Gaussian 09 GINC-KIMIK2027 CBGUSER 000104243 EM64L-G09RevD.01 28-Jul-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 494.0322999999998 0 1 AuxInfo=1/0/N:17,18,23,12,13,15,20,27,28,14,21,11,26,24,25,19,16,22,1,2,7,8,9,6,10,3,4,5/E:(1,2)(4,5)(8,9)(14,15)(19,20)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1/rA:47BrBrO1O1O1NNN2N2NC3CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s6;s11;s11;s7s14;s12;s13;s8s16;s15s19;s3s7;s9;s21;s1s22;s2s22;s10;s24s26;s25s26;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s23;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13107.inp" -scrdir="/scratch/" chk=000104243.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 000104243 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 79 79 16 16 16 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 22 22 23 23 23 24 25 26 26 27 28 24 25 21 10 10 11 12 13 16 21 42 9 19 22 26 14 15 17 29 30 18 31 32 16 33 20 34 19 35 36 37 38 39 40 20 41 23 24 25 43 44 45 27 28 27 28 46 47 1.8983 1.8984 1.2268 1.2547 1.2548 1.4106 1.4492 1.4494 1.3976 1.3998 1.0176 1.2526 1.4012 1.4054 1.4202 1.3949 1.3949 1.5166 1.0976 1.0958 1.5165 1.0948 1.0982 1.3949 1.0732 1.3948 1.0842 1.3949 1.0952 1.0935 1.0935 1.0951 1.0934 1.0943 1.3948 1.0868 1.5082 1.3945 1.3942 1.0921 1.0946 1.0927 1.3949 1.3949 1.3949 1.3947 1.088 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 16 16 21 9 8 4 4 5 6 6 14 6 6 6 17 17 29 6 6 6 18 18 31 11 11 16 11 11 20 7 7 14 12 12 12 35 35 36 13 13 13 38 38 39 8 8 16 15 15 19 3 3 7 9 9 24 21 21 21 43 43 44 1 1 22 2 2 22 10 10 27 24 24 26 25 25 26 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 13 21 42 42 19 22 5 26 26 14 15 15 17 29 30 29 30 30 18 31 32 31 32 32 16 33 33 20 34 34 14 19 19 35 36 37 36 37 37 38 39 40 39 40 40 16 20 20 19 41 41 7 23 23 24 25 25 43 44 45 44 45 45 22 27 27 22 28 28 27 28 28 26 46 46 26 47 47 120.4166 120.4139 119.1664 128.0509 114.9268 117.0223 109.8831 109.8642 122.0387 118.9798 118.9815 119.9892 120.0097 120.0011 110.1439 110.1555 112.5774 107.7115 111.8343 104.1529 110.1422 114.0634 109.4133 112.3785 107.3217 103.0586 119.9927 119.1947 120.7824 120.0059 123.7008 116.2932 119.157 120.8425 120.0005 109.7386 113.1033 111.6025 107.5915 107.1644 107.3834 109.8641 111.6695 112.1437 107.1982 107.8296 107.934 120.9621 119.0329 120.0051 119.9948 119.3598 120.6452 127.5164 120.7978 111.6855 119.9546 119.9681 120.0773 109.6082 108.983 111.0912 108.4496 111.013 107.6168 121.7759 118.2737 119.9504 121.7734 118.2595 119.9671 119.9962 120.0 120.0037 120.0043 119.0271 120.9686 119.9972 119.0359 120.9669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 21 21 42 42 16 16 42 42 19 9 9 8 8 4 4 5 5 6 6 15 15 6 6 14 14 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 11 11 33 33 11 11 34 34 7 7 14 14 8 8 16 16 3 3 3 7 7 7 9 9 25 25 9 9 24 24 1 1 22 22 2 2 22 22 10 10 28 28 10 10 27 27 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 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 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 21 21 21 21 9 19 19 22 22 26 26 26 26 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 14 15 14 15 17 29 30 17 29 30 18 31 32 18 31 32 14 19 14 19 3 23 3 23 22 16 20 24 25 27 28 27 28 16 33 16 33 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 7 19 7 19 19 41 19 41 8 20 8 20 15 41 15 41 43 44 45 43 44 45 1 27 1 27 2 28 2 28 26 46 26 46 26 47 26 47 24 46 24 46 25 47 25 47 179.9502 0.0015 -0.6976 179.3538 -80.903 160.4232 44.6572 99.7367 -18.9371 -134.7031 89.1024 -38.3361 -153.1544 -91.5373 141.0242 26.2059 0.003 -179.9655 -179.9443 0.0872 0.1953 179.9952 -179.8583 -0.0585 179.995 -89.996 90.0042 -89.999 90.0014 -179.959 -0.007 0.0214 179.9734 -179.9479 -1.9323 0.0008 178.0164 179.9483 -0.1599 -0.0004 179.8915 177.356 57.2128 -64.004 -62.4833 177.3735 56.1567 51.3747 -68.7685 170.0147 -176.406 64.7884 -56.5047 -48.0389 -166.8445 71.8624 64.5657 -54.24 -175.5331 -179.9696 -0.0008 2.0469 -177.9844 0.0 179.8082 -179.8997 -0.0914 -0.0312 179.9686 -179.9994 0.0004 179.9998 0.1941 0.0 -179.8057 -98.7982 19.7449 138.1507 81.3865 -160.0703 -41.6645 0.0138 179.9872 -179.9865 -0.0131 0.0052 179.999 -179.9945 -0.0006 179.992 -0.0178 0.0177 -179.9921 -179.9962 -0.0011 0.0098 -179.9952 179.9434 -0.0466 -0.0086 -179.9986 -179.9571 0.0479 -0.0052 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 282 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 47 47 47 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= 105726 LenC2= 16522 LenP2D= 50457. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 320 RedAO= T EigKep= 2.44D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00305 0.00535 0.00795 0.01024 0.01176 0.01185 0.01425 0.01658 0.01671 0.01755 0.01801 0.01856 0.01942 0.02009 0.02041 0.02107 0.02136 0.02152 0.02155 0.02157 0.02158 0.02158 0.02159 0.02170 0.02186 0.02191 0.02222 0.02305 0.02363 0.02957 0.03230 0.04137 0.04168 0.05475 0.05534 0.05575 0.05601 0.05744 0.05772 0.06862 0.07337 0.09771 0.09831 0.09844 0.10757 0.13085 0.13114 0.15238 0.15442 0.15867 0.15936 0.15989 0.15995 0.16000 0.16002 0.16003 0.16006 0.16009 0.16033 0.16061 0.16087 0.16153 0.17725 0.18346 0.21195 0.21904 0.22144 0.22693 0.22958 0.23298 0.23509 0.23897 0.24027 0.24478 0.24769 0.24863 0.24928 0.24972 0.24996 0.25008 0.25044 0.25133 0.25752 0.27600 0.30097 0.30720 0.31004 0.31404 0.31904 0.33734 0.33913 0.34022 0.34221 0.34234 0.34260 0.34275 0.34366 0.34380 0.34420 0.34452 0.34481 0.34513 0.35031 0.35053 0.35202 0.35466 0.36451 0.37824 0.38040 0.38565 0.39526 0.40453 0.42223 0.42503 0.42890 0.43625 0.43752 0.44480 0.44707 0.45187 0.45924 0.46411 0.46444 0.46494 0.46584 0.46810 0.49802 0.50731 0.54212 0.64354 0.76721 0.81517 0.86990 0.90904 RFO step: Lambda=-1.91925859D-07. 1 2 3 0.00148565 0.00000143 0.00000000 0.00000108 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.69184 3.71410 2.39811 2.44659 2.44599 2.62211 2.80488 2.80898 2.66038 2.63626 1.94961 2.49378 2.62667 2.65109 2.78353 2.70848 2.73690 2.92305 2.08691 2.08890 2.92236 2.08832 2.08731 2.65110 2.05762 2.62557 2.06362 2.73687 2.08887 2.08557 2.08540 2.08821 2.08619 2.08416 2.69808 2.06830 2.88069 2.71841 2.71816 2.08794 2.08351 2.08471 2.64021 2.64850 2.67046 2.66712 2.06337 2.06423 2.11910 2.11240 2.04978 2.24469 1.95455 2.08395 2.04003 2.05496 2.16542 2.05961 2.05816 2.10292 2.10984 2.07034 1.99273 1.87167 1.90662 1.90927 1.92371 1.85411 1.99536 1.90275 1.87058 1.91847 1.91205 1.85927 2.10265 2.13418 2.04635 2.10606 2.10275 2.07437 2.16309 2.01601 2.10406 1.91873 1.94466 1.93962 1.88806 1.88674 1.88420 1.91355 1.94368 1.94365 1.88821 1.88158 1.89124 2.01042 2.20347 2.06925 2.11381 2.11386 2.05541 2.15328 2.12962 2.00021 2.03503 2.22294 2.01901 1.90523 1.90084 1.98090 1.87111 1.89669 1.90597 2.06979 2.06078 2.15214 2.13421 2.01308 2.13478 2.08036 2.07787 2.12495 2.06053 2.13312 2.08953 2.07483 2.12801 2.08034 3.11235 -0.04308 0.03875 -3.11668 -1.39888 2.76622 0.76384 1.67707 -0.44102 -2.44339 1.38151 -0.77325 -2.77916 -1.69471 2.43372 0.42781 -0.02333 3.12549 3.11913 -0.01523 -0.00272 -3.13177 3.13794 0.00889 -3.02853 -3.11996 0.01075 -2.56900 0.69794 3.13422 -0.00850 -0.00692 3.13355 3.10936 -0.03233 -0.01870 3.12279 -3.10516 0.03920 0.02286 -3.11597 3.13079 1.03782 -1.06431 -1.05522 3.13500 1.03287 0.97728 -1.11569 3.06537 -3.12135 1.07271 -1.04050 -0.97509 -3.06422 1.10576 1.06227 -1.02686 -3.14006 -3.12822 0.00580 0.01347 -3.13570 -0.01390 -3.14037 3.12497 -0.00150 -0.01338 3.13819 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0.00034 0.00024 0.00022 -0.00050 -0.00038 -0.00039 -0.00026 -0.00007 -0.00004 -0.00005 -0.00003 0.00025 0.00016 0.00013 0.00004 -0.00006 -0.00008 -0.00010 -0.00012 0.00002 0.00011 0.00005 0.00014 -0.00006 -0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00002 -0.00001 0.00005 -0.00032 0.00006 0.00025 0.00021 0.00002 -0.00001 0.00008 0.00002 0.00001 0.00008 -0.00001 0.00001 0.00005 0.00001 0.00004 0.00002 -0.00005 0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00006 0.00001 0.00013 -0.00021 -0.00012 -0.00004 -0.00004 0.00013 0.00002 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00013 0.00007 0.00007 0.00021 -0.00010 -0.00011 0.00011 0.00025 0.00007 -0.00003 -0.00003 0.00015 -0.00014 -0.00001 -0.00004 0.00003 -0.00004 0.00003 -0.00001 0.00004 -0.00005 0.00003 0.00001 0.00006 -0.00009 0.00006 -0.00001 0.00009 -0.00008 0.00000 -0.00004 0.00005 0.00011 -0.00011 0.00000 0.00006 -0.00009 -0.00007 0.00002 0.00002 0.00006 0.00003 -0.00019 0.00007 0.00005 0.00004 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00010 0.00009 0.00000 0.00024 -0.00024 -0.00011 -0.00019 0.00026 0.00026 -0.00002 -0.00042 0.00050 -0.00016 -0.00012 -0.00013 0.00025 -0.00012 -0.00004 0.00016 -0.00011 -0.00006 -0.00004 0.00010 -0.00004 0.00007 -0.00003 -0.00008 0.00004 0.00004 -0.00007 0.00059 -0.00023 0.00043 0.00018 0.00015 0.00010 0.00034 0.00031 0.00027 -0.00075 -0.00081 -0.00089 -0.00090 -0.00096 -0.00104 0.00091 0.00067 0.00083 0.00059 0.00013 0.00027 0.00021 0.00035 0.00080 0.00015 0.00026 0.00007 0.00051 0.00003 0.00012 0.00001 0.00010 0.00081 0.00061 0.00016 -0.00003 -0.00078 -0.00087 -0.00013 -0.00022 -0.00140 -0.00140 -0.00138 -0.00137 -0.00137 -0.00135 -0.00130 -0.00131 -0.00129 -0.00128 -0.00124 -0.00117 -0.00124 -0.00120 -0.00113 -0.00119 -0.00115 -0.00108 -0.00025 -0.00001 -0.00007 0.00018 -0.00006 -0.00006 0.00002 0.00002 0.00014 0.00004 -0.00009 -0.00019 0.00011 0.00011 0.00022 0.00022 -0.00378 -0.00304 -0.00348 -0.00392 -0.00318 -0.00362 0.00073 0.00060 0.00032 0.00019 -0.00079 -0.00065 -0.00033 -0.00020 -0.00017 -0.00011 -0.00003 0.00002 0.00018 0.00013 0.00006 0.00001 -0.00003 -0.00008 -0.00012 -0.00018 0.00001 0.00006 0.00011 0.00015 3.69178 3.71410 2.39815 2.44656 2.44597 2.62214 2.80486 2.80903 2.66039 2.63625 1.94966 2.49346 2.62673 2.65134 2.78373 2.70850 2.73689 2.92312 2.08693 2.08891 2.92243 2.08832 2.08733 2.65116 2.05763 2.62561 2.06364 2.73682 2.08889 2.08559 2.08543 2.08823 2.08622 2.08417 2.69802 2.06831 2.88082 2.71821 2.71804 2.08789 2.08347 2.08484 2.64023 2.64856 2.67048 2.66712 2.06338 2.06424 2.11897 2.11247 2.04985 2.24490 1.95445 2.08384 2.04014 2.05522 2.16549 2.05957 2.05813 2.10307 2.10971 2.07033 1.99268 1.87170 1.90657 1.90931 1.92370 1.85415 1.99531 1.90278 1.87059 1.91852 1.91196 1.85933 2.10264 2.13427 2.04628 2.10605 2.10271 2.07442 2.16320 2.01590 2.10406 1.91879 1.94457 1.93955 1.88808 1.88675 1.88426 1.91357 1.94349 1.94372 1.88826 1.88162 1.89126 2.01038 2.20349 2.06927 2.11382 2.11377 2.05551 2.15328 2.12986 1.99997 2.03493 2.22275 2.01927 1.90548 1.90083 1.98049 1.87161 1.89653 1.90585 2.06966 2.06103 2.15202 2.13418 2.01324 2.13466 2.08030 2.07783 2.12505 2.06049 2.13319 2.08949 2.07475 2.12805 2.08038 3.11229 -0.04248 0.03851 -3.11625 -1.39870 2.76636 0.76395 1.67741 -0.44071 -2.44313 1.38076 -0.77405 -2.78005 -1.69561 2.43276 0.42676 -0.02243 3.12616 3.11996 -0.01464 -0.00260 -3.13151 3.13815 0.00924 -3.02773 -3.11981 0.01101 -2.56893 0.69845 3.13425 -0.00837 -0.00691 3.13365 3.11017 -0.03172 -0.01854 3.12276 -3.10594 0.03834 0.02272 -3.11619 3.12939 1.03642 -1.06569 -1.05659 3.13362 1.03151 0.97598 -1.11699 3.06408 -3.12263 1.07147 -1.04167 -0.97633 -3.06542 1.10463 1.06108 -1.02801 -3.14114 -3.12847 0.00579 0.01341 -3.13552 -0.01396 -3.14043 3.12500 -0.00148 -0.01324 3.13824 3.13509 0.00338 -3.12973 -0.00276 0.00077 3.12774 -1.21519 0.82319 2.94988 1.91391 -2.33089 -0.20420 0.14301 -3.03249 -3.10947 -0.00179 -0.08416 3.00450 -3.10094 -0.01228 3.11863 -0.01857 0.01078 -3.12641 3.10873 -0.03303 0.01666 -3.12511 3.13418 -0.01169 -0.00635 3.13096 3.13567 -0.00576 -0.00699 3.13478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000021 0.007508 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.621444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 22 22 23 23 23 24 25 26 26 27 28 24 25 21 10 10 11 12 13 16 21 42 9 19 22 26 14 15 17 29 30 18 31 32 16 33 20 34 19 35 36 37 38 39 40 20 41 23 24 25 43 44 45 27 28 27 28 46 47 1.9536 1.9654 1.269 1.2947 1.2944 1.3876 1.4843 1.4864 1.4078 1.395 1.0317 1.3197 1.39 1.4029 1.473 1.4333 1.4483 1.5468 1.1043 1.1054 1.5464 1.1051 1.1046 1.4029 1.0888 1.3894 1.092 1.4483 1.1054 1.1036 1.1035 1.105 1.104 1.1029 1.4278 1.0945 1.5244 1.4385 1.4384 1.1049 1.1025 1.1032 1.3971 1.4015 1.4131 1.4114 1.0919 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 12 16 16 21 9 8 4 4 5 6 6 14 6 6 6 17 17 29 6 6 6 18 18 31 11 11 16 11 11 20 7 7 14 12 12 12 35 35 36 13 13 13 38 38 39 8 8 16 15 15 19 3 3 7 9 9 24 21 21 21 43 43 44 1 1 22 2 2 22 10 10 27 24 24 26 25 25 26 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 13 13 21 42 42 19 22 5 26 26 14 15 15 17 29 30 29 30 30 18 31 32 31 32 32 16 33 33 20 34 34 14 19 19 35 36 37 36 37 37 38 39 40 39 40 40 16 20 20 19 41 41 7 23 23 24 25 25 43 44 45 44 45 45 22 27 27 22 28 28 27 28 28 26 46 46 26 47 47 121.4152 121.0317 117.444 128.6114 111.9873 119.4013 116.885 117.7406 124.0694 118.0068 117.9238 120.4887 120.8851 118.6216 114.1749 107.2388 109.2411 109.3933 110.2206 106.2324 114.3258 109.0196 107.1764 109.9201 109.5525 106.5284 120.473 122.2796 117.2474 120.6682 120.479 118.8527 123.9361 115.5089 120.5537 109.9349 111.4208 111.1321 108.1778 108.1021 107.9567 109.6381 111.3648 111.3629 108.1867 107.8068 108.3603 115.1885 126.2494 118.5593 121.1126 121.1155 117.7664 123.3739 122.0183 114.6037 116.5988 127.3653 115.6809 109.1614 108.9103 113.4974 107.2069 108.6723 109.2038 118.5902 118.074 123.3086 122.2815 115.341 122.3137 119.196 119.0533 121.7507 118.0595 122.2189 119.7212 118.8791 121.9261 119.1949 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 21 21 42 42 16 16 42 42 19 9 9 8 8 4 4 5 5 6 6 15 15 6 6 14 14 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 11 11 33 33 11 11 34 34 7 7 14 14 8 8 16 16 3 3 3 7 7 7 9 9 25 25 9 9 24 24 1 1 22 22 2 2 22 22 10 10 28 28 10 10 27 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 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 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 21 21 21 21 9 19 19 22 22 26 26 26 26 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 14 15 14 15 17 29 30 17 29 30 18 31 32 18 31 32 14 19 14 19 3 23 3 23 22 16 20 24 25 27 28 27 28 16 33 16 33 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 7 19 7 19 19 41 19 41 8 20 8 20 15 41 15 41 43 44 45 43 44 45 1 27 1 27 2 28 2 28 26 46 26 46 26 47 26 47 24 46 24 46 25 47 25 178.3246 -2.4681 2.2201 -178.5727 -80.1498 158.4925 43.7649 96.0892 -25.2685 -139.9961 79.1544 -44.3037 -159.2341 -97.0998 139.4421 24.5117 -1.3369 179.0774 178.7132 -0.8725 -0.156 -179.4374 179.7907 0.5093 -173.5218 -178.7608 0.6161 -147.1928 39.989 179.5774 -0.4869 -0.3965 179.5392 178.1534 -1.8526 -1.0716 178.9224 -177.9123 2.2462 1.3095 -178.532 179.3811 59.463 -60.9803 -60.4597 179.6221 59.1788 55.9941 -63.9241 175.6326 -178.8402 61.4615 -59.6162 -55.8683 -175.5666 63.3557 60.8636 -58.8347 -179.9124 -179.2337 0.3321 0.772 -179.6622 -0.7962 -179.9298 179.0478 -0.0858 -0.7668 179.8053 179.6324 0.2044 -179.3263 -0.1646 0.0318 179.1935 -69.4089 47.34 169.2153 109.8833 -133.3678 -11.4925 8.1521 -173.783 -178.1778 -0.1129 -4.7771 172.1825 -177.6518 -0.6922 178.6939 -1.0574 0.6196 -179.1317 178.107 -1.9001 0.951 -179.0561 179.5772 -0.6651 -0.3567 179.401 179.6597 -0.3334 -0.4063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 494.0322999999998 AuxInfo=1/0/N:17,18,23,12,13,15,20,27,28,14,21,11,26,24,25,19,16,22,1,2,7,8,9,6,10,3,4,5/E:(1,2)(4,5)(8,9)(14,15)(19,20)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1/rA:47BrBrO1O1O1NNN2N2NC3CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s6;s11;s11;s7s14;s12;s13;s8s16;s15s19;s3s7;s9;s21;s1s22;s2s22;s10;s24s26;s25s26;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s23;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.760010 0.000000 5.108883 8.497078 0.000000 6.404331 5.326263 11.164542 0.000000 5.326486 6.404226 10.347880 2.195226 0.000000 7.896270 7.845482 4.719583 12.348168 12.360560 0.000000 3.334700 6.252606 2.357102 8.918005 8.298774 4.837471 0.000000 3.511795 3.512137 5.131958 6.840225 6.840167 5.601283 2.832324 0.000000 3.121047 3.121121 5.536745 6.318146 6.318196 6.141099 3.291657 1.252635 0.000000 5.268373 5.268148 10.150712 1.254658 1.254794 11.700477 7.969207 6.153777 5.614168 0.000000 6.619098 6.578910 4.164033 10.952919 10.962196 1.410570 3.686259 4.190729 4.764643 10.298239 0.000000 9.066456 8.177141 6.168682 13.017124 13.239773 1.449242 6.140973 6.452623 6.969933 12.480882 2.481926 0.000000 8.251784 9.030436 4.230954 13.252767 13.057905 1.449382 5.056660 6.461636 6.983363 12.507041 2.482014 2.499672 0.000000 5.544361 6.652739 2.844056 10.478493 10.229737 2.429520 2.408026 3.704079 4.275843 9.697021 1.394937 3.757114 2.841895 0.000000 6.663886 5.486070 5.250346 10.190284 10.454509 2.429736 4.187201 3.688463 4.258286 9.665781 1.394897 2.842258 3.757325 2.416080 0.000000 4.273530 5.661196 3.011008 9.138155 8.846041 3.705231 1.397606 2.433166 3.048697 8.329703 2.415962 4.897877 4.236662 1.394878 2.789694 0.000000 9.322273 8.065999 6.838738 13.048186 13.363496 2.431900 6.696853 6.797227 7.062862 12.559906 3.189371 1.516582 3.377800 4.425700 3.290160 5.445476 0.000000 8.331570 9.398516 4.367334 13.537301 13.268445 2.431913 5.395053 6.951628 7.225864 12.755535 3.265797 3.300936 1.516491 3.430154 4.485364 4.724356 3.546012 0.000000 4.342738 4.343313 4.392462 8.208716 8.208629 4.200234 2.428602 1.401197 2.174014 7.533879 2.789664 5.089853 5.089773 2.416045 2.415823 1.394923 5.505006 5.636668 0.000000 5.650835 4.229502 5.342668 8.806329 9.105172 3.705376 3.699755 2.409562 3.024230 8.293456 2.416002 4.236935 4.897988 2.789902 1.394779 2.416074 4.570718 5.538222 1.394847 0.000000 3.924711 7.624868 1.226792 9.983248 9.131200 5.204925 1.399773 4.224620 4.598082 8.952367 4.336891 6.620525 5.023776 2.942245 5.160129 2.514812 7.235313 5.222849 3.760768 4.929006 0.000000 2.887191 2.887049 6.546713 4.940171 4.940250 7.525089 4.255034 2.177268 1.405366 4.208801 6.136083 8.336511 8.354746 5.597280 5.573649 4.291991 8.424421 8.599825 3.440367 4.261305 5.476967 0.000000 3.425531 8.175999 2.382092 9.691175 8.539025 6.712896 2.407113 4.879899 5.119380 8.563104 5.809010 8.125489 6.492119 4.420263 6.527968 3.768825 8.711158 6.610868 4.803645 6.105782 1.508197 5.664640 0.000000 1.898281 4.185734 6.493090 4.721631 4.121912 8.312032 4.331652 3.038866 2.424170 3.714445 6.934962 9.273726 8.962426 6.154825 6.587766 4.793230 9.429976 9.148018 4.275662 5.337930 5.323920 1.394458 5.134676 0.000000 4.185630 1.898363 7.841914 4.121796 4.721545 8.291771 5.522343 3.038889 2.424144 3.714295 6.918830 8.920128 9.271916 6.599347 6.115162 5.362523 8.930923 9.571857 4.275800 4.754172 6.802086 1.394237 7.034264 2.416021 0.000000 4.152443 4.152181 8.875230 2.305999 2.306133 10.288464 6.650283 4.767450 4.194001 1.420167 8.888813 11.076951 11.101115 8.301370 8.271803 6.944483 11.158361 11.348927 6.135069 6.909263 7.698177 2.788635 7.446479 2.416083 2.415857 0.000000 2.838643 4.687468 7.753846 3.569815 2.727733 9.680450 5.641617 4.269706 3.699386 2.437873 8.293382 10.611864 10.346562 7.528596 7.879261 6.154834 10.756528 10.541231 5.584453 6.579278 6.556047 2.415077 6.168479 1.394929 2.789626 1.394862 0.000000 4.687620 2.838498 8.913899 2.727643 3.569854 9.663110 6.600109 4.269863 3.699441 2.437798 8.279961 10.304351 10.615807 7.896204 7.488703 6.607904 10.321844 10.911073 5.584661 6.115307 7.804242 2.415071 7.820874 2.789857 1.394910 1.394721 2.415896 0.000000 9.967620 9.258826 6.638445 14.075961 14.259314 2.097920 6.915064 7.447892 8.006580 13.523304 3.370905 1.097611 2.572280 4.511605 3.887972 5.753121 2.125466 3.403152 6.070458 5.278241 7.238432 9.376668 8.743680 10.271561 9.989375 12.119235 11.618609 11.369967 0.000000 9.191548 7.800574 6.658117 12.719668 13.069006 2.126140 6.344822 6.281765 6.908154 12.255908 2.725808 1.095789 3.326325 4.071381 2.650091 5.031285 2.176451 4.315565 4.990557 3.969968 6.978154 8.213478 8.458564 9.226209 8.672234 10.877658 10.514847 10.032378 1.730224 0.000000 7.818947 9.143393 3.454465 13.058179 12.726161 2.143178 4.531514 6.264321 6.882385 12.252348 2.717128 3.367241 1.094771 2.607672 4.072297 3.926596 4.382414 2.182300 4.961714 5.020133 4.323295 8.195938 5.744074 8.671713 9.198936 10.870550 10.035217 10.494200 3.455769 4.002475 0.000000 9.308204 9.903885 5.124397 14.234758 14.080779 2.089257 6.067975 7.416956 7.997266 13.513359 3.345812 2.583825 1.098244 3.855268 4.487648 5.241760 3.582022 2.120762 6.034876 5.722901 5.985980 9.367124 7.428958 10.002619 10.239693 12.109389 11.380258 11.589226 2.180614 3.376337 1.716970 0.000000 5.874264 7.650747 2.102374 11.246727 10.832035 2.639129 2.642217 4.580251 5.093708 10.393930 2.134938 4.083535 2.455705 1.073171 3.382577 2.151647 4.797691 2.911809 3.393155 3.862645 2.620272 6.370193 4.120993 6.761202 7.469330 9.017262 8.129388 8.727228 4.636964 4.579240 1.965094 3.472830 0.000000 7.642012 5.727293 6.265716 10.709698 11.155925 2.720780 5.269849 4.520852 5.036443 10.289308 2.190763 2.538330 4.164325 3.421927 1.084185 3.872250 2.834107 4.903360 3.371883 2.112005 6.233255 6.293040 7.611095 7.412782 6.649144 8.918929 8.656072 8.011927 3.579503 2.088523 4.662974 4.702135 4.310196 0.000000 10.265901 8.503592 7.910755 13.637615 14.092327 3.377380 7.703298 7.577152 7.845544 13.229331 4.137144 2.149722 4.308507 5.439120 4.018888 6.409820 1.095172 4.521199 6.334021 5.258617 8.293350 9.167333 9.770594 10.249086 9.548243 11.847255 11.541758 10.924204 2.467790 2.459810 5.319960 4.319087 5.850831 3.314357 0.000000 8.593130 7.098238 6.681420 12.089963 12.454303 2.712456 6.229837 6.050288 6.195938 11.626324 2.972845 2.190227 3.834232 4.154110 2.781942 4.957359 1.093461 3.901765 4.845183 3.880476 6.912668 7.530052 8.338503 8.580119 7.986193 10.233964 9.881443 9.370389 3.066307 2.615870 4.734795 4.292449 4.693447 2.364295 1.766044 0.000000 9.561786 8.776577 6.772154 13.626621 13.826636 2.742291 6.927173 7.358880 7.533072 13.079173 3.656417 2.171819 3.250869 4.688851 4.048828 5.798596 1.093475 2.988611 6.053606 5.294450 7.292796 8.913419 8.749118 9.830620 9.518461 11.670129 11.181371 10.907938 2.453406 3.085255 4.324105 3.422455 4.852360 3.786292 1.761224 1.762325 0.000000 8.756585 10.331179 4.376243 14.260856 13.853528 3.377993 5.833609 7.709970 7.988038 13.419014 4.191232 4.254412 2.151170 4.123661 5.483621 5.380222 4.566804 1.095086 6.438164 6.481668 5.398662 9.327232 6.676909 9.752229 10.378447 12.029329 11.134244 11.686619 4.174575 5.256285 2.450746 2.478155 3.372582 5.950830 5.485951 4.980519 3.923701 0.000000 9.115920 9.695301 5.425867 14.064652 13.916319 2.749401 6.286433 7.564323 7.768706 13.342112 3.760960 3.142220 2.172476 4.219875 4.780071 5.493070 3.023139 1.093354 6.235162 5.934246 6.225384 9.159220 7.617634 9.807727 10.038066 11.928698 11.198406 11.400662 3.134912 4.232871 3.085792 2.436485 3.877269 4.981879 3.876637 3.515748 2.219404 1.761442 0.000000 7.433549 8.695017 3.869237 12.679119 12.369675 2.693000 4.704029 6.264075 6.403490 11.877006 3.062337 3.724386 2.179086 2.986195 4.218336 4.107715 3.769955 1.094343 5.028859 5.074480 4.585817 7.754832 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0.000000 7.836632 3.851320 3.357693 8.164191 9.236703 7.396857 2.568006 4.219004 5.329291 8.159515 6.323694 8.783673 7.426804 4.967103 6.778601 3.965135 9.440591 7.485985 4.673164 6.086954 2.209477 5.490049 1.103180 6.725325 5.039424 7.070245 7.433961 5.937278 9.450286 8.936984 6.734592 8.434626 4.876158 7.864926 10.478725 8.999443 9.564103 7.761227 8.375032 6.625767 6.767903 2.243216 1.793948 1.797992 0.000000 3.007149 5.884459 10.411151 3.979529 2.431509 10.889317 8.095371 5.711436 4.600322 2.694263 9.556090 11.406349 11.989785 9.317636 8.550185 8.079711 11.464480 12.305999 6.875257 7.199377 9.286206 3.491158 9.314771 2.184235 3.923578 2.172365 1.091887 3.448236 12.461907 10.954438 11.894398 12.910519 10.197165 8.955085 12.008020 10.499195 12.109296 13.198466 12.622854 11.514756 6.504643 7.208796 9.640193 10.176858 8.428297 0.000000 5.858228 2.945769 8.703221 2.417133 3.965622 10.564621 6.624222 5.118709 4.721441 2.680422 9.209704 11.463780 11.332914 8.510923 8.656535 7.152011 12.031145 11.826939 6.434476 7.338037 7.477605 3.484677 7.069436 3.905132 2.185565 2.165467 3.445211 1.092345 12.353509 11.058459 10.844817 12.258858 9.123122 9.396142 12.774853 11.304506 12.616958 12.485786 12.488884 11.054367 7.113347 5.636740 7.649954 7.576140 6.005573 4.331394 0.000000 0.1894676 0.0616762 0.0497185 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= 297 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 105726 LenC2= 16151 LenP2D= 48986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 320 RedAO= T EigKep= 2.81D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 294 294 295 295 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1221.15318275605 -1221.10849791717 0.044684838880 -1214.26186313117 6.846634786002 -1221.19674800697 -6.934884875799 -1217.85506751962 3.341680487355 -1221.75393679943 -3.898869279813 -1221.75863376357 -0.004696964142 -1221.78667804256 -0.028044278989 -1221.78819520158 -0.001517159018 -1221.78855989415 -0.000364692566 -1221.78866689909 -0.000107004947 -1221.78870531666 -0.000038417569 -1221.78870912686 -0.000003810201 -1221.78871093599 -0.000001809125 -1221.78871327280 -0.000002336813 -1221.78871449929 -0.000001226485 -1221.78871464532 -0.000000146036 -1221.78871465814 -0.000000012821 -1221.78871465995 -0.000000001806 -1221.78871466001 -0.000000000059 -1221.78871466013 -0.000000000128 -1221.78871466 21 1.200535475536e+03 -7.707051220476e+03 2.850310328252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329684 IEndB= 329684 NGot= 939524096 MDV= 939313773 LenX= 939313773 LenY= 939210932 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. 1.60856485e+00 -4.98789447e-01 4.48293770e-02 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 35 35 8 8 8 7 7 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 0.004056544 0.015494144 0.003970225 0.009193125 -0.015537179 -0.000423124 0.054376995 0.001417823 0.006304978 -0.019300551 -0.046784576 -0.005599386 -0.014373432 0.048961215 0.002770390 -0.018712334 0.006750044 -0.024509279 -0.001193541 0.005105738 -0.001975047 0.010284730 0.009105859 -0.038938448 -0.018517247 -0.004649907 0.040044177 -0.005887717 0.000356945 -0.000501108 0.040221179 -0.005558339 0.003029391 0.006439030 0.000544183 0.004110605 0.013661664 -0.002896653 0.001631155 0.000873767 -0.001097989 0.002231638 -0.016531694 -0.021588044 -0.003862073 0.019133938 0.012866115 -0.000187896 0.003550535 -0.016689903 0.008095799 0.003784006 0.014441836 0.009869561 0.022793975 -0.012099083 -0.009373248 0.003956546 -0.004256592 -0.000546089 -0.049909901 -0.005222350 -0.008034593 -0.006600792 -0.000292338 0.006893516 0.000226933 0.007941419 -0.005339544 -0.019711999 -0.005594263 0.000279742 -0.016699004 0.003017889 0.000901353 0.030637236 -0.001934090 0.002694806 -0.000777190 0.018819405 0.002429727 -0.003283507 -0.017546799 -0.001009335 0.004970834 0.005271755 -0.002088903 -0.007043453 -0.003355624 -0.004638292 -0.008887278 0.003700979 -0.001737617 0.005143397 -0.004864057 -0.003894044 -0.000122664 0.010953329 0.000795182 0.005460140 -0.003165196 0.000443780 0.002777312 -0.008661943 0.001601248 -0.006621746 0.000298166 0.000204589 0.002926442 0.004294509 0.003489227 0.003455398 0.007347917 0.003052487 0.002730876 -0.005587952 0.002409514 -0.005773639 0.000979503 0.001624601 -0.004945332 -0.002902467 -0.000831877 -0.003288635 0.005929603 0.000426405 -0.006046131 0.002448546 0.006774447 0.002496841 0.003320201 0.001166324 -0.008549451 0.000301640 -0.002317188 -0.005252463 0.001387922 -0.000630656 -0.005121740 -0.000771341 -0.000807120 0.054376995 0.013160753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.87008422402 -1221.87018190457 -0.000097680553 -1221.87017905983 0.000002844741 -1221.87018213969 -0.000003079866 -1221.87018219528 -0.000000055587 -1221.87018225085 -0.000000055569 -1221.87018225438 -0.000000003527 -1221.87018225565 -0.000000001276 -1221.87018225582 -0.000000000166 -1221.87018225585 -0.000000000034 -1221.87018226 10 1.198489568057e+03 -7.557379302571e+03 2.777092982108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329684 IEndB= 329684 NGot= 939524096 MDV= 939313773 LenX= 939313773 LenY= 939210932 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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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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 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 N 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 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 1.21491 0.78936 1.32123 1.26010 1.06923 0.47426 0.46166 0.29673 0.02471 0.01871 0.01831 1.21502 0.78519 1.27803 1.28035 1.09093 0.44852 0.49360 0.31320 0.01628 0.02171 0.01768 1.13251 0.85922 0.97160 0.86368 1.03923 1.29423 1.04678 0.22161 0.44610 0.39304 1.13276 0.85883 0.99100 0.92962 1.30201 1.01284 0.97054 0.41859 0.33144 0.26525 1.13276 0.85883 0.99113 0.92987 1.22256 1.04442 1.01813 0.37518 0.34800 0.29069 1.15917 0.83106 0.81535 0.74162 0.95257 0.96904 1.14730 0.06013 0.10460 0.38685 1.15914 0.83108 0.82636 0.74660 1.02167 0.98121 1.12231 0.20415 0.11358 0.43021 1.15986 0.83008 0.89464 0.81149 0.93915 1.10080 0.83052 0.04579 0.22151 0.27291 1.15982 0.83014 0.88999 0.84139 0.90386 1.04882 0.92471 0.02418 0.23840 0.26977 1.15965 0.83048 0.89317 0.64407 1.00015 0.96202 0.94966 0.17416 0.24465 0.12542 1.17443 0.81396 0.76971 0.34080 0.84143 0.93403 0.78169 -0.11621 -0.21958 0.14910 1.17432 0.81426 0.73463 0.63405 0.93103 0.80429 0.89671 0.18330 0.10490 0.09521 1.17433 0.81425 0.73500 0.63879 0.86750 0.85223 0.91160 0.14524 0.10171 0.13794 1.17421 0.81398 0.73938 0.58353 0.91827 0.92001 0.82941 0.14420 0.12223 0.25288 1.17430 0.81406 0.74610 0.54654 0.91533 0.90882 0.81384 0.04793 0.13487 0.26103 1.17439 0.81383 0.76539 0.35914 0.94953 0.83081 0.78682 -0.11317 -0.06299 0.16761 1.17424 0.81437 0.72600 0.68672 0.93125 0.92634 0.85236 0.23258 0.21412 0.10504 1.17424 0.81437 0.72599 0.68710 0.93077 0.89558 0.88496 0.22966 0.16403 0.15119 1.17425 0.81394 0.75713 0.37415 0.84279 0.91602 0.86064 0.00860 0.08696 0.21348 1.17437 0.81397 0.75380 0.57168 0.94389 0.91494 0.75426 0.04281 0.10331 0.20145 1.17459 0.81416 0.79509 0.25198 0.87087 0.86143 0.73336 0.02607 0.10333 0.15745 1.17436 0.81392 0.76679 0.34174 0.87823 0.82515 0.87704 0.02898 0.00962 -0.17965 1.17418 0.81431 0.72569 0.72582 0.90446 0.89933 0.93730 0.18101 0.18371 0.23301 1.17450 0.81387 0.73889 0.76286 0.91958 0.81363 0.79537 0.09972 0.19690 0.04267 1.17449 0.81395 0.73767 0.72651 0.88950 0.82389 0.81448 0.08695 0.19709 0.03031 1.17437 0.81399 0.76782 0.35373 0.77909 0.87977 0.92304 -0.05872 0.08751 -0.13167 1.17435 0.81399 0.75482 0.54884 0.92451 0.80662 0.89713 0.11685 0.17084 0.14541 1.17436 0.81398 0.75607 0.54567 0.90674 0.81149 0.90612 0.07831 0.18429 0.16147 0.51545 0.26646 0.51559 0.25457 0.51392 0.24035 0.51595 0.27166 0.50464 0.17295 0.51681 0.24338 0.50829 0.26745 0.51025 0.24597 0.51068 0.26496 0.50803 0.26428 0.51120 0.27554 0.50975 0.23476 0.50869 0.21371 0.47533 0.16270 0.50300 0.24068 0.50365 0.23830 0.50968 0.25527 0.50226 0.18991 0.50215 0.19117 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 Br Br O O O N N 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 0.050798 0.039486 -0.267991 -0.212872 -0.211582 -0.167694 -0.436294 -0.106747 -0.131081 0.016567 0.530630 -0.372695 -0.378594 -0.498101 -0.362810 0.328649 -0.663012 -0.657907 -0.047958 -0.274481 0.211665 0.463820 -0.778822 -0.357989 -0.294848 0.411086 -0.353355 -0.338514 0.218094 0.229842 0.245731 0.212395 0.322409 0.239816 0.224261 0.243787 0.224359 0.227693 0.213264 0.255488 0.277602 0.361973 0.256318 0.258048 0.235054 0.307834 0.306681 0.00000 4.62562744e+00 -5.89986163e-01 1.96058035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.7572 -1.4996 0.4983 11.8629 -203.6953 -173.6319 -184.8626 -21.8627 5.0038 -1.8338 -16.2987 13.7647 2.5340 -21.8627 5.0038 -1.8338 904.2838 38.5082 -40.4080 37.5413 -84.2868 16.7759 37.2588 15.1640 -7.3750 -6.5028 -21945.8172 -3163.0392 -2022.2665 -732.3609 79.5186 -413.6608 807.3912 27.4206 800.6730 -3724.4815 -3616.1054 -864.8139 357.4293 89.0798 -75.0582 0 -1221.8701823 9.38E-9 3.83E-5 -12.1176636,10.2337132,1.8839505,-16.2543929,3.7201713,-1.3633734 C01 [X(C18H19Br2N5O3)] 4.6256274 -0.5899862 0.196058 @ 0.000010710 0.000017389 -0.000010683 0.000006581 0.000002911 0.000002988 0.000033431 0.000005629 0.000000125 0.000023317 -0.000016390 0.000018531 0.000023293 0.000006730 -0.000011824 0.000003388 -0.000018698 0.000040818 0.000014682 0.000010503 -0.000005950 -0.000097116 -0.000149176 0.000075854 0.000186808 0.000131476 -0.000040383 -0.000130988 0.000016075 -0.000010502 -0.000007607 -0.000008706 -0.000047916 -0.000015980 0.000004917 -0.000018713 0.000002042 -0.000000833 -0.000023944 0.000014316 -0.000010769 0.000018115 0.000018552 -0.000007935 0.000025639 -0.000000733 -0.000009106 0.000004280 -0.000003099 -0.000006073 0.000022694 -0.000005742 0.000026575 0.000007379 -0.000008035 0.000009753 -0.000024585 -0.000017771 0.000030086 -0.000005159 -0.000023953 -0.000029824 -0.000052096 -0.000205499 0.000018394 0.000013689 0.000023720 0.000072193 0.000023288 0.000064471 -0.000009371 -0.000000117 0.000075980 -0.000015007 0.000007959 0.000111841 -0.000005946 -0.000001208 -0.000013474 0.000005139 -0.000014994 -0.000050106 -0.000005510 0.000002324 0.000009010 0.000008158 -0.000000165 -0.000001140 -0.000003290 0.000002639 0.000004327 -0.000011260 0.000001080 0.000012006 0.000000462 0.000005790 -0.000011928 0.000003319 0.000001719 0.000010404 -0.000005470 0.000002234 -0.000007131 -0.000005416 0.000009662 -0.000008520 0.000010025 -0.000000599 0.000014829 0.000002097 -0.000002351 0.000006224 0.000002276 -0.000002258 -0.000001616 -0.000013134 0.000000818 -0.000002373 0.000005737 -0.000004217 0.000003502 -0.000012194 -0.000001021 -0.000012026 0.000002021 0.000014622 -0.000016068 -0.000013831 -0.000004661 -0.000006717 -0.000022445 -0.000010887 -0.000021777 -0.000014901 -0.000007375 -0.000005536 0.000003501 0.000003392 0.000001500 -0.000000081 -0.000004029 494.0322999999998 AuxInfo=1/0/N:17,18,23,12,13,15,20,27,28,14,21,11,26,24,25,19,16,22,1,2,7,8,9,6,10,3,4,5/E:(1,2)(4,5)(8,9)(14,15)(19,20)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1/rA:47BrBrO1O1O1NNN2N2NC3CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s6;s11;s11;s7s14;s12;s13;s8s16;s15s19;s3s7;s9;s21;s1s22;s2s22;s10;s24s26;s25s26;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s23;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000104243 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H19Br2N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 494.0322999999998 0 1 AuxInfo=1/0/N:17,18,23,12,13,15,20,27,28,14,21,11,26,24,25,19,16,22,1,2,7,8,9,6,10,3,4,5/E:(1,2)(4,5)(8,9)(14,15)(19,20)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1/rA:47BrBrO1O1O1NNN2N2NC3CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s6;s11;s11;s7s14;s12;s13;s8s16;s15s19;s3s7;s9;s21;s1s22;s2s22;s10;s24s26;s25s26;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s23;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14639.inp" -scrdir="/scratch/" chk=000104243-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 000104243 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 79 79 16 16 16 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000057 0.115751 0.024607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094412e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2359.9265817185 320 738 320 100 100 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 47 47 47 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 0 494.0322999999998 AuxInfo=1/0/N:17,18,23,12,13,15,20,27,28,14,21,11,26,24,25,19,16,22,1,2,7,8,9,6,10,3,4,5/E:(1,2)(4,5)(8,9)(14,15)(19,20)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1/rA:47BrBrO1O1O1NNN2N2NC3CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s6;s11;s11;s7s14;s12;s13;s8s16;s15s19;s3s7;s9;s21;s1s22;s2s22;s10;s24s26;s25s26;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s23;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.914164 0.000000 8.889491 6.011273 0.000000 6.530995 5.348614 10.972306 0.000000 5.415437 6.505274 11.740866 2.286727 0.000000 8.433857 7.958396 4.875898 12.675631 12.823358 0.000000 6.666365 4.018692 2.346133 8.850142 9.482029 4.928750 0.000000 4.185936 3.101879 4.954790 7.115774 7.354434 5.638379 2.646218 0.000000 3.043902 3.385833 6.270741 6.449032 6.404400 6.419353 3.965273 1.319652 0.000000 5.370050 5.332470 10.755254 1.294680 1.294364 12.092911 8.531388 6.543282 5.717495 0.000000 7.195081 6.663448 4.277620 11.302448 11.456885 1.387561 3.778469 4.251517 5.053537 10.716854 0.000000 8.789810 8.987704 6.358949 13.474881 13.450993 1.484277 6.264421 6.559033 7.120477 12.810106 2.505075 0.000000 9.632695 8.592110 4.435900 13.533584 13.834188 1.486448 5.194746 6.507630 7.462353 13.035625 2.502275 2.538955 0.000000 7.232671 5.846587 2.899892 10.695358 11.050188 2.449007 2.480977 3.695915 4.780755 10.216296 1.433267 3.821066 2.881705 0.000000 6.075269 6.378791 5.351607 10.598661 10.554694 2.466993 4.243891 3.760940 4.217366 9.909938 1.448305 2.905262 3.837548 2.478015 0.000000 6.231122 4.563515 2.971940 9.323908 9.721646 3.727857 1.407810 2.396473 3.600495 8.862052 2.462075 4.967137 4.284475 1.402903 2.839273 0.000000 8.653846 9.742320 7.094899 13.902805 13.650868 2.544827 6.910296 7.009065 7.456656 13.127351 3.300458 1.546811 3.461535 4.576443 3.425857 5.610142 0.000000 9.890316 9.176909 4.385512 13.969971 14.194471 2.548493 5.411368 6.921963 7.925412 13.437612 3.290513 3.473034 1.546445 3.386030 4.588442 4.680963 3.792966 0.000000 4.914112 4.147701 4.391602 8.467284 8.652130 4.253279 2.415697 1.389972 2.309205 7.878829 2.866025 5.181532 5.182220 2.476166 2.453361 1.448288 5.689173 5.676366 0.000000 4.860103 5.238326 5.387832 9.227440 9.171140 3.731359 3.723646 2.513458 2.831102 8.522971 2.465921 4.294569 4.968142 2.844390 1.389390 2.472481 4.713113 5.604121 1.427764 0.000000 7.979028 4.871502 1.269028 9.725711 10.526027 5.388811 1.395048 4.018242 5.331531 9.526255 4.492335 6.834526 5.263245 3.062568 5.276727 2.525718 7.527643 5.303486 3.764068 4.984607 0.000000 2.928443 2.991917 7.104957 5.061197 5.064833 7.785439 4.759635 2.330897 1.402895 4.325178 6.410096 8.516626 8.773246 6.010659 5.614902 4.725233 8.853576 9.204404 3.592200 4.228853 6.020746 0.000000 8.451471 4.751779 2.446534 9.247680 10.255347 6.912529 2.457788 4.678343 5.903452 9.202393 5.981970 8.354208 6.751564 4.562269 6.655878 3.825984 9.020622 6.709749 4.827744 6.176289 1.524397 6.269725 0.000000 1.953636 4.292759 8.368475 4.783570 4.165755 8.748409 6.034850 3.553349 2.417567 3.757901 7.400779 9.336538 9.826315 7.145473 6.449526 5.920039 9.491671 10.188055 4.694300 5.077470 7.296632 1.438522 7.517133 0.000000 4.248390 1.965418 7.173726 4.168725 4.794569 8.515792 4.910186 2.996291 2.546841 3.766234 7.143685 9.372517 9.369599 6.546127 6.526270 5.196063 9.872939 9.852025 4.322872 5.186267 6.000650 1.438391 5.967816 2.435506 0.000000 4.208633 4.197940 9.449429 2.374207 2.372915 10.624716 7.178052 5.087920 4.245647 1.472979 9.248578 11.345375 11.579357 8.771586 8.443862 7.429820 11.667205 11.988754 6.413536 7.056362 8.246587 2.852209 8.065449 2.409648 2.422177 0.000000 2.887516 4.793927 9.452308 3.650049 2.769928 10.116838 7.128905 4.779680 3.725587 2.489455 8.760708 10.717866 11.170305 8.443038 7.826351 7.168158 10.885093 11.528556 6.005362 6.448412 8.312033 2.495739 8.332650 1.397138 2.832024 1.413146 0.000000 4.766510 2.860960 8.404371 2.767833 3.646196 9.914751 6.197056 4.375498 3.807688 2.486123 8.542609 10.749493 10.767855 7.937866 7.889498 6.577274 11.224347 11.233408 5.715867 6.533745 7.191391 2.487669 6.954765 2.813246 1.401525 1.411379 2.467401 0.000000 9.878624 9.786081 6.800100 14.418985 14.469737 2.096233 7.000208 7.512874 8.125973 13.795938 3.356180 1.104345 2.563074 4.528775 3.932324 5.777401 2.178676 3.579412 6.128729 5.313104 7.421218 9.512291 8.942544 10.378508 10.302106 12.334186 11.752247 11.683769 0.000000 8.394504 8.666413 6.804790 13.024407 12.977689 2.122818 6.406763 6.343655 6.757115 12.352921 2.705658 1.105396 3.370144 4.095868 2.643218 5.051912 2.190088 4.466754 5.017607 3.959446 7.132896 8.133025 8.624421 8.920781 8.992269 10.906815 10.278000 10.339023 1.767472 0.000000 9.741296 8.011024 3.704017 13.120381 13.596964 2.121654 4.670342 6.260946 7.314331 12.719081 2.700099 3.364824 1.105092 2.624628 4.104790 3.950992 4.455705 2.185691 5.019245 5.047006 4.587462 8.551611 6.032417 9.713250 8.987961 11.287408 11.010027 10.369551 3.389882 3.985266 0.000000 10.510842 9.493541 5.391028 14.469731 14.769981 2.097454 6.235837 7.479198 8.379747 13.974408 3.356224 2.559837 1.104558 3.912955 4.548683 5.308196 3.556322 2.180567 6.132376 5.781923 6.273644 9.707436 7.743067 10.749612 10.304905 12.517402 12.099639 11.702909 2.103760 3.396466 1.770819 0.000000 8.203451 6.374805 2.152188 11.363221 11.842207 2.732868 2.694816 4.529987 5.707766 10.960217 2.215114 4.213081 2.558402 1.088847 3.484273 2.133646 5.009660 2.881883 3.444466 3.932539 2.737250 6.858633 4.251995 8.039357 7.266689 9.541988 9.297780 8.633063 4.717167 4.671332 2.056079 3.602937 0.000000 6.346464 7.252996 6.371511 11.235501 11.043976 2.726239 5.335224 4.649057 4.883852 10.482703 2.212359 2.559116 4.208269 3.473529 1.092024 3.931174 2.906812 5.006878 3.433858 2.141785 6.356933 6.265279 7.746541 6.946630 7.266359 9.034893 8.316440 8.586759 3.599954 2.052623 4.660964 4.713854 4.404389 0.000000 9.152757 10.562312 8.170938 14.581433 14.235165 3.483705 7.930659 7.842332 8.166265 13.766985 4.260806 2.186420 4.377120 5.600846 4.185041 6.596470 1.105384 4.773313 6.550108 5.440561 8.592813 9.552668 10.088016 10.105443 10.617484 12.322637 11.484453 11.943365 2.518622 2.503321 5.370005 4.267163 6.064081 3.438410 0.000000 7.641395 9.169935 6.957937 13.085223 12.729721 2.831493 6.473807 6.295738 6.649100 12.258851 3.111863 2.203988 3.947316 4.342459 2.915595 5.161424 1.103636 4.155196 5.053175 4.032935 7.226527 8.027108 8.670155 8.574019 9.126025 10.808702 9.963140 10.449188 3.106056 2.575373 4.845793 4.299523 4.940964 2.406664 1.789148 0.000000 9.293683 10.274931 7.004553 14.517746 14.292650 2.838326 7.114905 7.521007 8.081128 13.756333 3.730966 2.200280 3.310388 4.800501 4.154256 5.923798 1.103545 3.232000 6.204761 5.407027 7.564949 9.467235 9.041852 10.127932 10.462910 12.292302 11.523457 11.825150 2.527503 3.110996 4.392477 3.374915 5.031607 3.834090 1.788218 1.785156 0.000000 10.870237 9.773239 4.489032 14.677755 15.011752 3.483980 5.934628 7.725628 8.803128 14.209168 4.247028 4.386056 2.182021 4.141662 5.608759 5.401715 4.771353 1.105032 6.533017 6.585066 5.574391 10.037631 6.877962 11.075880 10.588345 12.777379 12.390626 11.956298 4.288007 5.379136 2.492625 2.518785 3.405714 6.058357 5.682544 5.219647 4.125580 0.000000 10.049031 9.933257 5.390577 14.554591 14.623256 2.849456 6.222238 7.465603 8.359400 13.942457 3.728758 3.335402 2.203209 4.118324 4.823175 5.378528 3.240068 1.103965 6.195183 5.927613 6.233222 9.675726 7.637712 10.548557 10.446795 12.484727 11.913353 11.826818 3.416158 4.416100 3.110093 2.531257 3.812837 5.040923 4.135899 3.674912 2.439747 1.789230 0.000000 9.169157 8.484363 3.684216 13.159782 13.375548 2.835217 4.604697 6.183754 7.227698 12.625395 3.098669 3.961012 2.202373 2.869089 4.349524 3.988874 4.169236 1.102892 5.034123 5.150966 4.499616 8.453927 5.868625 9.424329 9.095495 11.191704 10.740440 10.454802 4.321619 4.855804 2.565465 3.106288 2.367429 4.938524 5.234640 4.246557 3.688343 1.784058 1.789454 0.000000 4.083774 5.375038 6.414336 8.814415 8.562158 4.630594 4.580162 2.763759 2.539242 8.017081 3.467073 4.947433 5.954392 3.938486 2.167949 3.454974 5.220463 6.595655 2.166205 1.094498 5.909493 3.863527 6.988711 4.482143 4.977188 6.577518 5.840913 6.230061 5.984445 4.452345 6.087616 6.704223 5.026230 2.482031 5.790977 4.445181 6.013408 7.607482 6.825709 6.158253 0.000000 6.045174 3.173473 3.254846 7.836460 8.497578 5.745658 1.031688 2.097261 3.350044 7.530721 4.494349 6.999005 6.148062 3.337460 4.679929 2.033196 7.590778 6.380423 2.443110 3.867128 2.103251 3.921903 2.582581 5.212387 3.962445 6.200587 6.222618 5.210119 7.799569 7.035344 5.652048 7.184207 3.696667 5.744813 8.574337 7.051596 7.867760 6.941472 7.140144 5.545768 4.529809 0.000000 8.750119 5.577234 2.830211 9.691464 10.600938 7.365810 3.112700 5.260076 6.452537 9.610828 6.485743 8.805311 7.128956 5.078388 7.192054 4.415628 9.324819 6.846335 5.417431 6.742460 2.156440 6.792248 1.104889 7.927154 6.574720 8.510987 8.718619 7.502185 9.402727 9.173457 6.500054 8.142451 4.703258 8.270081 10.414176 8.943769 9.239626 6.958523 7.715089 5.926218 7.550746 3.238268 0.000000 9.420667 5.207242 2.692645 9.796633 10.980799 7.354800 3.252344 5.531269 6.756106 9.868429 6.539618 8.818791 7.042407 5.119510 7.319195 4.544871 9.609550 7.075869 5.620584 6.929441 2.151465 7.096743 1.102548 8.395619 6.657254 8.786419 9.165005 7.588672 9.302358 9.093209 6.201336 7.952986 4.664397 8.400341 10.670421 9.360135 9.613643 7.106911 8.075661 6.342195 7.774261 3.457890 1.776832 0.000000 7.836632 3.851320 3.357693 8.164191 9.236702 7.396857 2.568006 4.219005 5.329290 8.159514 6.323694 8.783673 7.426804 4.967103 6.778600 3.965134 9.440591 7.485984 4.673164 6.086954 2.209478 5.490049 1.103179 6.725324 5.039424 7.070245 7.433961 5.937278 9.450286 8.936984 6.734592 8.434626 4.876158 7.864927 10.478725 8.999443 9.564103 7.761227 8.375032 6.625768 6.767903 2.243216 1.793948 1.797992 0.000000 3.007148 5.884458 10.411151 3.979529 2.431509 10.889317 8.095371 5.711435 4.600322 2.694264 9.556090 11.406348 11.989785 9.317635 8.550185 8.079711 11.464479 12.305998 6.875257 7.199377 9.286206 3.491157 9.314770 2.184235 3.923578 2.172365 1.091886 3.448236 12.461907 10.954438 11.894398 12.910519 10.197164 8.955085 12.008020 10.499195 12.109295 13.198466 12.622854 11.514756 6.504643 7.208796 9.640193 10.176858 8.428296 0.000000 5.858229 2.945769 8.703221 2.417133 3.965622 10.564622 6.624222 5.118709 4.721441 2.680422 9.209705 11.463780 11.332914 8.510923 8.656535 7.152011 12.031145 11.826939 6.434476 7.338038 7.477605 3.484678 7.069436 3.905133 2.185565 2.165467 3.445212 1.092345 12.353510 11.058459 10.844817 12.258858 9.123122 9.396143 12.774853 11.304507 12.616958 12.485785 12.488884 11.054368 7.113348 5.636740 7.649954 7.576140 6.005573 4.331394 0.000000 C18H19Br2N5O3 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 0 494.0322999999998 AuxInfo=1/0/N:17,18,23,12,13,15,20,27,28,14,21,11,26,24,25,19,16,22,1,2,7,8,9,6,10,3,4,5/E:(1,2)(4,5)(8,9)(14,15)(19,20)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1/rA:47BrBrO1O1O1NNN2N2NC3CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;s6;s6;s6;s11;s11;s7s14;s12;s13;s8s16;s15s19;s3s7;s9;s21;s1s22;s2s22;s10;s24s26;s25s26;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s23;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1894676 0.0616762 0.0497185 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= 105726 LenC2= 16151 LenP2D= 48986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 320 RedAO= T EigKep= 2.81D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 294 294 295 295 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1221.27174106681 -1221.32574157223 -0.054000505414 -1215.08171197945 6.244029592779 -1221.40891181570 -6.327199836255 -1219.36441821474 2.044493600965 -1221.73808156925 -2.373663354512 -1221.54843274498 0.189648824273 -1221.78700355565 -0.238570810674 -1221.86268484190 -0.075681286250 -1221.86639139773 -0.003706555825 -1221.86976029608 -0.003368898355 -1221.87003091103 -0.000270614946 -1221.87013259344 -0.000101682413 -1221.87015165468 -0.000019061239 -1221.87015755840 -0.000005903717 -1221.87016352004 -0.000005961644 -1221.87017034891 -0.000006828873 -1221.87017068780 -0.000000338890 -1221.87017075779 -0.000000069986 -1221.87017076514 -0.000000007353 -1221.87017076499 0.000000000156 -1221.87017076498 0.000000000006 -1221.87017076494 0.000000000038 -1221.87017076 23 1.198489578534e+03 -7.557379208214e+03 2.777092877197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330208 IEndB= 330208 NGot= 939524096 MDV= 939313249 LenX= 939313249 LenY= 939210408 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523302 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 143 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 7.87D+03 6.73D+01. AX will form 143 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.52D+03 8.56D+00. 141 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 5.53D+00 3.19D-01. 141 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 6.55D-03 9.14D-03. 106 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.00D-06 1.17D-04. 24 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.03D-10 3.34D-06. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 6.24D-14 1.57D-08. 1 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 2.37D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 700 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 425.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 791.684 -21.782 326.193 -20.138 1.791 157.610 2069.538 -58.446 669.487 -106.648 -18.616 268.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8899.600S 2017-07-28T23:33:02.000+02:00 -18.79509 -18.79497 -18.75070 -14.20674 -14.06192 -14.06096 -14.05088 -14.04902 -10.02103 -9.99111 -9.98631 -9.98516 -9.98323 -9.98157 -9.97850 -9.96403 -9.95871 -9.95175 -9.94796 -9.94651 -9.93047 -9.92828 -9.91587 -9.91422 -9.91147 -9.90697 -1.10330 -0.96463 -0.95775 -0.94812 -0.90220 -0.87898 -0.84167 -0.79792 -0.78377 -0.77651 -0.75211 -0.72898 -0.72154 -0.70910 -0.69800 -0.69301 -0.67483 -0.66055 -0.62774 -0.60664 -0.59325 -0.58204 -0.57230 -0.55244 -0.53376 -0.53280 -0.50699 -0.49736 -0.48531 -0.47457 -0.46557 -0.46478 -0.46214 -0.43852 -0.43053 -0.42270 -0.42013 -0.41748 -0.41718 -0.41329 -0.41084 -0.40503 -0.40052 -0.39503 -0.39079 -0.38530 -0.37872 -0.37090 -0.36525 -0.36250 -0.35778 -0.35344 -0.35047 -0.34582 -0.34285 -0.33671 -0.32935 -0.32815 -0.31807 -0.31300 -0.29509 -0.28406 -0.27455 -0.27036 -0.26328 -0.25912 -0.25287 -0.24991 -0.23621 -0.23423 -0.21919 -0.21742 -0.19744 -0.19279 -0.14316 -0.11717 -0.07973 -0.07206 -0.06717 -0.04575 -0.04227 -0.01964 -0.01270 0.02702 0.03603 0.03912 0.04673 0.04940 0.05203 0.05595 0.05999 0.06717 0.07192 0.07751 0.08179 0.09090 0.09236 0.10093 0.10243 0.10386 0.10733 0.11429 0.12508 0.12834 0.13118 0.14117 0.14255 0.14835 0.15247 0.15483 0.15972 0.16270 0.16351 0.16817 0.17300 0.17918 0.18172 0.18714 0.18965 0.19363 0.19819 0.20566 0.20679 0.21030 0.22298 0.22657 0.23139 0.24107 0.24624 0.25122 0.25422 0.25682 0.26140 0.26688 0.26944 0.27772 0.27916 0.28346 0.28534 0.30245 0.30267 0.30428 0.31476 0.31698 0.31886 0.32450 0.32902 0.33009 0.33253 0.33692 0.34143 0.34826 0.35483 0.35598 0.36291 0.36733 0.37255 0.37557 0.37878 0.38339 0.38370 0.38697 0.39141 0.39509 0.39702 0.40246 0.41088 0.41484 0.41751 0.42405 0.42731 0.43581 0.44422 0.44650 0.45129 0.46221 0.46718 0.47349 0.47924 0.48613 0.48914 0.49522 0.49712 0.50977 0.52182 0.52513 0.53498 0.53591 0.54448 0.56727 0.57067 0.57506 0.58590 0.58741 0.59728 0.61307 0.62000 0.62389 0.64162 0.65801 0.66706 0.67659 0.68176 0.68870 0.69189 0.70159 0.71607 0.71926 0.73699 0.74225 0.75431 0.77012 0.77290 0.79118 0.81114 0.82492 0.83071 0.84250 0.86557 0.87016 0.90906 0.91128 0.92550 0.93115 0.93916 0.95450 0.96076 0.96767 0.98349 0.99526 1.00313 1.03551 1.03959 1.04968 1.05113 1.05600 1.06080 1.06812 1.07820 1.08504 1.09091 1.09972 1.10593 1.12317 1.14292 1.14894 1.15226 1.19010 1.19851 1.21713 1.23165 1.24615 1.25970 1.27980 1.36233 1.36674 1.36867 1.41971 1.44310 1.45959 1.50897 1.52960 1.56305 1.58546 1.68038 1.74880 7.50183 8.17244 22.23922 22.28025 22.40081 22.48728 22.51667 22.52266 22.53898 22.56435 22.57757 22.59384 22.61208 22.62292 22.63003 22.66169 22.67517 22.73148 22.75090 22.77478 31.34810 31.46503 31.50151 31.53564 31.57948 41.45441 41.53174 41.55987 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 Br Br O O O N N 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 0.050728 0.039320 -0.268021 -0.212879 -0.211590 -0.167655 -0.436479 -0.106781 -0.131064 0.016532 0.530479 -0.372735 -0.378566 -0.498099 -0.362818 0.328882 -0.663084 -0.658014 -0.048161 -0.274349 0.211756 0.463815 -0.778801 -0.357825 -0.294689 0.411235 -0.353313 -0.338764 0.218094 0.229876 0.245729 0.212407 0.322449 0.239837 0.224275 0.243816 0.224379 0.227717 0.213313 0.255500 0.277607 0.361986 0.256300 0.258038 0.235061 0.307835 0.306722 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 Br Br O O O N N N N N C C C C C C C C C C C C C C C C C C 0.050728 0.039320 -0.268021 -0.212879 -0.211590 -0.167655 -0.074494 -0.106781 -0.131064 0.016532 0.530479 0.075235 0.079569 -0.175651 -0.122981 0.328882 0.029386 0.038516 -0.048161 0.003258 0.211756 0.463815 -0.029402 -0.357825 -0.294689 0.411235 -0.045478 -0.032042 0.00000 4.59538178e+00 -7.60293310e-01 -2.92852429e-01 7.91684349e+02 -2.17816823e+01 3.26192734e+02 -2.01381453e+01 1.79110076e+00 1.57609891e+02 -4.6598 -2.6992 -0.0008 -0.0003 0.0003 2.0025 11.3307 16.9454 23.0569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2761 16.9078 23.0392 30.0033 38.3561 50.0364 58.1711 59.0331 68.4507 77.7514 90.6586 102.6749 112.0875 113.9518 130.1953 134.4081 148.1668 161.1491 181.9271 193.5114 199.3400 212.3943 236.8716 246.4151 263.4140 271.3173 289.5279 299.4441 306.9985 335.5322 346.5541 366.9761 386.9213 412.7836 457.2411 477.4013 493.8665 499.6497 504.2469 519.4096 526.2858 541.2833 560.8186 585.6202 602.5784 644.9604 653.1554 659.9795 692.6763 699.2910 703.8957 736.1553 755.1529 779.6179 782.6762 792.0215 816.8574 836.8632 844.1089 857.4575 870.1185 907.6066 915.2921 920.2590 924.7002 933.1060 957.1752 979.6303 1004.7670 1021.2207 1027.3430 1041.8258 1064.4402 1085.9985 1092.4130 1106.3891 1113.7249 1153.3146 1170.7112 1181.5990 1192.3041 1199.4676 1212.2242 1233.0873 1266.4960 1285.8675 1294.7885 1305.4856 1326.4054 1336.4249 1340.8141 1359.0000 1365.9869 1379.6145 1384.4084 1389.6003 1390.3067 1396.5142 1398.8570 1406.5458 1450.0275 1461.4639 1464.9045 1470.2701 1473.0880 1476.5293 1487.4554 1489.1241 1502.3619 1508.1618 1522.5652 1540.3876 1549.1540 1570.1481 1610.5169 1629.5454 2991.0923 2994.3066 2997.2882 3003.7408 3007.5914 3054.7284 3062.0408 3087.9198 3091.1859 3091.5557 3099.3549 3104.5588 3110.0986 3157.0119 3181.1944 3186.4869 3192.9210 3206.4842 3394.2413 7.1650 11.6613 7.2357 3.0118 1.2576 5.0294 7.8201 5.2180 3.9383 4.2878 5.4705 4.5149 6.1908 4.0911 15.9206 5.8977 3.8416 7.5460 1.7017 4.1040 2.9738 1.1503 3.9931 17.3462 3.8289 3.0822 3.5957 12.0340 9.2849 7.3536 3.9348 6.1278 5.1507 5.3422 3.3232 4.0126 3.6508 5.0743 5.2633 4.2045 3.7221 4.0976 4.6042 3.2333 5.8514 6.1432 4.2197 5.7377 7.9102 6.9189 8.1220 6.2860 3.9691 1.3187 1.7555 2.3455 1.6181 1.2094 4.3442 2.9448 8.2422 1.4680 1.3506 2.1120 1.4622 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