Gaussian 09 GINC-KIMIK2019 CBGUSER 000170137 EM64L-G09RevD.01 6-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 354.20909999999975 0 1 AuxInfo=1/0/N:21,27,13,14,19,26,23,24,12,25,20,22,17,11,16,15,18,10,8,7,9,3,1,4,5,6,2/E:(3,4)(25,26)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1,26.1/rA:48O1OO1O1O1O1N2N2NCCCCCC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s6;;s10;s10;s10;s10;s1s11;s7s15;s3s12s16;s2s4s11;s2;s8;s19;s9s20;s20;s22;s24;s23s25;s25;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s21;s21;s21;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25260.inp" -scrdir="/scratch/" chk=000170137.chk nprocshared=4 mem=7GB #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 000170137 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 27 27 27 15 18 19 17 18 9 9 8 16 20 22 11 12 13 14 15 18 28 17 29 30 31 32 33 34 35 36 16 17 37 21 38 39 22 23 40 41 42 24 26 43 25 44 26 27 45 46 47 48 1.2316 1.3635 1.4311 1.231 1.2236 1.2534 1.2535 1.2494 1.4621 1.405 1.4226 1.554 1.5455 1.5443 1.5441 1.5251 1.5028 1.1005 1.5131 1.0968 1.097 1.0949 1.0958 1.0965 1.0949 1.0952 1.0963 1.5128 1.5103 1.0979 1.5138 1.0956 1.0957 1.3931 1.3932 1.0936 1.095 1.095 1.3949 1.3948 1.0868 1.3949 1.0877 1.3949 1.4914 1.0868 1.0953 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 18 8 7 5 5 6 11 11 11 12 12 13 10 10 10 15 15 18 10 10 10 17 17 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 11 7 7 7 15 15 17 3 3 12 2 2 4 2 2 2 21 21 38 8 8 22 19 19 19 40 40 41 9 9 20 20 20 26 22 22 25 24 24 26 23 23 25 25 25 25 46 46 47 2 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 16 20 6 22 22 12 13 14 13 14 14 15 18 28 18 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 16 16 15 17 37 17 37 37 12 16 16 4 11 11 21 38 39 38 39 39 22 23 23 40 41 42 41 42 42 20 24 24 26 43 43 25 44 44 26 27 27 25 45 45 46 47 48 47 48 48 115.4497 111.6816 109.7236 122.2426 118.8789 118.8785 109.3516 110.1438 112.0614 107.4014 109.6275 108.1384 111.202 111.8973 109.5864 112.55 104.1431 107.0552 112.1748 110.5279 110.9322 108.3593 107.2603 107.3987 112.1037 111.3009 110.8173 108.2621 106.6921 107.4354 112.1119 111.5957 110.829 107.6062 107.4088 107.0424 121.6767 121.8752 116.2412 107.6071 107.6071 112.8891 113.5209 107.6301 107.7027 120.8097 122.5514 116.4016 126.4082 109.5339 124.0579 109.008 109.4638 109.4276 109.7668 109.7497 109.4104 120.987 118.7679 120.245 110.9627 110.5811 110.6039 108.8573 108.8571 106.8651 121.1375 118.9832 119.8793 119.8747 120.6917 119.4336 119.9998 121.5969 118.4032 119.9986 120.0416 119.9597 120.0026 119.2599 120.7374 110.9348 110.0764 111.3883 108.837 106.9863 108.5156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 16 8 8 8 7 7 5 5 6 6 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 10 10 18 18 28 28 10 10 15 15 28 28 10 10 29 29 30 30 1 1 1 11 11 11 7 7 15 15 37 37 2 2 2 38 38 38 39 39 39 8 8 23 23 8 8 22 22 9 9 20 20 20 20 43 43 22 22 44 44 24 24 27 27 24 24 24 26 26 26 2 2 2 2 2 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 18 18 19 19 19 8 16 16 16 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 27 4 11 21 38 39 20 15 17 37 22 23 20 24 20 24 15 18 28 15 18 28 15 18 28 17 29 30 17 29 30 17 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 16 1 16 1 16 2 4 2 4 2 4 3 16 3 16 3 16 7 17 37 7 17 37 3 12 3 12 3 12 40 41 42 40 41 42 40 41 42 9 24 9 24 26 43 26 43 25 44 25 44 25 45 25 45 26 27 26 27 23 45 23 45 46 47 48 46 47 48 0.0019 179.9757 -179.9985 -59.9244 59.9699 179.9431 118.6206 -118.6963 0.007 89.9874 -89.9955 -179.9216 0.007 0.0536 179.9821 55.9137 -177.2712 -58.6817 173.718 -59.4669 59.1225 -65.8541 60.961 179.5505 -55.7745 -176.826 64.1563 -175.2845 63.6639 -55.3537 67.4484 -53.6031 -172.6208 68.8011 -52.6233 -172.1156 -172.1965 66.379 -53.1132 -53.9614 -175.3858 65.1219 56.4232 -64.3716 176.4296 -65.1865 174.0187 54.8199 178.0093 57.2145 -61.9844 135.0641 -50.0701 8.6075 -176.5267 -106.9954 67.8704 88.7651 -91.2603 -145.1525 34.822 -31.3159 148.6586 -136.2008 49.2564 -13.9084 171.5489 101.7513 -72.7915 -24.8647 -143.8273 97.0753 160.2806 41.3179 -77.7794 25.9037 -159.6572 144.8664 -40.6945 -96.0778 78.3613 -179.9395 -59.0371 59.143 60.1736 -178.924 -60.7439 -60.107 60.7954 178.9755 -0.0537 -179.9816 179.929 0.0011 179.9759 -0.0851 -0.0072 179.9318 -179.9195 0.1965 0.01 -179.874 0.0024 179.8685 -179.9374 -0.0712 -0.0148 -179.9169 179.8728 -0.0293 0.0087 -179.8555 179.9108 0.0466 -36.8561 83.6667 -155.9183 143.2418 -96.2354 24.1796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 16641 LenP2D= 50836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.80D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00230 0.00233 0.00338 0.00573 0.00662 0.00691 0.00801 0.00874 0.00907 0.01273 0.01520 0.01635 0.01814 0.01987 0.02121 0.02148 0.02160 0.02163 0.02166 0.02172 0.02221 0.02417 0.03450 0.03595 0.03729 0.04009 0.04474 0.04832 0.04967 0.05337 0.05375 0.05430 0.05497 0.05523 0.05547 0.05558 0.05594 0.05675 0.05829 0.06522 0.07046 0.07167 0.07314 0.07451 0.07635 0.08472 0.09026 0.09465 0.09609 0.11268 0.11560 0.13160 0.13564 0.15199 0.15505 0.15738 0.15929 0.15984 0.15993 0.15999 0.16000 0.16000 0.16001 0.16003 0.16004 0.16010 0.16012 0.16037 0.16063 0.17706 0.19464 0.20255 0.21700 0.21860 0.22950 0.23732 0.23986 0.24083 0.24884 0.24903 0.24966 0.25009 0.25074 0.25223 0.25477 0.26032 0.26364 0.27064 0.27841 0.28078 0.28257 0.28909 0.29386 0.30376 0.30951 0.31017 0.32739 0.33286 0.33624 0.33789 0.33977 0.34030 0.34055 0.34106 0.34125 0.34151 0.34166 0.34197 0.34200 0.34218 0.34237 0.34239 0.34254 0.34284 0.34387 0.34503 0.34998 0.35172 0.35207 0.35971 0.37167 0.38809 0.39584 0.42450 0.43838 0.44968 0.46389 0.46555 0.47603 0.51235 0.57078 0.75215 0.81101 0.90025 0.90576 0.90939 0.92732 RFO step: Lambda=-4.50762440D-07. 1 2 3 0.00155757 0.00000166 0.00000000 0.00000080 0.00000010 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 R49 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 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.35794 2.62527 2.83318 2.36616 2.36303 2.44680 2.44311 2.44058 2.79937 2.70450 2.78864 2.97561 2.95655 2.92768 2.93246 2.91656 2.89123 2.09813 2.87486 2.08586 2.09970 2.08417 2.09156 2.08903 2.09083 2.08161 2.08855 2.92093 2.94910 2.10956 2.88049 2.08696 2.08815 2.68737 2.68093 2.08855 2.08523 2.08433 2.66119 2.65821 2.06847 2.67362 2.06756 2.68782 2.86484 2.07120 2.08555 2.09228 2.08528 2.03125 1.93971 2.01296 2.16540 2.05839 2.05939 1.86900 1.91639 1.95190 1.89102 1.91212 1.92176 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0.00014 0.00027 -0.00003 0.00010 -0.00011 -0.00020 0.00005 -0.00004 0.00003 -0.00011 -0.00010 -0.00024 -0.00020 -0.00052 -0.00010 -0.00042 -0.00004 -0.00026 0.00010 -0.00012 0.00019 0.00052 0.00041 0.00073 0.00166 0.00170 0.00160 0.00144 0.00148 0.00138 2.35799 2.62513 2.83336 2.36617 2.36329 2.44700 2.44366 2.44065 2.79929 2.70391 2.78812 2.97596 2.95656 2.92780 2.93247 2.91682 2.89134 2.09802 2.87483 2.08588 2.09963 2.08411 2.09154 2.08904 2.09085 2.08155 2.08854 2.92112 2.94960 2.10950 2.88049 2.08698 2.08820 2.68763 2.68106 2.08856 2.08523 2.08431 2.66121 2.65821 2.06849 2.67365 2.06757 2.68786 2.86489 2.07124 2.08550 2.09233 2.08529 2.03128 1.93983 2.01377 2.16526 2.05849 2.05944 1.86873 1.91642 1.95213 1.89112 1.91186 1.92191 1.91547 2.01818 1.87889 1.91642 1.86544 1.86241 1.97745 1.92314 1.90376 1.88586 1.89074 1.88022 1.93193 1.94748 1.92165 1.89451 1.88263 1.88374 1.96227 1.92565 1.91501 1.88333 1.87573 1.90017 2.16479 2.14507 1.97323 1.93877 1.91321 1.94499 1.93893 1.87658 1.84939 2.16207 2.11590 2.00509 2.15792 1.89825 2.22696 1.86227 1.88095 1.88673 1.96808 1.96900 1.89306 2.10604 2.10836 2.05766 1.91420 1.93898 1.93425 1.89064 1.89120 1.89336 2.09822 2.06186 2.12252 2.10262 2.05747 2.12290 2.10116 2.06532 2.11661 2.06156 2.10823 2.11333 2.12063 2.08276 2.07978 1.94743 1.93389 1.94577 1.87081 1.88874 1.87386 -0.09695 3.03453 -3.08603 -0.96798 1.07482 2.98782 2.28144 -1.85231 0.18933 2.58168 -0.72300 2.80392 -0.37373 -0.33590 2.76963 1.06547 -3.03857 -0.95874 3.11500 -0.98904 1.09079 -1.02906 1.15008 -3.05327 -0.99550 -3.11061 1.11197 -3.06155 1.10652 -0.95408 1.12461 -0.99050 -3.05110 1.16232 -0.94956 -3.04088 -3.08535 1.08595 -1.00537 -0.99461 -3.10649 1.08538 1.03826 -1.06503 3.12460 -1.03082 -3.13411 1.05553 -3.10893 1.07096 -1.02259 2.07929 -1.04815 -0.15745 2.99830 -2.17119 0.98455 2.72769 -0.42453 -1.37684 1.75412 0.63883 -2.51339 -2.27772 0.88115 -0.14175 3.01712 1.89065 -1.23367 -0.11883 -2.25342 2.01353 3.00880 0.87421 -1.14203 0.22273 -2.93563 2.37207 -0.78629 -1.87810 1.24672 3.13366 -1.05992 1.04634 1.07193 -3.12165 -1.01538 -1.08019 1.00941 3.11568 -0.20819 2.97075 3.09186 -0.01239 -2.98590 0.13532 -0.00298 3.11823 -3.09272 0.03438 0.01228 3.13938 0.01873 -3.12949 -3.10171 0.03326 0.00328 -3.12619 -3.12339 0.03033 -0.01871 3.12949 3.11072 -0.02426 -0.59442 1.48876 -2.70850 2.55966 -1.64035 0.44558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000031 0.007362 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.970729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 27 27 27 15 18 19 17 18 9 9 8 16 20 22 11 12 13 14 15 18 28 17 29 30 31 32 33 34 35 36 16 17 37 21 38 39 22 23 40 41 42 24 26 43 25 44 26 27 45 46 47 48 1.2478 1.3892 1.4993 1.2521 1.2505 1.2948 1.2928 1.2915 1.4814 1.4312 1.4757 1.5746 1.5645 1.5493 1.5518 1.5434 1.53 1.1103 1.5213 1.1038 1.1111 1.1029 1.1068 1.1055 1.1064 1.1015 1.1052 1.5457 1.5606 1.1163 1.5243 1.1044 1.105 1.4221 1.4187 1.1052 1.1035 1.103 1.4082 1.4067 1.0946 1.4148 1.0941 1.4223 1.516 1.096 1.1036 1.1072 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 18 8 7 5 5 6 11 11 11 12 12 13 10 10 10 15 15 18 10 10 10 17 17 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 11 7 7 7 15 15 17 3 3 12 2 2 4 2 2 2 21 21 38 8 8 22 19 19 19 40 40 41 9 9 20 20 20 26 22 22 25 24 24 26 23 23 25 25 25 25 46 46 47 2 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 16 20 6 22 22 12 13 14 13 14 14 15 18 28 18 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 16 16 15 17 37 17 37 37 12 16 16 4 11 11 21 38 39 38 39 39 22 23 23 40 41 42 41 42 42 20 24 24 26 43 43 25 44 44 26 27 27 25 45 45 46 47 48 47 48 48 116.3822 111.137 115.3344 124.0684 117.9373 117.9943 107.0859 109.8009 111.8356 108.3474 109.5565 110.1087 109.759 115.6113 107.665 109.8147 106.8774 106.7002 113.3173 110.1938 109.0823 108.0578 108.3117 107.7122 110.7006 111.5828 110.1001 108.5511 107.859 107.927 112.426 110.3319 109.7273 107.9045 107.4751 108.8681 124.0412 122.898 113.0563 111.0729 109.6043 111.4336 111.12 107.5095 105.978 123.8684 121.2312 114.8931 123.6573 108.75 127.5896 106.6982 107.7768 108.1076 112.7545 112.8082 108.4711 120.666 120.7918 117.9035 109.6805 111.0977 110.8242 108.3269 108.3574 108.4734 120.225 118.1295 121.6124 120.467 117.8904 121.632 120.3806 118.3386 121.2755 118.1253 120.7894 121.0814 121.4987 119.3349 119.1655 111.5838 110.7966 111.4848 107.1895 108.2114 107.3729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 19 19 18 18 18 16 8 8 8 7 7 5 5 6 6 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 11 11 11 12 12 12 13 13 13 10 10 18 18 28 28 10 10 15 15 28 28 10 10 29 29 30 30 1 1 1 11 11 11 7 7 15 15 37 37 2 2 2 38 38 38 39 39 39 8 8 23 23 8 8 22 22 9 9 20 20 20 20 43 43 22 22 44 44 24 24 27 27 24 24 24 26 26 2 2 2 2 2 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 19 19 19 8 16 16 16 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 27 4 11 21 38 39 20 15 17 37 22 23 20 24 20 24 15 18 28 15 18 28 15 18 28 17 29 30 17 29 30 17 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 16 1 16 1 16 2 4 2 4 2 4 3 16 3 16 3 16 7 17 37 7 17 37 3 12 3 12 3 12 40 41 42 40 41 42 40 41 42 9 24 9 24 26 43 26 43 25 44 25 44 25 45 25 45 26 27 26 27 23 45 23 45 46 47 48 46 47 -5.5175 173.8864 -176.8489 -55.5006 61.5573 171.1816 130.6287 -106.1997 10.7841 147.9869 -41.3657 160.7464 -21.3127 -19.1478 158.7931 61.0266 -174.1099 -54.9594 178.457 -56.6794 62.4711 -59.0012 65.8623 -174.9872 -56.9832 -178.1938 63.7559 -175.3627 63.4267 -54.6236 64.4918 -56.7188 -174.7691 66.6099 -54.4032 -174.2211 -176.7494 62.2375 -57.5804 -56.9492 -177.9623 62.2198 59.5553 -60.9492 179.1001 -59.0145 -179.5189 60.5304 -178.0787 61.4169 -58.5338 119.2121 -60.0401 -8.9318 171.816 -124.305 56.4429 156.235 -24.3912 -78.9303 100.4435 36.5553 -144.0709 -130.5646 50.4087 -8.1596 172.8137 108.2615 -70.7652 -6.9017 -129.1982 115.2526 172.3603 50.0638 -65.4854 12.8051 -168.1401 135.9489 -44.9963 -107.5581 71.4967 179.5235 -60.745 59.9265 61.3936 -178.875 -58.2035 -61.9111 57.8203 178.4918 -11.9365 170.1958 177.1523 -0.7153 -171.0731 7.765 -0.1739 178.6642 -177.2016 1.976 0.7092 179.8868 1.0844 -179.2764 -177.7095 1.9297 0.1903 -179.1027 -178.9628 1.7442 -1.0829 179.2773 178.2079 -1.4319 -34.153 85.2018 -155.2775 146.575 -94.0702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:21,27,13,14,19,26,23,24,12,25,20,22,17,11,16,15,18,10,8,7,9,3,1,4,5,6,2/E:(3,4)(25,26)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1,26.1/rA:48O1OO1O1O1O1N2N2NCCCCCC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s6;;s10;s10;s10;s10;s1s11;s7s15;s3s12s16;s2s4s11;s2;s8;s19;s9s20;s20;s22;s24;s23s25;s25;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s21;s21;s21;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.956682 0.000000 4.554337 6.445718 0.000000 2.696132 2.310158 5.999161 0.000000 4.405997 8.136259 7.171349 6.660956 0.000000 2.673384 6.369180 5.455351 5.256063 2.195221 0.000000 2.679471 6.009407 2.693465 5.035675 4.495579 2.808898 0.000000 3.402277 6.805695 3.413378 5.979032 4.104752 2.482152 1.249361 0.000000 3.640815 7.489910 5.975258 6.150922 1.253448 1.253531 3.304615 2.852149 0.000000 3.580745 3.177028 3.575770 3.291051 7.822077 5.918457 4.184813 5.218687 6.855291 0.000000 2.411530 2.342624 4.162829 2.411509 6.765870 4.818214 3.783715 4.668745 5.881763 1.554039 0.000000 4.151152 4.465597 2.390108 4.658207 7.955985 5.968529 3.770013 4.658575 6.844105 1.545489 2.528890 0.000000 4.871220 2.996630 4.812568 3.913020 9.222221 7.282854 5.689698 6.661486 8.289348 1.544346 2.540283 2.490208 0.000000 3.838253 3.971581 3.806189 3.262421 7.843017 6.222387 4.380514 5.581587 6.962717 1.544119 2.569424 2.525085 2.500812 0.000000 1.231566 3.616068 3.614278 2.890769 5.350469 3.397916 2.400944 3.271300 4.402834 2.540750 1.525133 2.945606 3.895961 3.101189 0.000000 2.402755 4.861930 2.407644 4.361581 5.474801 3.461135 1.462080 2.246842 4.321203 3.002100 2.579744 2.569548 4.416399 3.623807 1.512846 0.000000 3.605550 5.243093 1.230958 4.928373 6.804728 4.903539 2.398845 3.269825 5.636037 2.538341 2.954155 1.513082 3.859926 3.075713 2.528493 1.510270 0.000000 2.775020 1.363492 5.541317 1.223614 7.061982 5.355095 4.884485 5.777170 6.395610 2.532886 1.502826 3.877083 2.999243 3.052098 2.518420 3.899003 4.373145 0.000000 4.884593 1.431125 7.782691 2.722149 8.796363 7.244513 7.196980 7.996070 8.316671 4.442936 3.673092 5.827428 4.107613 4.956339 4.804676 6.162516 6.596196 2.363106 0.000000 4.251262 7.959353 4.264645 6.840949 3.577344 2.749996 2.172527 1.405040 2.452381 6.357029 5.852686 5.839727 7.855588 6.469935 4.380496 3.509050 4.378379 6.835181 9.066622 0.000000 6.177472 2.398090 8.763904 4.211199 10.050865 8.418491 8.373432 9.099401 9.552292 5.374082 4.725140 6.630041 4.685106 6.086922 5.977470 7.213332 7.567198 3.659095 1.513778 10.256361 0.000000 4.348744 8.257903 5.470249 6.918130 2.305915 2.305981 3.046380 2.435257 1.422585 7.077728 6.367114 6.811755 8.581667 7.095398 4.842426 4.355836 5.428224 7.102426 9.210621 1.393133 10.460095 0.000000 5.441107 9.017602 4.314361 7.915140 4.721901 4.142077 3.018343 2.408206 3.724800 7.040855 6.794812 6.309849 8.527785 7.055249 5.404624 4.319744 4.796998 7.882928 10.181374 1.393239 11.364394 2.416043 0.000000 5.596755 9.544281 6.490618 8.052132 2.706633 3.561381 4.272769 3.705595 2.427457 8.307373 7.668922 8.029919 9.832950 8.173591 6.146685 5.659070 6.607047 8.346547 10.441410 2.413035 11.734981 1.394897 2.789814 0.000000 6.547945 10.445275 6.524915 8.984281 4.101145 4.720775 4.760140 4.191213 3.708351 8.843616 8.412000 8.380050 10.380028 8.645966 6.915733 6.196264 6.893375 9.226119 11.424843 2.786348 12.717065 2.416002 2.416052 1.394864 0.000000 6.482013 10.208601 5.551322 8.923215 4.929962 4.951981 4.252729 3.687810 4.212182 8.275875 8.027461 7.608703 9.785857 8.138640 6.598586 5.631251 6.098975 9.019928 11.306885 2.413028 12.547643 2.789746 1.394847 2.416019 1.394934 0.000000 7.908458 11.831788 7.874690 10.260345 5.035840 6.045796 6.216551 5.682603 4.927346 10.238858 9.833376 9.795272 11.780498 9.937653 8.339462 7.664075 8.311265 10.586508 12.759143 4.277766 14.084913 3.782207 3.781552 2.500584 1.491420 2.499613 0.000000 2.974605 2.377678 4.490958 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14.358025 13.768702 12.622303 5.218418 3.164273 3.248971 1.779350 0.000000 9.051966 11.992183 8.000048 12.372496 6.133700 6.903061 6.863164 6.311335 5.879691 10.986525 10.718852 10.229064 12.493719 10.778143 9.266488 8.290121 8.711338 11.718726 13.001569 4.900717 13.292248 4.603819 4.099803 3.433877 2.177465 2.706562 1.103481 10.993265 10.558335 10.659206 13.130594 12.817791 12.803065 9.754785 11.460002 11.149579 8.647213 12.687396 13.928227 14.106781 13.707086 12.439705 4.817207 3.795674 2.484564 1.787977 1.781331 0.000000 0.3135591 0.0887490 0.0751780 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= 292 293 294 294 294 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 16344 LenP2D= 49540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1311.56903000243 -1310.26869126884 1.300338733591 -1309.48118627550 0.787504993337 -1310.19364357597 -0.712457300467 -1312.14607949195 -1.952435915985 -1312.20608750656 -0.060008014611 -1312.27479937238 -0.068711865817 -1312.28594228550 -0.011142913118 -1312.28694729872 -0.001005013222 -1312.28822332166 -0.001276022943 -1312.28842570994 -0.000202388283 -1312.28845067825 -0.000024968308 -1312.28847146215 -0.000020783896 -1312.28848035490 -0.000008892749 -1312.28848359232 -0.000003237419 -1312.28834342152 0.000140170796 -1312.28835229760 -0.000008876079 -1312.28834973995 0.000002557650 -1312.28835259429 -0.000002854339 -1312.28835267748 -0.000000083196 -1312.28835267822 -0.000000000738 -1312.28835267856 -0.000000000339 -1312.28835267870 -0.000000000133 -1312.28835267867 0.000000000028 -1312.28835268 24 1.308322529956e+03 -8.120395722578e+03 2.973375797382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82906433e-01 1.67807298e+00 -5.37347071e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014920398 -0.018192640 0.008253084 -0.003410597 0.009517649 -0.019133466 0.029722933 0.022390511 0.009145707 -0.002952997 -0.021826050 0.032251937 0.023883266 -0.045694750 0.017278946 -0.041317468 0.005524289 -0.026985273 -0.034191789 0.011178031 0.024942657 0.014318219 -0.002006909 -0.030107251 0.000712536 0.001596355 0.000113061 -0.015334629 0.011344810 0.002837286 0.006416086 0.007907920 -0.006990017 0.004088199 -0.006296717 0.004485614 -0.001171760 0.001719704 -0.001090477 0.002427507 -0.002109754 -0.000613244 -0.019461782 -0.005143653 0.000405202 -0.000382222 0.003994295 0.009752099 -0.028587445 0.004146681 -0.010286458 0.019936147 0.019268829 -0.013371567 -0.023064055 -0.021272575 0.007425298 0.012831580 0.002302262 -0.005984294 0.000173845 0.006251930 -0.006896532 0.020940043 0.009057149 0.006241440 0.004409543 0.011010213 -0.002301692 0.008296005 -0.004763060 0.002937973 0.008977778 -0.003357755 0.006359844 -0.004364125 0.009184171 -0.004208895 0.005427016 -0.000689686 0.006359405 -0.006315587 0.005700499 -0.006237074 -0.000063979 0.003721146 0.001625695 -0.004913319 -0.001328190 -0.008107690 -0.002641443 -0.004335542 0.001710234 -0.002545987 -0.001945618 -0.005559611 0.001113272 0.006438502 0.002230883 0.006854398 -0.002254595 0.002379104 -0.002025729 -0.004966993 0.001913162 -0.000990449 0.006012554 -0.000318578 0.000746109 -0.001022292 -0.010784278 0.004862369 -0.005001884 0.003890399 0.001813332 -0.001127244 0.007999308 -0.003426721 -0.004603311 0.002649546 -0.004454763 0.004970734 0.001189568 0.000728336 -0.003105028 -0.005729614 -0.005200465 0.003027225 -0.001944794 -0.004024417 -0.005577115 -0.000354086 0.003976064 0.003875724 0.001999557 0.002365563 -0.005436696 0.002536742 0.007537716 -0.002617983 -0.002715271 0.003363472 0.004534854 0.000806413 0.045694750 0.011527506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1312.33712334178 -1312.33720709791 -0.000083756139 -1312.33720574427 0.000001353649 -1312.33720812212 -0.000002377855 -1312.33720629647 0.000001825651 -1312.33742311024 -0.000216813770 -1312.33742388330 -0.000000773066 -1312.33741756823 0.000006315078 -1312.33742723033 -0.000009662107 -1312.33742978164 -0.000002551305 -1312.33742979710 -0.000000015463 -1312.33742979759 -0.000000000489 -1312.33742979763 -0.000000000036 -1312.33742979762 0.000000000007 -1312.33742980 14 1.306354731315e+03 -7.945543394542e+03 2.886996852751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813483 -18.800551 -18.796300 -18.786930 -18.783974 -18.771677 -14.208020 -14.074982 -14.067836 -10.041110 -10.021969 -10.020882 -9.982587 -9.973212 -9.966894 -9.960978 -9.954625 -9.949502 -9.948243 -9.938962 -9.937139 -9.936456 -9.930338 -9.912773 -9.901192 -9.897718 -9.891091 -1.105937 -1.017793 -0.991550 -0.982157 -0.971949 -0.950174 -0.940223 -0.829116 -0.799965 -0.768230 -0.749011 -0.722022 -0.719964 -0.690760 -0.681707 -0.653654 -0.648297 -0.633873 -0.603543 -0.588713 -0.568521 -0.544553 -0.533669 -0.527922 -0.513736 -0.491909 -0.490781 -0.474102 -0.470516 -0.463267 -0.460491 -0.457529 -0.435841 -0.435328 -0.433261 -0.427396 -0.416917 -0.414892 -0.411414 -0.405870 -0.396857 -0.394461 -0.387853 -0.382845 -0.372214 -0.370749 -0.366305 -0.358832 -0.354305 -0.352937 -0.350649 -0.347405 -0.346625 -0.342806 -0.335589 -0.328688 -0.324886 -0.320860 -0.317405 -0.312862 -0.308420 -0.303875 -0.265954 -0.264251 -0.263783 -0.254552 -0.248682 -0.238585 -0.236581 -0.232201 -0.222963 -0.197754 -0.138437 -0.117664 -0.098614 -0.082865 -0.059876 -0.057764 -0.043306 0.045990 0.050329 0.059520 0.063076 0.076979 0.082719 0.083372 0.087606 0.097323 0.100185 0.104891 0.105860 0.111737 0.120148 0.122861 0.126922 0.130808 0.135588 0.137400 0.143769 0.146825 0.149753 0.152997 0.156054 0.158073 0.163012 0.166355 0.171483 0.174371 0.175984 0.182787 0.186721 0.187276 0.191169 0.195234 0.198623 0.207758 0.210362 0.219383 0.226938 0.227606 0.231344 0.235667 0.245546 0.251024 0.253556 0.259755 0.263807 0.267431 0.270910 0.272995 0.276502 0.286027 0.287275 0.296470 0.299027 0.299951 0.305551 0.313767 0.317798 0.322265 0.335485 0.341590 0.347952 0.348919 0.358197 0.360882 0.365130 0.367591 0.371523 0.379550 0.382237 0.386652 0.393108 0.396538 0.401940 0.407779 0.413143 0.425694 0.428381 0.444671 0.448299 0.452708 0.455707 0.468523 0.471978 0.477487 0.482059 0.485744 0.490676 0.496931 0.502580 0.510140 0.524860 0.528622 0.530394 0.539978 0.543192 0.559636 0.566105 0.586045 0.598155 0.599329 0.601733 0.611363 0.620223 0.622114 0.636057 0.659502 0.669786 0.676002 0.692187 0.707831 0.714215 0.726674 0.737284 0.752611 0.762798 0.774514 0.791117 0.802536 0.818720 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6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13257 0.85906 0.98447 0.85979 1.34611 1.00632 1.00584 0.41468 0.25887 0.26219 1.13242 0.85923 0.95264 0.90352 1.18363 1.02952 1.19806 0.38930 0.20528 0.40894 1.13257 0.85909 0.98233 0.85757 1.15705 1.24749 0.95545 0.28034 0.35335 0.33713 1.13253 0.85914 0.97599 0.85900 1.09708 1.23989 1.04072 0.32785 0.42731 0.26792 1.13277 0.85883 0.99090 0.93097 1.17045 1.09330 1.02090 0.34935 0.35271 0.31223 1.13279 0.85877 0.99530 0.93180 0.87463 1.16781 1.23276 0.18024 0.39071 0.41649 1.16009 0.82993 0.91549 0.89381 0.88811 0.79395 1.11427 0.03056 0.21011 0.19866 1.16000 0.82996 0.91203 0.83149 0.91709 0.79730 1.11874 0.03861 0.22249 0.22419 1.15965 0.83049 0.89300 0.65049 0.95104 0.98085 0.97953 0.07197 0.24899 0.21947 1.17442 0.81398 0.72522 0.50706 0.85825 0.81389 0.87338 -0.00726 0.01540 -0.05454 1.17427 0.81385 0.71904 0.68867 0.85082 0.88073 0.92158 0.06282 0.04317 0.16051 1.17427 0.81403 0.72437 0.68119 0.85600 0.92384 0.90260 0.06654 0.23557 0.19577 1.17424 0.81425 0.72295 0.72688 0.87683 0.91745 0.91665 0.15529 0.21218 0.21839 1.17421 0.81425 0.71931 0.73435 0.93745 0.92517 0.85680 0.23938 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0.72326 0.73481 0.86820 0.93776 0.93136 0.14109 0.24187 0.23236 0.50516 0.22854 0.50737 0.22903 0.50566 0.25553 0.50814 0.23210 0.51101 0.28050 0.50969 0.27189 0.51186 0.25517 0.50541 0.21723 0.51021 0.27867 0.49651 0.20422 0.51216 0.24885 0.51322 0.26119 0.50697 0.27994 0.50882 0.26450 0.50779 0.25141 0.50652 0.21135 0.50672 0.20520 0.51373 0.24142 0.50858 0.25508 0.50518 0.24886 0.50940 0.26020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.129904 -0.262532 -0.162372 -0.227435 -0.212408 -0.181309 -0.035000 -0.051889 0.014517 0.280183 -0.315456 -0.574194 -0.735106 -0.736846 0.129458 -0.344949 0.159156 0.217686 -0.220370 0.123371 -0.672210 0.265079 -0.276943 -0.501502 0.490411 -0.389207 -0.799231 0.266299 0.263602 0.238807 0.259760 0.208486 0.218414 0.232963 0.277361 0.211124 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-0.000007988 0.000004892 0.000002097 -0.000006256 0.000016285 0.000025209 -0.000009903 0.000002553 0.000006158 -0.000012131 -0.000005580 0.000011884 0.000009347 -0.000006327 0.000015987 0.000021174 -0.000011726 0.000012516 0.000019877 -0.000005522 -0.000001034 0.000006847 -0.000011530 -0.000001813 0.000013886 -0.000008326 -0.000001561 0.000020510 0.000001526 -0.000005757 0.000004665 -0.000014639 -0.000000006 0.000007435 0.000016796 0.000029478 -0.000017856 -0.000010097 0.000013016 -0.000013966 0.000021802 0.000014500 0.000011510 0.000001758 0.000008413 -0.000000828 354.20909999999975 AuxInfo=1/0/N:21,27,13,14,19,26,23,24,12,25,20,22,17,11,16,15,18,10,8,7,9,3,1,4,5,6,2/E:(3,4)(25,26)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1,26.1/rA:48O1OO1O1O1O1N2N2NCCCCCC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s6;;s10;s10;s10;s10;s1s11;s7s15;s3s12s16;s2s4s11;s2;s8;s19;s9s20;s20;s22;s24;s23s25;s25;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s21;s21;s21;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000170137 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H21N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.20909999999975 0 1 AuxInfo=1/0/N:21,27,13,14,19,26,23,24,12,25,20,22,17,11,16,15,18,10,8,7,9,3,1,4,5,6,2/E:(3,4)(25,26)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1,26.1/rA:48O1OO1O1O1O1N2N2NCCCCCC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s6;;s10;s10;s10;s10;s1s11;s7s15;s3s12s16;s2s4s11;s2;s8;s19;s9s20;s20;s22;s24;s23s25;s25;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s21;s21;s21;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26325.inp" -scrdir="/scratch/" chk=000170137-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 000170137 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000370 0.000077 0.144653 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2439.8543533858 312 732 312 99 99 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:21,27,13,14,19,26,23,24,12,25,20,22,17,11,16,15,18,10,8,7,9,3,1,4,5,6,2/E:(3,4)(25,26)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1,26.1/rA:48O1OO1O1O1O1N2N2NCCCCCC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s6;;s10;s10;s10;s10;s1s11;s7s15;s3s12s16;s2s4s11;s2;s8;s19;s9s20;s20;s22;s24;s23s25;s25;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s21;s21;s21;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.179910 0.000000 4.467365 6.436537 0.000000 3.461367 2.327921 6.243024 0.000000 7.003118 8.707913 7.362018 10.166601 0.000000 4.804186 6.445085 5.906285 7.895470 2.285463 0.000000 2.780059 5.398593 2.739858 5.826340 5.317721 3.556882 0.000000 3.772051 6.091971 3.378573 6.866470 4.135498 2.614737 1.291501 0.000000 5.766717 7.670398 6.220130 8.989515 1.294790 1.292837 4.043993 2.906923 0.000000 3.529423 3.771787 3.625514 3.045717 9.141537 7.077652 4.340370 5.327174 7.951070 0.000000 2.468804 2.374284 4.189100 2.497710 8.223155 6.033070 3.875013 4.765044 7.058390 1.574627 0.000000 4.127623 4.847373 2.450572 4.557647 8.497501 6.651836 3.860067 4.643909 7.357413 1.564540 2.524847 0.000000 4.850383 4.123516 4.889773 3.252172 10.398316 8.329718 5.831791 6.733158 9.259967 1.549261 2.555863 2.524670 0.000000 3.605515 4.538581 3.797523 3.120220 9.738853 7.697541 4.560418 5.745617 8.481818 1.551791 2.589438 2.545824 2.541919 0.000000 1.247771 3.058408 3.619294 3.397228 7.017426 4.835818 2.496028 3.472498 5.791161 2.550413 1.543374 2.962302 3.916406 3.029442 0.000000 2.457882 4.369066 2.455522 4.820846 6.161757 4.202671 1.481362 2.289583 4.945717 3.049876 2.576765 2.597795 4.462272 3.644248 1.545690 0.000000 3.592353 5.223302 1.252119 5.162671 7.280565 5.541800 2.486205 3.271822 6.105446 2.578064 2.973067 1.521313 3.905796 3.089650 2.561826 1.560595 0.000000 2.796568 1.389235 5.621801 1.250463 9.095154 6.825773 5.010460 5.925449 7.952613 2.627361 1.529973 3.938420 3.072579 3.204191 2.514697 3.906645 4.446619 0.000000 4.161287 1.499253 7.842334 2.767387 9.659343 7.421074 6.648445 7.344536 8.673697 5.054763 3.776357 6.267437 5.232678 5.597736 4.359440 5.758583 6.653101 2.455353 0.000000 4.760410 7.346302 4.206429 8.042749 3.647206 2.827342 2.301740 1.431160 2.512534 6.590292 6.088398 5.885487 8.045713 6.807906 4.699646 3.613687 4.419468 7.178376 8.508742 0.000000 4.953983 2.425797 8.674222 4.253206 9.346376 7.227156 7.201923 7.670525 8.512660 6.193775 4.773075 7.211258 6.394804 6.903043 5.175079 6.402822 7.481542 3.719521 1.524290 8.791437 0.000000 5.719374 8.092743 5.542105 9.063814 2.375812 2.374885 3.552399 2.479243 1.475687 7.791912 7.125831 7.101779 9.203837 8.111877 5.749751 4.750397 5.691480 8.130075 9.169209 1.422093 9.233677 0.000000 5.333422 8.180800 4.095800 8.522214 4.798490 4.227169 2.838459 2.477835 3.793879 6.922034 6.685621 6.167686 8.416828 6.873624 5.303349 4.217394 4.646518 7.804717 9.346514 1.418688 9.795803 2.433792 0.000000 6.944331 9.449169 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4.055013 5.247042 3.768736 10.234395 8.206163 6.088903 6.823917 9.172211 2.210597 2.770957 2.799579 1.106806 3.518510 4.204282 4.632093 4.197142 3.326372 5.206949 8.202576 6.173087 9.260236 8.718527 10.588373 10.995517 10.114684 12.481797 2.543602 3.193338 2.514942 1.793914 0.000000 5.684350 5.223091 4.963377 4.158469 11.071162 9.085722 6.373257 7.281326 9.929694 2.190756 3.520988 2.737583 1.105467 2.802817 4.729198 5.066343 4.192083 4.121994 6.305270 8.538201 7.492070 9.759088 8.769953 10.991969 11.175933 10.120804 12.606286 3.762615 2.545935 2.997369 1.785004 1.788938 0.000000 3.087153 4.819780 3.298810 3.630809 9.062424 7.086491 3.786312 5.036037 7.782692 2.223107 2.866844 2.811576 3.524101 1.106419 2.698664 3.176542 2.764157 3.593390 5.891652 5.964267 7.120317 7.295605 5.929779 8.373902 8.355022 7.205590 9.724409 3.845566 3.105565 3.849959 3.806588 4.396878 3.814029 0.000000 3.718623 4.268705 4.848251 2.400591 10.337999 8.211069 5.253925 6.468954 9.075654 2.193013 2.844034 3.511246 2.798651 1.101539 3.414876 4.376805 4.084141 2.887488 5.081474 7.518997 6.497809 8.776802 7.626279 9.931743 10.017301 8.921946 11.410357 3.859867 3.782877 4.355299 2.570873 3.808247 3.182485 1.785195 0.000000 4.656671 5.548710 3.917386 4.020490 10.481418 8.531900 5.249079 6.401466 9.232644 2.188004 3.544342 2.782474 2.767305 1.105212 4.025813 4.380697 3.468627 4.203771 6.595349 7.403609 7.922535 8.759207 7.318226 9.843527 9.783981 8.580139 11.133330 4.351635 2.539777 3.769525 3.080787 3.799393 2.571507 1.783274 1.795076 0.000000 3.119706 4.353598 3.054041 5.251732 5.738750 3.808014 2.156208 2.370164 4.630370 3.495534 2.841763 2.899550 4.680614 4.432877 2.161860 1.116333 2.154245 4.170037 5.786052 3.799881 6.217603 4.707780 4.662043 6.065141 6.645703 6.024037 8.153488 2.562108 3.884243 2.780808 5.400062 4.582159 5.339114 4.149054 5.142126 5.149255 0.000000 3.893725 2.116226 7.915504 2.699994 9.741315 7.502047 6.578679 7.365520 8.710894 5.278201 4.051304 6.553795 5.636314 5.526563 4.376505 5.867320 6.798108 2.681991 1.104370 8.418817 2.201205 9.104696 9.162289 10.360466 10.975863 10.398361 12.392102 4.437758 7.445260 6.755778 5.079507 5.805664 6.666529 5.690840 4.902588 6.549934 6.073955 0.000000 4.957390 2.120988 8.320483 2.719493 10.659159 8.413478 7.428462 8.183300 9.663222 5.190594 4.148703 6.510060 5.053767 5.726243 5.019956 6.416739 7.116301 2.731025 1.105003 9.398165 2.202352 10.126187 10.184636 11.458823 12.114103 11.500246 13.581634 4.276160 7.335125 6.522092 4.381797 5.015882 6.073032 6.200287 5.108478 6.623734 6.453288 1.792745 0.000000 5.821987 3.398543 9.705232 4.900647 10.177791 8.108675 8.180287 8.663614 9.383426 7.139453 5.766877 8.236359 7.271150 7.743214 6.160016 7.440675 8.521290 4.583103 2.163253 9.728689 1.105214 10.127785 10.719185 11.398929 12.256847 11.915952 13.657356 5.693066 9.208955 8.134011 6.774633 7.085654 8.351459 7.969506 7.228983 8.753579 7.297861 2.550417 2.554847 0.000000 5.488201 2.685191 8.786804 4.681021 9.445799 7.382272 7.488764 7.863396 8.674472 6.271086 4.900066 7.178672 6.307393 7.188370 5.477955 6.560187 7.564512 4.016747 2.179902 9.060404 1.103458 9.474848 10.127133 10.819119 11.728615 11.385585 13.179285 4.522243 8.168497 6.879700 6.001083 5.901165 7.392215 7.499796 6.876432 8.155746 6.211363 3.116030 2.549939 1.790550 0.000000 4.543767 2.674047 8.395913 4.663443 8.392922 6.319671 6.639623 7.001732 7.595070 6.335232 4.809400 7.209465 6.774766 7.022412 4.887186 6.015824 7.257418 3.976094 2.176098 8.034155 1.102979 8.369411 9.092237 9.643788 10.544033 10.265840 11.945317 4.666615 8.258612 7.092661 6.520270 6.577222 7.878641 7.076738 6.717639 8.087856 5.808179 2.546728 3.114113 1.790505 1.790387 0.000000 5.002591 7.897177 3.301397 7.969819 5.754222 4.889686 2.578477 2.680281 4.667488 6.231011 6.196088 5.480545 7.724025 6.043625 4.893117 3.830968 3.982176 7.348527 9.095984 2.159541 9.705174 3.418602 1.094588 3.918915 3.466629 2.189035 4.745790 6.573479 5.804883 6.052826 8.390944 8.121764 7.992786 5.083396 6.832155 6.396911 4.468692 8.893913 9.856486 10.640045 10.048615 9.099732 0.000000 7.731031 10.078371 7.528917 11.129412 2.433058 3.891619 5.676232 4.628913 2.645346 9.945123 9.258965 9.223537 11.356796 10.221720 7.867573 6.905072 7.797452 10.205013 11.057104 3.445506 10.976107 2.154750 3.918258 1.094105 2.192267 3.439996 2.783383 9.217798 9.862622 9.320918 11.998906 11.393044 11.900770 9.361918 10.870884 10.846005 6.821995 10.953424 12.060960 11.796853 11.229495 10.026830 5.012221 0.000000 7.230823 10.222574 5.658951 10.353485 6.078352 6.086938 4.916416 4.637987 5.367984 8.743057 8.673271 7.958678 10.233962 8.464181 7.301705 6.274628 6.464612 9.758949 11.334834 3.440364 11.829903 3.893787 2.165789 3.426862 2.178016 1.096035 2.760436 9.027056 8.199710 8.488882 10.893281 10.630206 10.461926 7.455882 9.206636 8.751483 6.787066 11.050852 12.166186 12.709940 12.222732 11.107358 2.518006 4.351629 0.000000 9.194361 11.927028 8.638029 12.626466 5.002407 6.215291 7.099480 6.320203 5.066044 11.406697 10.917737 10.680055 12.899007 11.383467 9.446727 8.502089 9.169813 11.860609 12.877121 4.907854 12.962059 4.113192 4.605921 2.732846 2.178812 3.417531 1.103626 11.066852 11.156113 10.972839 13.524906 13.103678 13.327706 10.399061 12.031334 11.884622 8.677143 12.616562 13.868024 13.744554 13.337772 12.027571 5.564342 2.574822 3.730029 0.000000 9.492186 12.207084 8.067410 12.815381 5.422327 6.613097 7.055782 6.236455 5.433189 11.197137 10.909486 10.267058 12.641655 11.218110 9.529217 8.372323 8.774108 12.025698 13.307666 4.877829 13.485815 4.313912 4.368542 3.045089 2.171649 3.117973 1.107187 11.010511 10.609114 10.526935 13.376228 12.826309 12.948097 10.276637 11.991248 11.585366 8.516347 13.134357 14.235329 14.358024 13.768701 12.622303 5.218418 3.164272 3.248971 1.779350 0.000000 9.051966 11.992183 8.000049 12.372496 6.133700 6.903061 6.863165 6.311335 5.879691 10.986525 10.718853 10.229065 12.493720 10.778144 9.266488 8.290122 8.711338 11.718726 13.001569 4.900718 13.292249 4.603819 4.099804 3.433878 2.177466 2.706562 1.103481 10.993265 10.558335 10.659207 13.130595 12.817791 12.803066 9.754786 11.460002 11.149579 8.647214 12.687396 13.928228 14.106781 13.707086 12.439706 4.817208 3.795674 2.484564 1.787977 1.781331 0.000000 C18H21N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:21,27,13,14,19,26,23,24,12,25,20,22,17,11,16,15,18,10,8,7,9,3,1,4,5,6,2/E:(3,4)(25,26)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1,25.1,26.1/rA:48O1OO1O1O1O1N2N2NCCCCCC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s6;;s10;s10;s10;s10;s1s11;s7s15;s3s12s16;s2s4s11;s2;s8;s19;s9s20;s20;s22;s24;s23s25;s25;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s19;s19;s21;s21;s21;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3135591 0.0887490 0.0751780 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= 20910 NPrTT= 107583 LenC2= 16344 LenP2D= 49540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1311.62259235401 -1311.57570011411 0.046892239896 -1300.98569097751 10.590009136603 -1311.61658597954 -10.630895002035 -1312.11643799137 -0.499852011829 -1311.57111343239 0.545324558982 -1312.20923204802 -0.638118615625 -1312.28838067397 -0.079148625950 -1312.32598605493 -0.037605380961 -1312.33630271458 -0.010316659655 -1312.33712942976 -0.000826715177 -1312.33735821526 -0.000228785501 -1312.33737654593 -0.000018330668 -1312.33738095279 -0.000004406858 -1312.33742757864 -0.000046625858 -1312.33741566685 0.000011911790 -1312.33743530815 -0.000019641298 -1312.33743783899 -0.000002530838 -1312.33743881930 -0.000000980306 -1312.33743898412 -0.000000164827 -1312.33743905916 -0.000000075033 -1312.33743906000 -0.000000000842 -1312.33743906018 -0.000000000178 -1312.33743906026 -0.000000000084 -1312.33743906031 -0.000000000046 -1312.33743906 25 1.306354703916e+03 -7.945543243623e+03 2.886996747261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 8.64D+02 1.19D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.28D+03 1.25D+01. 144 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 2.51D+00 1.36D-01. 144 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.72D-03 3.15D-03. 108 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.06D-07 4.75D-05. 17 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.26D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.99D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 704 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.887 5.797 249.172 -11.883 19.461 169.275 641.619 29.367 488.210 8.902 72.844 339.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7513.200S Thu Sep 7 01:17:37 2017 -18.81349 -18.80056 -18.79630 -18.78693 -18.78398 -18.77167 -14.20802 -14.07497 -14.06782 -10.04113 -10.02197 -10.02089 -9.98258 -9.97321 -9.96689 -9.96098 -9.95463 -9.94950 -9.94825 -9.93896 -9.93713 -9.93645 -9.93034 -9.91277 -9.90119 -9.89772 -9.89109 -1.10594 -1.01780 -0.99155 -0.98216 -0.97195 -0.95017 -0.94023 -0.82912 -0.79997 -0.76823 -0.74901 -0.72203 -0.71996 -0.69076 -0.68171 -0.65365 -0.64830 -0.63387 -0.60354 -0.58871 -0.56852 -0.54456 -0.53367 -0.52792 -0.51374 -0.49191 -0.49078 -0.47410 -0.47052 -0.46327 -0.46049 -0.45753 -0.43584 -0.43533 -0.43326 -0.42740 -0.41692 -0.41489 -0.41141 -0.40587 -0.39686 -0.39446 -0.38785 -0.38285 -0.37221 -0.37075 -0.36631 -0.35883 -0.35431 -0.35293 -0.35065 -0.34741 -0.34662 -0.34280 -0.33559 -0.32868 -0.32488 -0.32086 -0.31740 -0.31286 -0.30842 -0.30388 -0.26595 -0.26425 -0.26378 -0.25455 -0.24868 -0.23858 -0.23658 -0.23220 -0.22296 -0.19775 -0.13844 -0.11766 -0.09862 -0.08287 -0.05988 -0.05777 -0.04330 0.04598 0.05034 0.05952 0.06308 0.07698 0.08269 0.08337 0.08760 0.09733 0.10019 0.10489 0.10586 0.11174 0.12014 0.12286 0.12692 0.13081 0.13559 0.13739 0.14377 0.14682 0.14976 0.15300 0.15605 0.15807 0.16302 0.16635 0.17149 0.17440 0.17599 0.18279 0.18673 0.18729 0.19117 0.19524 0.19863 0.20776 0.21037 0.21937 0.22696 0.22762 0.23133 0.23564 0.24554 0.25103 0.25357 0.25974 0.26381 0.26743 0.27093 0.27303 0.27651 0.28602 0.28726 0.29646 0.29901 0.29995 0.30557 0.31375 0.31779 0.32228 0.33548 0.34159 0.34796 0.34894 0.35820 0.36088 0.36513 0.36763 0.37152 0.37957 0.38228 0.38665 0.39310 0.39653 0.40199 0.40779 0.41314 0.42570 0.42839 0.44467 0.44824 0.45270 0.45571 0.46849 0.47193 0.47747 0.48206 0.48574 0.49068 0.49694 0.50261 0.51012 0.52485 0.52860 0.53040 0.53997 0.54316 0.55965 0.56611 0.58604 0.59816 0.59931 0.60174 0.61135 0.62023 0.62210 0.63608 0.65951 0.66977 0.67600 0.69217 0.70785 0.71421 0.72667 0.73727 0.75262 0.76278 0.77450 0.79112 0.80254 0.81871 0.82640 0.83444 0.84562 0.85286 0.85852 0.87646 0.88271 0.89157 0.90002 0.90320 0.92365 0.93638 0.95084 0.95638 0.96292 0.97290 0.98457 0.99468 0.99941 1.01211 1.02643 1.03968 1.04526 1.05429 1.06170 1.06794 1.07656 1.07952 1.08130 1.08610 1.09739 1.11803 1.12892 1.13806 1.15906 1.16503 1.17515 1.19961 1.24319 1.25111 1.26298 1.27224 1.28245 1.30263 1.32086 1.35555 1.38865 1.41192 1.44454 1.45836 1.50644 1.56287 1.66790 1.67482 1.69963 1.73005 1.76456 22.25587 22.35399 22.47796 22.48848 22.52050 22.52223 22.55887 22.56419 22.61086 22.61278 22.62010 22.63819 22.64607 22.64701 22.66643 22.67179 22.67969 22.75489 31.34192 31.39153 31.52857 41.45216 41.50714 41.51333 41.52433 41.54757 41.55448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.129880 -0.262403 -0.162452 -0.227288 -0.212406 -0.181357 -0.035066 -0.051897 0.014498 0.279891 -0.315196 -0.574245 -0.735055 -0.736659 0.129262 -0.344754 0.159303 0.217267 -0.220377 0.123339 -0.672203 0.265355 -0.276936 -0.501625 0.490385 -0.389225 -0.799262 0.266305 0.263634 0.238818 0.259752 0.208470 0.218404 0.232942 0.277326 0.211100 0.299192 0.238999 0.225612 0.213099 0.226679 0.240800 0.282148 0.288136 0.244850 0.236343 0.245969 0.230411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N N N C C C C C C C C C C C C C C C C C C -0.129880 -0.262403 -0.162452 -0.227288 -0.212406 -0.181357 -0.035066 -0.051897 0.014498 0.279891 -0.048891 -0.071793 -0.048428 -0.015291 0.129262 -0.045562 0.159303 0.217267 0.244233 0.123339 0.008375 0.265355 0.005212 -0.213489 0.490385 -0.144375 -0.086539 0.00000 -1.70970100e-01 -1.02550804e+00 3.33738800e-01 3.58887246e+02 5.79665655e+00 2.49171936e+02 -1.18829704e+01 1.94613389e+01 1.69274724e+02 -4.8007 -0.0008 0.0004 0.0008 1.9603 5.0425 12.2785 17.9092 26.5649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2128 17.7797 26.5427 31.1276 34.0941 50.1243 56.4950 61.8189 67.3756 79.8970 92.5525 116.3164 119.2768 135.4531 146.7453 166.9830 185.9624 206.3256 214.7417 220.1456 233.9366 243.3162 253.2328 260.2380 280.8505 305.9839 317.5906 329.1872 340.9318 362.6073 369.9193 374.5594 376.5422 401.0507 429.0564 438.3964 451.7387 460.1261 494.7583 551.2773 562.3016 583.6318 592.8716 600.0672 644.9156 661.4391 668.3376 695.7861 732.9474 740.1925 748.2057 792.5553 798.2623 810.1216 826.2536 838.1716 852.3991 877.0490 900.5226 915.6150 920.3334 928.5776 941.2548 950.1029 975.5173 984.5610 1004.6581 1010.6362 1018.8400 1034.0756 1044.2519 1049.0669 1066.6387 1100.9789 1106.5079 1115.4947 1135.8949 1141.8432 1148.0716 1163.9730 1188.3422 1192.7639 1204.4385 1210.0934 1222.8622 1226.7299 1250.3200 1264.2047 1270.5983 1279.9118 1292.1525 1311.3986 1349.9365 1358.5936 1371.8808 1382.6288 1401.6888 1401.7061 1406.8618 1419.0358 1433.1341 1448.7478 1461.4642 1463.0612 1468.4314 1473.5312 1474.2234 1477.3708 1480.7620 1482.9924 1486.0118 1496.6221 1564.9705 1614.9707 1620.7131 1641.3352 1657.6413 2907.1418 2964.7554 2976.7460 2980.4917 2981.7361 2983.9286 2997.3447 3013.8842 3064.4731 3065.4707 3068.3697 3073.3740 3074.3072 3093.9318 3094.9258 3096.4973 3110.5690 3110.7696 3138.4992 3166.4654 3169.3149 6.8355 4.3188 5.4930 1.1031 3.0926 8.1635 5.0633 5.4770 5.3322 4.8924 5.0656 3.4385 5.0140 4.6919 5.9134 5.2422 2.4606 1.8150 3.6768 2.8627 2.4367 3.0401 1.0646 1.8667 3.0438 5.2715 5.1002 5.4810 3.8503 4.0208 4.9902 4.5336 3.4581 4.5439 4.7985 3.2042 4.9319 4.2790 4.4318 4.6145 4.4060 4.8715 5.5353 6.5205 5.8140 6.8948 5.1105 5.6037 7.5239 5.5520 5.2760 4.3884 1.1094 3.8436 3.2341 1.8438 2.2019 3.5899 4.3227 1.4165 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