Gaussian 09 GINC-KIMIK2068 CBGUSER 000178074 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 325.20930319999974 0 1 AuxInfo=1/0/N:24,9,10,16,15,19,14,22,18,8,13,11,21,20,12,17,23,25,1,7,5,6,2,3,4/E:(2,3)/CRV:6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:45FO1OO1NNNCCCC3C3CCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s7;s5s13;s5;s13s15;s5;s12s17;s11;s1s17;s19;s6s20;s2s6s21;s18;s3s4s21;s8;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s16;s19;s22;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-691.inp" -scrdir="/scratch/" chk=000178074.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178074 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 24 24 24 20 23 25 45 25 14 15 17 12 22 23 13 43 44 9 10 11 26 10 27 28 29 30 12 19 18 14 16 31 32 33 16 34 35 36 37 18 20 24 21 38 22 23 25 39 40 41 42 1.3507 1.2321 1.349 0.981 1.217 1.4609 1.4602 1.3585 1.4229 1.3854 1.403 1.4512 1.0189 1.019 1.4833 1.4834 1.4894 1.0845 1.5005 1.084 1.084 1.0839 1.0837 1.366 1.4591 1.5069 1.5308 1.5251 1.0978 1.0952 1.0958 1.5273 1.095 1.0952 1.0979 1.0942 1.3578 1.44 1.512 1.3337 1.0879 1.3309 1.4793 1.4661 1.0855 1.0917 1.0903 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 25 14 14 15 12 12 22 13 13 43 9 9 10 10 11 8 8 10 10 27 8 8 9 9 29 8 8 12 6 6 11 7 7 7 14 14 16 5 5 5 13 13 32 5 5 5 16 16 34 13 13 13 15 15 36 5 5 18 12 12 17 11 11 21 1 1 17 19 19 23 6 6 20 2 2 6 18 18 18 40 40 41 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 45 15 17 17 22 23 23 43 44 44 11 26 11 26 26 27 28 27 28 28 29 30 29 30 30 12 19 19 11 18 18 14 16 31 16 31 31 13 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 18 20 20 17 24 24 21 38 38 17 22 22 23 25 25 20 39 39 6 21 21 40 41 42 41 42 42 4 21 21 112.0912 111.368 124.3265 124.3054 117.5693 124.3692 117.9739 109.7551 109.7631 106.5851 117.5953 118.6539 117.5922 116.5539 115.009 120.9283 118.4884 115.9851 116.5845 114.1806 117.8394 120.8006 117.5794 116.8163 113.7489 128.6913 112.0299 119.2727 117.7502 117.5619 124.6807 112.9627 112.8925 109.4986 102.4749 109.475 109.3045 103.6087 110.6539 112.0339 110.8178 111.1229 108.5725 103.9827 111.0226 112.107 109.623 111.0605 108.9684 102.4425 110.9477 113.1246 109.6904 112.4538 108.1169 126.8221 115.6003 117.5615 120.8112 120.0568 118.9642 123.2268 116.8638 119.8778 118.6775 119.5969 121.6819 119.0826 117.655 123.2583 124.2216 116.901 118.8645 125.2281 118.7459 116.0254 112.8791 111.9901 110.6512 111.8078 102.7664 106.1465 125.9832 109.547 124.4698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 45 45 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 22 22 23 23 12 12 23 23 12 12 22 22 43 43 43 44 44 44 11 11 26 26 11 11 26 26 9 9 10 10 26 26 27 27 28 28 8 8 19 19 8 8 12 12 6 6 11 11 7 7 7 16 16 16 31 31 31 7 7 7 14 14 14 31 31 31 5 5 5 34 34 34 35 35 35 5 5 20 20 5 5 18 18 12 12 12 17 17 17 11 11 38 38 1 1 17 17 19 19 25 25 19 19 23 23 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 12 12 12 12 22 22 22 22 23 23 23 23 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 4 21 13 32 33 13 32 33 16 34 35 16 34 35 18 20 18 20 11 18 11 18 20 39 20 39 2 21 2 21 14 16 31 14 16 31 27 28 27 28 29 30 29 30 12 19 12 19 12 19 29 30 29 30 6 18 6 18 21 38 21 38 17 24 17 24 5 32 33 5 32 33 5 32 33 15 36 37 15 36 37 15 36 37 13 36 37 13 36 37 13 36 37 12 24 12 24 1 22 1 22 40 41 42 40 41 42 23 25 23 25 6 39 6 39 2 6 2 6 3 4 3 4 0.0191 180.0 13.3079 -105.5103 133.1738 -166.7133 74.4685 -46.8474 11.8556 -105.9492 131.9124 -168.1232 74.072 -48.0664 -59.9633 121.5403 120.0128 -58.4836 171.5487 -7.5211 -4.9688 175.9615 1.7878 -176.8933 178.5332 -0.1479 -179.5694 0.7282 3.9262 -175.7762 -63.7436 -179.4382 58.5425 179.4288 63.7342 -58.2851 3.9087 -146.371 149.9268 -0.3529 144.8586 -2.8195 2.2556 -145.4224 54.2848 -124.7927 123.8842 -55.1932 -92.9482 87.9744 -140.1235 0.5136 -1.2322 139.4048 -173.0189 5.9782 6.0007 -175.0021 175.9827 -6.0691 -3.1919 174.7563 8.7826 -166.4604 -170.2163 14.5408 -154.7217 -36.0165 84.7928 -32.9568 85.7484 -153.4423 82.979 -158.3158 -37.5065 161.904 44.9082 -76.796 40.0911 -76.9046 161.3912 -75.9677 167.0365 45.3324 -32.1255 85.7668 -153.8849 86.6426 -155.4651 -35.1168 -152.8877 -34.9954 85.3529 177.673 -7.0329 -3.8566 171.4376 -1.163 176.4216 -179.8054 -2.2208 32.5726 -94.675 147.1148 -142.7578 89.9945 -28.2157 -1.1668 179.5452 -179.0558 1.6562 -178.9958 -0.3389 3.4413 -177.9018 -177.4071 2.3156 1.8387 -178.4386 -149.9825 29.9988 30.7616 -149.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 270 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= 18145 NPrTT= 93250 LenC2= 15295 LenP2D= 47956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.00D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00417 0.00647 0.00674 0.00814 0.00996 0.01214 0.01323 0.01407 0.01424 0.01564 0.01642 0.01689 0.01754 0.01997 0.02108 0.02152 0.02170 0.02189 0.02244 0.02382 0.02419 0.02588 0.02663 0.02709 0.02919 0.03208 0.03273 0.03304 0.03450 0.03761 0.04107 0.04201 0.04648 0.04855 0.05117 0.05410 0.05815 0.06041 0.06127 0.06493 0.06688 0.06819 0.06882 0.07440 0.08203 0.08357 0.09372 0.10256 0.10610 0.10646 0.11125 0.12980 0.15336 0.15517 0.15810 0.15980 0.16000 0.16009 0.16079 0.16094 0.16177 0.16360 0.17362 0.19504 0.20595 0.21932 0.22883 0.23636 0.24213 0.24545 0.24693 0.24816 0.24938 0.24982 0.25078 0.25249 0.26649 0.27079 0.27387 0.27788 0.28427 0.28853 0.30058 0.30152 0.31201 0.32735 0.33241 0.33796 0.33908 0.34001 0.34016 0.34141 0.34166 0.34216 0.34306 0.34392 0.34625 0.34873 0.35063 0.35329 0.35418 0.35496 0.35506 0.35527 0.35544 0.35687 0.35889 0.35951 0.36819 0.38182 0.38690 0.40177 0.43464 0.44505 0.44743 0.45451 0.46902 0.50609 0.51336 0.53050 0.54874 0.55248 0.57346 0.58341 0.65813 0.76780 0.87189 0.96020 RFO step: Lambda=-1.76133311D-07. 1 2 0.00103847 0.00000099 0.00000061 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.66910 2.38460 2.64298 1.88325 2.39092 2.81814 2.83468 2.62172 2.68238 2.61619 2.87468 2.77768 1.93665 1.93606 2.91165 2.90702 2.85443 2.07326 2.90040 2.06855 2.06879 2.06705 2.06702 2.72174 2.65036 2.73149 2.92958 2.92400 2.11034 2.08992 2.08977 2.91385 2.08526 2.08618 2.08891 2.08550 2.70538 2.72812 2.87403 2.67783 2.07021 2.58622 2.71560 2.78868 2.06625 2.07821 2.08603 2.08628 1.86921 1.93088 2.15111 2.18351 2.10648 2.19637 1.98020 2.00133 1.99078 1.94945 2.10719 2.00209 2.08111 1.98549 2.03313 2.04757 2.06728 2.04643 2.06673 2.00159 2.05779 2.06005 2.06365 2.05205 1.99723 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0.00028 0.00028 0.00049 0.00037 0.00038 -0.00038 -0.00030 -0.00026 -0.00018 0.00008 0.00012 0.00003 0.00007 0.00021 0.00059 0.00012 0.00050 0.00060 0.00065 0.00068 0.00073 2.66905 2.38448 2.64303 1.88324 2.39085 2.81810 2.83478 2.62176 2.68227 2.61605 2.87508 2.77741 1.93654 1.93596 2.91168 2.90694 2.85439 2.07327 2.90044 2.06855 2.06879 2.06704 2.06703 2.72176 2.65038 2.73149 2.92960 2.92396 2.11036 2.08993 2.08973 2.91392 2.08519 2.08620 2.08894 2.08549 2.70538 2.72823 2.87402 2.67785 2.07020 2.58625 2.71560 2.78873 2.06623 2.07822 2.08601 2.08627 1.86928 1.93072 2.15117 2.18367 2.10642 2.19639 1.98023 2.00167 1.99116 1.94982 2.10726 2.00177 2.08128 1.98534 2.03326 2.04764 2.06732 2.04627 2.06684 2.00156 2.05792 2.06005 2.06381 2.05186 1.99716 2.15433 2.06154 2.06425 2.03633 2.05355 2.19309 1.94672 1.96014 1.98686 1.77092 1.89573 1.89012 1.81088 1.97900 1.91837 1.87423 1.98299 1.89874 1.80175 1.94069 1.93052 1.93595 1.97093 1.88434 1.79989 1.89295 1.97438 1.94562 1.95031 1.89922 2.13340 2.13474 2.01476 2.11362 2.09313 2.06452 2.19237 2.07039 2.02033 2.10043 2.03986 2.14289 2.10015 2.02697 2.15543 2.10920 2.00859 2.16468 2.02757 2.28869 1.96686 1.91603 2.00510 1.89972 1.87848 1.87357 1.88650 2.10439 2.01004 2.16872 0.00439 3.13783 0.25938 -1.76818 2.38568 -2.69055 1.56508 -0.56425 0.20025 -1.87647 2.31319 -3.13734 1.06912 -1.02441 -0.65503 2.51351 2.70628 -0.40836 3.02478 -0.13763 -0.13590 2.98487 -0.02494 -3.12751 3.13353 0.03096 -3.11721 0.03490 0.00648 -3.12460 -1.18179 3.12677 0.97092 2.82097 0.84635 -1.30951 0.01557 -2.50699 2.59242 0.06986 2.46295 -0.05582 -0.04367 -2.56244 1.08641 -1.96943 2.31264 -0.74321 -1.48078 1.74656 -2.52855 -0.01357 -0.00904 2.50593 -2.92410 0.24019 0.13163 -2.98727 3.02375 -0.10232 -0.03660 3.12051 0.25641 -2.71710 -2.90808 0.40160 -2.69836 -0.59829 1.50221 -0.60806 1.49200 -2.69068 1.38117 -2.80195 -0.70145 2.81794 0.75314 -1.35551 0.73720 -1.32761 2.84693 -1.25622 2.96216 0.85351 -0.58073 1.44690 -2.70678 1.49928 -2.75628 -0.62677 -2.66602 -0.63839 1.49112 2.96288 -0.34412 -0.20394 2.77225 0.00737 -3.13027 -3.10898 0.03657 0.45681 -1.66271 2.50286 -2.52138 1.64228 -0.47533 -0.07039 3.10821 3.05607 -0.04851 -3.05974 0.03921 0.07802 -3.10622 -3.06116 0.06791 0.04059 -3.11353 -3.10709 0.02601 0.07282 -3.07727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000021 0.005321 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.735332e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 24 24 24 20 23 25 45 25 14 15 17 12 22 23 13 43 44 9 10 11 26 10 27 28 29 30 12 19 18 14 16 31 32 33 16 34 35 36 37 18 20 24 21 38 22 23 25 39 40 41 42 1.4124 1.2619 1.3986 0.9966 1.2652 1.4913 1.5 1.3874 1.4195 1.3844 1.5212 1.4699 1.0248 1.0245 1.5408 1.5383 1.5105 1.0971 1.5348 1.0946 1.0948 1.0938 1.0938 1.4403 1.4025 1.4454 1.5503 1.5473 1.1167 1.1059 1.1059 1.5419 1.1035 1.104 1.1054 1.1036 1.4316 1.4437 1.5209 1.417 1.0955 1.3686 1.437 1.4757 1.0934 1.0997 1.1039 1.104 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A85 25 14 14 15 12 12 22 13 13 43 9 9 10 10 11 8 8 10 10 27 8 8 9 9 29 8 8 12 6 6 11 7 7 7 14 14 16 5 5 5 13 13 32 5 5 5 16 16 34 13 13 13 15 15 36 5 5 18 12 12 17 11 11 21 1 1 17 19 19 23 6 6 20 2 2 6 18 18 18 40 40 41 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 45 15 17 17 22 23 23 43 44 44 11 26 11 26 26 27 28 27 28 28 29 30 29 30 30 12 19 19 11 18 18 14 16 31 16 31 31 13 32 33 32 33 33 16 34 35 34 35 35 15 36 37 36 37 37 18 20 20 17 24 24 21 38 38 17 22 22 23 25 25 20 39 39 6 21 21 40 41 42 41 42 42 4 21 21 107.0977 110.6312 123.2494 125.1057 120.6924 125.8429 113.4569 114.6676 114.0634 111.695 120.7329 114.7116 119.2389 113.76 116.4895 117.317 118.4463 117.2517 118.4149 114.6824 117.9027 118.032 118.2386 117.574 114.4329 123.4325 118.1165 118.2757 116.6731 117.6568 125.658 111.5224 112.3049 113.8359 101.4778 108.6254 108.3 103.7603 113.3852 109.9142 107.3883 113.6133 108.7901 103.2233 111.1939 110.6123 110.9213 112.9332 107.9648 103.1238 108.4544 113.1253 111.4771 111.7449 108.8208 122.2397 122.3 115.4439 121.0983 119.9378 118.282 125.6107 118.6268 115.7569 120.3372 116.8839 122.7785 120.3275 116.139 123.4971 120.844 115.0754 124.0396 116.1755 131.1203 112.7005 109.7837 114.8837 108.8418 107.6222 107.3535 108.0914 120.5719 115.1695 124.2567 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 45 45 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 22 22 23 23 12 12 23 23 12 12 22 22 43 43 43 44 44 44 11 11 26 26 11 11 26 26 9 9 10 10 26 26 27 27 28 28 8 8 19 19 8 8 12 12 6 6 11 11 7 7 7 16 16 16 31 31 31 7 7 7 14 14 14 31 31 31 5 5 5 34 34 34 35 35 35 5 5 20 20 5 5 18 18 12 12 12 17 17 17 11 11 38 38 1 1 17 17 19 19 25 25 19 19 23 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 25 25 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 12 12 12 12 22 22 22 22 23 23 23 23 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 4 21 13 32 33 13 32 33 16 34 35 16 34 35 18 20 18 20 11 18 11 18 20 39 20 39 2 21 2 21 14 16 31 14 16 31 27 28 27 28 29 30 29 30 12 19 12 19 12 19 29 30 29 30 6 18 6 18 21 38 21 38 17 24 17 24 5 32 33 5 32 33 5 32 33 15 36 37 15 36 37 15 36 37 13 36 37 13 36 37 13 36 37 12 24 12 24 1 22 1 22 40 41 42 40 41 42 23 25 23 25 6 39 6 39 2 6 2 6 3 4 3 0.2531 179.783 14.7589 -101.4158 136.5851 -154.2397 89.5855 -32.4135 11.5679 -107.4141 132.634 -179.6814 61.3367 -58.6153 -37.528 144.0162 155.0815 -23.3742 173.3168 -7.8786 -7.7677 171.0369 -1.4346 -179.1974 179.5237 1.7609 -178.6066 2.0142 0.3768 -179.0024 -67.5657 179.2943 55.7712 161.8482 48.7081 -74.8149 0.8674 -143.6565 148.5202 3.9963 141.1264 -3.1835 -2.4763 -146.7862 62.2408 -112.8563 132.491 -42.6061 -84.8668 100.0362 -144.8887 -0.7803 -0.5241 143.5843 -167.5815 13.7217 7.5083 -171.1886 173.2724 -5.8314 -2.0822 178.8141 14.6898 -155.6848 -166.6249 23.0005 -154.5328 -34.2083 86.1411 -34.7719 85.5526 -154.098 79.2158 -160.4597 -40.1103 161.4326 43.1298 -77.6892 42.2285 -76.0744 163.1066 -72.002 169.6951 48.8762 -33.3199 82.8492 -155.1338 85.8508 -157.9801 -35.9632 -152.7977 -36.6286 85.3883 169.7542 -19.7162 -11.6913 158.8384 0.4329 -179.3435 -178.1207 2.1029 26.1504 -95.2823 143.3871 -144.4927 94.0746 -27.256 -4.0115 178.1044 175.1151 -2.769 -175.315 2.2395 4.4687 -177.9768 -175.4036 3.8569 2.3185 -178.421 -178.0571 1.4532 4.133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.20930319999974 AuxInfo=1/0/N:24,9,10,16,15,19,14,22,18,8,13,11,21,20,12,17,23,25,1,7,5,6,2,3,4/E:(2,3)/CRV:6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:45FO1OO1NNNCCCC3C3CCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s7;s5s13;s5;s13s15;s5;s12s17;s11;s1s17;s19;s6s20;s2s6s21;s18;s3s4s21;s8;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s16;s19;s22;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.893083 0.000000 7.334669 2.571684 0.000000 8.313368 4.011072 2.286947 0.000000 2.675605 6.316495 8.352167 8.811449 0.000000 3.618606 2.341030 4.166075 4.794317 4.218048 0.000000 5.710884 9.836185 11.865754 12.041338 3.631759 7.711901 0.000000 6.571296 5.552685 5.899098 5.031273 5.473710 3.821305 7.975540 0.000000 6.696809 6.403314 7.043288 6.051904 5.304725 4.513875 7.259079 1.483310 0.000000 7.566071 6.228673 6.344181 4.979829 6.533181 4.772204 8.733983 1.483370 1.500528 0.000000 5.503246 4.084496 4.709224 4.281081 4.960298 2.387608 7.969421 1.489386 2.542676 2.542686 0.000000 4.147354 3.642105 4.974317 5.083868 3.786228 1.422936 7.056737 2.574439 3.226726 3.689307 1.365975 0.000000 4.275344 8.538003 10.654532 11.006491 2.351562 6.493624 1.451222 7.298762 6.769390 8.174513 7.057301 6.000819 0.000000 3.772424 7.399897 9.393862 9.584258 1.460894 5.243889 2.486499 5.819258 5.275345 6.660883 5.600271 4.613426 1.530776 0.000000 2.877957 7.015349 9.099062 9.821131 1.460241 5.117067 3.694891 6.661667 6.630316 7.833120 6.091371 4.872389 2.379536 2.412685 0.000000 4.190631 8.465849 10.522223 11.091886 2.354281 6.469613 2.480698 7.479311 7.220970 8.565020 7.151142 6.039198 1.525091 2.382807 1.527278 0.000000 2.401027 5.031961 7.008781 7.467232 1.358458 2.868328 4.894113 4.495806 4.550537 5.590048 3.752476 2.491995 3.662535 2.493560 2.492735 3.666613 0.000000 3.617309 4.845221 6.420049 6.579268 2.428945 2.505919 5.601628 3.157848 3.352113 4.331514 2.545373 1.506864 4.580557 3.209396 3.594308 4.615863 1.357752 0.000000 6.298150 3.526977 3.470806 2.836190 6.220014 2.745203 9.363859 2.444892 3.606336 2.991076 1.459098 2.438024 8.390657 6.949482 7.284081 8.452443 4.926868 3.862999 0.000000 1.350709 4.103529 6.381962 7.173063 2.368473 2.400907 5.851526 5.242373 5.464189 6.269633 4.155711 2.797284 4.485698 3.556188 3.060136 4.440240 1.440041 2.393025 4.998040 0.000000 6.022462 2.336498 2.300662 2.377025 6.507701 2.444950 9.867443 3.711925 4.777262 4.240605 2.457702 2.859541 8.759577 7.393871 7.461584 8.767338 5.153697 4.362829 1.333685 4.843575 0.000000 2.317632 2.773039 5.089975 6.009811 3.603373 1.385355 7.122564 4.960811 5.430754 5.927729 3.632772 2.401801 5.787730 4.745823 4.311579 5.731140 2.420365 2.768549 4.127445 1.330899 3.715884 0.000000 4.700881 1.232054 2.808888 3.669898 5.612694 1.402968 9.102442 4.325955 5.207769 5.065729 2.853263 2.499403 7.878933 6.628806 6.455484 7.844719 4.268141 3.833089 2.425878 3.642443 1.479272 2.389749 0.000000 4.870272 6.194645 7.454495 7.336572 2.917340 3.880055 5.281251 2.950789 2.920513 4.133889 3.062436 2.615119 4.581223 3.253121 3.980071 4.601290 2.473405 1.511951 4.503877 3.783702 5.319655 4.270008 5.094148 0.000000 7.290170 2.879785 1.349048 1.216962 7.957571 3.819192 11.327984 4.820957 5.916937 5.094331 3.776669 4.322780 10.213096 8.851298 8.874112 10.208664 6.600729 5.826377 2.396552 6.190092 1.466146 4.976245 2.591653 6.732424 0.000000 7.105595 6.133329 6.272291 5.477389 5.833571 4.425276 8.259584 1.084484 2.217892 2.194264 2.181760 3.171801 7.635278 6.231093 6.879733 7.649942 4.946125 3.592522 2.987838 5.784821 4.249807 5.552030 4.917219 3.078537 5.269578 0.000000 6.087914 6.150304 7.111558 6.240187 4.828554 4.238915 6.739370 2.242336 1.083997 2.202715 2.759124 3.091306 6.208766 4.696536 6.240218 6.826797 4.101859 3.108164 3.849733 4.936708 4.825623 4.979493 5.025364 2.989354 6.030923 3.139739 0.000000 7.306715 7.411215 8.031634 7.014454 5.567176 5.424106 7.053024 2.215660 1.084001 2.209634 3.461475 4.063445 6.761287 5.350536 6.833407 7.221281 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3.141154 2.223612 4.846926 4.481153 5.851403 5.011841 5.799321 1.103880 7.220581 2.804168 3.088997 2.608733 4.587183 4.866890 4.923036 2.414603 2.612284 5.437495 5.104828 4.956808 6.094021 5.397285 6.103082 1.778490 0.000000 4.906821 6.716667 8.396046 8.126880 2.602803 4.444211 4.696713 4.061495 4.418568 5.462815 4.096009 3.393428 4.072828 2.722004 3.734157 4.178631 2.621244 2.148584 5.397786 3.931839 6.134098 4.641967 5.817416 1.104012 7.535551 3.783975 4.620442 4.356663 6.017630 6.206326 4.854069 2.197489 3.146250 4.648086 3.803098 3.919872 5.272061 6.112826 5.691358 1.775540 1.787257 0.000000 6.686159 10.112802 12.156371 11.936378 4.197431 7.918753 1.024830 7.403261 6.583372 8.111198 7.794074 7.061743 2.113815 2.829292 4.508765 3.428901 5.336057 5.772443 9.151278 6.485890 9.890204 7.659856 9.394368 5.364761 11.333399 7.491785 6.268113 6.071280 8.630429 8.745501 2.521478 2.864743 2.987642 4.983055 5.400109 3.611027 3.880486 9.819652 8.583815 6.353982 4.772055 5.054602 0.000000 6.659296 10.635409 12.885988 12.889123 4.396735 8.534045 1.024520 8.547355 7.926999 9.435358 8.755309 7.832539 2.106720 3.398928 4.141987 2.698529 5.735434 6.451234 10.102396 6.747476 10.707257 8.050395 10.045721 6.114613 12.178428 8.573716 7.612592 7.488858 9.997798 10.068123 2.624602 3.458759 3.986156 4.610489 4.893262 2.768539 2.777785 10.866421 8.893708 7.111312 5.772360 5.540171 1.695932 0.000000 8.461666 3.748078 0.996573 2.339125 9.593712 5.348439 12.964332 6.874331 7.894998 7.077397 5.705738 6.128703 11.788052 10.479154 10.533559 11.907644 8.206393 7.536883 4.393397 7.538447 3.257947 6.195158 3.851987 8.507115 1.941344 7.449257 7.820210 8.942900 7.708254 6.406739 11.756867 10.810849 10.095040 10.488071 10.455732 12.265254 12.698895 4.434714 5.876095 8.098964 9.098964 9.284959 13.079672 13.845126 0.000000 0.4084877 0.1223123 0.0973425 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 18145 NPrTT= 93250 LenC2= 15241 LenP2D= 47574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.98D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.57484516579 -1185.62335442550 -0.048509259708 -1185.43370717004 0.189647255466 -1184.71661417872 0.717092991312 -1184.71667332568 -0.000059146952 -1184.45946278518 0.257210540493 -1182.48087488121 1.978587903974 -1182.74930464298 -0.268429761768 -1185.78569726527 -3.036392622291 -1183.96221931568 1.823477949594 -1185.99488240176 -2.032663086089 -1186.07006566309 -0.075183261325 -1186.09889969765 -0.028834034564 -1186.10394447985 -0.005044782199 -1186.10431940648 -0.000374926623 -1186.10433001968 -0.000010613204 -1186.10433231887 -0.000002299195 -1186.10433288276 -0.000000563886 -1186.10433290837 -0.000000025606 -1186.10433291637 -0.000000008005 -1186.10433291767 -0.000000001298 -1186.10433291809 -0.000000000417 -1186.10433291811 -0.000000000027 -1186.10433291813 -0.000000000018 -1186.10433292 24 1.182526986196e+03 -7.246728545022e+03 2.640758086057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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. 2.80160949e+00 -1.00935280e+00 -2.62315478e-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 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023453278 0.029148739 0.011301979 0.014084202 0.057878756 0.015788296 -0.011376543 0.027165660 -0.015109435 -0.045870374 -0.038845538 0.014053766 0.028516417 -0.014765361 -0.001036805 0.033419603 -0.012221084 -0.001077312 0.007339643 -0.012135465 0.001512181 0.009512231 0.030447565 -0.018165679 0.021358342 -0.025585698 0.014958338 -0.024240092 -0.022661682 0.017501230 -0.057167757 -0.016159553 -0.008497172 0.044618545 0.004380427 0.003087332 -0.000258670 0.000134646 -0.003690230 -0.002441702 -0.007075234 0.000912326 0.004500619 0.014415082 -0.003983817 0.000881555 0.001247984 -0.005328271 -0.001396063 0.034673905 0.009417311 -0.045951998 -0.026227740 -0.008192808 0.040011517 -0.047880527 -0.009814898 -0.006779046 -0.029244155 -0.015002629 0.014900274 0.032593247 0.004151555 -0.028237922 0.031838344 0.006354546 -0.052952948 -0.035008668 -0.009802067 0.007448601 0.007481645 -0.009034449 0.044627401 0.022744338 -0.002219320 0.001847666 -0.005305108 -0.007420360 0.004047407 0.007082714 0.001416382 0.006068589 -0.004655289 -0.001299072 -0.003707416 -0.006013583 -0.001708262 -0.005927668 0.004923238 0.002347146 -0.005653422 0.013057483 0.005026865 0.005444931 -0.011300300 0.000049553 -0.005006378 -0.000217870 0.006834897 -0.000786298 0.009806882 -0.000466894 -0.004724742 0.001705917 -0.005740410 0.002301162 -0.006513505 0.000432340 0.004360649 0.004737726 -0.001258917 -0.003193467 -0.004366135 0.002737073 -0.008570965 0.003558849 0.000791009 -0.008075860 -0.004766128 0.003681264 -0.001055791 -0.008349465 0.002114759 0.007972475 0.007412089 0.001233828 -0.001088653 -0.009824136 0.008382516 0.010562404 0.000710171 -0.006303699 -0.012813731 0.001976820 0.001066016 0.057878756 0.018052755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.16514894749 -1186.16517890338 -0.000029955896 -1186.16517840885 0.000000494535 -1186.16517910519 -0.000000696336 -1186.16517919629 -0.000000091107 -1186.16517920755 -0.000000011259 -1186.16517920905 -0.000000001504 -1186.16517920924 -0.000000000186 -1186.16517920920 0.000000000045 -1186.16517920926 -0.000000000067 -1186.16517921 10 1.180553118401e+03 -7.174912596261e+03 2.605990938609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.295285 -18.782999 -18.735397 -18.733206 -14.081809 -14.050183 -13.997003 -10.013448 -10.009210 -10.002238 -9.986086 -9.978411 -9.961722 -9.957903 -9.950552 -9.949618 -9.943509 -9.920784 -9.919235 -9.917809 -9.914243 -9.913645 -9.908323 -9.906476 -9.903109 -1.123753 -0.989859 -0.956407 -0.906424 -0.903715 -0.895279 -0.828169 -0.795547 -0.776384 -0.760263 -0.727530 -0.711800 -0.687980 -0.679022 -0.651909 -0.621365 -0.593848 -0.577295 -0.564506 -0.559660 -0.546313 -0.540984 -0.522850 -0.503828 -0.501243 -0.490765 -0.479304 -0.462282 -0.455906 -0.453365 -0.438936 -0.433383 -0.428739 -0.414461 -0.406948 -0.398552 -0.397609 -0.395455 -0.390038 -0.388344 -0.386926 -0.383697 -0.371824 -0.368330 -0.361535 -0.349414 -0.348645 -0.337263 -0.332411 -0.325906 -0.324454 -0.320680 -0.317783 -0.316795 -0.311737 -0.295083 -0.285410 -0.262152 -0.258105 -0.249044 -0.234386 -0.211453 -0.208254 -0.205906 -0.202156 -0.173397 -0.089904 -0.079020 -0.031162 -0.010553 0.013997 0.030818 0.047019 0.051549 0.061944 0.065711 0.071782 0.082478 0.084844 0.090700 0.093636 0.095490 0.100462 0.105117 0.110075 0.121142 0.126267 0.127326 0.132057 0.133873 0.139062 0.144903 0.149148 0.156278 0.159076 0.161788 0.171068 0.178779 0.182421 0.185408 0.187434 0.191112 0.197132 0.204389 0.212584 0.214062 0.226025 0.230099 0.231650 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 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 1.13098 0.86132 1.02526 0.92224 1.31695 1.20532 1.39434 0.44256 0.39593 0.50067 1.13252 0.85916 0.97406 0.86563 1.28242 1.03994 1.05573 0.42703 0.21767 0.38667 1.13240 0.85930 0.95886 0.89323 1.05212 1.11728 1.26633 0.25898 0.34385 0.51295 1.13252 0.85919 0.97139 0.86264 1.19056 1.14312 1.04397 0.35491 0.33686 0.39571 1.15914 0.83111 0.80982 0.73020 0.93843 0.96527 1.17237 0.07697 0.13723 0.38770 1.15933 0.83085 0.83577 0.75559 0.99174 0.97878 1.07662 0.18187 0.07605 0.40796 1.15928 0.83118 0.82859 0.78651 0.93677 0.97815 1.16804 0.19292 0.24854 0.48289 1.17421 0.81419 0.72523 0.57513 0.91410 0.86925 0.87148 0.11522 0.11440 0.08789 1.17424 0.81437 0.73216 0.60068 0.85934 0.92796 0.88469 0.12142 0.21637 0.17351 1.17423 0.81433 0.72987 0.63149 0.86078 0.92199 0.89211 0.10650 0.21676 0.18418 1.17424 0.81396 0.74106 0.41181 0.90575 0.88259 0.84084 -0.19626 -0.15987 0.23204 1.17441 0.81370 0.75787 0.44755 0.92933 0.82789 0.79938 -0.04129 -0.02389 0.20436 1.17438 0.81413 0.72812 0.57904 0.82953 0.83420 0.91634 0.03224 0.05089 0.18000 1.17436 0.81414 0.73671 0.63740 0.87139 0.83359 0.92140 0.06246 0.10509 0.19069 1.17433 0.81422 0.73435 0.63569 0.80285 0.86711 0.95896 0.05128 0.09333 0.24140 1.17427 0.81418 0.72363 0.64495 0.88565 0.88717 0.89803 0.15162 0.15374 0.15205 1.17434 0.81396 0.75834 0.33744 0.85689 0.92096 0.81070 -0.04087 -0.03226 0.20185 1.17430 0.81384 0.74068 0.45486 0.88156 0.89485 0.82001 -0.06282 -0.04128 0.16736 1.17441 0.81378 0.75327 0.62690 0.94972 0.94356 0.70875 0.09139 0.13774 0.21831 1.17439 0.81382 0.76474 0.35821 0.87702 0.76587 0.88161 -0.03826 0.01335 0.20354 1.17420 0.81397 0.73844 0.46296 0.87894 0.90544 0.87139 -0.04192 -0.11814 0.27882 1.17427 0.81397 0.75440 0.54243 0.90411 0.92664 0.79566 0.02278 0.15696 0.20909 1.17454 0.81374 0.78407 0.28534 0.80736 0.89474 0.77955 0.09536 0.03462 0.17477 1.17418 0.81421 0.72139 0.77070 0.93779 0.89205 0.90346 0.21765 0.16764 0.20735 1.17461 0.81384 0.80094 0.25022 0.91900 0.79113 0.73705 0.15312 0.08025 0.18151 0.51796 0.24109 0.51233 0.25371 0.51452 0.25200 0.51399 0.24736 0.51239 0.24336 0.51627 0.25092 0.51277 0.24852 0.51524 0.25437 0.51321 0.24060 0.51494 0.24587 0.51060 0.25276 0.51322 0.25617 0.50846 0.19913 0.49321 0.18177 0.51207 0.25221 0.51042 0.24591 0.51001 0.25112 0.50196 0.22492 0.50081 0.21524 0.47579 0.15269 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 F O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.195573 -0.240832 -0.395303 -0.290874 -0.208250 -0.294565 -0.612860 -0.261101 -0.504742 -0.532236 0.353850 0.110689 -0.138852 -0.347243 -0.373526 -0.485290 0.198655 0.156659 -0.417831 0.185713 0.035905 -0.300310 0.155900 -0.806428 0.098320 0.240948 0.233962 0.233478 0.238648 0.244253 0.232808 0.238710 0.230388 0.246196 0.239196 0.236638 0.230607 0.292411 0.325027 0.235714 0.243671 0.238874 0.273122 0.283949 0.371524 0.00000 4.09060025e+00 -1.33463635e+00 1.98008838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3973 -3.3923 0.5033 10.9483 -137.5099 -151.8488 -143.9233 1.8384 5.2456 -2.8118 6.9174 -7.4214 0.5040 1.8384 5.2456 -2.8118 228.4797 -35.1016 24.8955 14.2364 53.9400 55.1663 -2.5800 8.2806 4.8297 -17.9067 -8828.1650 -3025.0072 -426.8435 -385.7984 284.0993 130.0374 125.3918 20.6161 119.8523 -2244.3025 -1717.9579 -578.2571 -102.1373 48.1115 -7.3914 0 -1186.1651792 4.422E-9 4.435E-5 5.1429251,-5.5176639,0.3747388,1.3668045,3.8999563,-2.0904959 C01[X(C18H20F1N3O3)] 4.0906003 -1.3346364 0.1980088 @ -0.000052546 -0.000036517 -0.000004774 0.000047089 -0.000074234 -0.000033705 -0.000013449 -0.000018070 -0.000006617 0.000051240 0.000056243 0.000020873 -0.000005115 0.000035046 0.000005409 0.000162622 0.000013522 0.000010324 -0.000024396 0.000051186 0.000047816 -0.000043930 -0.000025332 0.000036055 0.000003104 0.000001326 -0.000014677 0.000037734 0.000004589 -0.000027884 0.000131037 0.000057776 -0.000007341 -0.000068461 -0.000035598 -0.000004689 0.000052204 -0.000076153 -0.000042048 0.000023318 0.000004941 0.000002679 -0.000005676 -0.000013731 -0.000011732 0.000012085 -0.000002424 0.000036673 -0.000070525 -0.000094194 -0.000016179 0.000096994 0.000063029 0.000000096 -0.000103304 0.000073627 -0.000006242 0.000011111 0.000092035 0.000007310 0.000100845 -0.000124838 -0.000021313 -0.000055759 -0.000064107 -0.000003204 -0.000181636 0.000149448 0.000078074 -0.000025542 -0.000016307 0.000009215 -0.000094906 -0.000047749 -0.000040118 0.000010344 -0.000005212 -0.000003412 -0.000008453 -0.000005412 0.000007087 0.000000421 0.000009173 0.000010402 -0.000015972 0.000002478 0.000016195 0.000002759 -0.000001841 0.000009241 -0.000018212 0.000017390 0.000008546 -0.000001796 0.000008868 0.000002553 0.000004293 0.000000882 -0.000013104 0.000009548 -0.000010426 -0.000007572 0.000010976 -0.000007832 0.000004860 -0.000000725 0.000010385 -0.000012218 -0.000001554 -0.000006398 -0.000007828 0.000017168 -0.000006054 -0.000004980 0.000023838 0.000002198 -0.000005711 -0.000003596 0.000008512 -0.000003840 0.000006392 0.000011075 0.000005212 -0.000007875 -0.000018231 -0.000000417 0.000007733 0.000016778 -0.000004848 -0.000016488 -0.000008236 -0.000015954 -0.000002942 0.000008386 0.000001786 325.20930319999974 AuxInfo=1/0/N:24,9,10,16,15,19,14,22,18,8,13,11,21,20,12,17,23,25,1,7,5,6,2,3,4/E:(2,3)/CRV:6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:45FO1OO1NNNCCCC3C3CCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s7;s5s13;s5;s13s15;s5;s12s17;s11;s1s17;s19;s6s20;s2s6s21;s18;s3s4s21;s8;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s16;s19;s22;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000178074 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H20FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.20930319999974 0 1 AuxInfo=1/0/N:24,9,10,16,15,19,14,22,18,8,13,11,21,20,12,17,23,25,1,7,5,6,2,3,4/E:(2,3)/CRV:6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:45FO1OO1NNNCCCC3C3CCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s7;s5s13;s5;s13s15;s5;s12s17;s11;s1s17;s19;s6s20;s2s6s21;s18;s3s4s21;s8;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s16;s19;s22;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20032.inp" -scrdir="/scratch/" chk=000178074-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 000178074 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000256 0.000075 0.089683 0.025632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.813034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2202.2033503072 290 680 290 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.20930319999974 AuxInfo=1/0/N:24,9,10,16,15,19,14,22,18,8,13,11,21,20,12,17,23,25,1,7,5,6,2,3,4/E:(2,3)/CRV:6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:45FO1OO1NNNCCCC3C3CCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s7;s5s13;s5;s13s15;s5;s12s17;s11;s1s17;s19;s6s20;s2s6s21;s18;s3s4s21;s8;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s16;s19;s22;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751308 0.000000 7.471828 2.782566 0.000000 8.467746 4.355024 2.314504 0.000000 2.898779 6.320165 8.617105 8.879262 0.000000 3.656088 2.366427 4.371718 4.885314 4.247970 0.000000 6.151381 9.855813 12.017181 11.936290 3.676763 7.692377 0.000000 6.656279 5.710205 6.198714 5.047428 5.397384 3.845404 7.537371 0.000000 6.880176 6.534473 7.213813 6.096642 5.362711 4.586285 6.903214 1.540777 0.000000 7.803643 6.475216 6.541110 5.037916 6.614046 4.905462 8.411283 1.538328 1.534825 0.000000 5.645518 4.212928 4.928540 4.220404 5.009274 2.434075 7.784582 1.510501 2.652230 2.630218 0.000000 4.220520 3.697882 5.219368 5.122127 3.779413 1.419452 6.917275 2.598706 3.357496 3.842121 1.440281 0.000000 4.690498 8.537662 10.821800 10.936819 2.393137 6.469233 1.469883 6.908348 6.413860 7.882237 6.898478 5.865145 0.000000 4.254855 7.423915 9.531336 9.498801 1.491293 5.210027 2.497166 5.380804 4.997493 6.424084 5.394936 4.434846 1.550267 0.000000 2.770099 7.039810 9.541116 10.057212 1.500045 5.255252 3.742254 6.866499 6.859496 8.104670 6.377371 5.058878 2.419754 2.459780 0.000000 4.249764 8.492638 10.921636 11.260067 2.384513 6.573248 2.506220 7.567810 7.353786 8.729427 7.348453 6.157647 1.547312 2.398363 1.541943 0.000000 2.477682 4.980391 7.230068 7.541116 1.387357 2.861597 4.951080 4.517534 4.721560 5.774488 3.848527 2.505299 3.691675 2.533272 2.562913 3.738238 0.000000 3.740596 4.806774 6.609494 6.541993 2.468485 2.451302 5.549976 3.129833 3.543586 4.476365 2.567280 1.445444 4.526924 3.072412 3.840593 4.803213 1.431627 0.000000 6.351197 3.689512 3.701519 2.821431 6.209929 2.746957 9.141018 2.499078 3.648512 3.070964 1.402509 2.440339 8.193779 6.720976 7.495793 8.583209 4.941239 3.802423 0.000000 1.412428 3.998462 6.542398 7.277362 2.479795 2.394248 6.062438 5.268490 5.599347 6.451741 4.241851 2.811154 4.673484 3.790321 3.061846 4.503759 1.443658 2.430965 5.005484 0.000000 6.054703 2.458144 2.426800 2.424968 6.559440 2.463008 9.795281 3.845915 4.891151 4.411287 2.507888 2.912559 8.695855 7.314886 7.674657 8.929752 5.192792 4.347856 1.417047 4.853247 0.000000 2.369825 2.632549 5.198834 6.101961 3.736139 1.384427 7.314786 5.012635 5.560547 6.109518 3.715478 2.436719 5.960343 4.941413 4.419532 5.862049 2.469095 2.803618 4.129098 1.368566 3.692933 0.000000 4.787515 1.261876 2.865789 3.730578 5.760184 1.521216 9.200187 4.459350 5.351450 5.256998 2.962174 2.618731 7.973140 6.719349 6.700119 8.062918 4.375179 3.894366 2.475793 3.721862 1.437032 2.430509 0.000000 4.980873 6.140539 7.640449 7.218307 2.928719 3.812655 5.183227 2.983205 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5.105912 3.993484 4.638880 6.174894 5.915408 6.326965 6.338434 3.435088 7.020596 2.522055 1.843246 0.000000 8.800155 7.431853 7.262240 5.520117 7.434050 5.896531 8.976211 2.266674 2.267339 1.093833 3.525426 4.786993 8.586274 7.135585 8.930431 9.459358 6.674828 5.333335 3.870396 7.436861 5.241466 7.122415 6.201432 4.990272 5.883395 2.492894 3.151304 2.573325 0.000000 7.890130 6.074981 5.926982 4.413778 7.063942 4.829189 9.050750 2.268141 2.259725 1.093817 2.813075 4.027239 8.413654 6.989696 8.524137 9.257597 6.107977 4.900739 2.839313 6.570738 4.002541 6.057083 4.929362 5.103480 4.626497 3.128067 2.542417 3.151832 1.839206 0.000000 4.501031 8.435553 10.790512 11.014299 2.785583 6.512212 2.175861 7.231312 6.627315 8.092146 7.127909 6.060395 1.116742 2.180892 2.729299 2.174031 3.907854 4.860565 8.350806 4.648426 8.757108 5.905018 7.962750 5.121202 10.203353 7.550638 6.038775 6.522817 8.870170 8.499730 0.000000 5.076535 7.948759 9.887419 9.672334 2.180890 5.648780 2.540309 5.255945 4.949064 6.347541 5.478911 4.685852 2.156656 1.105936 3.100156 2.820516 3.098475 3.281886 6.858136 4.483295 7.593476 5.552417 7.141871 2.665815 9.049885 5.198588 4.858467 4.636529 6.923665 7.058555 3.056958 0.000000 4.521348 7.199500 9.172753 9.017856 2.137833 4.982406 3.020502 4.837324 4.216912 5.692599 4.949549 4.139200 2.235996 1.105858 3.303875 3.374246 2.701870 2.968072 6.259908 3.899819 6.922122 4.878408 6.430726 3.022760 8.366042 5.152425 3.760733 4.113053 6.435477 6.197495 2.455287 1.798300 0.000000 2.242279 6.864167 9.491943 10.193673 2.159773 5.321028 4.293192 7.353430 7.285859 8.509103 6.734298 5.360857 2.887927 3.121491 1.103471 2.193260 2.915367 4.321580 7.751032 2.965774 7.779798 4.294134 6.683396 5.050686 9.181717 7.665678 6.737093 7.495583 9.409078 8.805025 2.758621 3.967433 3.732135 0.000000 2.875058 6.977905 9.470331 10.084928 2.152862 5.328401 4.562570 7.160694 7.372803 8.509791 6.569468 5.231129 3.380534 3.285901 1.103958 2.218760 2.889956 4.084161 7.616352 3.205058 7.711819 4.456380 6.703644 4.496006 9.111952 7.236001 7.070353 7.518736 9.313009 8.947097 3.808584 3.686069 4.185945 1.785449 0.000000 4.961219 8.967915 11.291663 11.520940 2.838963 6.971026 2.625834 7.659473 7.540800 8.887093 7.543175 6.431087 2.167705 2.739714 2.201731 1.105403 4.152709 5.020573 8.814232 5.063629 9.245729 6.375073 8.465193 4.786693 10.706414 7.580541 7.338782 7.331921 9.527187 9.517877 3.076395 2.717653 3.820947 3.092763 2.462220 0.000000 4.655051 9.173619 11.705623 12.172655 3.340883 7.399348 2.955575 8.616270 8.359101 9.748671 8.345501 7.108463 2.225627 3.395526 2.203721 1.103599 4.633570 5.803011 9.543649 5.186257 9.807472 6.553444 8.854518 5.957101 11.258151 8.733246 7.934857 8.255085 10.501367 10.234801 2.484786 3.873192 4.271242 2.429206 2.754243 1.796375 0.000000 7.436253 4.574274 3.954657 2.398401 7.146313 3.841685 9.880702 2.667605 3.797599 2.788786 2.153929 3.432598 9.028928 7.528240 8.481266 9.497717 5.930926 4.705357 1.095507 6.081873 2.134794 5.222696 3.436354 5.118231 2.566199 3.226217 4.123741 4.741327 3.363227 2.463939 9.210305 7.580808 7.010257 8.775609 8.616961 9.684188 10.485105 0.000000 2.643405 2.132361 4.900238 6.196335 4.654303 2.096490 8.213081 5.915098 6.495194 6.922648 4.527880 3.391929 6.811379 5.915598 5.118359 6.613630 3.481687 3.894113 4.665609 2.178026 3.909265 1.093412 2.486850 5.357685 4.986931 6.523521 5.983304 7.320170 7.947234 6.743535 6.662263 6.579072 5.862825 4.822800 5.077793 7.179157 7.191369 5.731092 0.000000 5.714162 6.137783 7.294610 6.677555 3.942172 3.949841 6.190120 2.585458 3.392150 4.060557 2.787219 2.673609 5.583079 4.082664 5.243503 5.863040 3.375883 2.157476 4.019410 4.450485 4.977579 4.661485 5.045456 1.099742 6.268207 2.125279 3.891672 3.509474 4.539141 4.844025 6.219912 3.656607 4.089466 6.008272 5.296190 5.686618 6.954863 4.565412 5.688548 0.000000 5.611084 6.859305 8.259917 7.643827 3.288889 4.508759 4.784277 2.914871 2.815976 4.055399 3.450976 3.182616 4.330393 2.837635 4.704221 5.010686 3.141154 2.223612 4.846926 4.481152 5.851403 5.011841 5.799320 1.103880 7.220580 2.804168 3.088997 2.608733 4.587183 4.866890 4.923037 2.414603 2.612284 5.437495 5.104828 4.956808 6.094021 5.397285 6.103082 1.778490 0.000000 4.906821 6.716667 8.396045 8.126879 2.602803 4.444211 4.696713 4.061495 4.418567 5.462815 4.096009 3.393427 4.072828 2.722004 3.734158 4.178632 2.621244 2.148584 5.397786 3.931839 6.134098 4.641967 5.817416 1.104011 7.535551 3.783974 4.620442 4.356662 6.017630 6.206326 4.854069 2.197489 3.146249 4.648087 3.803098 3.919872 5.272061 6.112826 5.691358 1.775540 1.787256 0.000000 6.686159 10.112802 12.156371 11.936378 4.197431 7.918753 1.024829 7.403261 6.583372 8.111198 7.794074 7.061743 2.113815 2.829291 4.508765 3.428901 5.336056 5.772443 9.151278 6.485889 9.890204 7.659856 9.394368 5.364761 11.333399 7.491785 6.268113 6.071280 8.630430 8.745501 2.521477 2.864743 2.987642 4.983055 5.400109 3.611027 3.880486 9.819652 8.583815 6.353983 4.772055 5.054602 0.000000 6.659296 10.635408 12.885987 12.889123 4.396735 8.534045 1.024520 8.547354 7.926999 9.435357 8.755309 7.832539 2.106720 3.398927 4.141988 2.698530 5.735433 6.451234 10.102396 6.747476 10.707257 8.050394 10.045720 6.114613 12.178427 8.573715 7.612592 7.488858 9.997798 10.068123 2.624601 3.458759 3.986155 4.610489 4.893263 2.768539 2.777785 10.866420 8.893708 7.111312 5.772360 5.540171 1.695931 0.000000 8.461666 3.748078 0.996573 2.339125 9.593712 5.348439 12.964332 6.874332 7.894998 7.077398 5.705739 6.128703 11.788052 10.479154 10.533559 11.907644 8.206393 7.536884 4.393397 7.538447 3.257947 6.195159 3.851987 8.507116 1.941345 7.449257 7.820210 8.942900 7.708254 6.406740 11.756868 10.810849 10.095041 10.488071 10.455732 12.265254 12.698895 4.434714 5.876096 8.098964 9.098964 9.284959 13.079672 13.845126 0.000000 C18H20FN3O3 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 0 325.20930319999974 AuxInfo=1/0/N:24,9,10,16,15,19,14,22,18,8,13,11,21,20,12,17,23,25,1,7,5,6,2,3,4/E:(2,3)/CRV:6.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,25.1/rA:45FO1OO1NNNCCCC3C3CCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s7;s5s13;s5;s13s15;s5;s12s17;s11;s1s17;s19;s6s20;s2s6s21;s18;s3s4s21;s8;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s16;s19;s22;s24;s24;s24;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4084877 0.1223123 0.0973425 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= 18145 NPrTT= 93250 LenC2= 15241 LenP2D= 47574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.98D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.66729418646 -1184.61713513729 1.050159049175 -1185.54266119925 -0.925526061964 -1183.71365424642 1.829006952827 -1186.13514720284 -2.421492956413 -1186.14460520577 -0.009458002932 -1186.16372494558 -0.019119739814 -1186.16464009161 -0.000915146030 -1186.16483406212 -0.000193970505 -1186.16491841964 -0.000084357526 -1186.16495254486 -0.000034125221 -1186.16495649255 -0.000003947690 -1186.16516643412 -0.000209941566 -1186.16516638981 0.000000044309 -1186.16516684102 -0.000000451211 -1186.16516702376 -0.000000182738 -1186.16516707313 -0.000000049374 -1186.16516707641 -0.000000003273 -1186.16516707669 -0.000000000283 -1186.16516707674 -0.000000000046 -1186.16516707677 -0.000000000035 -1186.16516708 21 1.180553120320e+03 -7.174912560025e+03 2.605990922321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564398. 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= 42195 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= 1.81D-14 1.00D-09 XBig12= 1.43D+03 2.56D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 3.86D+02 3.03D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.22D+00 9.51D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 9.31D-04 3.51D-03. 96 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.56D-07 2.94D-05. 18 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.54D-11 3.52D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.73D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 656 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.606 -5.420 245.476 4.734 7.670 127.399 788.117 -39.839 524.735 11.026 44.875 221.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5761.600S 2017-09-14T06:35:42.000+02:00 -24.29528 -18.78300 -18.73540 -18.73320 -14.08181 -14.05019 -13.99701 -10.01345 -10.00921 -10.00224 -9.98609 -9.97841 -9.96172 -9.95790 -9.95054 -9.94962 -9.94352 -9.92077 -9.91924 -9.91781 -9.91424 -9.91364 -9.90833 -9.90648 -9.90311 -1.12375 -0.98986 -0.95641 -0.90642 -0.90372 -0.89528 -0.82817 -0.79555 -0.77639 -0.76026 -0.72753 -0.71180 -0.68798 -0.67902 -0.65191 -0.62136 -0.59385 -0.57729 -0.56451 -0.55966 -0.54631 -0.54099 -0.52285 -0.50383 -0.50124 -0.49076 -0.47930 -0.46228 -0.45591 -0.45337 -0.43894 -0.43338 -0.42874 -0.41446 -0.40694 -0.39855 -0.39761 -0.39546 -0.39004 -0.38834 -0.38693 -0.38370 -0.37182 -0.36833 -0.36153 -0.34941 -0.34864 -0.33726 -0.33241 -0.32591 -0.32445 -0.32068 -0.31778 -0.31679 -0.31174 -0.29508 -0.28541 -0.26215 -0.25811 -0.24904 -0.23439 -0.21145 -0.20825 -0.20591 -0.20216 -0.17340 -0.08991 -0.07902 -0.03116 -0.01055 0.01400 0.03082 0.04702 0.05155 0.06194 0.06571 0.07179 0.08248 0.08484 0.09069 0.09364 0.09549 0.10046 0.10512 0.11008 0.12114 0.12627 0.12733 0.13207 0.13387 0.13906 0.14491 0.14916 0.15628 0.15909 0.16179 0.17107 0.17878 0.18242 0.18541 0.18744 0.19114 0.19711 0.20440 0.21261 0.21405 0.22603 0.23010 0.23166 0.23381 0.24068 0.24950 0.25387 0.25540 0.26214 0.26940 0.27296 0.27568 0.27959 0.28460 0.28935 0.29552 0.30372 0.31282 0.31757 0.32151 0.32512 0.32915 0.33378 0.34124 0.34466 0.35107 0.35445 0.35819 0.36476 0.36556 0.37724 0.38487 0.38876 0.40125 0.40431 0.40960 0.41169 0.41719 0.41876 0.42633 0.43437 0.43669 0.44573 0.44835 0.45756 0.45957 0.47004 0.47050 0.48630 0.49009 0.49491 0.50634 0.51558 0.52952 0.53259 0.53551 0.55005 0.55263 0.57484 0.57853 0.58355 0.59357 0.60222 0.60925 0.62522 0.63962 0.64185 0.66941 0.68440 0.69211 0.70114 0.72187 0.74468 0.75479 0.76841 0.79044 0.80778 0.80982 0.82730 0.83572 0.84563 0.85251 0.86477 0.86774 0.88257 0.88881 0.89967 0.90744 0.92208 0.92694 0.93485 0.94420 0.95539 0.97099 0.97838 0.98609 1.00048 1.00918 1.01212 1.02261 1.04067 1.04267 1.06649 1.07171 1.07924 1.09866 1.11423 1.12092 1.12805 1.13644 1.14610 1.16511 1.17091 1.17707 1.19949 1.20381 1.21453 1.23595 1.24549 1.25310 1.27412 1.29263 1.31792 1.33663 1.34359 1.39480 1.41536 1.47825 1.48969 1.55105 1.61265 1.73677 1.76064 1.93399 22.27002 22.43459 22.48330 22.51366 22.52616 22.55341 22.56159 22.58908 22.60977 22.61532 22.62497 22.63727 22.64443 22.66925 22.68624 22.72020 22.76316 22.79161 31.47016 31.48110 31.54082 41.49177 41.57174 41.58261 52.97562 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 F O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.195596 -0.240836 -0.395289 -0.290883 -0.208312 -0.294635 -0.612883 -0.261201 -0.504696 -0.532244 0.353783 0.110824 -0.138896 -0.347108 -0.373247 -0.485340 0.198468 0.156692 -0.417897 0.185830 0.035890 -0.300416 0.155959 -0.806347 0.098327 0.240973 0.233954 0.233463 0.238663 0.244242 0.232833 0.238693 0.230359 0.246132 0.239128 0.236634 0.230598 0.292468 0.325051 0.235690 0.243695 0.238880 0.273132 0.283947 0.371523 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 F O O O N N N C C C C C C C C C C C C C C C C C C -0.195596 -0.240836 -0.023766 -0.290883 -0.208312 -0.294635 -0.055804 -0.020229 -0.037279 -0.049339 0.353783 0.110824 0.093937 0.121943 0.112012 -0.018109 0.198468 0.156692 -0.125429 0.185830 0.035890 0.024635 0.155959 -0.088083 0.098327 0.00000 4.10834578e+00 1.28993272e+00 -1.01522918e-01 4.08605753e+02 -5.41980543e+00 2.45475593e+02 4.73375652e+00 7.67038700e+00 1.27398855e+02 -11.3668 -4.4507 -1.6677 -0.0008 -0.0004 0.0003 19.9140 40.3461 47.9582 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 19.4497 40.0825 47.9487 50.0374 59.1906 67.6055 82.9089 99.2268 131.3966 152.9443 164.0713 178.3515 189.8168 198.2584 206.6662 230.0951 241.1817 256.0530 273.1002 283.0037 311.0721 322.4758 347.6838 362.8479 380.0398 380.5832 394.5482 396.7017 436.8783 468.2133 477.6886 491.6047 523.2508 532.6068 548.6031 576.5050 586.1018 594.9351 625.3761 638.9912 669.8178 693.9455 699.2181 721.2223 732.9569 761.1917 770.5949 786.6376 810.6950 829.3527 842.2580 864.2156 887.2553 889.4104 915.9438 917.8480 945.2001 964.1101 974.3127 979.1985 993.4397 1009.3309 1032.4922 1035.2771 1038.1911 1048.8223 1069.7557 1086.6959 1089.8000 1100.6549 1106.2311 1115.7095 1147.7594 1155.8952 1164.0841 1169.8901 1182.3267 1201.4485 1221.0814 1228.3406 1237.6728 1257.8496 1285.8626 1288.7714 1301.6506 1306.0122 1323.4602 1338.2890 1355.9834 1360.7279 1364.6112 1370.3382 1392.5721 1392.8477 1440.0400 1450.3403 1463.6827 1468.7051 1471.7168 1480.7074 1483.1982 1491.0276 1493.8999 1503.2350 1580.2585 1601.0063 1645.3519 1648.7266 1664.1172 2886.2782 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