0.46033 0.46955 0.47302 0.47774 0.48387 0.48538 0.49714 0.50112 0.51791 0.52022 0.52417 0.52875 0.54687 0.55083 0.56039 0.57348 0.58057 0.58662 0.59568 0.59766 0.60322 0.60437 0.60853 0.61160 0.61795 0.62419 0.62871 0.63591 0.64115 0.64800 0.65755 0.65896 0.66453 0.67457 0.68024 0.69451 0.70031 0.72573 0.73218 0.75737 0.78601 0.78856 0.79424 0.80382 0.81973 0.82926 0.84392 0.87726 0.88872 0.89051 0.89252 0.89653 0.90282 0.91348 0.91917 0.92359 0.93375 0.93986 0.94570 0.95023 0.95530 0.96164 0.97186 0.99078 0.99216 1.01336 1.02423 1.02534 1.03790 1.04183 1.04763 1.06221 1.08032 1.09014 1.09549 1.11170 1.11630 1.12181 1.12982 1.16280 1.16484 1.20047 1.21417 1.24769 1.25011 1.25218 1.30714 1.31758 1.32020 1.35487 1.38950 1.43569 1.45784 1.47281 1.47834 1.48345 1.52324 1.65146 1.65660 1.71602 22.23933 22.24975 22.39325 22.40299 22.49689 22.50419 22.53561 22.53978 22.54521 22.55010 22.55617 22.55786 22.58728 22.59395 22.62737 22.63292 22.65543 22.66067 22.66900 22.67542 22.70551 22.71050 22.75570 22.75891 22.76104 22.76478 31.38341 31.55094 41.53394 41.53621 41.54244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N C C C C C 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 -0.218045 -0.220952 -0.278745 -0.093241 -0.075584 0.316391 0.309794 0.378540 0.011948 -0.343232 -0.345858 0.294245 0.182082 -0.335669 -0.389321 0.010978 0.292433 -0.346615 -0.351525 -0.379975 -0.309730 -0.366887 -0.356413 -0.368343 -0.358056 -0.235335 -0.230390 -0.236006 -0.230777 -0.227026 -0.228349 0.277283 0.275035 0.289129 0.294024 0.270847 0.274360 0.254008 0.309692 0.266057 0.273068 0.266192 0.272556 0.234644 0.235436 0.233028 0.234177 0.235795 0.234334 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 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.218045 -0.220952 -0.278745 -0.093241 -0.075584 0.316391 0.309794 0.378540 0.011948 -0.065949 -0.070823 0.294245 0.182082 -0.046540 -0.095297 0.010978 0.292433 -0.075767 -0.077166 -0.125968 -0.000039 -0.100830 -0.083345 -0.102151 -0.085500 -0.000691 0.005046 -0.002978 0.003400 0.008769 0.005985 0.00000 6.45944438e-01 5.27008156e-01 2.24804115e-01 7.26725568e+02 -1.71636954e+01 2.90156301e+02 -3.07266312e+01 -3.23290675e+00 1.52440416e+02 -7.7554 -1.9663 -0.0015 0.0006 0.0017 1.9846 12.9452 18.5675 30.3648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1110 18.4451 30.3333 32.3942 47.9291 52.0036 67.1085 74.2608 82.9879 95.6280 107.7745 132.0788 135.8825 166.2417 190.0695 200.0720 225.9684 259.4740 261.9355 302.9883 322.7514 336.3067 361.2992 387.8276 395.7200 403.3439 403.7120 416.2907 416.9352 438.9644 455.6652 464.2969 496.0665 515.9133 561.5444 566.1633 611.0370 613.1858 614.0232 626.7201 631.1153 646.6337 657.1471 681.0764 684.2804 694.2786 703.3195 704.5239 728.4995 753.9813 756.2906 802.7683 803.8859 817.0847 848.8464 853.5921 857.5205 862.9959 865.8621 874.2818 881.8617 914.3141 916.8887 946.8734 948.6333 982.6203 988.0108 989.0166 989.0687 992.2651 998.0788 999.0662 1002.5352 1004.6509 1005.8465 1006.5801 1008.0111 1026.2053 1026.7858 1073.6650 1084.5236 1085.0870 1110.8484 1118.1355 1150.1731 1150.4866 1166.5412 1174.8871 1175.5502 1182.2976 1189.1700 1190.8396 1215.3903 1219.6604 1279.4552 1282.6918 1297.7187 1303.3050 1319.4833 1319.7310 1344.9000 1376.5446 1383.6298 1384.3629 1391.3691 1409.7000 1421.2490 1433.4536 1434.2533 1471.2925 1475.5920 1478.4320 1482.0935 1525.3276 1536.8547 1548.9484 1583.8405 1586.2339 1590.7957 1605.3007 1606.3947 1609.1011 1610.0752 3128.9156 3130.2382 3138.5824 3139.7772 3147.7989 3150.0843 3150.5910 3155.7000 3157.2729 3159.1680 3160.1926 3161.1011 3169.5824 3170.5327 3171.0582 3187.8738 3197.5829 3220.4023 6.2623 6.3837 5.8829 5.2759 5.0605 5.7703 5.5310 4.5504 5.7052 5.8489 6.2905 8.4153 7.3753 5.6451 6.0336 5.9034 5.9474 6.2258 7.0390 5.5376 7.7054 6.5693 8.3543 6.8121 5.1688 2.8425 2.8888 2.9768 2.9769 4.1346 4.7135 4.2367 7.5778 4.7035 4.3958 4.7130 6.8628 6.4394 6.4978 7.0710 6.5658 6.3344 6.0460 4.0188 4.1879 5.3236 1.6538 1.6643 5.4152 2.9511 2.7969 2.5450 2.5742 6.4733 1.4133 5.5446 1.2581 1.2518 1.2595 1.7414 1.7966 5.0889 4.8324 1.4959 1.4870 1.3754 1.3904 5.8523 4.8793 1.4289 1.4235 1.6649 1.5849 1.6302 1.5533 1.4820 1.8872 2.1665 2.1618 3.7173 1.5896 1.5818 1.3171 1.3543 3.2679 3.1899 1.4549 1.0569 1.0581 1.2020 1.1350 1.1652 3.1342 3.5188 3.6877 3.5354 1.3393 1.3881 1.3617 1.3605 6.3190 5.1717 8.7467 8.6242 7.8196 4.0618 4.5910 2.2670 2.2704 2.3185 2.2445 2.3584 2.5456 9.0173 10.3425 7.5527 6.4555 6.2112 7.4345 6.1592 6.1338 6.2706 6.4052 1.0851 1.0852 1.0882 1.0881 1.0895 1.0924 1.0910 1.0913 1.0910 1.0962 1.0952 1.0908 1.1007 1.1014 1.0975 1.0947 1.0949 1.0936 0.0005 0.0013 0.0032 0.0033 0.0068 0.0092 0.0147 0.0148 0.0231 0.0315 0.0430 0.0865 0.0802 0.0919 0.1284 0.1392 0.1789 0.2470 0.2845 0.2995 0.4729 0.4378 0.6425 0.6037 0.4769 0.2725 0.2774 0.3039 0.3049 0.4694 0.5766 0.5381 1.0987 0.7376 0.8167 0.8901 1.5097 1.4265 1.4434 1.6364 1.5408 1.5605 1.5383 1.0983 1.1554 1.5119 0.4820 0.4867 1.6933 0.9884 0.9425 0.9663 0.9801 2.5463 0.6000 2.3803 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33.2399 7.1269 4.0491 1.1834 18.5880 88.5207 135.1861 72.0391 6.9297 5.5220 2.6713 5.2656 7.1632 2.9847 1.3216 1.2185 9.9049 9.0722 0.3410 1.8235 3.9428 1.5823 3.6681 3.9781 9.5652 11.8406 9.0899 19.4970 17.4962 5.8490 5.1133 16.6183 0.6154 0.6987 19.5725 77.1173 1.4699 24.0556 65.2297 1030.3367 27.1297 38.4388 21.4474 37.8618 8.1117 53.7433 69.5638 1.9560 4.3592 35.3126 52.1769 4.4453 19.3013 19.9681 0.9441 5.4020 0.7231 4.3791 114.4709 130.4578 57.7495 4.2506 10.8134 9.0350 11.9151 93.4455 0.0617 1.1196 0.8538 0.5985 5.7688 5.3866 24.9261 24.7454 6.5922 1.5455 7.7125 17.8016 14.9155 0.5720 20.7436 28.7235 13.1303 1.6369 0.8132 2.6578 8 8 8 7 7 6 6 6 6 6 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 -0.04 0.02 0.14 -0.03 0.01 0.01 0.00 -0.02 0.10 0.00 -0.03 0.11 -0.01 -0.03 0.11 -0.01 -0.01 0.08 -0.01 -0.01 0.04 -0.01 -0.02 0.11 -0.02 0.01 0.06 -0.01 -0.04 0.15 -0.01 0.01 0.03 0.00 0.01 -0.05 -0.01 -0.03 0.10 0.00 -0.05 0.16 -0.01 0.01 0.05 -0.02 0.00 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