Gaussian 09 GINC-KIMIK2021 CBGUSER 000236446 EM64L-G09RevD.01 16-Dec-2017 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 234.1466999999999 0 1 AuxInfo=1/0/N:7,8,11,9,10,12,13,14,15,16,17,18,4,5,6,1,2,3/E:(1,2)(4,5)(8,9)(11,12)(17,18)/rA:45OOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s6;s6;s1s13;s2s14;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6733.inp" -scrdir="/scratch/" chk=000236446.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 000236446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 16 43 17 44 18 45 7 8 11 9 10 13 12 14 15 9 19 20 10 21 22 23 24 25 26 12 27 28 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 1.4346 0.9757 1.4444 0.9739 1.4444 0.9738 1.5003 1.5002 1.4989 1.5008 1.5006 1.497 1.4981 1.4947 1.4953 1.5415 1.1107 1.1123 1.5424 1.1121 1.1109 1.1105 1.1123 1.112 1.1107 1.5451 1.1101 1.1126 1.1097 1.1134 1.5398 1.1109 1.1107 1.5374 1.113 1.111 1.5374 1.1129 1.111 1.1052 1.1038 1.1036 1.1027 1.1036 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 16 17 18 7 7 8 9 9 10 12 12 14 4 4 4 9 9 19 4 4 4 10 10 21 5 5 5 7 7 23 5 5 5 8 8 25 4 4 4 12 12 27 6 6 6 11 11 29 5 5 5 16 16 31 6 6 6 17 17 33 6 6 6 18 18 35 1 1 1 13 13 37 2 2 2 14 14 39 3 3 3 15 15 41 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 44 45 8 11 11 10 13 13 14 15 15 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 110.7224 110.1384 110.1376 109.4381 111.1895 110.9207 109.5036 111.0025 110.9724 111.8933 111.6664 111.6858 109.3556 108.3695 112.8073 109.2649 109.6198 107.3486 109.3527 112.8423 108.3174 109.5906 109.1072 107.5502 109.3016 108.4202 112.7821 109.3065 109.6312 107.328 109.315 112.8146 108.3628 109.5623 109.1121 107.5969 107.8186 113.6038 109.8298 110.7747 108.7067 106.0223 108.0082 113.3133 109.8834 110.8359 108.7546 105.967 107.7104 114.1304 109.9535 109.9099 109.232 105.8392 107.6215 110.8117 114.2095 108.6264 109.8757 105.5945 107.4881 111.0033 114.1632 108.6803 109.8844 105.5296 109.462 102.8689 110.0418 112.5377 111.9916 109.5562 103.4791 109.2113 109.2874 112.0212 112.6514 109.9459 103.5034 109.1986 109.302 112.0392 112.6225 109.9331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 44 44 44 45 45 45 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 37 38 14 39 40 15 41 42 9 19 20 9 19 20 10 21 22 10 21 22 12 27 28 12 27 28 7 23 24 7 23 24 8 25 26 8 25 26 16 31 32 16 31 32 11 29 30 11 29 30 17 33 34 17 33 34 18 35 36 18 35 36 5 23 24 5 23 24 5 23 24 5 25 26 5 25 26 5 25 26 6 29 30 6 29 30 6 29 30 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 3 41 42 3 41 42 3 41 42 -68.7883 171.3622 54.6936 177.849 -62.69 57.6197 177.6506 -62.8606 57.4347 60.3311 179.3519 -61.9313 -176.786 -57.7652 60.9516 -60.2751 61.9716 -179.0737 176.6824 -61.0708 57.8838 83.9121 -39.2517 -157.7918 -154.0618 82.7744 -35.7657 60.2336 179.3031 -61.9875 -176.8984 -57.8289 60.8805 -60.1877 61.9769 -178.9971 176.9265 -60.909 58.1171 84.1765 -38.1515 -156.8895 -153.8075 83.8645 -34.8735 82.6874 -40.4984 -158.8179 -151.2861 85.5281 -32.7913 -147.0423 -28.4063 90.6863 86.9417 -154.4222 -35.3296 87.4986 -153.772 -34.656 -146.361 -27.6317 91.4843 -60.2129 -178.7314 63.8799 -178.6773 62.8041 -54.5846 63.94 -54.5785 -171.9673 60.1291 -63.9675 178.4718 -64.0462 171.8572 54.2966 178.4361 54.3395 -63.2211 173.0245 -62.2962 53.8115 -62.102 62.5773 178.6851 54.0099 178.6892 -65.203 175.7414 -70.5307 53.4174 -59.362 54.366 178.314 56.3471 170.0751 -65.9768 176.7597 59.2468 -65.3306 56.7296 -60.7832 174.6393 -58.3264 -175.8393 59.5833 176.5581 59.0375 -65.5146 56.3453 -61.1753 174.2726 -58.668 -176.1886 59.2594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65439 LenC2= 10949 LenP2D= 34128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.61D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00244 0.00265 0.00273 0.00300 0.00414 0.00430 0.00435 0.00497 0.00541 0.00728 0.00736 0.00930 0.01105 0.01171 0.01388 0.01668 0.02090 0.02513 0.03921 0.04048 0.04097 0.04132 0.04222 0.04428 0.04444 0.04768 0.04863 0.05315 0.05354 0.05368 0.05410 0.05430 0.05445 0.05461 0.05497 0.05601 0.05701 0.05897 0.06057 0.06063 0.06167 0.07479 0.08607 0.08736 0.08851 0.08877 0.08925 0.08998 0.09048 0.09108 0.09191 0.09261 0.09449 0.10771 0.10977 0.11606 0.12367 0.12582 0.12622 0.12673 0.12741 0.12776 0.13446 0.13470 0.13876 0.14162 0.15648 0.15998 0.16002 0.16282 0.16596 0.18484 0.19046 0.19133 0.20265 0.20493 0.21908 0.21946 0.21966 0.22013 0.22312 0.22470 0.23886 0.27151 0.28069 0.28268 0.28527 0.28763 0.28798 0.29052 0.30002 0.31218 0.32055 0.32252 0.32295 0.32314 0.32351 0.32358 0.32380 0.32393 0.32412 0.32444 0.32491 0.32495 0.32505 0.32525 0.32530 0.32543 0.32548 0.32564 0.32623 0.32660 0.32722 0.32818 0.32996 0.33131 0.33261 0.33286 0.33306 0.33374 0.33476 0.34530 0.38990 0.39882 0.43441 0.52011 0.52472 0.52594 RFO step: Lambda=-3.34326685D-07. 1 2 3 0.00172630 0.00000252 0.00000000 0.00000339 0.00000306 0.00000306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.78272 1.87180 2.78539 1.86970 2.78515 1.86971 2.80554 2.80460 2.80269 2.80588 2.80518 2.79931 2.80174 2.80010 2.80037 2.90456 2.08811 2.11654 2.90571 2.11614 2.09014 2.08800 2.11569 2.11535 2.09058 2.92033 2.11572 2.08919 2.11011 2.08728 2.91704 2.11279 2.09609 2.90037 2.08758 2.10578 2.90073 2.08812 2.10589 2.08262 2.09588 2.09688 2.10027 2.09700 2.09991 1.90130 1.91171 1.91149 1.91789 1.97347 1.97284 1.92142 1.97182 1.97675 1.99551 1.99221 1.99304 1.92924 1.90816 1.93942 1.90415 1.89812 1.88389 1.92580 1.95025 1.89700 1.89488 1.90803 1.88718 1.92804 1.90787 1.93967 1.90412 1.89945 1.88386 1.92558 1.94925 1.89780 1.89420 1.90822 1.88813 1.95549 1.95119 1.89736 1.91567 1.88141 1.85874 1.95027 1.94818 1.90305 1.92220 1.88219 1.85414 1.95429 1.96749 1.88382 1.89678 1.89333 1.86468 1.94140 1.90787 1.96408 1.88676 1.89647 1.86419 1.94066 1.90794 1.96452 1.88694 1.89809 1.86256 1.94876 1.81577 1.95205 1.94197 1.91043 1.89282 1.85450 1.94759 1.93614 1.90828 1.92295 1.89425 1.85522 1.94758 1.93665 1.90785 1.92301 1.89341 -1.12091 3.06612 1.02667 3.13981 -1.06474 1.04980 3.13585 -1.06877 1.04504 1.01075 3.10712 -1.09845 -3.05015 -0.95378 1.12384 -1.01585 1.09415 -3.10786 3.04469 -1.12849 0.95268 1.39860 -0.76021 -2.80712 -2.69151 1.43288 -0.61404 1.00460 3.10000 -1.10563 -3.04947 -0.95407 1.12348 -1.01027 1.09805 -3.10288 3.04652 -1.12834 0.95392 1.37602 -0.76927 -2.82446 -2.70736 1.43053 -0.62466 1.41227 -0.74894 -2.79200 -2.53085 1.59112 -0.45193 -2.47515 -0.39294 1.67529 1.46835 -2.73262 -0.66439 1.46565 -2.73551 -0.66898 -2.47632 -0.39430 1.67224 -1.00905 -3.10671 1.12497 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0.00009 -0.00042 -0.00063 -0.00047 -0.00025 -0.00047 -0.00030 0.00172 0.00120 0.00120 0.00140 0.00088 0.00089 -0.00124 -0.00113 -0.00129 -0.00083 -0.00072 -0.00087 -0.00055 -0.00071 -0.00060 -0.00096 -0.00113 -0.00102 -0.00045 -0.00050 -0.00036 -0.00010 -0.00015 -0.00002 0.00008 -0.00005 -0.00010 -0.00007 -0.00020 -0.00026 -0.00013 -0.00026 -0.00032 0.00024 0.00042 0.00025 0.00022 0.00040 0.00023 0.00028 0.00046 0.00029 0.00232 0.00235 0.00220 0.00227 0.00230 0.00216 0.00250 0.00253 0.00239 0.00017 0.00017 0.00006 0.00038 0.00039 0.00027 0.00075 0.00075 0.00064 0.00015 0.00019 0.00022 0.00033 0.00038 0.00040 0.00013 0.00017 0.00020 0.00088 0.00088 0.00094 0.00084 0.00084 0.00090 0.00065 0.00065 0.00071 -0.00023 0.00007 -0.00006 0.00007 -0.00006 0.00008 0.00019 -0.00006 0.00020 0.00044 0.00010 0.00036 -0.00003 -0.00005 0.00004 -0.00018 -0.00006 -0.00002 -0.00004 -0.00003 -0.00005 -0.00011 -0.00003 -0.00004 -0.00004 0.00000 -0.00012 -0.00002 0.00001 -0.00002 0.00015 -0.00010 -0.00005 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0.00149 0.00136 0.00123 0.00132 0.00119 0.00106 0.00041 0.00045 0.00054 -0.00056 -0.00053 -0.00043 -0.00068 -0.00080 -0.00065 0.00011 -0.00001 0.00014 0.00237 0.00171 0.00172 0.00147 0.00082 0.00083 -0.00203 -0.00186 -0.00221 -0.00282 -0.00264 -0.00300 -0.00234 -0.00273 -0.00258 -0.00149 -0.00188 -0.00173 -0.00066 -0.00089 -0.00076 -0.00156 -0.00179 -0.00166 0.00004 0.00003 -0.00024 0.00005 0.00004 -0.00023 -0.00020 -0.00021 -0.00048 0.00060 0.00081 0.00041 0.00065 0.00085 0.00045 0.00046 0.00067 0.00027 0.00017 -0.00006 0.00010 -0.00006 -0.00029 -0.00013 0.00047 0.00024 0.00040 -0.00093 -0.00086 -0.00102 -0.00079 -0.00072 -0.00088 -0.00016 -0.00009 -0.00025 -0.00068 -0.00062 -0.00068 -0.00036 -0.00031 -0.00037 -0.00070 -0.00065 -0.00070 -0.00020 -0.00016 -0.00018 -0.00009 -0.00005 -0.00008 -0.00042 -0.00038 -0.00041 2.78250 1.87187 2.78533 1.86977 2.78509 1.86979 2.80574 2.80454 2.80289 2.80632 2.80528 2.79967 2.80170 2.80005 2.80041 2.90438 2.08806 2.11652 2.90567 2.11611 2.09010 2.08789 2.11566 2.11532 2.09054 2.92034 2.11560 2.08917 2.11012 2.08726 2.91720 2.11268 2.09603 2.90028 2.08760 2.10580 2.90064 2.08815 2.10586 2.08255 2.09591 2.09688 2.10027 2.09701 2.09992 1.90120 1.91140 1.91121 1.91794 1.97327 1.97275 1.92115 1.97168 1.97627 1.99516 1.99198 1.99293 1.92924 1.90807 1.93922 1.90431 1.89813 1.88401 1.92567 1.95030 1.89692 1.89485 1.90810 1.88731 1.92795 1.90789 1.93947 1.90419 1.89950 1.88403 1.92538 1.94916 1.89767 1.89426 1.90836 1.88837 1.95505 1.95099 1.89731 1.91613 1.88145 1.85896 1.95039 1.94799 1.90319 1.92210 1.88192 1.85445 1.95383 1.96738 1.88349 1.89760 1.89320 1.86489 1.94137 1.90775 1.96391 1.88653 1.89676 1.86445 1.94051 1.90801 1.96426 1.88680 1.89840 1.86277 1.94911 1.81560 1.95221 1.94206 1.90994 1.89291 1.85433 1.94773 1.93607 1.90803 1.92330 1.89425 1.85513 1.94770 1.93657 1.90762 1.92330 1.89341 -1.12142 3.06542 1.02590 3.14114 -1.06373 1.05085 3.13749 -1.06740 1.04643 1.01063 3.10714 -1.09845 -3.05049 -0.95398 1.12361 -1.01599 1.09392 -3.10796 3.04485 -1.12843 0.95288 1.40008 -0.75885 -2.80589 -2.69019 1.43406 -0.61298 1.00501 3.10044 -1.10509 -3.05004 -0.95460 1.12305 -1.01095 1.09724 -3.10353 3.04664 -1.12835 0.95406 1.37839 -0.76755 -2.82274 -2.70589 1.43135 -0.62384 1.41024 -0.75080 -2.79421 -2.53367 1.58848 -0.45493 -2.47749 -0.39566 1.67271 1.46686 -2.73450 -0.66612 1.46499 -2.73640 -0.66974 -2.47788 -0.39609 1.67058 -1.00902 -3.10667 1.12472 -3.10778 1.07775 -0.97403 1.12435 -0.97331 -3.02510 1.02114 -1.11957 3.10725 -1.12156 3.02091 0.96455 3.10634 0.96563 -1.09073 -3.06898 -0.89344 1.12291 -0.89061 1.28492 -2.98191 1.12767 -2.97998 -0.96363 -3.10204 -1.08163 1.00996 -0.91705 1.10335 -3.08824 1.10482 3.12523 -1.06637 -3.10055 1.07848 -1.00196 1.08819 -1.01597 -3.09641 -0.92915 -3.03331 1.16944 -3.10803 1.07080 -1.00836 1.08073 -1.02362 -3.10278 -0.93563 -3.03998 1.16404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000023 0.008519 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.247524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 16 43 17 44 18 45 7 8 11 9 10 13 12 14 15 9 19 20 10 21 22 23 24 25 26 12 27 28 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 1.4726 0.9905 1.474 0.9894 1.4738 0.9894 1.4846 1.4841 1.4831 1.4848 1.4844 1.4813 1.4826 1.4817 1.4819 1.537 1.105 1.12 1.5376 1.1198 1.1061 1.1049 1.1196 1.1194 1.1063 1.5454 1.1196 1.1056 1.1166 1.1045 1.5436 1.118 1.1092 1.5348 1.1047 1.1143 1.535 1.105 1.1144 1.1021 1.1091 1.1096 1.1114 1.1097 1.1112 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A83 A84 16 17 18 7 7 8 9 9 10 12 12 14 4 4 4 9 9 19 4 4 4 10 10 21 5 5 5 7 7 23 5 5 5 8 8 25 4 4 4 12 12 27 6 6 6 11 11 29 5 5 5 16 16 31 6 6 6 17 17 33 6 6 6 18 18 35 1 1 1 13 13 37 2 2 2 14 14 39 3 3 3 15 15 41 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 43 44 45 8 11 11 10 13 13 14 15 15 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 108.9366 109.5329 109.5203 109.887 113.0715 113.0356 110.0894 112.9771 113.2595 114.3342 114.1453 114.1926 110.5374 109.3294 111.1206 109.0999 108.7541 107.9388 110.3402 111.7413 108.6902 108.5684 109.3219 108.1274 110.4685 109.3132 111.1349 109.098 108.8303 107.9371 110.3276 111.6839 108.7359 108.5295 109.3328 108.182 112.0415 111.7947 108.7106 109.7596 107.797 106.4979 111.742 111.6224 109.0366 110.1339 107.8417 106.2345 111.9728 112.7286 107.9347 108.6773 108.4795 106.8381 111.2339 109.3129 112.5333 108.1037 108.6597 106.8099 111.1918 109.3172 112.5589 108.1137 108.7526 106.7171 111.6557 104.0359 111.8444 111.2668 109.4594 108.4508 106.2548 111.5887 110.9329 109.3362 110.177 108.5325 106.2965 111.5881 110.9616 109.3119 110.1806 108.4846 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 43 43 43 44 44 44 45 45 45 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 37 38 14 39 40 15 41 42 9 19 20 9 19 20 10 21 22 10 21 22 12 27 28 12 27 28 7 23 24 7 23 24 8 25 26 8 25 26 16 31 32 16 31 32 11 29 30 11 29 30 17 33 34 17 33 34 18 35 36 18 35 36 5 23 24 5 23 24 5 23 24 5 25 26 5 25 26 5 25 26 6 29 30 6 29 30 6 29 30 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 3 41 42 3 41 42 3 41 -64.2235 175.6755 58.8239 179.898 -61.005 60.149 179.6713 -61.2358 59.8765 57.9117 178.0247 -62.9365 -174.7605 -54.6474 64.3914 -58.2041 62.69 -178.0673 174.448 -64.6579 54.5847 80.1336 -43.5566 -160.8363 -154.2121 82.0977 -35.182 57.5592 177.6167 -63.3482 -174.7219 -54.6644 64.3707 -57.8844 62.9134 -177.7818 174.553 -64.6492 54.6556 78.8402 -44.0759 -161.8298 -155.1205 81.9635 -35.7905 80.917 -42.9112 -159.9695 -145.0071 91.1647 -25.8937 -141.8159 -22.5137 95.9871 84.1301 -156.5676 -38.0669 83.9755 -156.7332 -38.3297 -141.8828 -22.5915 95.8121 -57.8145 -178.0012 64.4558 -178.0651 61.7482 -55.7948 64.4319 -55.7548 -173.2977 58.4725 -64.1931 178.0091 -64.2978 173.0366 55.2388 177.9538 55.2883 -62.5096 -175.8491 -51.1868 64.3324 -51.0251 73.6372 -170.8436 64.5839 -170.7538 -55.2347 -177.6806 -61.9235 57.9251 -52.4981 63.2589 -176.8924 63.3106 179.0676 -61.0837 -177.6091 61.828 -57.369 62.3696 -58.1933 -177.3903 -53.1959 -173.7587 67.0442 -178.0658 61.361 -57.7644 61.9266 -58.6466 -177.772 -53.5834 -174.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1466999999999 AuxInfo=1/0/N:7,8,11,9,10,12,13,14,15,16,17,18,4,5,6,1,2,3/E:(1,2)(4,5)(8,9)(11,12)(17,18)/rA:45OOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s6;s6;s1s13;s2s14;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.201908 0.000000 12.748404 6.326007 0.000000 6.581650 6.401516 6.455249 0.000000 3.718402 8.858493 9.223717 2.905725 0.000000 10.234581 3.662077 3.661499 3.766650 6.637471 0.000000 5.805626 6.618865 7.468212 1.500289 2.481557 4.498151 0.000000 6.126815 7.274067 7.371891 1.500244 2.482350 4.864254 2.449424 0.000000 4.425196 8.154459 8.506781 2.481948 1.500830 5.877450 1.541496 2.895187 0.000000 4.837708 8.695833 8.423644 2.482623 1.500621 6.163423 2.895000 1.542417 2.451163 0.000000 7.975422 5.013215 5.539979 1.498885 4.305377 2.462265 2.474505 2.470485 3.826834 3.825080 0.000000 8.828713 4.744301 4.413159 2.459912 5.278580 1.498127 3.162913 3.757877 4.444881 4.887499 1.545051 0.000000 2.429155 10.326353 10.407319 4.302365 1.496981 8.029717 3.823185 3.823770 2.470612 2.469993 5.752474 6.620457 0.000000 10.640633 2.341993 4.735307 4.499176 7.177189 1.494741 4.850455 5.612555 6.341367 6.942989 3.159218 2.479641 8.607060 0.000000 11.258860 4.406948 2.342389 4.857514 7.712674 1.495348 5.628036 5.989776 6.867670 7.168539 3.749955 2.476820 9.016765 2.474303 0.000000 1.434565 10.772521 11.556559 5.271510 2.452393 8.888017 4.438711 4.879769 3.156592 3.750439 6.617397 7.513735 1.539769 9.246037 9.969636 0.000000 11.748064 1.444395 5.043655 5.545209 8.223081 2.447251 6.043334 6.407872 7.567360 7.862650 4.076213 3.720401 9.698129 1.537360 3.189678 10.332231 0.000000 11.602661 5.460902 1.444384 5.166234 7.994784 2.445664 6.244316 6.034623 7.358887 7.182995 4.164802 3.195734 9.248155 3.710650 1.537377 10.367277 4.081916 0.000000 6.486237 6.244955 7.080352 2.129477 3.443027 4.138353 1.110654 3.408111 2.177041 3.889910 2.686032 2.818894 4.637511 4.376902 5.141306 5.169864 5.731668 5.964942 0.000000 5.864751 6.337961 8.102881 2.186772 2.759260 4.828887 1.112344 2.756121 2.182891 3.335791 2.780269 3.709419 4.123660 4.904614 6.119982 4.437775 5.948406 6.814507 1.790987 0.000000 6.201913 7.058367 8.008539 2.186940 2.760519 5.191428 2.756820 1.112059 3.336883 2.183110 2.776546 4.257314 4.124631 5.701638 6.473589 4.904677 6.339958 6.610931 3.770386 2.596993 0.000000 6.976991 7.402471 6.902916 2.128943 3.442507 4.802935 3.407880 1.110897 3.888312 2.175983 2.681180 3.882364 4.636103 5.742609 5.805903 5.815826 6.382922 5.578897 4.237983 3.770895 1.793267 0.000000 4.050785 8.522132 9.328500 3.443340 2.130483 6.566670 2.177461 3.889912 1.110494 3.409797 4.641704 5.175187 2.683084 6.835966 7.570182 2.815344 8.098792 8.210717 2.523749 2.476189 4.141275 4.933106 0.000000 4.758964 8.577681 8.158194 2.759584 2.186918 5.936440 2.183018 3.336351 1.112316 2.758130 4.126222 4.443117 2.775127 6.572207 6.717217 3.702889 7.881532 7.130838 2.475816 3.099579 4.044483 4.137776 1.790599 0.000000 5.167543 9.123635 8.065874 2.759889 2.186913 6.235964 3.336377 2.182725 2.758338 1.112033 4.124067 4.910972 2.774960 7.187639 7.042274 4.250081 8.181806 6.937689 4.140912 4.043737 3.098768 2.471533 3.771971 2.599142 0.000000 4.799106 9.398814 9.196679 3.442407 2.129675 7.003486 3.887681 2.175864 3.409478 1.110652 4.636627 5.823206 2.683836 7.778994 8.036916 3.876054 8.568316 7.935843 4.932697 4.136619 2.471681 2.522315 4.239727 3.772892 1.793584 0.000000 8.131719 4.358424 6.199581 2.193500 4.587787 2.737273 2.639369 2.964073 4.127578 4.343139 1.110091 2.199134 6.078147 2.884866 4.197637 6.720204 3.670398 4.823141 2.831560 2.495622 2.856258 3.344325 4.757551 4.653231 4.856379 5.075174 0.000000 8.529055 5.205178 5.289768 2.148443 4.814691 2.639911 3.407707 2.548869 4.611486 4.019196 1.112550 2.174297 6.233516 3.537230 3.820392 7.207698 4.103060 3.858118 3.759723 3.661294 2.825119 2.300932 5.518803 4.875078 4.282754 4.646453 1.775341 0.000000 8.555100 4.886825 5.042477 2.736486 5.224065 2.189008 2.892155 4.200129 4.135412 5.137507 2.199632 1.109718 6.500326 2.652528 2.991001 7.249709 4.120611 4.003313 2.189890 3.458306 4.668481 4.565803 4.676548 4.115486 5.175636 6.158497 2.570347 3.105756 0.000000 8.851042 5.708127 3.965461 2.636052 5.344078 2.149090 3.547834 3.846765 4.547096 4.785330 2.175537 1.113381 6.562723 3.413647 2.545706 7.623199 4.570812 2.860787 3.262975 4.320755 4.583799 3.803069 5.383035 4.295192 4.561068 5.728573 3.106729 2.529214 1.775063 0.000000 2.687320 10.729847 10.311171 4.594296 2.198839 8.197495 4.127134 4.354867 2.636721 2.979765 6.086471 6.730322 1.110937 8.857580 9.037980 2.184062 10.049872 9.256953 4.754178 4.651584 4.867021 5.090494 2.821346 2.493612 2.874758 3.363509 6.540128 6.613285 6.540371 6.532697 0.000000 2.653077 10.930776 10.801705 4.809583 2.146990 8.570707 4.607471 4.018189 3.401657 2.544837 6.232313 7.207783 1.110745 9.237689 9.553454 2.175169 10.233878 9.628746 5.512833 4.876069 4.288398 4.644809 3.756440 3.648835 2.813189 2.304213 6.603889 6.538935 7.231000 7.086027 1.772436 0.000000 9.843690 2.535878 5.705015 4.039508 6.486053 2.157591 4.144521 5.121201 5.667385 6.417531 2.814502 2.543071 7.923634 1.112999 3.404120 8.430936 2.166857 4.577745 3.721516 4.018081 5.073455 5.434510 6.067162 6.049459 6.797256 7.242001 2.226629 3.405571 2.509130 3.632818 8.252437 8.592482 0.000000 11.122633 2.567857 4.848275 5.203516 7.793781 2.197889 5.366914 6.451537 6.793762 7.680950 4.011232 3.047598 9.167352 1.111046 2.631478 9.751288 2.181588 4.092514 4.691014 5.475574 6.600870 6.648791 7.180603 6.942344 7.861722 8.586820 3.782793 4.515044 2.888738 3.870316 9.328897 9.880671 1.771455 0.000000 12.219939 3.966850 2.533884 5.822377 8.682055 2.160436 6.501810 6.945682 7.809932 8.184611 4.605966 3.406235 10.017245 2.537188 1.112876 10.904175 2.882558 2.167484 5.959160 6.886071 7.330998 6.771279 8.447832 7.712357 8.113477 9.038994 4.860472 4.658539 3.790353 3.631772 10.066576 10.576664 3.620797 2.446277 0.000000 11.079310 5.108182 2.571375 4.973017 7.685173 2.197867 5.584570 6.244155 6.690696 7.251940 4.117604 2.628762 8.895207 3.048288 1.111043 9.841923 4.052637 2.181712 4.947432 6.203794 6.837851 6.162109 7.331271 6.401999 7.019877 8.201948 4.648091 4.393936 2.810911 2.482825 8.791455 9.502656 3.843793 2.898205 1.770591 0.000000 1.996449 10.513079 11.479864 5.326501 2.820605 8.738715 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2.157981 5.941149 2.174108 3.311677 1.119574 2.734993 4.107131 4.485083 2.793428 6.483106 6.822705 3.721812 7.780177 7.367420 2.465063 3.095270 4.015432 4.112039 1.798956 0.000000 5.259447 9.201932 8.301523 2.753451 2.164380 6.319179 3.306248 2.170566 2.739400 1.119397 4.095381 4.939725 2.808424 7.194003 7.166691 4.300298 8.218323 7.199765 4.106442 4.012344 3.090690 2.461475 3.754374 2.563727 0.000000 4.930655 9.498267 9.386634 3.432939 2.117171 7.095172 3.868569 2.171288 3.388715 1.106289 4.635227 5.863766 2.679470 7.803215 8.141668 3.930902 8.599899 8.143212 4.909580 4.105232 2.462248 2.515046 4.221062 3.746123 1.802710 0.000000 8.229456 4.452052 6.162799 2.164751 4.606934 2.701391 2.653617 2.950222 4.135539 4.332550 1.119591 2.193520 6.084600 2.893368 4.145152 6.785352 3.593965 4.741696 2.853111 2.518224 2.855633 3.313811 4.761457 4.652218 4.828865 5.061632 0.000000 8.615150 5.527909 5.288871 2.115149 4.810068 2.770781 3.393872 2.544256 4.589775 3.999678 1.105551 2.157501 6.226120 3.706858 3.844423 7.258812 4.312756 3.861975 3.745669 3.669100 2.869124 2.282421 5.494186 4.827742 4.228607 4.632509 1.782898 0.000000 8.547357 4.966397 5.125360 2.713678 5.187277 2.159880 2.876905 4.171287 4.097764 5.088554 2.196130 1.116622 6.465950 2.668459 3.035528 7.249514 4.130038 4.066211 2.184775 3.486637 4.669970 4.532481 4.636100 4.046726 5.087141 6.111625 2.629619 3.086721 0.000000 9.080943 5.771369 3.976069 2.774639 5.501233 2.118126 3.689590 3.942526 4.729468 4.924363 2.157352 1.104543 6.758520 3.403132 2.525139 7.836717 4.574073 2.888579 3.416011 4.436720 4.667660 3.864405 5.552402 4.486703 4.692414 5.846129 3.085640 2.426376 1.776649 0.000000 2.684846 10.681996 10.604449 4.620821 2.173508 8.258216 4.149760 4.345406 2.668571 2.962704 6.100519 6.808283 1.118039 8.814778 9.188757 2.176735 9.988249 9.548711 4.777807 4.663266 4.840703 5.074858 2.867329 2.534263 2.870175 3.323371 6.562465 6.595332 6.514015 6.750395 0.000000 2.762851 10.876467 11.059529 4.803018 2.106321 8.621313 4.581396 3.991318 3.390536 2.538194 6.218734 7.258070 1.109201 9.180308 9.672811 2.167614 10.151368 9.882851 5.488789 4.813129 4.217876 4.625907 3.742225 3.672268 2.869804 2.275827 6.571016 6.508065 7.184980 7.268295 1.788516 0.000000 9.706903 2.640805 5.768714 3.972863 6.365827 2.121006 3.976900 5.114916 5.479705 6.354957 2.868755 2.520249 7.773511 1.104698 3.394724 8.284234 2.151677 4.580107 3.498491 3.860003 5.085742 5.489488 5.819369 5.860441 6.718559 7.205147 2.286907 3.575170 2.474781 3.594744 8.113260 8.447969 0.000000 11.064040 2.575852 4.934614 5.227651 7.762953 2.168602 5.310830 6.505464 6.720447 7.698999 4.093305 3.085983 9.120269 1.114332 2.650754 9.694610 2.166052 4.106733 4.601076 5.419758 6.657567 6.751074 7.049523 6.870983 7.869354 8.618764 3.848226 4.672577 2.948511 3.878410 9.301317 9.840124 1.781600 0.000000 12.283080 3.975523 2.638105 5.868533 8.714722 2.121399 6.484549 7.004572 7.826641 8.259761 4.604819 3.395788 10.076334 2.517335 1.104984 10.946136 2.908017 2.152184 5.933104 6.830600 7.360012 6.873110 8.417871 7.760936 8.209394 9.115483 4.783223 4.702778 3.813026 3.597069 10.163485 10.643829 3.586421 2.424610 0.000000 11.231356 5.179938 2.581430 5.070054 7.788301 2.169088 5.673136 6.320164 6.809545 7.353180 4.134780 2.652298 9.034549 3.082392 1.114391 9.987829 4.110550 2.167474 5.050703 6.278433 6.905514 6.233223 7.434448 6.532960 7.116637 8.291786 4.650077 4.379984 2.881112 2.458335 8.960445 9.638149 3.853169 2.950404 1.780804 0.000000 2.042098 10.247896 11.634125 5.287031 2.802150 8.658377 4.202151 5.202519 2.935511 4.250426 6.584106 7.354393 2.198059 8.791700 9.803212 1.102075 9.889651 10.467213 4.715406 4.195690 5.236812 6.215961 2.236831 3.478298 4.704091 4.617905 6.639672 7.307840 6.858136 7.659795 2.548364 3.096591 7.873560 9.208786 10.618598 9.649098 0.000000 2.147994 10.468455 12.042828 5.444947 2.746444 9.008681 4.637665 4.902785 3.609117 3.950448 6.694884 7.773549 2.180271 9.168949 10.258161 1.109093 10.066268 10.767051 5.445503 4.379852 4.666381 5.841849 3.301425 4.373309 4.682230 3.911189 6.656280 7.225509 7.502989 8.114777 3.096043 2.503046 8.232584 9.764900 11.081868 10.280386 1.793976 0.000000 11.326796 2.146485 5.533995 5.211372 7.762109 2.754357 5.707975 5.911253 7.235304 7.397333 3.791024 3.804993 9.240685 2.171337 3.715078 9.865585 1.109621 4.308042 5.569504 5.459544 5.693604 5.918688 7.748968 7.676952 7.827853 8.016659 3.163096 3.797376 4.383333 4.643964 9.718334 9.693010 2.466198 3.083916 3.609678 4.680130 9.654973 9.640326 0.000000 12.537647 2.139716 4.530361 6.205999 8.950671 2.732788 6.723025 7.123672 8.232856 8.562517 4.756632 4.169172 10.409149 2.183491 2.959291 11.104385 1.111416 3.669492 6.348033 6.683680 7.117153 7.057327 8.745462 8.483065 8.809417 9.285823 4.417917 4.786311 4.667620 4.814629 10.737983 10.927710 3.081133 2.553038 2.360209 3.909453 10.810457 11.007835 1.802905 0.000000 12.276090 5.217041 2.146415 5.632972 8.506028 2.749726 6.718647 6.338699 7.991313 7.670465 4.355940 3.706885 9.872982 3.800876 2.171235 10.950523 3.791938 1.109683 6.546098 7.079134 6.711397 5.839287 8.817007 7.942357 7.590358 8.316697 4.740663 3.858837 4.647754 3.572684 10.038706 10.197268 4.659881 4.345602 2.469322 3.085063 10.869144 11.010951 3.789387 3.235878 0.000000 11.125315 6.171846 2.139818 4.678905 7.443134 2.735299 5.845763 5.439313 6.905077 6.558734 3.737923 2.958103 8.700212 4.170514 2.183561 9.891866 4.751982 1.111225 5.686212 6.452990 6.077256 4.923658 7.800773 6.662187 6.271714 7.272357 4.502764 3.313630 3.867412 2.327678 8.720420 9.026676 4.824761 4.664154 3.081578 2.552308 9.834033 10.097238 4.767182 4.487676 1.802256 0.000000 0.990515 12.614691 13.367665 6.983872 4.081337 10.723723 6.352595 6.358818 4.989438 5.000714 8.394919 9.358116 2.711798 11.083100 11.823735 2.023911 12.094652 12.203737 7.098190 6.407712 6.405910 7.115086 4.765920 5.299835 5.323098 4.775158 8.590213 8.839004 9.079618 9.466313 2.997636 2.562237 10.229071 11.635392 12.744246 11.711430 2.875331 2.410062 11.695365 12.963972 12.555853 11.400663 0.000000 12.863803 0.989400 6.929643 7.213698 9.570574 4.493123 7.353441 8.046442 8.873475 9.457533 5.893036 5.652857 11.010973 3.283425 5.134273 11.406315 2.031422 6.024767 6.998619 6.968829 7.741628 8.210384 9.155254 9.361438 9.936001 10.124975 5.132223 6.121810 5.883680 6.563115 11.489940 11.583095 3.547703 3.500170 4.559712 5.938087 11.030303 11.145644 2.428765 2.414873 5.571554 6.734281 13.336712 0.000000 13.464020 7.227435 0.989409 7.080091 9.830325 4.492911 8.184870 7.837447 9.237811 8.925361 6.086530 5.133845 11.049320 5.649708 3.283926 12.261709 5.908803 2.031167 7.901694 8.786445 8.456032 7.252227 10.097796 8.908355 8.555268 9.606919 6.730343 5.649680 5.884247 4.548126 10.992979 11.365488 6.565724 5.851463 3.546733 3.504119 12.172976 12.499915 6.123292 5.212421 2.429904 2.413259 13.744843 7.627053 0.000000 0.7002544 0.1185056 0.1073236 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= 221 221 221 221 221 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 13203 NPrTT= 65439 LenC2= 10930 LenP2D= 34015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.65D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -861.836746773099 -861.914784672254 -0.078037899155 -862.163213791045 -0.248429118791 -862.171683980377 -0.008470189332 -862.177080293378 -0.005396313001 -862.177153236514 -0.000072943136 -862.177167317178 -0.000014080663 -862.176948146836 0.000219170341 -862.176948324391 -0.000000177554 -862.176948468085 -0.000000143695 -862.176948511001 -0.000000042915 -862.176948514588 -0.000000003587 -862.176948514701 -0.000000000113 -862.176948514706 -0.000000000005 -862.176948515 14 8.582221720887e+02 -4.775446071604e+03 1.673992693388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70078331e-01 -4.71002663e-01 -1.48002066e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024054338 -0.002600116 0.016664446 -0.001082298 0.017864416 0.012136957 0.014279167 -0.007316032 0.014577990 -0.002609103 0.015602490 -0.012088809 0.001826186 -0.020222781 0.001974611 -0.002132791 0.002012274 0.025285193 0.001282542 -0.010929015 0.005810804 0.000048664 -0.010836248 0.004736490 -0.001690386 0.011572583 -0.003774675 0.000804572 0.011124017 -0.004770023 -0.004293287 -0.015963760 0.006791962 0.006641454 -0.001818590 -0.014641506 0.007155474 0.015477785 -0.003365602 -0.001128312 -0.004705543 -0.014272069 -0.002248138 0.002168032 -0.015003360 0.001505632 -0.002737401 0.003338590 -0.005227372 0.004529371 0.006343914 0.005518347 0.002346828 0.007235634 -0.002071728 -0.000491030 -0.002199805 -0.000783228 0.001665703 -0.003719248 -0.001168334 0.003614444 0.000696914 -0.000514234 0.001311995 0.002343327 0.001570437 -0.001265338 -0.002142342 0.000468522 -0.003735817 -0.001524196 0.001255941 -0.001902825 0.003082188 0.000697653 0.000803641 0.002186604 -0.002342103 0.003928424 0.000788135 -0.001803258 -0.001190785 0.005622930 0.001455739 0.002618392 0.003036087 0.000794932 0.005856843 -0.003347817 0.001694041 -0.000540290 0.002844092 0.002313401 0.003319507 -0.001033002 0.003860931 -0.003839501 -0.003413577 0.002286046 -0.002232707 0.000526594 -0.004582638 -0.001058341 -0.004300624 -0.003046691 -0.000674450 0.000131003 0.005111399 0.000386677 -0.003603304 0.007807977 0.000982821 -0.002613421 -0.004135415 -0.007741184 -0.001423953 0.000890335 -0.008661172 -0.000316918 -0.004400888 0.007347899 -0.002407577 -0.007740238 0.003529795 -0.001636430 -0.004592683 -0.003178195 -0.010366200 0.009208547 0.007741783 -0.007484908 0.003169524 -0.012164601 -0.006705100 0.025285193 0.007046895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.190300179018 -862.190524378942 -0.000224199924 -862.190523201881 0.000001177061 -862.190421640685 0.000101561196 -862.190421805086 -0.000000164401 -862.190422032113 -0.000000227026 -862.190422080838 -0.000000048725 -862.190422082537 -0.000000001699 -862.190422082679 -0.000000000142 -862.190422082719 -0.000000000040 -862.190422083 10 8.579846602418e+02 -4.760908847294e+03 1.666705138092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85948 0.94842 0.90681 1.00707 1.29808 1.12508 0.28631 0.50277 0.37189 1.13236 0.85951 0.94458 0.91798 1.23875 1.01230 1.18197 0.43969 0.28275 0.44624 1.13236 0.85951 0.94464 0.91809 1.19395 1.07891 1.16012 0.42882 0.30140 0.43762 1.15940 0.83089 0.83022 0.75485 0.89520 1.15028 0.96423 0.06036 0.31571 0.11862 1.15940 0.83091 0.83007 0.74870 0.89136 1.14875 0.97054 0.05589 0.33903 0.11178 1.15930 0.83105 0.81787 0.74997 0.89800 0.89398 1.23928 0.04581 0.04400 0.44537 1.17432 0.81415 0.73153 0.63256 0.88086 0.86547 0.88826 0.07758 0.15462 0.14684 1.17434 0.81416 0.73250 0.62510 0.86283 0.93415 0.83309 0.08060 0.19171 0.12100 1.17433 0.81416 0.73160 0.63269 0.86288 0.93663 0.83435 0.06419 0.20242 0.11753 1.17434 0.81416 0.73253 0.62711 0.88220 0.86776 0.87926 0.10307 0.15786 0.13739 1.17436 0.81413 0.73546 0.61978 0.79245 0.92567 0.90526 0.02733 0.21537 0.13261 1.17436 0.81415 0.73399 0.63559 0.79351 0.92819 0.90191 0.03815 0.21397 0.16883 1.17436 0.81419 0.73682 0.61095 0.79773 0.89413 0.93757 0.06417 0.13651 0.16642 1.17433 0.81420 0.73625 0.61995 0.93067 0.79881 0.90458 0.16425 0.05314 0.16260 1.17434 0.81420 0.73640 0.61928 0.87141 0.86590 0.89616 0.14724 0.08310 0.15631 1.17444 0.81420 0.74620 0.60141 0.71375 0.90150 0.95949 0.06330 0.11870 0.24169 1.17446 0.81419 0.74963 0.60151 0.93133 0.72363 0.91282 0.19128 0.05364 0.17339 1.17446 0.81420 0.74969 0.59893 0.83383 0.83292 0.90096 0.14389 0.11141 0.16046 0.51671 0.28134 0.50932 0.30124 0.50973 0.30604 0.51593 0.27987 0.51685 0.28277 0.50928 0.29901 0.50978 0.30218 0.51598 0.28142 0.51303 0.30005 0.51536 0.27112 0.51547 0.27855 0.51620 0.26031 0.51009 0.28654 0.51585 0.29497 0.51573 0.26047 0.51211 0.26703 0.51554 0.25924 0.51222 0.26827 0.51876 0.26384 0.51348 0.28351 0.51438 0.28310 0.51654 0.29105 0.51451 0.28542 0.51676 0.29067 0.49164 0.17661 0.49031 0.16400 0.49040 0.16426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438292 -0.456127 -0.455400 -0.079762 -0.086412 -0.124645 -0.366197 -0.369478 -0.370774 -0.375695 -0.342445 -0.402648 -0.332859 -0.358782 -0.364333 -0.334669 -0.325883 -0.320761 0.201953 0.189441 0.184224 0.204203 0.200380 0.191713 0.188042 0.202599 0.186920 0.213518 0.205974 0.223493 0.203367 0.189178 0.223801 0.220860 0.225224 0.219516 0.217399 0.203006 0.202520 0.192404 0.200067 0.192566 0.331750 0.345698 0.345343 0.00000 3.41956242e-01 -4.97856528e-01 -1.66359888e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8692 -1.2654 -4.2284 4.4985 -120.3136 -111.5017 -110.9035 6.2689 -0.6072 1.6092 -6.0740 2.7379 3.3361 6.2689 -0.6072 1.6092 89.5044 -36.5875 -13.8062 29.7774 -20.1591 -195.6950 12.1750 -2.3616 -46.0991 2.6768 -10866.2307 -1396.3848 -537.4832 651.9120 492.6546 -8.2906 -72.0701 63.3306 -48.8873 -1807.8812 -1911.1005 -337.8270 -28.5635 -200.5694 46.1404 0 -862.1904221 6.356E-9 3.72E-5 -4.5158755,2.0355499,2.4803256,4.66077,-0.4514155,1.1964243 C01 [X(C12H27N3O3)] 0.3419562 -0.4978565 -1.6635989 @ 0.000096748 0.000050529 0.000053863 -0.000032766 -0.000049499 0.000087003 -0.000043757 0.000045782 0.000081537 -0.000038182 -0.000032638 -0.000034703 0.000002679 0.000085545 -0.000099592 -0.000016414 0.000008651 0.000023917 -0.000039309 -0.000003723 0.000075205 0.000056407 0.000009852 0.000033697 0.000086554 0.000053971 0.000100096 -0.000035053 -0.000048716 -0.000016015 0.000067872 0.000076079 -0.000020563 0.000025081 -0.000032772 0.000031856 -0.000104410 -0.000135624 0.000057618 -0.000017691 0.000035752 0.000001776 0.000048058 -0.000039451 0.000023450 -0.000061399 0.000018604 0.000016600 0.000013479 -0.000003641 0.000005583 -0.000013809 -0.000003735 0.000012089 -0.000007553 -0.000007781 -0.000024450 0.000001375 -0.000000548 -0.000024586 -0.000004008 0.000012182 0.000003640 -0.000002575 0.000007263 0.000016855 0.000025222 -0.000022274 -0.000029282 -0.000007537 -0.000015179 -0.000019238 0.000001207 0.000006070 0.000023843 0.000000995 0.000014554 0.000018457 -0.000025980 -0.000010640 -0.000007269 -0.000017373 -0.000018559 0.000000319 0.000009355 0.000011312 -0.000001413 -0.000013076 -0.000006260 -0.000035276 0.000040156 -0.000014799 -0.000029667 0.000035212 0.000030982 -0.000017547 -0.000014204 0.000006914 -0.000045620 -0.000008071 -0.000030191 0.000016978 0.000016037 0.000004951 -0.000023076 -0.000022549 0.000028630 0.000004770 -0.000038676 -0.000001435 -0.000015076 0.000013225 -0.000012497 -0.000033094 -0.000004096 -0.000013347 -0.000003164 0.000012541 0.000024278 -0.000015337 -0.000003283 0.000004295 -0.000008623 0.000011261 -0.000017727 -0.000011445 -0.000009442 -0.000005921 -0.000054506 0.000012535 -0.000003375 -0.000059105 0.000005214 -0.000005868 -0.000060505 234.1466999999999 AuxInfo=1/0/N:7,8,11,9,10,12,13,14,15,16,17,18,4,5,6,1,2,3/E:(1,2)(4,5)(8,9)(11,12)(17,18)/rA:45OOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s6;s6;s1s13;s2s14;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000236446 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H27N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:7,8,11,9,10,12,13,14,15,16,17,18,4,5,6,1,2,3/E:(1,2)(4,5)(8,9)(11,12)(17,18)/rA:45OOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s6;s6;s1s13;s2s14;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7372.inp" -scrdir="/scratch/" chk=000236446-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 000236446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000069 0.073987 0.025697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.483051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.0286217539 234 540 234 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:7,8,11,9,10,12,13,14,15,16,17,18,4,5,6,1,2,3/E:(1,2)(4,5)(8,9)(11,12)(17,18)/rA:45OOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s6;s6;s1s13;s2s14;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.108560 0.000000 13.026310 6.461764 0.000000 6.657902 6.455981 6.611580 0.000000 3.807086 8.827936 9.411070 2.906721 0.000000 10.294329 3.739758 3.740141 3.819880 6.669729 0.000000 5.858828 6.532758 7.598796 1.484629 2.482590 4.470080 0.000000 6.230847 7.399639 7.515495 1.484129 2.480669 4.953212 2.430185 0.000000 4.459723 8.044606 8.705363 2.483477 1.484810 5.870662 1.537029 2.877422 0.000000 4.941974 8.764776 8.627246 2.480606 1.484439 6.244159 2.876684 1.537635 2.433595 0.000000 8.061177 5.174622 5.571477 1.483120 4.317302 2.506747 2.475785 2.474855 3.825098 3.822716 0.000000 8.927874 4.830363 4.465227 2.511590 5.326741 1.482616 3.200354 3.798691 4.492212 4.933462 1.545375 0.000000 2.495773 10.255395 10.658543 4.315714 1.481330 8.071651 3.821972 3.823162 2.473096 2.476812 5.762762 6.682702 0.000000 10.582124 2.407213 4.826688 4.496941 7.126798 1.481750 4.753454 5.653471 6.240764 6.950514 3.221334 2.490825 8.543183 0.000000 11.391541 4.463148 2.407923 4.942439 7.796747 1.481893 5.668740 6.074594 6.946879 7.278283 3.761856 2.488293 9.133611 2.488229 0.000000 1.472553 10.662750 11.798434 5.318014 2.507649 8.925622 4.477128 4.932990 3.181543 3.801040 6.676196 7.599500 1.543634 9.173648 10.080489 0.000000 11.651162 1.473965 5.193496 5.528555 8.143286 2.489690 5.897471 6.448865 7.427970 7.873193 4.123827 3.731561 9.603091 1.534810 3.236335 10.204849 0.000000 11.879904 5.515188 1.473839 5.324162 8.183205 2.489338 6.357490 6.190664 7.546682 7.401839 4.184973 3.234039 9.495473 3.729582 1.535001 10.599787 4.130315 0.000000 6.500719 6.103413 7.219560 2.123937 3.431400 4.076591 1.104982 3.389804 2.166778 3.868940 2.686116 2.858120 4.629619 4.241307 5.180240 5.184721 5.549356 6.077001 0.000000 5.926358 6.213942 8.186029 2.157989 2.761371 4.780275 1.120025 2.727500 2.173446 3.306901 2.796261 3.744791 4.102445 4.792398 6.127030 4.472369 5.745494 6.865785 1.799391 0.000000 6.304595 7.172403 8.113871 2.165144 2.755070 5.266907 2.734495 1.119815 3.305866 2.171385 2.806470 4.301180 4.096993 5.737629 6.532344 4.943590 6.348119 6.713395 3.749012 2.552969 0.000000 7.082645 7.624124 7.054618 2.116143 3.432771 4.942094 3.385707 1.106057 3.870085 2.170974 2.674763 3.919479 4.636540 5.844570 5.914557 5.865426 6.520291 5.758066 4.219740 3.738464 1.802239 0.000000 4.067734 8.312807 9.502276 3.431882 2.123842 6.510614 2.166707 3.867700 1.104920 3.392047 4.632392 5.204801 2.683263 6.674345 7.614428 2.832503 7.875511 8.362290 2.501283 2.463759 4.102704 4.909299 0.000000 4.771405 8.490971 8.397861 2.763666 2.157981 5.941149 2.174108 3.311677 1.119575 2.734992 4.107130 4.485084 2.793428 6.483106 6.822705 3.721811 7.780178 7.367420 2.465063 3.095270 4.015432 4.112039 1.798957 0.000000 5.259448 9.201933 8.301522 2.753451 2.164380 6.319179 3.306249 2.170566 2.739401 1.119397 4.095381 4.939725 2.808424 7.194003 7.166691 4.300298 8.218323 7.199765 4.106441 4.012345 3.090689 2.461474 3.754374 2.563727 0.000000 4.930655 9.498268 9.386634 3.432939 2.117172 7.095172 3.868570 2.171288 3.388716 1.106290 4.635228 5.863766 2.679470 7.803216 8.141668 3.930901 8.599900 8.143212 4.909580 4.105233 2.462248 2.515047 4.221063 3.746123 1.802710 0.000000 8.229456 4.452052 6.162799 2.164750 4.606933 2.701391 2.653617 2.950222 4.135539 4.332550 1.119590 2.193520 6.084600 2.893368 4.145152 6.785352 3.593966 4.741695 2.853110 2.518224 2.855633 3.313811 4.761456 4.652218 4.828865 5.061632 0.000000 8.615151 5.527909 5.288870 2.115149 4.810068 2.770780 3.393873 2.544256 4.589776 3.999679 1.105551 2.157501 6.226120 3.706857 3.844423 7.258811 4.312756 3.861974 3.745669 3.669101 2.869124 2.282422 5.494186 4.827743 4.228607 4.632510 1.782898 0.000000 8.547358 4.966397 5.125359 2.713678 5.187277 2.159879 2.876906 4.171288 4.097765 5.088554 2.196130 1.116622 6.465951 2.668459 3.035527 7.249514 4.130038 4.066210 2.184776 3.486638 4.669971 4.532482 4.636101 4.046726 5.087141 6.111626 2.629619 3.086721 0.000000 9.080943 5.771369 3.976069 2.774639 5.501233 2.118126 3.689590 3.942526 4.729468 4.924363 2.157352 1.104543 6.758519 3.403131 2.525139 7.836716 4.574073 2.888579 3.416011 4.436719 4.667660 3.864405 5.552402 4.486703 4.692414 5.846129 3.085639 2.426376 1.776648 0.000000 2.684847 10.681996 10.604449 4.620820 2.173508 8.258215 4.149760 4.345406 2.668571 2.962703 6.100518 6.808282 1.118038 8.814778 9.188757 2.176735 9.988249 9.548710 4.777806 4.663266 4.840703 5.074858 2.867328 2.534262 2.870175 3.323372 6.562464 6.595332 6.514015 6.750395 0.000000 2.762852 10.876467 11.059529 4.803017 2.106321 8.621312 4.581395 3.991318 3.390536 2.538193 6.218733 7.258070 1.109200 9.180307 9.672811 2.167613 10.151368 9.882851 5.488788 4.813129 4.217875 4.625906 3.742225 3.672267 2.869804 2.275826 6.571016 6.508065 7.184980 7.268294 1.788516 0.000000 9.706903 2.640805 5.768714 3.972863 6.365826 2.121006 3.976900 5.114916 5.479705 6.354957 2.868754 2.520249 7.773511 1.104698 3.394724 8.284234 2.151677 4.580107 3.498491 3.860003 5.085742 5.489489 5.819368 5.860442 6.718559 7.205148 2.286907 3.575169 2.474781 3.594743 8.113259 8.447968 0.000000 11.064041 2.575852 4.934614 5.227651 7.762952 2.168602 5.310830 6.505464 6.720447 7.698999 4.093305 3.085983 9.120269 1.114332 2.650754 9.694610 2.166052 4.106733 4.601076 5.419757 6.657568 6.751074 7.049523 6.870984 7.869354 8.618764 3.848226 4.672576 2.948511 3.878410 9.301316 9.840124 1.781600 0.000000 12.283081 3.975523 2.638106 5.868534 8.714722 2.121400 6.484550 7.004572 7.826642 8.259761 4.604820 3.395789 10.076334 2.517335 1.104985 10.946137 2.908017 2.152184 5.933104 6.830600 7.360013 6.873110 8.417871 7.760936 8.209395 9.115484 4.783223 4.702778 3.813026 3.597070 10.163485 10.643829 3.586422 2.424610 0.000000 11.231356 5.179939 2.581430 5.070054 7.788301 2.169088 5.673136 6.320164 6.809545 7.353180 4.134780 2.652297 9.034548 3.082392 1.114391 9.987829 4.110550 2.167474 5.050702 6.278433 6.905514 6.233223 7.434447 6.532960 7.116636 8.291786 4.650076 4.379984 2.881111 2.458335 8.960444 9.638148 3.853169 2.950405 1.780805 0.000000 2.042098 10.247897 11.634124 5.287031 2.802150 8.658376 4.202150 5.202518 2.935511 4.250425 6.584105 7.354393 2.198059 8.791700 9.803212 1.102075 9.889651 10.467213 4.715406 4.195690 5.236811 6.215961 2.236831 3.478298 4.704091 4.617905 6.639672 7.307840 6.858136 7.659795 2.548363 3.096590 7.873560 9.208786 10.618598 9.649097 0.000000 2.147994 10.468455 12.042828 5.444946 2.746444 9.008681 4.637665 4.902785 3.609116 3.950448 6.694883 7.773549 2.180271 9.168949 10.258161 1.109092 10.066267 10.767050 5.445503 4.379852 4.666380 5.841849 3.301424 4.373308 4.682230 3.911189 6.656279 7.225509 7.502989 8.114777 3.096042 2.503046 8.232583 9.764900 11.081868 10.280386 1.793975 0.000000 11.326797 2.146485 5.533995 5.211372 7.762109 2.754357 5.707975 5.911253 7.235305 7.397334 3.791025 3.804993 9.240684 2.171337 3.715079 9.865585 1.109621 4.308041 5.569504 5.459545 5.693604 5.918689 7.748968 7.676952 7.827853 8.016660 3.163097 3.797375 4.383333 4.643964 9.718334 9.693010 2.466198 3.083916 3.609678 4.680130 9.654973 9.640326 0.000000 12.537648 2.139717 4.530361 6.205999 8.950671 2.732788 6.723025 7.123672 8.232856 8.562517 4.756632 4.169172 10.409148 2.183491 2.959292 11.104385 1.111417 3.669492 6.348034 6.683681 7.117153 7.057327 8.745462 8.483066 8.809417 9.285823 4.417918 4.786311 4.667621 4.814629 10.737983 10.927710 3.081134 2.553038 2.360209 3.909454 10.810457 11.007835 1.802904 0.000000 12.276091 5.217041 2.146415 5.632973 8.506028 2.749727 6.718648 6.338699 7.991314 7.670465 4.355940 3.706885 9.872982 3.800876 2.171235 10.950523 3.791938 1.109682 6.546098 7.079134 6.711397 5.839287 8.817007 7.942358 7.590358 8.316698 4.740663 3.858837 4.647754 3.572685 10.038706 10.197268 4.659881 4.345602 2.469322 3.085063 10.869144 11.010952 3.789387 3.235877 0.000000 11.125316 6.171846 2.139818 4.678905 7.443134 2.735299 5.845763 5.439312 6.905077 6.558734 3.737923 2.958103 8.700211 4.170513 2.183561 9.891866 4.751982 1.111225 5.686212 6.452990 6.077256 4.923657 7.800773 6.662187 6.271714 7.272357 4.502764 3.313630 3.867412 2.327678 8.720420 9.026676 4.824761 4.664154 3.081579 2.552308 9.834033 10.097238 4.767182 4.487677 1.802257 0.000000 0.990516 12.614691 13.367664 6.983871 4.081337 10.723722 6.352595 6.358817 4.989437 5.000713 8.394919 9.358116 2.711799 11.083100 11.823735 2.023911 12.094652 12.203736 7.098190 6.407712 6.405910 7.115086 4.765920 5.299834 5.323098 4.775158 8.590212 8.839004 9.079619 9.466312 2.997636 2.562237 10.229071 11.635392 12.744246 11.711429 2.875331 2.410062 11.695365 12.963972 12.555853 11.400662 0.000000 12.863804 0.989400 6.929643 7.213698 9.570574 4.493123 7.353441 8.046442 8.873475 9.457533 5.893036 5.652857 11.010972 3.283425 5.134273 11.406314 2.031422 6.024767 6.998619 6.968829 7.741628 8.210384 9.155254 9.361439 9.936001 10.124976 5.132223 6.121810 5.883681 6.563115 11.489939 11.583094 3.547704 3.500170 4.559712 5.938088 11.030303 11.145644 2.428765 2.414873 5.571554 6.734281 13.336712 0.000000 13.464021 7.227436 0.989409 7.080092 9.830325 4.492911 8.184870 7.837446 9.237811 8.925361 6.086530 5.133845 11.049319 5.649708 3.283926 12.261709 5.908803 2.031168 7.901694 8.786445 8.456033 7.252227 10.097796 8.908355 8.555268 9.606919 6.730343 5.649680 5.884247 4.548127 10.992979 11.365488 6.565724 5.851463 3.546733 3.504119 12.172977 12.499915 6.123292 5.212422 2.429904 2.413259 13.744843 7.627053 0.000000 C12H27N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:7,8,11,9,10,12,13,14,15,16,17,18,4,5,6,1,2,3/E:(1,2)(4,5)(8,9)(11,12)(17,18)/rA:45OOONNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s6s11;s5;s6;s6;s1s13;s2s14;s3s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7002544 0.1185056 0.1073236 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= 13203 NPrTT= 65439 LenC2= 10930 LenP2D= 34015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.65D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -861.859295140165 -861.932721351169 -0.073426211005 -862.174137673292 -0.241416322123 -862.184301203103 -0.010163529810 -862.190350378405 -0.006049175302 -862.190442581657 -0.000092203252 -862.190455423687 -0.000012842030 -862.190384914259 0.000070509428 -862.190385079570 -0.000000165311 -862.190385217204 -0.000000137634 -862.190385244993 -0.000000027789 -862.190385248015 -0.000000003022 -862.190385248073 -0.000000000058 -862.190385248114 -0.000000000041 -862.190385248 14 8.579847603846e+02 -4.760908781427e+03 1.666705014041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 939524096 MDV= 561336725 LenX= 561336725 LenY= 561281528 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503155. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.47D+02 1.67D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.19D+01 3.54D-01. 135 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.23D-02 1.61D-02. 135 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 8.03D-06 1.94D-04. 59 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.59D-10 1.99D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.92D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 602 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.850 -0.742 153.362 -1.328 -4.855 137.737 258.865 -0.822 242.549 -0.392 -7.881 234.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3592.300S 2017-12-16T05:11:15.000+01:00 -18.75725 -18.75658 -18.75645 -13.99015 -13.98814 -13.98705 -9.93927 -9.93845 -9.93753 -9.91947 -9.91812 -9.91683 -9.91667 -9.91561 -9.91557 -9.91555 -9.91519 -9.91412 -0.92203 -0.92170 -0.92112 -0.85743 -0.83576 -0.81853 -0.69361 -0.68839 -0.68296 -0.66821 -0.63187 -0.59671 -0.57939 -0.55382 -0.55305 -0.53678 -0.50804 -0.48990 -0.46361 -0.45528 -0.44808 -0.44479 -0.42774 -0.42713 -0.41638 -0.41300 -0.40378 -0.39832 -0.39466 -0.37825 -0.37727 -0.36930 -0.36269 -0.35691 -0.34484 -0.34061 -0.33659 -0.32311 -0.31598 -0.30947 -0.30631 -0.30553 -0.30031 -0.29045 -0.28545 -0.27661 -0.27267 -0.26757 -0.21682 -0.21641 -0.21562 -0.16709 -0.16500 -0.15860 0.02934 0.03546 0.03977 0.07252 0.07521 0.08063 0.08918 0.09791 0.09920 0.10500 0.10640 0.11042 0.11898 0.12592 0.12733 0.13410 0.13579 0.13858 0.14278 0.14645 0.14925 0.15400 0.15758 0.16187 0.16442 0.17082 0.17479 0.17814 0.18123 0.18442 0.18792 0.19765 0.20144 0.20288 0.20476 0.21072 0.21679 0.22072 0.22633 0.23436 0.23810 0.23901 0.24248 0.24890 0.25212 0.27630 0.28279 0.29268 0.29874 0.30288 0.31318 0.32118 0.32724 0.33331 0.34617 0.35105 0.35408 0.36082 0.36528 0.36683 0.37470 0.37888 0.39249 0.39651 0.40486 0.41767 0.42810 0.43676 0.44971 0.45480 0.45988 0.46678 0.47411 0.47985 0.49426 0.50607 0.51057 0.53891 0.55283 0.59730 0.61521 0.62960 0.64670 0.64805 0.67820 0.69214 0.72650 0.74445 0.75748 0.77409 0.77836 0.79639 0.80773 0.82969 0.84969 0.85276 0.86202 0.87429 0.88052 0.89073 0.90162 0.91180 0.92287 0.92788 0.93245 0.94382 0.94662 0.96567 0.97310 0.99035 0.99881 1.01012 1.02284 1.02986 1.04556 1.06244 1.06627 1.08110 1.08663 1.09616 1.10477 1.11026 1.11585 1.12591 1.14985 1.15822 1.17384 1.18343 1.19750 1.22102 1.23782 1.25519 1.28177 1.31392 1.34473 1.36685 1.42217 1.51113 1.52891 1.54161 1.59794 1.63919 1.64961 1.65436 22.47430 22.49172 22.51007 22.52835 22.56504 22.57884 22.60712 22.61669 22.63567 22.63834 22.66731 22.68064 31.53755 31.54371 31.54836 41.47354 41.47973 41.48100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438297 -0.456142 -0.455406 -0.079719 -0.086465 -0.124720 -0.366382 -0.369248 -0.370585 -0.375731 -0.342454 -0.402652 -0.332812 -0.358781 -0.364189 -0.334615 -0.325783 -0.320875 0.201962 0.189418 0.184197 0.204155 0.200336 0.191693 0.188034 0.202565 0.186914 0.213535 0.206011 0.223508 0.203362 0.189162 0.223788 0.220852 0.225202 0.219498 0.217368 0.202986 0.202490 0.192367 0.200091 0.192565 0.331750 0.345699 0.345346 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 O O O N N N C C C C C C C C C C C C -0.106547 -0.110443 -0.110060 -0.079719 -0.086465 -0.124720 0.024998 0.019104 0.021444 0.014868 0.057996 0.026867 0.059713 0.085859 0.080511 0.085739 0.069074 0.071780 0.00000 -3.71921243e-01 -6.43718715e-01 1.60623845e+00 2.03850133e+02 -7.42139633e-01 1.53362185e+02 -1.32764873e+00 -4.85513769e+00 1.37736914e+02 -5.4066 -1.5413 -0.0008 -0.0004 0.0004 5.7773 16.7181 26.9649 33.2783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4672 26.9494 32.5515 46.3401 49.6663 58.9278 68.8897 78.2578 89.6452 99.8568 115.8159 174.8183 189.6643 209.9414 233.9296 243.7113 247.2766 251.2158 253.3734 297.2524 299.9496 325.5477 334.6937 343.6298 351.8434 376.5556 403.7424 412.6864 466.0620 486.6632 524.7237 538.8641 624.6389 760.9669 779.9337 790.7999 807.3906 809.6476 815.7696 845.1596 855.9580 924.2860 964.5065 969.4009 973.7130 995.8257 1003.3141 1009.0075 1016.4473 1039.6900 1045.5107 1049.3529 1061.7591 1065.5438 1075.2165 1084.5681 1097.6848 1122.2530 1131.8396 1140.2479 1144.9533 1149.1140 1167.8339 1191.6651 1196.8111 1205.8193 1208.5402 1226.4122 1251.9000 1255.7409 1270.6560 1277.5744 1286.0455 1289.6154 1291.4350 1295.0597 1301.2970 1307.4870 1322.3159 1338.0875 1347.1256 1348.2990 1351.2843 1363.0373 1370.4378 1378.2915 1390.7520 1397.9855 1408.1643 1413.7434 1451.8413 1452.9336 1458.8526 1463.1836 1468.0085 1469.6926 1470.9441 1474.2144 1476.3494 1482.5401 1484.9880 1488.0231 2851.8632 2853.8613 2863.4653 2867.3816 2874.9293 2886.3350 2887.5542 2915.2076 2921.8634 2945.4373 2946.0323 2983.9149 3000.0901 3002.1164 3002.8954 3025.8569 3028.8711 3032.8172 3036.9812 3044.7291 3046.8822 3055.0346 3055.5924 3086.7757 3561.5563 3577.9699 3578.0249 5.3634 4.8206 2.8244 4.1194 4.5668 2.2188 4.2476 2.2956 2.4635 3.5910 2.9917 2.9565 3.0291 2.6952 3.1526 1.9107 1.1362 2.1499 1.1347 2.0745 1.8155 2.9047 2.4292 2.9944 2.6928 3.1624 2.4597 2.7360 3.7736 2.7319 3.5899 4.3177 1.9681 3.9489 1.4487 1.7861 1.2762 1.1697 1.1662 1.5513 3.7960 2.3010 4.0546 6.5660 7.2493 2.3590 2.4913 2.2918 2.8536 2.1345 2.1282 1.7808 1.9776 2.1284 2.1912 1.7780 2.0100 1.7362 2.3837 2.5735 2.7716 1.4315 1.5840 1.2406 1.1010 1.2669 1.2720 1.8504 1.6829 1.4847 1.3003 1.2375 1.2824 1.3788 1.1988 1.2205 1.2534 1.2670 1.3874 1.2725 1.3378 1.3549 1.3382 1.3270 1.4687 1.3074 1.3919 1.4227 1.4523 1.4741 1.0812 1.0793 1.0822 1.0849 1.0795 1.0837 1.0946 1.0842 1.0866 1.0883 1.0849 1.0838 1.0710 1.0702 1.0697 1.0704 1.0686 1.0675 1.0702 1.0690 1.0693 1.0560 1.0567 1.0678 1.0886 1.1036 1.1031 1.0910 1.0872 1.0861 1.0903 1.0881 1.0930 1.0944 1.0947 1.0990 1.0662 1.0666 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