Gaussian 09 GINC-KIMIK2034 CBGUSER 000078687 EM64L-G09RevD.01 12-Jun-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 472.2040999999997 0 1 AuxInfo=1/0/N:30,27,28,22,23,29,26,24,19,25,13,14,20,18,12,21,10,11,17,15,16,1,9,8,3,4,5,6,7,2/E:(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.1,29.1/rA:45BrSO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;;s13;s3s10s13;s4s11s14;s9s11;s8;s12;s1s17s19;s2s18;s13;s14;s18;s24;s21;s22;s23s27;s25s26;s25;s8;s19;s22;s23;s24;s26;s27;s29;s28;s9;s9;s30;s30;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3584.inp" -scrdir="/scratch/" chk=000078687.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 000078687 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 79 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 17 18 18 19 19 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 30 20 5 6 7 21 15 16 45 12 18 31 17 40 41 11 12 15 16 17 19 14 15 22 16 23 20 21 24 20 32 26 27 33 28 34 25 35 29 30 29 36 28 37 39 38 42 43 44 1.9014 1.6337 1.454 1.4531 1.7513 1.2246 1.2246 0.9861 1.4139 1.406 1.0146 1.4168 1.0119 1.0094 1.3965 1.4001 1.4773 1.4771 1.4001 1.3951 1.3965 1.4772 1.4001 1.4771 1.4001 1.3951 1.3983 1.398 1.3935 1.0874 1.395 1.3953 1.0866 1.3952 1.0867 1.3949 1.0874 1.3947 1.4912 1.3948 1.0858 1.3934 1.0861 1.0862 1.0868 1.0946 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 2 12 12 18 17 17 40 11 11 12 10 10 16 8 8 10 14 14 15 13 13 16 3 3 10 4 4 11 9 9 11 8 8 21 12 12 20 1 1 17 2 2 18 13 13 27 14 14 28 18 18 25 24 24 29 21 21 29 22 22 28 23 23 27 25 25 26 25 25 25 42 42 43 2 2 2 2 2 2 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 6 7 21 7 21 21 45 18 31 31 40 41 41 12 15 15 16 17 17 10 19 19 15 22 22 16 23 23 10 13 13 11 14 14 11 20 20 21 24 24 20 32 32 17 19 19 18 26 26 27 33 33 28 34 34 25 35 35 29 30 30 29 36 36 28 37 37 27 39 39 26 38 38 42 43 44 43 44 44 107.0999 108.2241 105.0451 120.8781 107.8005 106.7499 115.4089 132.5166 113.4756 114.0077 119.3573 121.3018 119.3408 119.9172 120.4769 119.6059 120.4786 119.9111 119.6103 123.1222 116.8972 119.9806 120.4785 119.9188 119.6027 120.4799 119.9152 119.6048 122.3443 118.6159 119.0397 122.6033 118.3504 119.0463 121.6944 118.3183 119.9873 121.2695 119.1936 119.5369 120.1053 120.9293 118.9326 122.2055 117.696 120.0985 121.1611 118.6189 120.22 119.9784 121.4802 118.5414 119.9817 121.4997 118.5186 120.2352 121.0141 118.7302 120.001 119.9883 120.0107 120.0036 121.914 118.0824 120.1025 119.9421 119.9554 120.1033 119.9406 119.9561 120.0033 120.7321 119.2644 110.0666 111.4692 110.859 108.4499 108.8655 107.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 21 5 5 6 6 7 7 18 18 31 31 12 12 31 31 40 40 41 41 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 16 16 8 8 10 10 15 15 22 22 14 14 22 22 14 14 15 15 13 13 23 23 13 13 16 16 9 9 11 11 8 8 24 24 8 8 21 21 12 12 32 32 2 2 18 18 13 13 33 33 14 14 34 34 18 18 35 35 24 24 30 30 24 24 24 29 29 29 21 21 36 36 22 22 37 37 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 5 5 5 21 21 21 21 21 21 12 12 12 12 18 18 18 18 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 16 16 16 16 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 29 29 29 29 30 30 30 30 30 30 29 29 29 29 28 28 28 28 45 45 45 18 26 18 26 18 26 10 19 10 19 21 24 21 24 11 20 11 20 16 17 16 17 8 19 8 19 3 13 3 13 4 14 4 14 9 20 9 20 20 32 20 32 16 23 16 23 3 10 3 10 27 33 27 33 4 11 4 11 28 34 28 34 1 19 1 19 2 26 2 26 25 35 25 35 1 17 1 17 29 36 29 36 28 37 28 37 27 39 27 39 29 30 29 30 26 38 26 38 42 43 44 42 43 44 25 38 25 38 23 39 23 39 -52.9753 175.2199 61.4739 70.0924 -110.0077 -175.9483 3.9516 -44.6841 135.2158 150.0047 -29.9633 -30.073 149.959 149.9073 -30.0438 -30.0147 150.0343 -179.9542 0.0368 -0.0448 179.9462 179.9907 -0.0043 -0.0026 -179.9976 -179.9662 0.0009 0.0272 179.9943 -179.9225 0.0033 0.0842 -179.99 179.9911 -0.0036 -0.0139 179.9914 179.998 0.0071 0.0029 -179.9879 179.9689 -2.1361 -0.0002 177.8948 -0.009 179.9803 -179.9845 0.0049 179.9312 0.0026 -0.0932 179.9782 -0.0127 179.9944 -179.9884 0.0188 -179.9854 0.0096 0.0253 -179.9798 0.0046 179.9975 179.9941 -0.0131 0.0007 -179.9976 179.9918 -0.0065 -0.0509 -179.9493 179.9 0.0017 179.9462 -1.7254 -0.0057 178.3226 -179.9954 0.003 2.0678 -177.9338 -179.8936 0.2058 0.0073 -179.8933 0.011 179.9999 -179.9959 -0.0071 -0.0063 179.9986 -179.9994 0.0055 0.0008 -179.9692 -178.3654 1.6645 0.0081 -179.898 179.9782 0.0721 81.5314 -158.09 -38.9714 -98.4387 21.9399 141.0585 -0.0122 179.8953 179.8922 -0.2003 -0.0015 179.9936 -179.9903 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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= 22791 NPrTT= 116580 LenC2= 18683 LenP2D= 56984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 1.11D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00656 0.00949 0.01074 0.01367 0.01452 0.01486 0.01512 0.01646 0.01649 0.01716 0.01748 0.01794 0.01853 0.01875 0.01887 0.01971 0.02065 0.02112 0.02118 0.02120 0.02131 0.02142 0.02144 0.02153 0.02155 0.02160 0.02161 0.02165 0.02166 0.02180 0.02275 0.02496 0.03107 0.03582 0.04133 0.06806 0.07144 0.07324 0.08512 0.09564 0.11699 0.12447 0.13719 0.15079 0.15830 0.15944 0.15987 0.15994 0.16000 0.16000 0.16001 0.16003 0.16008 0.16017 0.16088 0.16154 0.16508 0.17610 0.18349 0.20643 0.21826 0.22000 0.22401 0.22618 0.22979 0.23321 0.23603 0.24213 0.24351 0.24546 0.24852 0.24996 0.25007 0.25033 0.25141 0.25152 0.25505 0.26008 0.28669 0.30154 0.32158 0.33552 0.34195 0.34216 0.34273 0.34302 0.34993 0.35115 0.35179 0.35182 0.35202 0.35224 0.35257 0.35283 0.35524 0.36258 0.37617 0.39159 0.40907 0.41903 0.42111 0.43036 0.43315 0.43781 0.44392 0.44873 0.45216 0.45475 0.45637 0.45731 0.45869 0.46023 0.46058 0.46188 0.46375 0.46432 0.46564 0.47000 0.48929 0.51454 0.54160 0.59320 0.63725 0.78126 0.89726 0.92006 0.93160 1.11867 RFO step: Lambda=-9.29547235D-08. 1 2 3 0.00180841 0.00000214 0.00000000 0.00000051 0.00000004 0.00000004 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 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 3.70580 3.49110 3.04538 3.06287 3.56499 2.46525 2.45038 1.90861 2.61865 2.66184 1.99095 2.58203 1.92630 1.96367 2.73297 2.72470 2.77426 2.78179 2.72550 2.71165 2.69191 2.78991 2.68286 2.80316 2.67963 2.72870 2.68483 2.68880 2.61405 2.06234 2.64920 2.65805 2.06674 2.65950 2.06724 2.67353 2.06892 2.68455 2.86699 2.66271 2.06905 2.68415 2.06929 2.06956 2.06954 2.09181 2.08671 2.08451 1.86501 1.89768 1.73722 2.10841 1.87330 1.94450 1.89214 2.26249 1.93494 2.08546 2.10050 2.01790 2.16423 2.08883 2.09707 2.09686 2.10632 2.10736 2.06947 2.08716 2.11899 2.07609 2.10350 2.08974 2.08994 2.10954 2.08914 2.08450 2.12355 2.07808 2.08156 2.13544 2.08007 2.06768 2.12436 2.11664 2.04206 2.08895 2.15675 2.03424 2.10393 2.08793 2.09059 2.07245 2.06519 2.14550 2.10334 2.02940 2.14991 2.09755 2.06601 2.11962 2.09803 2.06082 2.12433 2.12621 2.07393 2.08145 2.07961 2.10191 2.10163 2.07237 2.08409 2.12670 2.09556 2.09409 2.09353 2.09635 2.09431 2.09253 2.10374 2.09144 2.08798 1.93238 1.94387 1.95190 1.86944 1.87635 1.88646 2.43234 0.13039 -1.90475 1.17239 -2.00336 3.11195 -0.06380 -0.82702 2.28042 3.09573 -0.09297 -0.07281 3.02168 2.48600 -0.74513 -0.62666 2.42539 3.11103 -0.01250 0.00381 -3.11973 3.12932 -0.02096 -0.04330 3.08961 -3.11850 0.06904 0.05412 -3.04153 -3.10711 0.03354 0.00332 -3.13923 -3.11675 0.02594 0.03334 -3.10714 3.12448 -0.03443 -0.02562 3.09865 3.12701 -0.05593 -0.06140 3.03885 -0.01023 3.13729 3.13528 -0.00038 3.13386 -0.00681 -0.01165 3.13087 -0.00017 3.13928 -3.13787 0.00158 -3.13956 0.00097 -0.00388 3.13664 0.00062 3.13997 -3.13513 0.00422 0.03698 -3.11505 -3.08737 0.04378 -0.12496 3.05323 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0.00000 -0.00014 -0.00007 0.00006 0.00015 -0.00005 0.00004 -0.00007 -0.00016 0.00003 -0.00005 0.00002 -0.00005 0.00000 -0.00006 -0.00001 0.00000 -0.00009 -0.00009 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00005 0.00003 0.00003 0.00000 0.00006 0.00000 0.00006 0.00069 0.00069 0.00067 0.00069 0.00069 0.00068 0.00007 0.00001 0.00006 0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 -0.00013 0.00007 -0.00005 -0.00009 0.00001 -0.00003 0.00008 -0.00002 0.00014 -0.00014 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00005 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00010 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00006 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00007 -0.00011 0.00020 0.00001 -0.00010 0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00006 0.00001 0.00005 0.00000 0.00005 -0.00005 0.00005 -0.00009 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00008 -0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00002 -0.00007 -0.00006 0.00011 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00008 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00001 -0.00007 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00012 -0.00012 -0.00032 0.00001 -0.00037 -0.00004 -0.00040 -0.00007 0.00158 0.00159 0.00094 0.00095 -0.00094 -0.00116 -0.00025 -0.00048 -0.00020 -0.00009 -0.00032 -0.00022 0.00031 0.00018 0.00016 0.00003 -0.00013 -0.00015 0.00001 0.00000 -0.00048 -0.00018 -0.00063 -0.00033 0.00008 -0.00008 0.00021 0.00005 0.00001 -0.00010 -0.00012 -0.00022 0.00002 0.00023 0.00004 0.00024 -0.00003 0.00002 -0.00007 -0.00002 0.00041 0.00011 0.00044 0.00015 -0.00001 0.00003 -0.00005 0.00000 -0.00014 0.00001 -0.00019 -0.00004 0.00003 0.00002 0.00008 0.00007 -0.00012 -0.00011 -0.00001 -0.00001 0.00013 -0.00022 0.00035 0.00000 0.00012 0.00029 -0.00011 0.00006 0.00004 0.00004 -0.00016 -0.00017 -0.00017 -0.00033 0.00017 0.00001 0.00003 0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00012 -0.00020 0.00013 0.00008 0.00021 0.00015 0.00127 0.00126 0.00124 0.00120 0.00118 0.00116 -0.00024 -0.00018 -0.00007 -0.00001 -0.00002 -0.00001 -0.00006 -0.00005 0.00002 -0.00055 0.00018 0.00001 0.00002 0.00013 0.00000 0.00011 -0.00008 0.00014 -0.00012 -0.00003 0.00000 0.00001 0.00003 0.00006 -0.00006 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00015 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00027 0.00026 0.00019 -0.00016 -0.00019 0.00022 0.00003 0.00004 -0.00008 0.00001 0.00001 -0.00003 0.00002 -0.00007 0.00000 0.00007 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00009 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00015 -0.00001 0.00015 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00005 0.00006 -0.00010 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00004 0.00008 -0.00006 0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00007 0.00000 -0.00007 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00141 0.00162 0.00119 -0.00034 -0.00010 -0.00062 -0.00037 -0.00081 -0.00057 0.00216 0.00238 0.00112 0.00135 -0.00181 -0.00192 -0.00070 -0.00081 -0.00015 -0.00012 -0.00023 -0.00020 0.00038 0.00022 0.00031 0.00015 -0.00009 -0.00031 -0.00002 -0.00024 -0.00070 -0.00044 -0.00078 -0.00051 0.00004 -0.00007 0.00019 0.00009 0.00001 -0.00002 -0.00015 -0.00018 -0.00002 0.00020 0.00021 0.00042 -0.00010 -0.00009 -0.00003 -0.00002 0.00060 0.00034 0.00053 0.00027 -0.00001 0.00001 0.00005 0.00008 -0.00014 -0.00004 -0.00015 -0.00005 0.00003 0.00002 0.00005 0.00004 -0.00018 -0.00011 -0.00015 -0.00008 0.00019 -0.00007 0.00030 0.00004 0.00005 0.00013 -0.00007 0.00001 0.00006 -0.00001 -0.00016 -0.00023 -0.00017 -0.00033 0.00008 -0.00008 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00008 -0.00009 -0.00016 0.00013 0.00014 0.00021 0.00021 0.00196 0.00195 0.00192 0.00189 0.00187 0.00184 -0.00017 -0.00017 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00002 3.70581 3.49055 3.04556 3.06288 3.56502 2.46538 2.45037 1.90872 2.61857 2.66198 1.99083 2.58200 1.92630 1.96367 2.73300 2.72476 2.77421 2.78182 2.72549 2.71163 2.69192 2.78986 2.68287 2.80316 2.67963 2.72875 2.68479 2.68865 2.61403 2.06236 2.64919 2.65805 2.06675 2.65951 2.06724 2.67358 2.06895 2.68453 2.86699 2.66275 2.06905 2.68416 2.06929 2.06956 2.06954 2.09181 2.08673 2.08450 1.86474 1.89794 1.73741 2.10825 1.87311 1.94473 1.89216 2.26253 1.93486 2.08547 2.10051 2.01787 2.16426 2.08877 2.09707 2.09693 2.10631 2.10741 2.06944 2.08715 2.11896 2.07614 2.10349 2.08974 2.08994 2.10953 2.08913 2.08451 2.12360 2.07799 2.08160 2.13543 2.08008 2.06768 2.12438 2.11663 2.04205 2.08880 2.15674 2.03439 2.10394 2.08790 2.09061 2.07244 2.06521 2.14550 2.10339 2.02946 2.14981 2.09755 2.06603 2.11961 2.09803 2.06081 2.12434 2.12617 2.07390 2.08153 2.07955 2.10194 2.10167 2.07235 2.08411 2.12670 2.09556 2.09407 2.09356 2.09635 2.09429 2.09254 2.10380 2.09144 2.08791 1.93242 1.94386 1.95190 1.86942 1.87637 1.88644 2.43375 0.13201 -1.90356 1.17205 -2.00346 3.11133 -0.06418 -0.82783 2.27986 3.09788 -0.09059 -0.07169 3.02302 2.48419 -0.74705 -0.62736 2.42459 3.11088 -0.01263 0.00358 -3.11993 3.12970 -0.02074 -0.04299 3.08976 -3.11859 0.06873 0.05410 -3.04176 -3.10781 0.03310 0.00254 -3.13974 -3.11671 0.02588 0.03354 -3.10706 3.12449 -0.03446 -0.02577 3.09847 3.12699 -0.05573 -0.06120 3.03927 -0.01033 3.13720 3.13525 -0.00040 3.13446 -0.00647 -0.01112 3.13114 -0.00018 3.13929 -3.13782 0.00165 -3.13970 0.00093 -0.00403 3.13659 0.00065 3.14000 -3.13509 0.00426 0.03680 -3.11517 -3.08753 0.04369 -0.12476 3.05316 3.10032 -0.00494 -3.07083 0.00978 -0.01631 3.06430 3.13546 0.00420 0.03506 -3.09621 -3.08772 0.04611 0.01897 -3.13038 0.00052 -3.14124 -3.13888 0.00254 -0.00031 3.14036 -3.13957 0.00109 0.02288 -3.12636 -3.05748 0.07647 -0.00818 3.12534 3.14105 -0.00861 1.80190 -2.40318 -0.29026 -1.34743 0.73067 2.84359 -0.01205 3.13760 3.13750 0.00396 -0.00028 -3.14095 3.14148 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.007070 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.114689e-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 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 17 18 18 19 19 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 30 20 5 6 7 21 15 16 45 12 18 31 17 40 41 11 12 15 16 17 19 14 15 22 16 23 20 21 24 20 32 26 27 33 28 34 25 35 29 30 29 36 28 37 39 38 42 43 44 1.961 1.8474 1.6115 1.6208 1.8865 1.3046 1.2967 1.01 1.3857 1.4086 1.0536 1.3664 1.0194 1.0391 1.4462 1.4418 1.4681 1.4721 1.4423 1.4349 1.4245 1.4764 1.4197 1.4834 1.418 1.444 1.4207 1.4229 1.3833 1.0913 1.4019 1.4066 1.0937 1.4073 1.0939 1.4148 1.0948 1.4206 1.5171 1.409 1.0949 1.4204 1.095 1.0952 1.0952 1.1069 1.1042 1.1031 -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 = -0.0001|-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 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 5 5 5 6 6 7 2 12 12 18 17 17 40 11 11 12 10 10 16 8 8 10 14 14 15 13 13 16 3 3 10 4 4 11 9 9 11 8 8 21 12 12 20 1 1 17 2 2 18 13 13 27 14 14 28 18 18 25 24 24 29 21 21 29 22 22 28 23 23 27 25 25 26 25 25 25 42 42 43 2 2 2 2 2 2 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 6 7 21 7 21 21 45 18 31 31 40 41 41 12 15 15 16 17 17 10 19 19 15 22 22 16 23 23 10 13 13 11 14 14 11 20 20 21 24 24 20 32 32 17 19 19 18 26 26 27 33 33 28 34 34 25 35 35 29 30 30 29 36 36 28 37 37 27 39 39 26 38 38 42 43 44 43 44 44 106.8574 108.7292 99.5355 120.8029 107.332 111.4119 108.4114 129.631 110.8638 119.488 120.3497 115.6171 124.0014 119.6814 120.1534 120.1413 120.6834 120.7428 118.572 119.5852 121.4094 118.9515 120.5215 119.7333 119.7448 120.8675 119.6987 119.433 121.6703 119.0651 119.2645 122.3515 119.1793 118.4692 121.7167 121.2745 117.0012 119.688 123.5729 116.5533 120.5463 119.6297 119.7818 118.7424 118.3267 122.9284 120.5125 116.276 123.1806 120.1807 118.3739 121.4452 120.2084 118.0766 121.7149 121.823 118.8277 119.2582 119.1531 120.4307 120.4148 118.738 119.4095 121.8509 120.0667 119.9826 119.9507 120.1122 119.9949 119.893 120.5352 119.8306 119.6326 110.7175 111.3755 111.8359 107.1111 107.5067 108.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 21 5 5 6 6 7 7 18 18 31 31 12 12 31 31 40 40 41 41 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 16 16 8 8 10 10 15 15 22 22 14 14 22 22 14 14 15 15 13 13 23 23 13 13 16 16 9 9 11 11 8 8 24 24 8 8 21 21 12 12 32 32 2 2 18 18 13 13 33 33 14 14 34 34 18 18 35 35 24 24 30 30 24 24 24 29 29 29 21 21 36 36 22 22 37 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 5 5 5 21 21 21 21 21 21 12 12 12 12 18 18 18 18 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 16 16 16 16 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 29 29 29 29 30 30 30 30 30 30 29 29 29 29 28 28 28 45 45 45 18 26 18 26 18 26 10 19 10 19 21 24 21 24 11 20 11 20 16 17 16 17 8 19 8 19 3 13 3 13 4 14 4 14 9 20 9 20 20 32 20 32 16 23 16 23 3 10 3 10 27 33 27 33 4 11 4 11 28 34 28 34 1 19 1 19 2 26 2 26 25 35 25 35 1 17 1 17 29 36 29 36 28 37 28 37 27 39 27 39 29 30 29 30 26 38 26 38 42 43 44 42 43 44 25 38 25 38 23 39 23 139.3631 7.4708 -109.1342 67.1728 -114.7842 178.3015 -3.6555 -47.3845 130.6585 177.3722 -5.3269 -4.1716 173.1293 142.4375 -42.6925 -35.9052 138.9647 178.249 -0.7164 0.2183 -178.7471 179.297 -1.2008 -2.4807 177.0215 -178.6766 3.9559 3.1008 -174.2667 -178.0241 1.9214 0.19 -179.8644 -178.5768 1.4865 1.9104 -178.0263 179.0195 -1.9729 -1.468 177.5396 179.1643 -3.2045 -3.5181 174.1131 -0.5864 179.7535 179.6382 -0.022 179.557 -0.39 -0.6676 179.3854 -0.0096 179.8676 -179.7868 0.0903 -179.8834 0.0554 -0.2223 179.7164 0.0353 179.9071 -179.6298 0.242 2.1188 -178.4794 -176.8935 2.5083 -7.1594 174.9373 177.618 -0.2853 -175.9486 0.5529 -0.9304 175.5711 179.6452 0.2411 2.0176 -177.3865 -176.9035 2.6613 1.082 -179.3532 0.0281 -179.9823 -179.8452 0.1444 -0.017 179.9308 -179.884 0.0638 1.3114 -179.1224 -175.1755 4.3907 -0.4766 179.0609 179.9571 -0.5054 103.1291 -137.8035 -16.7403 -77.3102 41.7572 162.8204 -0.6807 179.7809 179.7656 0.2272 -0.0148 -179.9627 179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 472.2040999999997 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1.053564 6.105524 2.488765 3.929651 2.017467 3.750820 4.814331 2.318682 4.916967 4.758087 2.134271 3.340214 4.463471 2.729863 4.417077 6.132019 3.354480 4.545125 4.090722 5.817131 6.550863 4.826725 5.862720 0.000000 2.960546 5.072790 4.973244 6.193461 5.774005 6.414288 4.759368 2.707457 4.594261 3.466237 3.943820 2.190562 5.989038 6.273911 4.701991 5.414985 3.464884 2.739482 1.091346 2.145745 3.916638 7.201798 7.667423 2.565773 3.653723 4.725736 8.431779 8.635236 4.606767 4.335816 3.727259 0.000000 8.938582 5.651549 2.458939 5.816558 4.355689 6.848558 5.340105 5.009585 7.317997 4.151303 4.948010 5.114249 2.165051 3.440594 2.690966 4.692066 6.372611 6.203663 6.483109 6.981592 6.520243 1.093674 3.924598 7.357278 8.551967 7.816746 2.186237 3.450369 8.742186 9.813211 4.074593 7.287336 0.000000 7.959672 9.228898 5.811230 2.449768 8.557757 10.726265 8.319632 7.303360 5.012521 4.943628 4.144664 6.364277 3.437098 2.160455 4.677280 2.681779 5.088523 8.701721 6.993557 6.461138 9.598248 3.924780 1.093934 9.450172 10.862313 10.983363 3.453353 2.189970 11.554755 11.770450 6.973869 8.081807 5.018018 0.000000 4.691413 5.052840 5.088559 7.406091 5.368542 6.232584 5.431126 2.738125 6.121631 4.298708 5.112260 3.001093 6.553411 7.097886 5.180438 6.497215 4.955341 2.173796 2.757136 3.871444 3.413573 7.566276 8.485257 1.094824 2.171239 3.918683 8.869964 9.277673 3.434058 2.742450 3.654041 2.252253 7.446546 9.030455 0.000000 8.603249 2.871714 6.137472 10.668542 3.996403 2.452672 4.178723 4.606324 9.925523 6.985009 8.282933 5.850445 8.445378 9.534699 7.057618 9.495431 8.601685 3.460408 6.285259 7.645785 2.161379 8.870250 10.843891 3.920295 3.460423 1.094895 10.256638 11.167732 2.193731 4.741431 4.787340 5.716029 8.221131 11.682642 5.012907 0.000000 10.515328 8.090599 4.876696 6.139209 6.831626 9.225375 7.596637 7.359660 8.277610 5.963225 6.259765 7.194567 3.442317 3.928427 4.675095 5.411683 7.674387 8.634360 8.434251 8.620035 9.021825 2.171854 3.440659 9.730551 10.982667 10.334003 1.095020 2.183947 11.244317 12.183817 6.504042 9.364868 2.524399 4.360456 9.693584 10.728634 0.000000 8.193327 4.973700 7.462988 11.282136 5.881309 4.954424 6.077191 5.357613 10.087896 7.732760 8.860837 6.382457 9.625169 10.537949 8.160632 10.224804 8.855987 3.952530 6.386075 7.667046 3.412581 10.274634 11.921525 3.438494 2.182948 2.170416 11.679934 12.440226 1.095151 2.756837 5.899241 5.552381 9.760599 12.648689 4.339612 2.528412 12.272565 0.000000 10.115915 9.599173 6.138134 4.874818 8.594287 10.920955 8.838586 8.266406 7.369459 6.259963 5.961984 7.679373 3.927093 3.441775 5.403413 4.676995 7.179977 9.655554 8.637968 8.416319 10.308805 3.439281 2.172797 10.598790 11.963341 11.689430 2.183443 1.095165 12.452498 13.024802 7.639604 9.687834 4.356525 2.529980 10.347394 12.232960 2.512896 13.530440 0.000000 2.635299 8.876888 7.001341 3.499257 9.148262 10.409136 7.982992 6.215304 1.019351 4.585507 3.377008 4.847950 6.188177 5.368381 5.882757 3.886397 2.076894 7.052266 4.032973 2.654831 8.288066 7.586306 6.221399 7.057200 8.244964 9.338587 8.200847 7.602466 9.311134 8.608127 6.790435 4.727443 8.295212 5.946177 6.335798 10.285419 9.295690 10.258081 8.347961 0.000000 4.181653 8.779039 6.273699 1.718843 8.758201 10.364582 7.827982 6.182264 1.039128 4.028548 2.590132 4.816963 4.927308 3.860371 5.015549 2.421317 2.043143 7.292777 4.524929 3.360614 8.482775 6.246063 4.512850 7.566699 8.892681 9.694094 6.659260 5.915135 9.869631 9.458075 6.489357 5.475462 7.091563 4.147895 6.908684 10.591140 7.747214 10.895561 6.593302 1.817566 0.000000 6.300035 6.658864 8.093502 10.450968 7.514289 7.214902 7.266756 5.599354 8.731088 7.453992 8.188880 6.042552 9.778745 10.336839 8.350016 9.638537 7.734463 4.425166 5.434569 6.379319 4.822522 10.752094 11.742744 3.166403 2.171461 4.279806 12.098516 12.552011 2.986898 1.106940 6.497269 4.441730 10.523323 12.254104 3.351124 5.102554 12.885099 3.029598 13.631574 8.646742 9.666094 0.000000 7.551779 6.689067 8.077873 11.047213 7.216712 7.112988 7.629136 5.813728 9.612749 7.850288 8.752866 6.509183 9.936350 10.645113 8.518515 10.134206 8.527302 4.586928 6.234448 7.305296 4.837360 10.750992 12.022825 3.369505 2.177679 4.131316 12.106350 12.692262 2.764425 1.104240 6.533770 5.399678 10.400123 12.626957 3.645687 4.876652 12.798269 2.613927 13.766594 9.660520 10.465849 1.778748 0.000000 6.005923 6.712160 7.371845 9.595777 7.149876 7.509139 7.365085 5.040105 8.039135 6.699137 7.409203 5.406057 8.922667 9.449788 7.562845 8.788386 7.043787 4.087571 4.931898 5.835973 4.842905 9.887200 10.815625 2.671150 2.182529 4.626901 11.188867 11.611725 3.456996 1.103074 5.890271 4.164357 9.701643 11.319662 2.415195 5.602202 11.976261 3.802369 12.669076 8.041221 8.904728 1.782332 1.786731 0.000000 8.186044 2.368889 1.943152 7.395797 1.009994 3.532237 2.752565 3.054065 7.817892 4.086975 5.473161 4.011138 4.182532 5.531238 3.202555 6.104818 6.527306 3.657317 5.340248 6.407104 3.419564 4.185880 6.599245 4.994396 5.887021 4.592773 5.516236 6.594384 5.707379 7.325338 2.089825 5.681846 3.409518 7.598147 5.527339 4.856110 5.891716 6.651522 7.603654 8.587192 8.043686 7.993880 7.811353 7.533304 0.000000 0.1311268 0.1002709 0.0614445 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= 323 323 323 323 323 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 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= 22791 NPrTT= 116580 LenC2= 18640 LenP2D= 56569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 1.14D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 321 321 321 322 322 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1703.58990183078 -1703.80320275838 -0.213300927597 -1703.78694035112 0.016262407263 -1701.40036794884 2.386572402277 -1703.99736957289 -2.597001624048 -1701.83696211800 2.160407454882 -1704.23682129380 -2.399859175801 -1704.24515850142 -0.008337207611 -1704.36250070820 -0.117342206783 -1704.37515474252 -0.012654034318 -1704.37587858494 -0.000723842422 -1704.37606464383 -0.000186058886 -1704.37608600411 -0.000021360279 -1704.37609040161 -0.000004397506 -1704.37609103950 -0.000000637889 -1704.37609110034 -0.000000060842 -1704.37609111091 -0.000000010563 -1704.37609111280 -0.000000001899 -1704.37609111324 -0.000000000435 -1704.37609111332 -0.000000000085 -1704.37609111324 0.000000000084 -1704.37609111335 -0.000000000110 -1704.37609111 22 1.691372935503e+03 -9.978995096683e+03 3.588507546645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367471 IEndB= 367471 NGot= 939524096 MDV= 939288526 LenX= 939288526 LenY= 939173164 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. -4.96241525e-02 1.06249251e+00 -2.24627287e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003697311 0.018999923 0.004977376 0.009678666 0.042269047 -0.073470919 0.057662375 -0.056202588 -0.005923959 -0.061171627 0.057569834 0.008729409 -0.056434851 -0.053408359 -0.040658094 0.147544384 -0.072578821 0.046919782 -0.107103360 0.052293964 0.116357552 -0.001504510 -0.010173571 0.002521576 0.026087081 -0.012789386 -0.001746604 0.000704367 -0.024490107 -0.003116842 -0.019129866 -0.006917295 -0.000093614 0.038435724 -0.012366162 -0.010874573 0.006617122 -0.000130944 -0.001828593 -0.000055655 0.006554787 0.001492563 -0.043516864 0.040075730 0.005545169 0.046519546 -0.041875168 -0.005851127 -0.054381414 0.053087207 0.007873515 -0.039123537 0.021173435 0.008537711 -0.000486902 0.025616036 0.005139047 0.029637671 -0.015724457 -0.002749447 0.015255785 0.013908209 -0.030997421 0.001536273 -0.012270069 -0.002637260 -0.012805250 0.001343508 -0.000285226 0.006211048 0.007846199 -0.006161850 -0.001646397 0.007726709 -0.007475961 0.010472816 -0.002607831 -0.002424456 0.003637942 -0.011747927 -0.002436362 -0.012053274 0.003233745 -0.000071000 0.010217134 -0.006427876 0.005092413 0.001511491 0.001744147 -0.008071702 -0.010264846 -0.011301827 -0.001214859 0.003743322 -0.001483230 0.000179167 0.007668817 0.000768230 0.000821021 0.000677637 0.007375664 0.001760311 -0.005457783 0.000589690 -0.000167043 0.000673409 -0.006464879 0.005546342 -0.001113192 -0.006017865 -0.001388187 0.004584805 0.001522173 -0.002331855 -0.006074387 -0.001207749 -0.000620162 0.004779299 0.004751701 0.001479765 -0.009300454 -0.010773139 -0.002732211 0.000772887 0.008076937 0.000639008 0.005392578 0.000756075 -0.001457342 -0.004474459 0.003817689 -0.003498272 0.002379136 -0.004141388 -0.003326786 0.147544384 0.028632586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1704.48893664633 -1704.48895806209 -0.000021415764 -1704.48893004025 0.000028021836 -1704.48895858212 -0.000028541867 -1704.48896035993 -0.000001777811 -1704.48896038772 -0.000000027791 -1704.48896041979 -0.000000032064 -1704.48896042312 -0.000000003331 -1704.48896042333 -0.000000000206 -1704.48896042351 -0.000000000187 -1704.48896042348 0.000000000033 -1704.48896042 11 1.688436261995e+03 -9.897132301582e+03 3.549394871637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367471 IEndB= 367471 NGot= 939524096 MDV= 939288526 LenX= 939288526 LenY= 939173164 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 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 1.21532 0.79198 1.34171 0.97298 1.34052 0.50182 0.20791 0.53138 0.02248 0.00959 0.01910 0.74107 1.22733 0.97836 1.00452 1.15187 0.58939 1.79677 1.79698 1.79597 0.20850 0.20909 0.20930 0.70096 0.69950 0.68334 0.34485 0.44105 0.43648 1.13241 0.85931 0.95230 0.90133 1.16015 1.18734 1.05121 0.33376 0.36584 0.42071 1.13249 0.85923 0.96393 0.89042 1.16342 1.19661 1.01623 0.33200 0.35257 0.39476 1.13262 0.85919 0.96147 0.96508 1.03274 1.22465 1.08967 0.30514 0.52983 0.46729 1.13288 0.85884 0.98511 1.01158 0.95079 1.10063 1.20874 0.34514 0.43184 0.47623 1.13289 0.85886 0.98315 1.01475 1.05008 1.18747 1.01680 0.40609 0.48199 0.37348 1.15907 0.83108 0.81573 0.77715 0.95333 1.04559 1.13226 0.09679 0.23014 0.44650 1.15911 0.83121 0.82306 0.77786 1.02117 0.98715 1.12982 0.25094 0.19712 0.48468 1.17422 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0.94872 0.92597 0.73508 0.12422 0.12717 0.21593 1.17438 0.81395 0.75563 0.56523 0.93560 0.93985 0.73468 0.14407 0.10429 0.21465 1.17434 0.81395 0.74951 0.56675 0.92732 0.88269 0.82020 0.16021 0.23530 0.23150 1.17445 0.81398 0.76262 0.39048 0.91383 0.86545 0.78229 -0.23154 -0.05932 0.09811 1.17439 0.81400 0.75717 0.54887 0.91575 0.90198 0.79664 0.04127 0.11125 0.16201 1.17442 0.81411 0.75701 0.54111 0.91575 0.94246 0.74207 -0.03429 0.14291 0.23292 1.17443 0.81410 0.75742 0.54260 0.94329 0.91610 0.73906 0.12700 -0.01872 0.23072 1.17437 0.81406 0.75035 0.57135 0.94016 0.86755 0.80967 0.18509 0.07604 0.19611 1.17418 0.81432 0.72321 0.73662 0.93239 0.89212 0.91261 0.23464 0.18071 0.20648 0.45300 0.18551 0.51046 0.19555 0.51070 0.20107 0.50971 0.19531 0.51445 0.20364 0.50465 0.19969 0.51478 0.24376 0.51340 0.23549 0.51485 0.24446 0.48749 0.19064 0.45468 0.15312 0.50545 0.25024 0.50787 0.25572 0.51045 0.25835 0.45595 0.13909 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 Br S O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.045208 0.984698 -0.364362 -0.301633 -0.567667 -0.501774 -0.505558 -0.487641 -0.662121 0.080185 0.152490 0.327369 0.297642 0.281622 -0.068698 -0.162397 0.500829 0.545840 -0.365865 -0.559109 -0.342483 -0.382743 -0.382330 -0.561751 0.489647 -0.223342 -0.228482 -0.226003 -0.384755 -0.807289 0.361498 0.293989 0.288232 0.294980 0.281915 0.295659 0.241463 0.251106 0.240693 0.321868 0.392202 0.244306 0.236408 0.231200 0.404952 0.00000 -3.77126830e-01 2.33626358e+00 -1.42115384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9586 5.9382 -3.6122 7.0163 -166.3635 -184.1792 -200.3609 32.5944 -13.6163 4.0801 17.2711 -0.5447 -16.7264 32.5944 -13.6163 4.0801 -26.8610 19.5230 -17.6447 -147.6028 6.9670 -65.3140 -28.4494 5.3253 -10.6354 -9.4898 -10971.2424 -6403.2779 -1061.7856 758.8776 -44.7354 255.4680 200.4130 216.8892 62.6563 -3077.9384 -2314.5442 -1361.8336 53.8069 -15.0870 48.2034 0 -1704.4889604 6.158E-9 2.119E-5 12.8406089,-0.4049351,-12.4356738,24.2331329,-10.1234122,3.0334476 C01 [X(C21H15Br1N2O5S1)] -0.3771268 2.3362636 -1.4211538 @ 0.000003384 0.000007587 -0.000000970 -0.000090769 0.000063468 -0.000047183 -0.000021764 -0.000016602 -0.000006258 0.000020328 -0.000000757 -0.000000588 0.000014368 0.000023738 0.000019611 0.000055714 -0.000033299 0.000016639 0.000002026 -0.000029217 -0.000003692 -0.000031693 -0.000069726 -0.000039882 0.000001527 -0.000004862 0.000000745 -0.000010649 0.000010764 -0.000002353 0.000034157 -0.000000556 -0.000004410 -0.000007947 0.000010822 0.000028871 -0.000005673 0.000011386 -0.000002565 0.000007543 -0.000003012 -0.000005514 0.000010318 -0.000023235 0.000024535 -0.000024010 0.000015805 0.000017302 -0.000023032 0.000020096 -0.000000272 0.000074253 0.000064027 0.000003515 -0.000001777 -0.000007871 -0.000007564 0.000021002 -0.000022884 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AuxInfo=1/0/N:30,27,28,22,23,29,26,24,19,25,13,14,20,18,12,21,10,11,17,15,16,1,9,8,3,4,5,6,7,2/E:(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.1,29.1/rA:45BrSO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;;s13;s3s10s13;s4s11s14;s9s11;s8;s12;s1s17s19;s2s18;s13;s14;s18;s24;s21;s22;s23s27;s25s26;s25;s8;s19;s22;s23;s24;s26;s27;s29;s28;s9;s9;s30;s30;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000078687 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H15BrN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 472.2040999999997 0 1 AuxInfo=1/0/N:30,27,28,22,23,29,26,24,19,25,13,14,20,18,12,21,10,11,17,15,16,1,9,8,3,4,5,6,7,2/E:(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.1,29.1/rA:45BrSO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;;s13;s3s10s13;s4s11s14;s9s11;s8;s12;s1s17s19;s2s18;s13;s14;s18;s24;s21;s22;s23s27;s25s26;s25;s8;s19;s22;s23;s24;s26;s27;s29;s28;s9;s9;s30;s30;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3412.inp" -scrdir="/scratch/" chk=000078687-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078687 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 79 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000124 0.000037 0.072864 0.013455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.443881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2954.8121979589 339 787 339 109 109 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 0 472.2040999999997 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2.443784 3.767533 0.000000 4.274658 6.329206 3.723326 2.427175 6.177777 7.934952 5.529109 3.759804 2.453383 1.446227 0.000000 4.246617 4.272676 2.880254 4.923042 4.393665 5.851034 3.863228 1.385732 4.263492 1.441847 2.497122 0.000000 7.111644 5.966974 2.398500 3.694236 5.133018 7.441693 5.324106 4.340026 5.193428 2.540458 2.916798 3.862057 0.000000 6.775658 7.123023 3.692361 2.399441 6.462666 8.645696 6.318378 5.183875 4.349852 2.917970 2.539516 4.359812 1.424499 0.000000 6.263009 4.721251 1.304555 4.231639 4.049236 6.267331 4.195981 2.864687 4.978880 1.468077 2.525834 2.521894 1.476359 2.518923 0.000000 5.442458 7.311273 4.239581 1.296683 6.941531 8.897085 6.435545 4.979460 2.867764 2.535999 1.472059 3.849599 2.529390 1.483370 2.935363 0.000000 2.941763 6.982760 4.930475 2.861111 7.111368 8.558612 6.164635 4.283268 1.366352 2.510825 1.442272 2.897612 4.358375 3.851880 3.850034 2.505577 0.000000 5.677352 2.880824 3.763269 7.441248 3.402649 4.143010 3.392828 1.408584 6.635635 3.800396 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8.860837 6.382458 9.625169 10.537949 8.160633 10.224804 8.855988 3.952531 6.386075 7.667046 3.412581 10.274635 11.921525 3.438494 2.182949 2.170416 11.679934 12.440226 1.095151 2.756838 5.899242 5.552381 9.760599 12.648689 4.339612 2.528412 12.272565 0.000000 10.115915 9.599173 6.138134 4.874818 8.594287 10.920955 8.838586 8.266407 7.369459 6.259964 5.961985 7.679373 3.927094 3.441776 5.403413 4.676996 7.179977 9.655554 8.637968 8.416320 10.308806 3.439282 2.172797 10.598791 11.963342 11.689431 2.183444 1.095165 12.452499 13.024802 7.639604 9.687834 4.356526 2.529980 10.347395 12.232960 2.512896 13.530440 0.000000 2.635299 8.876888 7.001341 3.499257 9.148262 10.409135 7.982992 6.215304 1.019351 4.585507 3.377007 4.847950 6.188176 5.368381 5.882756 3.886397 2.076894 7.052265 4.032972 2.654831 8.288066 7.586306 6.221399 7.057200 8.244963 9.338586 8.200847 7.602465 9.311134 8.608127 6.790434 4.727442 8.295212 5.946176 6.335799 10.285418 9.295690 10.258081 8.347961 0.000000 4.181654 8.779039 6.273700 1.718843 8.758201 10.364582 7.827982 6.182265 1.039129 4.028549 2.590132 4.816964 4.927308 3.860371 5.015549 2.421317 2.043143 7.292777 4.524929 3.360614 8.482776 6.246063 4.512850 7.566700 8.892681 9.694094 6.659259 5.915134 9.869632 9.458076 6.489357 5.475462 7.091563 4.147894 6.908685 10.591140 7.747214 10.895561 6.593302 1.817566 0.000000 6.300034 6.658864 8.093502 10.450968 7.514289 7.214902 7.266756 5.599354 8.731088 7.453992 8.188879 6.042552 9.778744 10.336839 8.350016 9.638537 7.734463 4.425166 5.434569 6.379319 4.822522 10.752094 11.742743 3.166403 2.171462 4.279806 12.098516 12.552011 2.986898 1.106941 6.497269 4.441730 10.523323 12.254103 3.351124 5.102554 12.885099 3.029599 13.631574 8.646742 9.666094 0.000000 7.551779 6.689068 8.077873 11.047213 7.216712 7.112989 7.629137 5.813728 9.612749 7.850288 8.752866 6.509183 9.936349 10.645113 8.518516 10.134207 8.527303 4.586928 6.234449 7.305296 4.837361 10.750992 12.022825 3.369505 2.177680 4.131316 12.106350 12.692262 2.764425 1.104240 6.533770 5.399679 10.400123 12.626957 3.645686 4.876653 12.798270 2.613927 13.766595 9.660520 10.465850 1.778749 0.000000 6.005922 6.712161 7.371846 9.595778 7.149877 7.509139 7.365086 5.040105 8.039135 6.699138 7.409203 5.406057 8.922667 9.449788 7.562846 8.788387 7.043788 4.087572 4.931898 5.835973 4.842905 9.887201 10.815625 2.671150 2.182529 4.626901 11.188868 11.611725 3.456996 1.103075 5.890272 4.164358 9.701643 11.319662 2.415195 5.602203 11.976261 3.802370 12.669077 8.041221 8.904729 1.782332 1.786731 0.000000 8.186044 2.368888 1.943152 7.395797 1.009993 3.532237 2.752564 3.054064 7.817892 4.086975 5.473161 4.011138 4.182531 5.531238 3.202555 6.104818 6.527306 3.657317 5.340248 6.407104 3.419564 4.185880 6.599245 4.994395 5.887020 4.592773 5.516236 6.594384 5.707379 7.325338 2.089825 5.681845 3.409517 7.598147 5.527339 4.856109 5.891717 6.651522 7.603655 8.587192 8.043686 7.993879 7.811353 7.533305 0.000000 C21H15BrN2O5S 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 0 472.2040999999997 AuxInfo=1/0/N:30,27,28,22,23,29,26,24,19,25,13,14,20,18,12,21,10,11,17,15,16,1,9,8,3,4,5,6,7,2/E:(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.1,29.1/rA:45BrSO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;;s13;s3s10s13;s4s11s14;s9s11;s8;s12;s1s17s19;s2s18;s13;s14;s18;s24;s21;s22;s23s27;s25s26;s25;s8;s19;s22;s23;s24;s26;s27;s29;s28;s9;s9;s30;s30;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1311268 0.1002709 0.0614445 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= 22791 NPrTT= 116580 LenC2= 18640 LenP2D= 56569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 1.14D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 321 322 322 322 322 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1703.67616966405 -1703.71988129304 -0.043711628983 -1702.81366526841 0.906216024629 -1703.53261541135 -0.718950142943 -1704.22495823313 -0.692342821775 -1703.29800863396 0.926949599163 -1704.30337112108 -1.005362487115 -1704.18728535580 0.116085765279 -1704.48391140232 -0.296626046518 -1704.48568452338 -0.001773121062 -1704.48830462147 -0.002620098091 -1704.48881365879 -0.000509037316 -1704.48888178976 -0.000068130970 -1704.48891160526 -0.000029815503 -1704.48891849755 -0.000006892293 -1704.48892661207 -0.000008114518 -1704.48892778673 -0.000001174657 -1704.48892786416 -0.000000077429 -1704.48892789431 -0.000000030150 -1704.48892790267 -0.000000008359 -1704.48892790303 -0.000000000360 -1704.48892790305 -0.000000000023 -1704.48892790310 -0.000000000047 -1704.48892790 23 1.688436422024e+03 -9.897132491412e+03 3.549394943527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 368023 IEndB= 368023 NGot= 402653184 MDV= 402417062 LenX= 402417062 LenY= 402301700 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. 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= 402652391 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= 700000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 136 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 3.13D+03 4.39D+01. AX will form 136 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.01D+03 3.58D+00. 135 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 3.08D+00 1.91D-01. 135 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 3.41D-03 4.99D-03. 122 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 8.95D-07 6.81D-05. 30 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.23D-10 8.34D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 2.60D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 696 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 533.556 62.010 429.189 -7.941 4.336 155.765 1220.280 173.0221052 .667 -13.630 50.443 308.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12878.500S 2017-06-13T08:59:10.000+02:00 -88.31977 -18.79172 -18.78002 -18.77982 -18.77564 -18.76602 -14.05376 -14.03363 -10.00853 -10.00155 -9.99955 -9.99903 -9.99631 -9.99545 -9.97168 -9.95372 -9.95316 -9.95086 -9.94899 -9.94471 -9.94101 -9.94003 -9.93958 -9.93432 -9.93187 -9.93133 -9.92821 -9.92685 -9.91668 -7.90983 -5.92946 -5.92850 -5.92702 -1.00073 -0.96585 -0.95666 -0.91056 -0.90722 -0.89644 -0.88156 -0.82350 -0.81128 -0.80489 -0.78372 -0.74822 -0.73925 -0.72171 -0.70779 -0.70423 -0.68560 -0.67626 -0.63790 -0.62646 -0.61645 -0.60091 -0.59354 -0.56528 -0.56381 -0.54128 -0.53529 -0.51909 -0.50043 -0.49707 -0.48899 -0.47634 -0.46846 -0.45928 -0.45522 -0.44715 -0.43698 -0.42814 -0.42252 -0.42119 -0.41648 -0.41222 -0.40889 -0.40096 -0.40008 -0.39872 -0.39486 -0.38173 -0.37885 -0.37155 -0.36968 -0.36713 -0.36000 -0.35521 -0.34818 -0.34054 -0.33630 -0.33466 -0.33158 -0.32105 -0.30430 -0.29133 -0.28503 -0.27489 -0.27144 -0.26282 -0.25940 -0.25562 -0.25198 -0.25128 -0.24856 -0.24560 -0.24387 -0.23543 -0.22585 -0.19298 -0.14781 -0.11404 -0.09918 -0.08596 -0.07771 -0.07429 -0.06902 -0.04297 -0.03752 -0.00811 -0.00689 0.00045 0.01210 0.01728 0.03435 0.03567 0.06298 0.07007 0.07621 0.07874 0.08262 0.09459 0.09858 0.10871 0.11702 0.12074 0.12176 0.13005 0.13229 0.13535 0.13795 0.14529 0.14779 0.15619 0.15880 0.16419 0.16590 0.17263 0.18108 0.19004 0.19144 0.19291 0.19913 0.20357 0.21611 0.22049 0.22790 0.23407 0.23873 0.24344 0.24515 0.25048 0.25920 0.26153 0.26406 0.26947 0.27330 0.27885 0.28390 0.28547 0.28773 0.29588 0.30461 0.31029 0.31854 0.32125 0.32924 0.33283 0.33509 0.33744 0.33808 0.33961 0.34590 0.34789 0.35024 0.35267 0.35587 0.36070 0.36182 0.36578 0.36997 0.37780 0.37860 0.38296 0.38614 0.39083 0.39447 0.40094 0.40243 0.40781 0.41257 0.41522 0.41855 0.42774 0.43819 0.44940 0.45008 0.45599 0.46382 0.46774 0.47428 0.47695 0.48312 0.48934 0.49551 0.50059 0.50509 0.51258 0.52941 0.53222 0.53701 0.54378 0.55001 0.56106 0.56555 0.57056 0.57956 0.59635 0.59932 0.60259 0.60526 0.61330 0.62186 0.62432 0.62716 0.65094 0.65273 0.66387 0.66971 0.68531 0.68976 0.71910 0.72491 0.73407 0.74232 0.74518 0.75873 0.77931 0.78194 0.79987 0.80623 0.82203 0.83046 0.83800 0.84288 0.85568 0.86920 0.87900 0.88397 0.90611 0.92004 0.92488 0.94014 0.94751 0.96504 0.96694 0.97222 0.98415 0.99211 0.99684 1.01392 1.01807 1.02741 1.03543 1.04884 1.05810 1.06872 1.07399 1.07871 1.08613 1.09630 1.12174 1.13800 1.14725 1.15153 1.16804 1.18800 1.19849 1.20770 1.23643 1.23911 1.25387 1.26753 1.30051 1.31848 1.32561 1.35374 1.40240 1.41316 1.42344 1.46960 1.47483 1.55594 1.65084 1.68236 1.77356 5.03293 5.05591 5.10172 7.36155 8.08868 22.22044 22.28415 22.42232 22.48472 22.51629 22.55219 22.55712 22.55891 22.57343 22.60639 22.61758 22.63524 22.64918 22.67458 22.68550 22.70820 22.70974 22.72459 22.76507 22.77198 22.78636 31.48646 31.53947 41.37829 41.42571 41.47804 41.53480 41.57124 191.59919 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 Br S O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.045182 0.984703 -0.364362 -0.301624 -0.567676 -0.501812 -0.505554 -0.487647 -0.662186 0.080204 0.152461 0.327412 0.297620 0.281728 -0.068705 -0.162497 0.500750 0.545973 -0.365871 -0.559044 -0.342322 -0.382705 -0.382321 -0.561770 0.489621 -0.223566 -0.228501 -0.226010 -0.384750 -0.807295 0.361515 0.293991 0.288221 0.294977 0.281919 0.295714 0.241474 0.251106 0.240697 0.321879 0.392220 0.244307 0.236402 0.231202 0.404941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br S O O O O O N N C C C C C C C C C C C C C C C C C C C C C 0.045182 0.984703 -0.364362 -0.301624 -0.162735 -0.501812 -0.505554 -0.126132 0.051913 0.080204 0.152461 0.327412 0.297620 0.281728 -0.068705 -0.162497 0.500750 0.545973 -0.071879 -0.559044 -0.342322 -0.094484 -0.087343 -0.279851 0.489621 0.072148 0.012972 0.014688 -0.133644 -0.095384 0.00000 -4.14107954e-01 2.29581866e+00 -1.47567040e+00 5.33555663e+02 6.20100744e+01 4.29189028e+02 -7.94055873e+00 4.33580520e+00 1.55764537e+02 -6.5909 -3.0538 0.0008 0.0011 0.0013 3.5715 21.8143 22.0353 36.3263 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 21.7941 22.0241 36.3164 44.3794 51.3872 74.7558 84.4920 93.8066 107.3387 111.0333 119.3780 140.7107 151.6588 155.5327 177.0500 195.5014 207.4973 214.6547 239.9907 254.3348 260.4431 277.4730 281.5514 302.5227 318.8945 353.3813 359.4687 382.1604 393.6182 404.3838 414.7099 421.3932 428.5469 434.6712 448.3865 457.1558 464.3496 490.1611 498.5740 514.5350 543.9142 551.3628 561.0800 571.0063 593.2149 604.6857 613.7885 651.6563 661.0201 672.1873 704.6200 711.8494 727.0668 743.5232 756.9118 780.6775 806.3420 829.7561 834.9627 854.1283 863.9899 870.5207 877.9655 883.7791 899.6755 917.9090 931.4989 939.4715 955.7471 974.4658 981.6623 996.1951 996.9755 1012.5483 1014.2613 1027.0503 1047.8083 1053.6416 1089.7175 1128.0942 1130.8422 1149.8905 1170.6607 1174.2476 1179.8048 1234.8685 1249.8270 1259.1445 1295.6318 1295.9590 1313.5843 1347.6413 1366.6160 1370.8885 1381.7501 1400.7072 1405.6383 1410.1230 1416.2689 1447.8763 1452.2401 1465.4753 1470.0583 1475.6219 1484.4116 1508.7000 1525.4303 1558.6230 1571.3133 1586.1584 1598.2319 1603.7466 1608.0461 1624.6876 2973.7920 2982.7423 3064.9498 3093.5714 3138.6848 3143.6018 3146.8979 3155.4094 3163.0275 3168.6474 3176.2769 3183.5015 3203.7976 3322.2616 3592.0224 6.7874 8.3185 9.0999 6.0251 1.0861 4.9663 6.9423 6.5235 6.9884 8.8597 7.6813 7.7000 6.3271 6.2994 6.5277 9.7231 6.6516 11.0382 8.7133 5.4777 6.5280 5.5109 6.4153 4.7975 5.5298 5.3635 5.9225 6.4154 8.5739 5.6150 6.4492 3.9915 4.0892 5.2928 4.9207 2.3943 3.4471 3.1103 3.2427 5.7291 8.6503 1.2754 5.3533 4.8544 5.6075 6.2062 5.2605 6.0966 6.6531 5.3319 6.7382 4.1831 3.0211 4.3145 5.5069 6.6476 1.8294 1.5098 5.6409 2.8746 1.1605 1.4626 6.0496 5.0668 1.3222 1.3413 1.8618 3.1350 5.7475 1.3347 3.5773 1.3941 6.7668 1.8091 1.3664 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