Gaussian 09 GINC-KIMIK2021 CBGUSER 000252078 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.09299999999973 0 1 AuxInfo=1/0/N:25,23,24,18,19,20,21,9,15,14,22,13,10,11,16,8,17,12,1,6,5,4,7,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:42BrOOOO1O1OC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8s9;s2s8;s4s8;s6s9;s13;s11;s3s15;s1s12s16;s14;s14;s18;s19;s7s20s21;s2;s3;s7;s9;s9;s15;s18;s19;s20;s21;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20653.inp" -scrdir="/scratch/" chk=000252078.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252078 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 79 16 16 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 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 (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 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 9 11 12 13 14 14 15 15 16 18 18 19 19 20 20 21 21 23 23 23 24 24 24 25 25 25 17 11 23 16 24 12 33 10 13 22 25 10 11 12 10 13 26 27 15 17 14 18 19 16 28 17 20 29 21 30 22 31 22 32 34 35 36 37 38 39 40 41 42 1.8866 1.3679 1.4543 1.3543 1.4495 1.329 1.0718 1.2368 1.212 1.3694 1.4501 1.4532 1.4231 1.4319 1.5092 1.5187 1.1164 1.115 1.386 1.422 1.4881 1.4 1.4142 1.4199 1.086 1.4002 1.3961 1.093 1.3853 1.097 1.403 1.0843 1.4135 1.0885 1.095 1.0984 1.0936 1.0998 1.0938 1.0938 1.0938 1.0934 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 12 22 10 10 11 10 10 10 13 13 26 5 5 8 2 2 8 4 4 8 6 6 9 13 13 18 11 11 16 3 3 15 1 1 12 14 14 20 14 14 21 18 18 22 19 19 22 7 7 20 2 2 2 34 34 35 3 3 3 37 37 38 7 7 7 40 40 41 2 3 4 7 8 8 8 9 9 9 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 33 25 11 12 12 13 26 27 26 27 27 8 9 9 8 15 15 8 17 17 9 14 14 18 19 19 16 28 28 15 17 17 12 16 16 20 29 29 21 30 30 22 31 31 22 32 32 20 21 21 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.7496 123.7248 113.4226 118.2978 125.1241 118.5966 116.2557 113.5693 108.8521 109.2167 108.1738 110.8079 105.9148 120.5182 117.7819 121.6539 114.28 123.216 122.4867 121.517 116.0811 122.4001 121.6319 121.528 116.8119 123.4292 117.2235 119.3462 119.6484 122.8045 117.5465 108.7131 130.395 120.8886 117.0786 124.6283 118.2918 121.0622 120.1607 118.7766 120.8583 118.6983 120.4434 118.4461 120.0419 121.5107 118.577 121.8967 119.5259 125.5794 112.7111 121.7087 110.2361 101.5131 109.89 110.8862 112.1148 111.7096 100.614 110.305 110.6412 110.7324 110.6892 113.1709 110.3294 110.3169 101.6288 112.1456 110.9415 111.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 11 11 11 24 24 16 16 16 33 33 25 25 22 22 22 11 11 12 12 10 10 12 12 10 10 11 11 13 13 26 26 27 27 10 10 26 26 27 27 2 2 8 8 4 4 8 8 6 6 9 9 13 13 19 19 13 13 18 18 11 11 28 28 3 3 15 15 14 14 29 29 14 14 30 30 18 18 31 31 19 19 32 32 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 23 23 23 16 16 24 24 24 12 12 22 22 25 25 25 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 15 34 35 36 15 17 37 38 39 8 17 20 21 40 41 42 5 9 5 9 2 15 2 15 4 17 4 17 5 8 5 8 5 8 6 14 6 14 6 14 16 28 16 28 1 16 1 16 18 19 18 19 20 29 20 29 21 30 21 30 3 17 3 17 1 12 1 12 22 31 22 31 22 32 22 32 7 21 7 21 7 20 7 20 174.2982 -7.182 -56.8916 -174.4634 67.1682 177.3825 -3.2864 -176.5033 66.5366 -59.4579 -1.2341 179.2393 1.5692 -178.7485 61.4591 -63.0019 179.1945 176.1952 -1.2827 -5.6407 176.8813 -4.5616 176.9064 177.2359 -1.2961 3.1253 -177.3784 -178.5491 0.9472 109.4302 -73.0255 -11.1359 166.4084 -126.3411 51.2032 -15.7231 166.1804 105.2247 -72.8719 -139.0859 42.8176 -178.2133 2.0854 0.1872 -179.5141 0.4129 -179.9772 -179.109 0.5009 171.71 -7.9069 -10.1914 170.1917 -179.7463 0.0024 -0.1372 179.6116 179.8887 -0.0661 0.2555 -179.6993 -179.2269 1.3668 0.49 -178.9164 -1.3618 179.0603 177.8999 -1.678 -0.2035 -179.7884 -179.9556 0.4595 -0.0274 179.7512 179.9266 -0.2947 -179.9034 0.4412 -0.3249 -179.9803 179.9766 -0.3272 0.1926 179.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 252 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 42 42 42 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= 16836 NPrTT= 86052 LenC2= 13801 LenP2D= 42957. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 2.28D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00349 0.00586 0.00809 0.00944 0.01028 0.01622 0.01655 0.01688 0.01800 0.01879 0.01946 0.01961 0.01983 0.01996 0.02025 0.02048 0.02065 0.02081 0.02090 0.02094 0.02106 0.02108 0.02122 0.02148 0.02149 0.02279 0.02932 0.03302 0.04090 0.05188 0.06345 0.09851 0.09943 0.09980 0.10067 0.10614 0.10622 0.10704 0.12775 0.13967 0.15334 0.15930 0.15978 0.15993 0.15999 0.16000 0.16001 0.16001 0.16008 0.16014 0.16091 0.16126 0.16158 0.16537 0.16660 0.18998 0.21464 0.21970 0.22403 0.22935 0.23556 0.23623 0.24069 0.24733 0.24954 0.24986 0.25002 0.25022 0.25061 0.25091 0.25331 0.25765 0.26147 0.29309 0.30807 0.31585 0.31966 0.32344 0.33158 0.33290 0.33738 0.33822 0.33861 0.34018 0.34266 0.34359 0.34385 0.34398 0.34415 0.34452 0.34714 0.34995 0.35468 0.35863 0.37053 0.37937 0.38136 0.38854 0.39688 0.40367 0.40740 0.41391 0.41649 0.43484 0.44551 0.45225 0.45612 0.45767 0.47162 0.48738 0.50742 0.51791 0.53028 0.61636 0.68021 0.78175 0.78389 0.94537 1.57201 RFO step: Lambda=-7.13024463D-08. 1 2 3 0.00290111 0.00000213 0.00000000 0.00000072 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 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 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 3.68345 2.63838 2.77447 2.63071 2.79731 2.56916 2.01256 2.46082 2.38999 2.63711 2.77407 2.76132 2.72124 2.74835 2.86525 2.91537 2.09151 2.08451 2.64401 2.69189 2.82508 2.68136 2.69596 2.69125 2.06182 2.67113 2.66416 2.06933 2.64510 2.06908 2.68185 2.06697 2.68719 2.06747 2.08923 2.07799 2.09041 2.08177 2.08084 2.08520 2.09131 2.09159 2.07736 2.06603 2.12497 1.85655 2.05936 2.18546 2.05421 2.04351 1.98116 1.86172 1.92227 1.89713 1.90065 1.89905 2.09125 2.02934 2.16258 2.03790 2.13172 2.11356 2.10029 2.06686 2.11593 2.11345 2.11578 2.05350 2.15025 2.06708 2.06583 2.11254 2.13948 2.03098 1.96979 2.22052 2.09172 2.03543 2.15740 2.08763 2.11716 2.10119 2.06480 2.11327 2.05857 2.11135 2.08285 2.08685 2.11348 2.09054 2.12408 2.06855 2.17460 2.01188 2.09670 1.93346 1.82984 1.93747 1.91812 1.92188 1.92125 1.82182 1.93021 1.94135 1.92605 1.92488 1.91782 1.93987 1.94070 1.83289 1.91682 1.91607 1.91588 3.05269 -0.08796 -1.02021 -3.08844 1.12074 2.48726 -0.70656 -2.56616 1.64563 -0.49056 -0.02045 3.13689 0.01599 -3.12467 1.06688 -1.07437 3.13774 3.11123 -0.02282 -0.03527 3.11386 -0.04355 3.09711 3.10293 -0.03960 0.03632 -3.12148 -3.10979 0.01561 1.93633 -1.21256 -0.15253 2.98177 -2.21063 0.92367 -0.18210 2.99156 1.88648 -1.22305 -2.33024 0.84341 -3.12523 0.03765 0.01734 -3.10296 0.09148 -3.12668 -3.03421 0.03081 -3.08487 0.04889 0.02462 -3.12481 3.13670 0.00336 0.00294 -3.13040 3.14151 -0.00373 -0.00753 3.13041 3.12441 0.03075 -0.03721 -3.13087 -0.08082 -3.14021 3.00529 -0.05409 0.00274 -3.13501 3.13624 -0.00151 0.00634 -3.14132 -3.13149 0.00403 3.13854 -0.00402 -0.00695 3.13367 3.14024 -0.00047 0.00453 -3.13618 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 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-0.00186 -0.00233 -0.00212 -0.00215 -0.00194 -0.00008 -0.00005 -0.00002 0.00001 -0.00006 0.00014 -0.00006 0.00014 0.00024 0.00024 0.00003 0.00003 -0.00005 -0.00003 -0.00005 -0.00003 0.00002 0.00005 0.00002 0.00006 -0.00017 -0.00025 -0.00019 -0.00027 0.00031 0.00009 0.00040 0.00018 0.00002 -0.00006 0.00000 -0.00008 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00003 0.00012 0.00011 -0.00005 -0.00005 -0.00003 -0.00003 3.68353 2.63840 2.77451 2.63066 2.79725 2.56914 2.01272 2.46080 2.38996 2.63713 2.77408 2.76136 2.72122 2.74833 2.86524 2.91541 2.09156 2.08441 2.64397 2.69195 2.82514 2.68135 2.69593 2.69130 2.06182 2.67110 2.66417 2.06931 2.64512 2.06908 2.68183 2.06697 2.68717 2.06747 2.08922 2.07799 2.09040 2.08176 2.08086 2.08518 2.09131 2.09158 2.07736 2.06606 2.12509 1.85642 2.05935 2.18542 2.05427 2.04349 1.98098 1.86176 1.92225 1.89684 1.90097 1.89920 2.09128 2.02937 2.16251 2.03785 2.13175 2.11358 2.10024 2.06691 2.11593 2.11327 2.11578 2.05366 2.15033 2.06703 2.06580 2.11258 2.13950 2.03091 1.96978 2.22061 2.09165 2.03536 2.15744 2.08767 2.11718 2.10124 2.06473 2.11327 2.05858 2.11133 2.08285 2.08684 2.11348 2.09056 2.12403 2.06858 2.17462 2.01189 2.09668 1.93343 1.82977 1.93745 1.91814 1.92189 1.92133 1.82191 1.93027 1.94139 1.92602 1.92483 1.91773 1.93986 1.94069 1.83287 1.91681 1.91609 1.91591 3.05197 -0.08863 -1.01934 -3.08755 1.12159 2.48743 -0.70630 -2.56547 1.64628 -0.48985 -0.02035 3.13699 0.01595 -3.12471 1.06697 -1.07426 3.13784 3.11145 -0.02253 -0.03486 3.11435 -0.04296 3.09764 3.10332 -0.03926 0.03574 -3.12206 -3.11018 0.01521 1.93626 -1.21270 -0.15216 2.98207 -2.21044 0.92379 -0.18417 2.98970 1.88415 -1.22517 -2.33239 0.84147 -3.12531 0.03760 0.01732 -3.10296 0.09142 -3.12654 -3.03427 0.03096 -3.08463 0.04913 0.02465 -3.12478 3.13665 0.00333 0.00289 -3.13043 3.14154 -0.00368 -0.00751 3.13046 3.12424 0.03050 -0.03740 -3.13114 -0.08051 -3.14011 3.00570 -0.05391 0.00276 -3.13507 3.13625 -0.00159 0.00636 -3.14132 -3.13150 0.00400 3.13857 -0.00399 -0.00684 3.13378 3.14019 -0.00052 0.00449 -3.13621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.009112 0.002901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.419638e-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 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 9 11 12 13 14 14 15 15 16 18 18 19 19 20 20 21 21 23 23 23 24 24 24 25 25 25 17 11 23 16 24 12 33 10 13 22 25 10 11 12 10 13 26 27 15 17 14 18 19 16 28 17 20 29 21 30 22 31 22 32 34 35 36 37 38 39 40 41 42 1.9492 1.3962 1.4682 1.3921 1.4803 1.3595 1.065 1.3022 1.2647 1.3955 1.468 1.4612 1.44 1.4544 1.5162 1.5427 1.1068 1.1031 1.3991 1.4245 1.495 1.4189 1.4266 1.4241 1.0911 1.4135 1.4098 1.095 1.3997 1.0949 1.4192 1.0938 1.422 1.0941 1.1056 1.0996 1.1062 1.1016 1.1011 1.1034 1.1067 1.1068 1.0993 -DE/DX = 0.0|-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 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 11 16 12 22 10 10 11 10 10 10 13 13 26 5 5 8 2 2 8 4 4 8 6 6 9 13 13 18 11 11 16 3 3 15 1 1 12 14 14 20 14 14 21 18 18 22 19 19 22 7 7 20 2 2 2 34 34 35 3 3 3 37 37 38 7 7 7 40 40 41 2 3 4 7 8 8 8 9 9 9 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 33 25 11 12 12 13 26 27 26 27 27 8 9 9 8 15 15 8 17 17 9 14 14 18 19 19 16 28 28 15 17 17 12 16 16 20 29 29 21 30 30 22 31 31 22 32 32 20 21 21 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.3745 121.7521 106.3723 117.9924 125.2177 117.6975 117.0842 113.5121 106.6686 110.1381 108.6977 108.8994 108.8078 119.8199 116.2724 123.9065 116.7633 122.1387 121.098 120.3377 118.4221 121.2339 121.092 121.2252 117.6567 123.2004 118.4349 118.3632 121.0396 122.5832 116.3668 112.8608 127.2265 119.8466 116.6213 123.6097 119.6122 121.3045 120.3893 118.3046 121.0812 117.9471 120.9713 119.3385 119.5679 121.0933 119.7793 121.7009 118.5189 124.5956 115.2725 120.1319 110.7792 104.8422 111.0086 109.8999 110.1157 110.0795 104.3827 110.5929 111.231 110.3548 110.2877 109.8832 111.1463 111.1941 105.0168 109.8259 109.7826 109.772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 11 11 11 24 24 16 16 16 33 33 25 25 22 22 22 11 11 12 12 10 10 12 12 10 10 11 11 13 13 26 26 27 27 10 10 26 26 27 27 2 2 8 8 4 4 8 8 6 6 9 9 13 13 19 19 13 13 18 18 11 11 28 28 3 3 15 15 14 14 29 29 14 14 30 30 18 18 31 31 19 19 32 2 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 23 23 23 16 16 24 24 24 12 12 22 22 25 25 25 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 15 34 35 36 15 17 37 38 39 8 17 20 21 40 41 42 5 9 5 9 2 15 2 15 4 17 4 17 5 8 5 8 5 8 6 14 6 14 6 14 16 28 16 28 1 16 1 16 18 19 18 19 20 29 20 29 21 30 21 30 3 17 3 17 1 12 1 12 22 31 22 31 22 32 22 32 7 21 7 21 7 20 7 174.9061 -5.04 -58.4535 -176.9548 64.2138 142.5094 -40.4826 -147.0302 94.2877 -28.1068 -1.1717 179.7308 0.9163 -179.0305 61.1279 -61.5568 179.7795 178.2605 -1.3074 -2.0211 178.411 -2.4954 177.4513 177.7846 -2.2686 2.0808 -178.8474 -178.1776 0.8942 110.9437 -69.4744 -8.7392 170.8427 -126.6597 52.9222 -10.4335 171.4035 108.0872 -70.0758 -133.513 48.3239 -179.0628 2.1571 0.9934 -177.7867 5.2416 -179.1455 -173.8475 1.7655 -176.7499 2.801 1.4106 -179.0385 179.7196 0.1927 0.1684 -179.3585 179.9954 -0.2139 -0.4317 179.359 179.0153 1.7618 -2.132 -179.3855 -4.6305 -179.9206 172.1907 -3.0993 0.157 -179.6229 179.6934 -0.0865 0.3632 -179.9847 -179.4211 0.231 179.8252 -0.2304 -0.3983 179.5461 179.9225 -0.0268 0.2594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.09299999999973 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6.880119 3.761803 4.054166 4.375976 2.460321 4.928881 3.833220 4.103912 2.842310 4.266003 5.130463 4.557143 4.618576 5.387474 5.429103 5.775079 0.000000 3.261658 6.070198 1.480273 5.407527 7.260441 7.381948 12.748662 5.270349 7.789698 6.691925 4.878994 4.513114 7.944532 9.107918 3.653753 2.509593 3.139120 9.994115 9.564662 11.165955 10.768742 11.520023 6.267093 0.000000 13.758535 7.790580 12.471542 11.601282 9.578147 7.488849 1.467975 9.524310 7.295428 8.790309 9.119641 10.965510 6.627143 5.150354 10.176181 11.509470 11.870723 4.301909 4.893910 2.893178 3.729821 2.454661 7.628390 13.685285 0.000000 7.448267 3.822262 7.685383 4.733894 2.418437 3.079447 6.710399 3.485692 1.106781 2.118156 4.192498 4.607061 2.167897 2.936341 5.583124 6.329365 5.925212 3.065010 4.257844 4.407637 5.305664 5.369118 5.103804 8.731688 7.250835 0.000000 7.076195 2.341963 6.641977 4.857138 3.161152 3.215142 6.460396 2.894657 1.103075 2.160403 3.034861 4.266836 2.167780 2.780912 4.393197 5.387626 5.334010 2.787667 4.142499 4.122934 5.134860 5.129252 3.528338 7.868753 6.969642 1.796924 0.000000 5.115052 2.742346 2.468824 5.275260 5.861112 5.134692 9.316656 3.476597 5.229321 4.756688 2.189114 3.916504 5.272832 6.074643 1.091066 2.144478 3.417469 6.743407 6.593408 7.762178 7.619820 8.156335 2.533471 3.797828 10.132509 6.314443 4.953806 0.000000 9.270067 3.989111 8.679045 6.909163 4.843273 4.062970 4.640810 5.038350 2.626658 4.108608 5.043452 6.423531 2.808228 2.187340 6.354450 7.482509 7.511528 1.095040 3.444621 2.156548 3.918673 3.425338 4.672532 9.916576 4.943230 2.546535 2.221872 6.718240 0.000000 9.267168 4.498131 8.254223 7.369165 5.928643 2.475269 4.554768 5.536480 4.206833 5.109318 5.292095 6.718500 2.674285 2.167546 6.226702 7.268623 7.501885 3.426634 1.094911 3.924262 2.176102 3.442059 4.751865 9.091850 5.866349 4.656784 4.617847 6.413172 4.339709 0.000000 11.605480 5.849106 10.637294 9.340188 7.269203 5.833504 2.784481 7.352473 5.018288 6.522350 7.111056 8.779520 4.730567 3.449702 8.295174 9.560604 9.775237 2.169290 3.923347 1.093796 3.460085 2.194024 6.023181 11.903643 2.590142 4.908976 4.597527 8.425169 2.468807 5.017859 0.000000 11.658016 6.242114 10.336756 9.741452 8.085860 4.907565 2.557862 7.751220 6.041121 7.244124 7.331798 9.050275 4.692496 3.461824 8.238588 9.440001 9.819102 3.917510 2.183035 3.442216 1.094059 2.169018 6.108295 11.271198 4.023405 6.311097 6.162513 8.218729 5.012246 2.538106 4.351614 0.000000 4.061997 4.729893 5.713705 1.065002 1.460604 4.427404 10.192298 2.405794 3.631270 2.190708 3.834988 1.949064 4.554917 5.994166 4.615333 4.401972 3.261726 6.612659 7.023311 8.020888 8.355609 8.798883 6.139159 6.333116 10.908885 3.849213 4.265038 5.695667 6.174296 6.886951 8.615958 9.195784 0.000000 7.026353 2.128283 4.706018 6.374252 6.100194 4.121868 7.156435 4.084445 4.634352 4.829662 2.760253 5.107463 4.133167 4.447880 2.824160 4.163817 5.144758 5.151877 4.673073 5.934797 5.509941 6.090192 1.105575 5.861849 8.060053 5.710547 4.320931 2.343118 5.434260 4.572965 6.685010 6.028596 6.446348 0.000000 8.049988 2.047406 6.062390 6.899484 6.058829 4.242152 5.879016 4.459118 4.089944 4.768905 3.327323 5.755806 3.725335 3.588769 3.911973 5.333970 6.114173 3.847648 4.039559 4.484008 4.640890 4.841623 1.099627 7.359348 6.577252 5.032272 3.471062 3.627827 4.073312 4.372324 5.086093 5.342753 6.737358 1.805294 0.000000 7.019046 2.131610 4.703437 6.450466 6.205009 5.145227 7.667620 4.164926 4.758522 4.937284 2.804273 5.177984 4.790920 5.083333 2.839121 4.194259 5.188649 5.359685 5.673348 6.143811 6.410932 6.626548 1.106196 6.096177 8.286362 5.785457 4.087897 2.321053 5.327318 5.852235 6.646407 7.096363 6.536438 1.813057 1.807786 0.000000 4.354828 6.551868 2.053025 6.450001 8.186447 7.956520 13.025330 6.087943 8.506868 7.521568 5.498213 5.483064 8.537485 9.598227 4.179908 3.292752 4.147689 10.497962 9.942351 11.592655 11.076642 11.857870 6.512312 1.101624 13.985555 9.498637 8.530729 4.041894 10.491688 9.442821 12.342637 11.505860 7.340638 5.991274 7.586539 6.288170 0.000000 2.907382 6.783702 2.133147 5.514522 7.583500 8.150386 13.620083 5.750832 8.349675 7.147068 5.524033 4.799446 8.662863 9.883552 4.358933 3.067097 3.380410 10.711138 10.435714 11.925545 11.665324 12.365210 7.078076 1.101135 14.508588 9.232888 8.419744 4.598800 10.543535 9.998954 12.619629 12.215992 6.515606 6.782126 8.176388 6.827562 1.808298 0.000000 3.105853 6.075857 2.142843 5.035691 6.894892 6.893608 12.549274 5.072862 7.548551 6.412439 4.855143 4.253208 7.596930 8.817474 3.807208 2.671359 3.006888 9.812613 9.206129 11.009012 10.456396 11.300901 6.400345 1.103438 13.558870 8.452997 7.777838 4.109414 9.793921 8.641401 11.809595 10.920211 5.943023 5.917449 7.461918 6.418217 1.809451 1.804591 0.000000 13.825768 8.034351 12.793784 11.500348 9.345915 7.551585 2.133497 9.560545 7.168152 8.682739 9.313021 10.980984 6.626880 5.202252 10.463522 11.748629 11.986016 4.230794 5.120665 2.884194 4.094511 2.777941 8.062295 14.009194 1.106675 6.957561 6.899584 10.526894 4.740203 6.127020 2.394255 4.513108 10.733356 8.564578 7.053870 8.734867 14.387612 14.788122 13.853230 0.000000 13.481533 7.415074 12.066628 11.438339 9.500289 7.576749 2.134203 9.280965 7.162940 8.637943 8.780970 10.734095 6.633850 5.207561 9.787026 11.150730 11.580026 4.228561 5.133531 2.878918 4.106903 2.781744 7.156280 13.340551 1.106823 7.199448 6.679095 9.685778 4.735923 6.145604 2.380516 4.530671 10.792910 7.674932 6.078165 7.696871 13.620415 14.139724 13.300902 1.811261 0.000000 14.764037 8.761493 13.379135 12.643787 10.635817 8.407855 2.049302 10.548729 8.355137 9.842121 10.099843 11.988949 7.615252 6.124797 11.111454 12.459040 12.864492 5.365438 5.708398 3.963337 4.428519 3.325629 8.505232 14.575287 1.099294 8.320077 8.044036 11.013035 6.038587 6.603859 3.684268 4.479681 11.960608 8.870281 7.439683 9.153035 14.827997 15.427648 14.444560 1.804626 1.804630 0.000000 0.5041722 0.0665374 0.0618357 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16836 NPrTT= 86052 LenC2= 13653 LenP2D= 42323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 2.29D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 268 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1158.96189757923 -1158.96970036456 -0.007802785324 -1159.21739727467 -0.247696910114 -1159.28647597265 -0.069078697979 -1159.33598598996 -0.049510017310 -1159.33876236819 -0.002776378231 -1159.33926106795 -0.000498699762 -1159.33931437021 -0.000053302251 -1159.33932351590 -0.000009145697 -1159.33932429308 -0.000000777174 -1159.33932439816 -0.000000105082 -1159.33932440803 -0.000000009868 -1159.33932440876 -0.000000000735 -1159.33932440887 -0.000000000106 -1159.33932440891 -0.000000000041 -1159.33932440890 0.000000000012 -1159.33932441 16 1.146501287169e+03 -6.929812624419e+03 2.511692989066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=842467804. IVT= 265729 IEndB= 265729 NGot= 939524096 MDV= 108752978 LenX= 108752978 LenY= 108671312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.47602269e+00 1.40964943e+00 -2.64168826e+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 35 8 8 8 8 8 8 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 0.021605735 -0.012105635 0.012713308 -0.011147458 0.005455620 -0.005474946 0.008251414 0.012285976 -0.006127240 -0.001924010 -0.042089888 0.026928465 0.018506555 -0.063700255 0.044407415 0.029161495 0.029192361 0.066672736 -0.010079430 0.006238857 0.000731618 0.007000351 0.005241430 0.002001489 -0.006767241 -0.015615760 -0.016869824 -0.015607922 0.044505378 -0.035982938 0.003132013 -0.003463018 0.001955898 -0.003967924 0.008877041 -0.007797354 -0.024519584 -0.023390922 -0.059860830 0.005402126 0.000033260 0.006671728 -0.005131773 -0.005841429 0.002646196 -0.017176082 -0.001248387 -0.004568088 -0.015593933 0.004133115 -0.006170165 0.005144454 -0.007469573 -0.006614361 0.003130814 0.004479371 0.010979278 -0.002716840 -0.000902247 -0.004062588 0.002379546 -0.000815015 0.001108293 -0.001240722 0.006233006 0.009058312 -0.009291201 -0.007110617 0.002261953 0.003452423 0.014996382 -0.007900226 -0.009073546 0.008637070 0.006555848 0.004923712 0.003132622 0.003246096 0.000399206 -0.000413114 0.009828087 0.000982270 0.002606602 -0.001441003 -0.000456930 -0.000885121 -0.000834291 0.000902128 -0.001435891 -0.001491252 -0.002381579 -0.001496118 -0.005771867 -0.002954113 0.001877790 0.000430915 0.007665955 0.023372767 -0.013778588 0.000722531 0.006894950 0.001143520 -0.001406715 0.006683460 -0.004316330 0.002513475 0.003822397 -0.007193716 0.007263439 0.000981808 0.001906024 0.006117049 -0.001632565 0.001429403 0.004736255 -0.000473119 0.003749067 -0.001936917 -0.007433150 -0.004054969 0.002569880 0.000347903 -0.008716568 -0.002588903 -0.002507342 -0.007398501 0.066672736 0.015131392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.36682842504 -1159.36690626460 -0.000077839567 -1159.36690359512 0.000002669488 -1159.36690679490 -0.000003199781 -1159.36690684529 -0.000000050396 -1159.36690687006 -0.000000024766 -1159.36690687311 -0.000000003048 -1159.36690687319 -0.000000000083 -1159.36690687324 -0.000000000050 -1159.36690687 9 1.145132933994e+03 -6.855485154935e+03 2.475292330011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=842467804. IVT= 265729 IEndB= 265729 NGot= 939524096 MDV= 108752978 LenX= 108752978 LenY= 108671312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815297 -18.814678 -18.803417 -18.773611 -18.767129 -18.752405 -10.001717 -9.994738 -9.994250 -9.991664 -9.991338 -9.988295 -9.967993 -9.965634 -9.957019 -9.953716 -9.931806 -9.930505 -9.927390 -9.924917 -9.922002 -9.920539 -9.914550 -9.914232 -0.992359 -0.990789 -0.981550 -0.978245 -0.950412 -0.942282 -0.796489 -0.795800 -0.754759 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0.249344 0.253600 0.266901 0.273141 0.278417 0.280125 0.284866 0.290093 0.296311 0.305186 0.311637 0.312184 0.318500 0.322908 0.324999 0.330093 0.335575 0.343866 0.354161 0.359171 0.363923 0.367896 0.374219 0.382884 0.385298 0.389160 0.391401 0.394192 0.396971 0.403766 0.404371 0.410151 0.414734 0.417827 0.422785 0.430353 0.433725 0.444694 0.451127 0.457587 0.463730 0.470580 0.473456 0.481748 0.487304 0.502040 0.512511 0.514638 0.538668 0.541460 0.556906 0.561745 0.575240 0.581403 0.592026 0.608128 0.612342 0.618445 0.633904 0.651533 0.659052 0.692910 0.717558 0.732160 0.740580 0.749228 0.752853 0.756898 0.768906 0.773646 0.786325 0.796808 0.820741 0.821572 0.836137 0.854404 0.863572 0.870989 0.876453 0.890884 0.904606 0.912530 0.933313 0.950349 0.959671 0.977639 0.980991 0.986824 1.006851 1.026600 1.028161 1.030660 1.038740 1.054312 1.056629 1.064127 1.070380 1.083499 1.085932 1.091128 1.103374 1.121834 1.129552 1.135964 1.148567 1.154039 1.166681 1.184772 1.202726 1.217909 1.231789 1.251782 1.293999 1.359023 1.384662 1.456837 1.476337 1.670522 1.708817 1.746032 1.764757 1.808474 1.823254 8.209593 22.246234 22.360536 22.488315 22.493954 22.498992 22.503076 22.513590 22.556378 22.566836 22.575448 22.586403 22.665372 22.680751 22.689621 22.700322 22.715576 22.769153 22.775905 41.520169 41.535361 41.536589 41.557639 41.574586 41.577731 29.116119 29.116319 29.116688 29.115165 29.116627 29.116703 15.956301 15.956018 15.956612 15.955320 15.955551 15.956960 15.958230 15.958160 15.955071 15.958668 15.954134 15.952643 15.953999 15.953342 15.954433 15.954277 15.952718 15.952084 2.523475 2.546004 2.433620 2.541887 2.606668 2.710014 1.567602 1.555993 0.999103 1.613949 1.667658 1.638503 1.630100 1.650019 1.648440 1.657350 1.603378 1.819594 1.638746 1.533595 1.702867 1.585631 1.366091 1.719966 1.637387 1.546253 1.594085 1.387310 1.617044 1.448499 1.192677 1.275723 1.560400 1.221510 1.338639 1.303946 1.300003 1.358422 1.468339 1.391187 1.382245 1.374848 1.762756 1.659078 1.221634 1.318101 1.774890 1.525944 1.516375 1.684552 1.639255 1.887148 2.152527 2.143318 1.995632 1.759685 1.884298 1.280944 1.153048 1.232347 1.723515 2.486743 1.774658 1.822212 2.336909 1.579987 2.006354 1.898905 1.390105 1.530685 1.780714 1.814092 1.848030 1.901097 1.920420 1.618062 0.529820 0.413902 0.767294 1.227661 1.177236 1.175035 1.858888 1.872197 1.409059 1.844560 1.620439 1.521882 1.449692 1.606434 1.350009 1.369257 1.257956 1.515381 1.412843 1.417338 1.518655 1.542340 1.822659 1.262349 1.484058 1.407258 1.650855 1.354209 2.152762 1.464384 1.497424 1.771730 1.597014 1.675965 1.750250 1.382033 1.573412 1.630459 1.692340 1.936312 1.573861 1.496099 1.893637 1.481891 1.985394 1.879668 1.827338 1.825875 1.535540 1.668134 1.728630 1.478831 1.437609 1.453321 1.579523 1.913642 1.835561 1.942423 1.519832 1.738277 1.784670 2.480229 2.235445 1.991537 1.739321 1.747316 2.360538 1.790225 1.957598 2.416074 1.909075 1.951208 2.036185 1.870923 1.950887 2.101341 1.796213 1.481585 1.904580 1.946598 1.723593 1.522804 1.754602 2.105403 2.034639 1.874037 2.227017 2.291483 2.707020 2.331099 2.431870 2.900224 2.817180 2.244821 2.650809 2.531686 2.274037 2.281859 2.214588 2.582408 2.501227 2.617512 2.339174 2.531187 2.607371 2.613172 2.332812 2.610271 2.599333 2.632087 2.486152 2.685542 2.683817 2.708311 2.884210 2.800684 2.575868 2.738140 2.676622 2.823012 2.747810 2.813456 2.851123 2.707201 2.729138 2.799430 2.681197 2.674917 2.938199 2.756947 2.748118 2.707202 2.576191 2.673034 2.969042 2.698668 2.840273 2.937320 2.889889 2.774066 2.846227 2.839860 2.927490 2.943020 2.960449 2.917728 2.801073 3.003636 3.047059 2.759410 2.806234 2.866028 3.075809 3.119420 5.218598 5.268506 5.281252 5.372975 5.436245 5.295488 3.586681 57.409416 57.407486 57.401962 57.393892 57.403813 57.392265 57.402408 57.407217 57.405645 57.402282 57.403884 57.395999 57.389320 57.391435 57.395469 57.397483 57.381628 57.380349 105.843376 105.842780 105.843091 105.840441 105.843627 105.841624 1.145132933994D+03 PT13950.700S Thu Feb 8 06:38:25 2018 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 Br O O O O O O 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 0.077518 -0.305986 -0.253983 -0.404425 -0.294083 -0.179074 -0.246031 -0.028432 -0.632548 0.265361 0.303577 0.418526 0.141728 0.312233 -0.570813 0.542861 -0.773459 -0.330961 -0.349217 -0.413923 -0.367398 0.330301 -0.537577 -0.550733 -0.538584 0.264956 0.248929 0.274040 0.234533 0.280417 0.250762 0.263356 0.407331 0.239001 0.257123 0.229062 0.235008 0.248450 0.249218 0.228402 0.224777 0.249759 0.00000 -18.75241 -10.00172 -9.99474 -9.99425 -9.99166 -9.99134 -9.98829 -9.96799 -9.96563 -9.95702 -9.95372 -9.93181 -9.93051 -9.92739 -9.92492 -9.92200 -9.92054 -9.91455 -9.91423 -0.99236 -0.99079 -0.98155 -0.97824 -0.95041 -0.94228 -0.79649 -0.79580 -0.75476 -0.72588 -0.71426 -0.69785 -0.69224 -0.68356 -0.65685 -0.65076 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0.36790 0.37422 0.38288 0.38530 0.38916 0.39140 0.39419 0.39697 0.40377 0.40437 0.41015 0.41473 0.41783 0.42279 0.43035 0.43372 0.44469 0.45113 0.45759 0.46373 0.47058 0.47346 0.48175 0.48730 0.50204 0.51251 0.51464 0.53867 0.54146 0.55691 0.56175 0.57524 0.58140 0.59203 0.60813 0.61234 0.61845 0.63390 0.65153 0.65905 0.69291 0.71756 0.73216 0.74058 0.74923 0.75285 0.75690 0.76891 0.77365 0.78632 0.79681 0.82074 0.82157 0.83614 0.85440 0.86357 0.87099 0.87645 0.89088 0.90461 0.91253 0.93331 0.95035 0.95967 0.97764 0.98099 0.98682 1.00685 1.02660 1.02816 1.03066 1.03874 1.05431 1.05663 1.06413 1.07038 1.08350 1.08593 1.09113 1.10337 1.12183 1.12955 1.13596 1.14857 1.15404 1.16668 1.18477 1.20273 1.21791 1.23179 1.25178 1.29400 1.35902 1.38466 1.45684 1.47634 1.67052 1.70882 1.74603 1.76476 1.80847 1.82325 8.20959 22.24623 22.36054 22.48832 22.49395 22.49899 22.50308 22.51359 22.55638 22.56684 22.57545 22.58640 22.66537 22.68075 22.68962 22.70032 22.71558 22.76915 22.77591 41.52017 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21361 0.78525 0.99589 1.32451 1.33006 0.23547 0.46721 0.51907 0.02097 0.02914 0.02389 1.13230 0.85938 0.94119 0.90866 1.10704 1.11332 1.21617 0.32204 0.29827 0.39727 1.13230 0.85943 0.94128 0.90131 1.08554 1.18863 1.16187 0.24674 0.37116 0.39131 1.13232 0.85937 0.94937 0.90452 1.22737 1.05700 1.16622 0.38796 0.27669 0.42135 1.13247 0.85925 0.96041 0.90302 1.29028 1.06049 1.03781 0.43481 0.29813 0.35493 1.13253 0.85913 0.97536 0.87141 1.22033 1.12437 1.02209 0.38235 0.36076 0.26767 1.13234 0.85935 0.94673 0.90002 1.04793 1.21755 1.16285 0.24250 0.40837 0.33633 1.17417 0.81395 0.73549 0.48366 0.88433 0.89139 0.88293 -0.04839 -0.00144 0.14938 1.17420 0.81398 0.72305 0.72359 0.86306 0.91914 0.93248 0.12828 0.15908 0.17777 1.17462 0.81371 0.78746 0.34800 0.93145 0.80377 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1.17436 0.81429 0.74921 0.69464 0.97431 0.75669 0.90201 0.21981 0.09044 0.15449 1.17439 0.81432 0.75062 0.69753 0.81899 0.94653 0.85776 0.11900 0.20757 0.14383 1.17435 0.81431 0.74900 0.69004 0.89018 0.92499 0.82007 0.17655 0.18032 0.11658 0.50254 0.23079 0.50316 0.24196 0.50941 0.22042 0.51805 0.23556 0.50932 0.20808 0.51505 0.24021 0.51058 0.23174 0.42954 0.18700 0.51052 0.25310 0.51213 0.23759 0.51131 0.25884 0.51369 0.24805 0.51182 0.23493 0.51089 0.24574 0.51122 0.26124 0.51154 0.26442 0.51233 0.23608 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 Br O O O O O O 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 0.054909 -0.295645 -0.279556 -0.382153 -0.331604 -0.216003 -0.253978 0.034533 -0.614637 0.265833 0.261013 0.377516 0.141879 0.313649 -0.551153 0.502835 -0.704298 -0.333009 -0.345725 -0.378710 -0.353479 0.323815 -0.530244 -0.530532 -0.536394 0.266671 0.254885 0.270172 0.246385 0.282596 0.244743 0.257683 0.383469 0.236376 0.250272 0.229847 0.238253 0.253249 0.243368 0.227543 0.224039 0.251586 0.00000 -2.01074931e+00 1.60831097e+00 -2.32024224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1108 4.0879 -5.8975 8.8097 -127.1125 -156.2147 -156.0483 22.7410 13.8726 7.1928 19.3460 -9.7562 -9.5898 22.7410 13.8726 7.1928 -389.8358 150.8571 -84.7307 -92.3116 105.4434 -93.4778 -132.8440 52.9784 -34.7322 12.3542 -13404.0330 -2025.4391 -1135.5266 1191.1474 128.0076 688.8014 388.9468 -707.6450 332.9594 -2944.5497 -2688.5124 -515.4407 256.7505 -282.0247 190.1230 0 -1159.3669069 9.393E-9 1.789E-5 14.3832814,-7.2535167,-7.1297647,16.9073857,10.313948,5.347677 C01 [X(C18H17Br1O6)] -2.0107493 1.608311 -2.3202422 @ 0.000007803 0.000000594 0.000008264 -0.000007234 -0.000020983 -0.000008633 0.000003983 -0.000021157 0.000015824 0.000075117 0.000044812 -0.000000595 -0.000016884 0.000005251 -0.000007034 0.000002270 -0.000032849 -0.000004677 -0.000011086 0.000001324 -0.000002266 0.000000049 0.000000467 0.000021930 0.000033173 0.000007850 -0.000052920 -0.000002477 0.000008782 -0.000018326 0.000026125 -0.000000047 0.000019118 0.000008911 -0.000013685 0.000008588 -0.000029693 0.000018350 0.000004268 0.000003088 0.000005500 0.000005323 -0.000030098 -0.000012963 -0.000006966 0.000049756 0.000012758 0.000008579 -0.000024497 0.000030650 -0.000028812 0.000013349 0.000012284 0.000012224 -0.000000171 -0.000005940 0.000000994 -0.000017435 0.000002167 0.000001389 -0.000015574 -0.000003508 -0.000018470 0.000026959 -0.000019780 -0.000002522 -0.000008343 0.000031494 -0.000009347 -0.000045572 0.000001989 -0.000022875 -0.000003830 -0.000006534 -0.000008735 -0.000015713 -0.000000608 0.000027359 0.000013810 -0.000017098 0.000020519 0.000007059 -0.000001233 0.000009525 -0.000011015 0.000002909 -0.000002223 0.000001301 -0.000001381 -0.000003474 0.000007265 0.000005082 -0.000002043 0.000006230 -0.000003057 0.000003032 -0.000075740 -0.000020987 -0.000003650 0.000001475 -0.000008539 -0.000002343 0.000000154 -0.000004191 0.000008602 -0.000004181 -0.000001996 0.000007772 0.000003980 -0.000000682 0.000014479 0.000009154 0.000002503 0.000008264 0.000012517 -0.000001924 -0.000003993 0.000003563 0.000005911 -0.000003767 -0.000000374 -0.000001870 0.000006538 0.000002824 0.000000335 0.000001082 392.09299999999973 AuxInfo=1/0/N:25,23,24,18,19,20,21,9,15,14,22,13,10,11,16,8,17,12,1,6,5,4,7,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:42BrOOOO1O1OC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8s9;s2s8;s4s8;s6s9;s13;s11;s3s15;s1s12s16;s14;s14;s18;s19;s7s20s21;s2;s3;s7;s9;s9;s15;s18;s19;s20;s21;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000252078 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H17BrO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.09299999999973 0 1 AuxInfo=1/0/N:25,23,24,18,19,20,21,9,15,14,22,13,10,11,16,8,17,12,1,6,5,4,7,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:42BrOOOO1O1OC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8s9;s2s8;s4s8;s6s9;s13;s11;s3s15;s1s12s16;s14;s14;s18;s19;s7s20s21;s2;s3;s7;s9;s9;s15;s18;s19;s20;s21;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21981.inp" -scrdir="/scratch/" chk=000252078-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 000252078 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 79 16 16 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 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 (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| 0.000141 0.000050 0.087839 0.026695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.820519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2075.6929832945 285 663 285 90 90 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 42 42 42 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 0 392.09299999999973 AuxInfo=1/0/N:25,23,24,18,19,20,21,9,15,14,22,13,10,11,16,8,17,12,1,6,5,4,7,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:42BrOOOO1O1OC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8s9;s2s8;s4s8;s6s9;s13;s11;s3s15;s1s12s16;s14;s14;s18;s19;s7s20s21;s2;s3;s7;s9;s9;s15;s18;s19;s20;s21;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.182886 0.000000 3.375885 4.791201 0.000000 2.998255 4.854209 4.901841 0.000000 5.373518 4.211032 6.452025 2.446975 0.000000 6.991140 3.207561 6.564900 4.905495 3.594982 0.000000 12.937190 7.048383 11.616750 10.843463 8.913710 6.423881 0.000000 4.266958 2.415292 4.260477 2.441505 2.392357 3.286802 8.759339 0.000000 6.803665 2.737340 6.703209 4.337241 2.396373 2.448428 6.646179 2.627916 0.000000 5.358848 2.912350 5.721024 2.823170 1.302208 2.826384 8.088228 1.461225 1.516223 0.000000 4.790702 1.396173 3.657125 3.721473 3.735836 3.488783 8.335874 1.440017 3.138661 2.575992 0.000000 2.883900 3.730214 3.777166 1.359541 2.789573 4.362197 10.177944 1.454365 3.921714 2.495178 2.468988 0.000000 7.424846 2.831076 6.944397 5.161624 3.446664 1.264727 5.727117 3.309481 1.542745 2.558391 3.464550 4.611609 0.000000 8.834548 3.529686 8.037805 6.625991 4.792261 2.407236 4.234792 4.655204 2.599249 3.924486 4.538899 6.026963 1.494970 0.000000 4.287439 2.446481 2.346614 4.186201 4.863665 4.580251 9.358892 2.472361 4.535731 3.840599 1.399149 2.826944 4.747871 5.760232 0.000000 2.974481 3.747523 1.392112 3.681196 5.067103 5.381323 10.669754 2.877363 5.376391 4.335953 2.457781 2.452963 5.710998 6.891978 1.424146 0.000000 1.949195 4.244882 2.513329 2.391877 4.214048 5.307126 11.046070 2.508558 5.131893 3.815500 2.849435 1.424490 5.665264 7.014128 2.455581 1.413503 0.000000 9.599671 4.061535 8.806284 7.311398 5.304664 3.703239 3.751906 5.333789 2.993559 4.493370 5.207013 6.750320 2.563456 1.418917 6.467277 7.655510 7.780427 0.000000 9.623199 4.371491 8.594974 7.585944 5.917322 2.835773 3.673523 5.630241 3.901730 5.063526 5.367384 6.935738 2.510246 1.426640 6.418856 7.561771 7.800050 2.443753 0.000000 10.954438 5.190890 9.958596 8.718109 6.700733 4.872311 2.492066 6.694699 4.403005 5.901735 6.439423 8.125170 3.853641 2.465697 7.620519 8.879489 9.104271 1.409812 2.829631 0.000000 10.964066 5.427558 9.759220 8.941133 7.190211 4.235228 2.379889 6.924158 5.060070 6.340086 6.559429 8.270174 3.808282 2.460965 7.567630 8.786633 9.109884 2.823773 1.399726 2.462163 0.000000 11.578522 5.780705 10.392952 9.449247 7.530970 5.082582 1.395496 7.387871 5.264999 6.697374 7.030036 8.800952 4.336631 2.842522 8.110888 9.388617 9.702218 2.441771 2.440993 1.419173 1.422002 0.000000 7.049563 1.468188 4.962784 6.158634 5.675563 4.139269 6.880119 3.761803 4.054166 4.375976 2.460322 4.928881 3.833220 4.103912 2.842310 4.266003 5.130463 4.557143 4.618577 5.387474 5.429104 5.775079 0.000000 3.261658 6.070198 1.480273 5.407527 7.260441 7.381947 12.748662 5.270349 7.789698 6.691925 4.878994 4.513114 7.944532 9.107918 3.653753 2.509593 3.139119 9.994115 9.564662 11.165954 10.768742 11.520023 6.267093 0.000000 13.758535 7.790580 12.471542 11.601283 9.578147 7.488849 1.467975 9.524309 7.295428 8.790309 9.119642 10.965510 6.627144 5.150354 10.176182 11.509470 11.870724 4.301908 4.893910 2.893178 3.729821 2.454660 7.628391 13.685285 0.000000 7.448266 3.822262 7.685382 4.733894 2.418438 3.079446 6.710399 3.485691 1.106780 2.118156 4.192497 4.607060 2.167897 2.936340 5.583124 6.329364 5.925212 3.065010 4.257844 4.407637 5.305664 5.369118 5.103803 8.731687 7.250835 0.000000 7.076195 2.341963 6.641977 4.857139 3.161152 3.215141 6.460396 2.894657 1.103075 2.160404 3.034861 4.266836 2.167780 2.780912 4.393197 5.387625 5.334011 2.787667 4.142499 4.122933 5.134860 5.129252 3.528338 7.868753 6.969643 1.796924 0.000000 5.115052 2.742346 2.468824 5.275261 5.861112 5.134692 9.316657 3.476598 5.229322 4.756689 2.189115 3.916505 5.272833 6.074643 1.091066 2.144478 3.417469 6.743407 6.593409 7.762178 7.619821 8.156336 2.533472 3.797828 10.132510 6.314443 4.953806 0.000000 9.270067 3.989111 8.679045 6.909164 4.843274 4.062970 4.640811 5.038350 2.626657 4.108608 5.043452 6.423530 2.808227 2.187340 6.354450 7.482509 7.511528 1.095041 3.444621 2.156547 3.918673 3.425338 4.672532 9.916576 4.943230 2.546535 2.221872 6.718240 0.000000 9.267168 4.498131 8.254223 7.369165 5.928643 2.475269 4.554768 5.536479 4.206833 5.109317 5.292095 6.718499 2.674285 2.167546 6.226702 7.268623 7.501885 3.426634 1.094911 3.924262 2.176102 3.442059 4.751864 9.091850 5.866349 4.656783 4.617846 6.413173 4.339709 0.000000 11.605480 5.849106 10.637295 9.340188 7.269204 5.833505 2.784481 7.352474 5.018288 6.522350 7.111056 8.779520 4.730567 3.449702 8.295174 9.560604 9.775238 2.169290 3.923348 1.093796 3.460085 2.194025 6.023181 11.903643 2.590142 4.908977 4.597528 8.425170 2.468807 5.017860 0.000000 11.658016 6.242113 10.336756 9.741453 8.085860 4.907565 2.557862 7.751219 6.041121 7.244124 7.331798 9.050275 4.692496 3.461824 8.238588 9.440000 9.819102 3.917510 2.183034 3.442217 1.094059 2.169019 6.108294 11.271198 4.023405 6.311097 6.162513 8.218729 5.012246 2.538105 4.351615 0.000000 4.061996 4.729893 5.713705 1.065002 1.460604 4.427404 10.192298 2.405794 3.631270 2.190708 3.834988 1.949063 4.554917 5.994166 4.615332 4.401971 3.261726 6.612660 7.023312 8.020888 8.355610 8.798884 6.139159 6.333116 10.908885 3.849214 4.265039 5.695667 6.174296 6.886951 8.615959 9.195784 0.000000 7.026353 2.128283 4.706018 6.374252 6.100194 4.121867 7.156434 4.084445 4.634352 4.829662 2.760253 5.107463 4.133167 4.447880 2.824161 4.163817 5.144758 5.151877 4.673072 5.934796 5.509941 6.090192 1.105575 5.861849 8.060053 5.710547 4.320931 2.343119 5.434260 4.572965 6.685010 6.028595 6.446348 0.000000 8.049987 2.047405 6.062390 6.899484 6.058829 4.242152 5.879016 4.459118 4.089944 4.768905 3.327323 5.755806 3.725335 3.588770 3.911972 5.333969 6.114173 3.847648 4.039560 4.484007 4.640890 4.841624 1.099627 7.359348 6.577253 5.032272 3.471062 3.627827 4.073312 4.372324 5.086094 5.342753 6.737358 1.805294 0.000000 7.019046 2.131610 4.703437 6.450467 6.205009 5.145227 7.667620 4.164926 4.758522 4.937284 2.804274 5.177984 4.790920 5.083334 2.839122 4.194259 5.188649 5.359685 5.673348 6.143810 6.410933 6.626548 1.106197 6.096177 8.286362 5.785456 4.087897 2.321054 5.327318 5.852235 6.646407 7.096362 6.536438 1.813057 1.807786 0.000000 4.354827 6.551868 2.053024 6.450001 8.186446 7.956520 13.025330 6.087943 8.506868 7.521568 5.498213 5.483064 8.537485 9.598227 4.179907 3.292752 4.147688 10.497962 9.942351 11.592654 11.076642 11.857870 6.512312 1.101624 13.985555 9.498636 8.530729 4.041893 10.491687 9.442821 12.342637 11.505860 7.340637 5.991274 7.586538 6.288170 0.000000 2.907382 6.783702 2.133147 5.514522 7.583500 8.150386 13.620083 5.750832 8.349675 7.147068 5.524032 4.799446 8.662863 9.883551 4.358932 3.067097 3.380410 10.711138 10.435714 11.925545 11.665325 12.365210 7.078076 1.101135 14.508588 9.232888 8.419743 4.598800 10.543534 9.998954 12.619629 12.215992 6.515605 6.782126 8.176388 6.827562 1.808297 0.000000 3.105854 6.075856 2.142842 5.035692 6.894892 6.893607 12.549273 5.072861 7.548551 6.412439 4.855142 4.253208 7.596929 8.817474 3.807207 2.671359 3.006888 9.812613 9.206129 11.009011 10.456396 11.300901 6.400344 1.103437 13.558870 8.452996 7.777837 4.109414 9.793921 8.641401 11.809595 10.920211 5.943023 5.917449 7.461917 6.418217 1.809450 1.804591 0.000000 13.825768 8.034351 12.793784 11.500348 9.345916 7.551586 2.133497 9.560545 7.168152 8.682739 9.313021 10.980984 6.626881 5.202253 10.463523 11.748629 11.986017 4.230794 5.120665 2.884195 4.094511 2.777940 8.062295 14.009195 1.106675 6.957562 6.899585 10.526895 4.740204 6.127020 2.394255 4.513108 10.733357 8.564577 7.053870 8.734867 14.387612 14.788122 13.853230 0.000000 13.481533 7.415073 12.066627 11.438339 9.500289 7.576749 2.134203 9.280965 7.162939 8.637943 8.780970 10.734095 6.633850 5.207561 9.787026 11.150729 11.580026 4.228560 5.133530 2.878918 4.106903 2.781743 7.156279 13.340550 1.106824 7.199448 6.679095 9.685778 4.735923 6.145603 2.380516 4.530671 10.792910 7.674932 6.078165 7.696871 13.620415 14.139723 13.300901 1.811261 0.000000 14.764037 8.761493 13.379135 12.643787 10.635817 8.407855 2.049302 10.548729 8.355137 9.842121 10.099843 11.988949 7.615252 6.124797 11.111455 12.459040 12.864492 5.365438 5.708398 3.963338 4.428519 3.325629 8.505233 14.575287 1.099294 8.320077 8.044036 11.013036 6.038588 6.603859 3.684268 4.479681 11.960608 8.870280 7.439684 9.153035 14.827997 15.427648 14.444559 1.804625 1.804630 0.000000 C18H17BrO6 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 0 392.09299999999973 AuxInfo=1/0/N:25,23,24,18,19,20,21,9,15,14,22,13,10,11,16,8,17,12,1,6,5,4,7,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:42BrOOOO1O1OC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8s9;s2s8;s4s8;s6s9;s13;s11;s3s15;s1s12s16;s14;s14;s18;s19;s7s20s21;s2;s3;s7;s9;s9;s15;s18;s19;s20;s21;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5041722 0.0665374 0.0618357 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= 16836 NPrTT= 86052 LenC2= 13653 LenP2D= 42323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 2.29D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 268 269 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1158.99684350815 -1158.92734935348 0.069494154674 -1159.22283155477 -0.295482201285 -1159.32055981578 -0.097728261013 -1159.36140327781 -0.040843462029 -1159.36586459898 -0.004461321172 -1159.36674209268 -0.000877493701 -1159.36680447726 -0.000062384583 -1159.36682511614 -0.000020638874 -1159.36682665997 -0.000001543835 -1159.36682688326 -0.000000223290 -1159.36682691378 -0.000000030514 -1159.36682691832 -0.000000004542 -1159.36682691888 -0.000000000560 -1159.36682691894 -0.000000000060 -1159.36682691893 0.000000000007 -1159.36682692 16 1.145133101134e+03 -6.855485411900e+03 2.475292500552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=842468272. IVT= 266197 IEndB= 266197 NGot= 939524096 MDV= 108752510 LenX= 108752510 LenY= 108670844 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523387 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=842214829. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 9.01D+02 1.47D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 3.19D+02 2.72D+00. 126 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.37D+00 1.51D-01. 126 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.06D-03 2.80D-03. 100 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.86D-07 3.23D-05. 16 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.26D-11 3.55D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.60D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.760 -12.014 217.911 29.687 9.771 152.393 668.907 -30.020 482.273 79.905 21.450 300.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4852.500S Thu Feb 8 06:58:50 2018 -18.81531 -18.81468 -18.80342 -18.77361 -18.76713 -18.75241 -10.00173 -9.99473 -9.99425 -9.99167 -9.99134 -9.98829 -9.96800 -9.96563 -9.95701 -9.95372 -9.93180 -9.93051 -9.92738 -9.92492 -9.92199 -9.92053 -9.91455 -9.91423 -0.99236 -0.99079 -0.98155 -0.97825 -0.95041 -0.94228 -0.79649 -0.79578 -0.75474 -0.72588 -0.71426 -0.69784 -0.69224 -0.68356 -0.65685 -0.65077 -0.64485 -0.58275 -0.57583 -0.56962 -0.55250 -0.53283 -0.50735 -0.49605 -0.49273 -0.47708 -0.46623 -0.44973 -0.44245 -0.44144 -0.43153 -0.42997 -0.42943 -0.41757 -0.41515 -0.40173 -0.39931 -0.39837 -0.39412 -0.39175 -0.38397 -0.38363 -0.37385 -0.36476 -0.35709 -0.35397 -0.34622 -0.33546 -0.33198 -0.32423 -0.31927 -0.31447 -0.30864 -0.29972 -0.29704 -0.28910 -0.28720 -0.26507 -0.24711 -0.24633 -0.24064 -0.22130 -0.21464 -0.21002 -0.20407 -0.19575 -0.09962 -0.09178 -0.05605 -0.04932 -0.03092 -0.01364 -0.00561 0.02184 0.02612 0.02964 0.05162 0.05538 0.06557 0.07192 0.07460 0.07908 0.09678 0.09830 0.10717 0.11015 0.11309 0.12771 0.13191 0.14046 0.14099 0.14422 0.14778 0.15167 0.15332 0.15803 0.15964 0.16893 0.17341 0.17639 0.17905 0.18709 0.18887 0.19224 0.20387 0.20656 0.21387 0.21691 0.22212 0.23009 0.23661 0.24020 0.24829 0.24934 0.25364 0.26693 0.27313 0.27841 0.28012 0.28487 0.29008 0.29630 0.30519 0.31161 0.31219 0.31847 0.32291 0.32504 0.33008 0.33553 0.34388 0.35418 0.35918 0.36394 0.36790 0.37423 0.38290 0.38530 0.38919 0.39142 0.39414 0.39696 0.40375 0.40434 0.41013 0.41473 0.41785 0.42276 0.43034 0.43372 0.44473 0.45113 0.45755 0.46368 0.47055 0.47346 0.48173 0.48732 0.50203 0.51247 0.51464 0.53868 0.54147 0.55685 0.56174 0.57524 0.58137 0.59203 0.60814 0.61236 0.61841 0.63391 0.65149 0.65908 0.69291 0.71755 0.73216 0.74057 0.74923 0.75285 0.75688 0.76890 0.77367 0.78632 0.79679 0.82074 0.82158 0.83613 0.85440 0.86355 0.87101 0.87644 0.89092 0.90457 0.91254 0.93331 0.95033 0.95964 0.97765 0.98098 0.98685 1.00687 1.02663 1.02817 1.03067 1.03874 1.05434 1.05663 1.06412 1.07037 1.08360 1.08593 1.09117 1.10337 1.12189 1.12953 1.13598 1.14859 1.15407 1.16667 1.18478 1.20272 1.21791 1.23183 1.25178 1.29398 1.35904 1.38463 1.45684 1.47634 1.67052 1.70881 1.74600 1.76477 1.80843 1.82325 8.20967 22.24624 22.36054 22.48832 22.49396 22.49899 22.50307 22.51359 22.55639 22.56684 22.57545 22.58640 22.66537 22.68075 22.68962 22.70032 22.71558 22.76916 22.77590 41.52016 41.53536 41.53659 41.55763 41.57458 41.57773 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 Br O O O O O O 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 0.054808 -0.295538 -0.279672 -0.382106 -0.331560 -0.215992 -0.254000 0.034612 -0.614759 0.265785 0.260824 0.377364 0.141961 0.313509 -0.551128 0.503163 -0.704345 -0.332998 -0.345716 -0.378614 -0.353529 0.323938 -0.530245 -0.530476 -0.536418 0.266688 0.254905 0.270203 0.246443 0.282567 0.244692 0.257677 0.383473 0.236407 0.250249 0.229859 0.238259 0.253202 0.243333 0.227550 0.224047 0.251580 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 Br O O O O O O C C C C C C C C C C C C C C C C C C 0.054808 -0.295538 -0.279672 0.001367 -0.331560 -0.215992 -0.254000 0.034612 -0.093166 0.265785 0.260824 0.377364 0.141961 0.313509 -0.280925 0.503163 -0.704345 -0.086555 -0.063150 -0.133922 -0.095852 0.323938 0.186269 0.204318 0.166759 0.00000 -2.39820499e+00 2.16437711e+00 -1.25704062e+00 4.01760165e+02 -1.20136265e+01 2.17910646e+02 2.96873305e+01 9.77062307e+00 1.52392760e+02 -4.0411 -3.3028 0.0006 0.0008 0.0009 0.2525 9.7719 17.8012 30.2801 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5677 17.7083 30.2190 44.8664 63.9622 71.1436 72.5065 88.4990 108.9155 116.7903 135.5642 143.5487 155.0037 168.6273 194.0512 196.7529 198.6594 215.2344 234.4713 237.5428 259.7162 272.8810 277.8135 288.9596 304.1083 345.4841 361.2252 381.1422 413.7827 418.5149 438.6192 459.5509 473.3509 486.8142 534.7854 548.2343 564.0579 573.1520 599.7282 614.2942 621.1091 632.1154 666.7249 690.7402 735.2518 740.2614 757.3012 779.7218 810.7195 825.7683 834.6517 853.7557 882.7105 924.5654 936.1959 953.2143 978.3049 987.0596 998.1675 1006.1988 1040.7289 1050.2752 1061.2947 1088.7328 1104.7387 1111.4977 1112.8251 1114.1948 1148.6725 1154.2729 1160.9857 1171.3723 1180.1693 1183.4766 1222.2986 1240.3911 1257.0066 1293.5889 1303.3190 1307.5509 1361.0618 1374.5466 1376.6975 1402.4974 1415.3434 1427.5663 1429.9932 1437.0808 1444.2788 1454.7804 1457.6544 1467.5396 1468.1181 1468.6712 1470.4910 1475.5375 1499.2427 1541.3190 1559.0807 1567.3818 1593.9800 1619.5889 1626.5872 2385.0761 2967.0158 2974.3360 2996.7187 3005.6009 3058.5011 3070.1928 3077.7447 3111.9314 3118.2147 3131.1937 3132.4243 3141.8303 3151.7258 3166.8929 3173.3167 3193.7611 6.4745 6.6785 4.1673 4.2838 4.3700 3.8555 5.4138 5.7947 7.7375 6.0736 4.7491 5.0900 1.7053 3.5201 3.4800 2.5243 3.6615 1.2482 3.0450 2.0796 5.6250 3.9011 4.7186 3.7742 3.2651 9.1173 4.5011 5.9451 2.9766 6.5205 4.8794 5.5433 4.2545 3.2326 6.6061 6.8865 3.0403 6.9648 5.3048 3.8738 5.3254 6.7423 8.1720 4.5722 4.1493 4.6596 3.8524 5.3870 1.4593 2.8282 2.7141 1.5686 8.5582 2.4297 6.9467 1.6706 5.1311 5.5094 1.3878 2.4033 5.1655 1.0696 4.0410 7.1033 1.2450 1.2595 1.2596 1.3233 1.4517 1.3246 1.3973 1.3165 1.5625 1.5200 2.2151 2.9996 3.0019 2.2382 1.3603 3.6965 4.8078 6.3666 5.4660 3.0959 1.4013 1.3111 3.9885 1.1884 1.3884 1.0539 1.8837 1.0512 1.0512 1.0500 1.0743 1.1670 2.4912 8.0012 7.3791 2.9128 8.3768 6.0805 3.3019 1.0827 1.0328 1.0316 1.0285 1.0597 1.1043 1.1047 1.0987 1.1052 1.1053 1.1013 1.0998 1.0880 1.0883 1.0949 1.0971 1.0908 0.0003 0.0012 0.0022 0.0051 0.0105 0.0115 0.0168 0.0267 0.0541 0.0488 0.0514 0.0618 0.0241 0.0590 0.0772 0.0576 0.0851 0.0341 0.0986 0.0691 0.2235 0.1712 0.2146 0.1857 0.1779 0.6412 0.3460 0.5088 0.3003 0.6729 0.5531 0.6897 0.5616 0.4514 1.1131 1.2195 0.5699 1.3480 1.1242 0.8613 1.2104 1.5873 2.1403 1.2853 1.3216 1.5044 1.3017 1.9296 0.5651 1.1363 1.1140 0.6736 3.9289 1.2237 3.5872 0.8943 2.8934 3.1626 0.8147 1.4336 3.2964 0.6951 2.6817 4.9608 0.8953 0.9168 0.9190 0.9679 1.1285 1.0398 1.1096 1.0643 1.2822 1.2544 1.9499 2.7192 2.7946 2.2067 1.3614 3.7236 5.2475 7.0872 6.1037 3.5879 1.6539 1.5742 4.8054 1.4460 1.7063 1.3142 2.3582 1.3339 1.3349 1.3345 1.3686 1.4970 3.2992 11.1994 10.5679 4.2161 12.5399 9.3973 5.1471 3.6289 5.3566 5.3771 5.4419 5.6402 6.0865 6.1352 6.1317 6.3057 6.3319 6.3616 6.3580 6.3277 6.3697 6.4695 6.5092 6.5551 0.1829 0.9439 3.0578 0.7646 3.0677 8.2951 0.2385 0.0483 0.5808 1.2978 9.1628 1.8458 0.5664 2.3387 3.8665 5.9340 1.1039 0.1664 2.2376 4.7268 0.4854 14.7637 0.4853 2.9579 1.3627 7.9315 11.3859 1.9469 0.0739 0.8643 10.4827 5.5588 2.9070 2.4724 4.3290 9.2284 84.1594 10.7982 62.1687 8.9508 5.0163 1.0344 10.3808 12.6229 1.2147 0.7998 6.9495 3.0243 27.7531 17.0970 20.7192 54.1977 25.5482 18.0025 8.4894 14.4709 99.5986 18.0961 1.3759 8.2428 39.3640 118.6849 53.3484 86.0100 6.9209 0.1756 0.9657 17.5640 24.8262 15.9228 14.0619 65.8429 611.1649 3.9588 166.4036 167.2335 49.7081 301.0870 21.1521 159.2504 183.6885 88.6485 29.8470 123.6927 76.6350 25.9636 52.9342 3.0631 9.6268 9.3390 14.9016 13.1505 15.5837 29.6506 35.6925 55.1739 24.2878 275.5889 193.6457 81.8789 121.5549 252.4931 481.0823 484.5416 68.2206 46.1660 66.8258 13.9449 42.0192 28.5834 3.1260 26.9910 21.4786 17.2652 24.6349 10.2668 0.0284 11.3728 6.9008 1.0754 35 8 8 8 8 8 8 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 -0.01 0.07 -0.03 -0.07 -0.13 0.05 -0.11 0.02 0.00 0.04 -0.01 -0.01 0.06 -0.09 0.02 0.00 -0.17 0.05 0.11 0.19 -0.06 -0.01 -0.07 0.02 0.01 -0.14 0.05 0.02 -0.10 0.03 -0.06 -0.08 0.03 0.00 -0.03 0.00 0.02 -0.12 0.04 0.04 -0.05 0.01 -0.09 -0.05 0.02 -0.08 0.00 0.00 -0.03 0.01 -0.01 0.05 -0.01 0.00 0.06 -0.01 0.00 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