Gaussian 09 GINC-KIMIK2023 CBGUSER 000288805 EM64L-G09RevD.01 14-Apr-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 379.9892999999998 0 1 AuxInfo=1/0/N:20,18,19,14,15,12,16,17,13,6,5,9,11,10,7,8,4,2,1,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1/rA:34BrBrO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s4;s6;s8s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s5;s5;s6;s6;s7;s12;s13;s14;s16;s17;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16086.inp" -scrdir="/scratch/" chk=000288805.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 000288805 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 79 79 16 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 78.9183361 78.9183361 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 4 7 8 5 7 8 6 21 22 9 23 24 11 25 10 10 12 13 16 17 14 26 15 27 15 28 31 18 29 19 30 20 32 20 33 34 2.0042 1.9897 1.2105 1.5227 1.5333 1.5527 1.5308 1.1139 1.1117 1.5001 1.1104 1.1154 1.5003 1.1282 1.4792 1.4071 1.4041 1.4076 1.4023 1.4056 1.3956 1.0884 1.3932 1.0952 1.4009 1.0908 1.0885 1.3979 1.09 1.3967 1.0906 1.398 1.0891 1.3986 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 7 4 4 4 6 6 21 5 5 5 9 9 23 2 2 2 4 4 11 3 3 4 6 6 10 8 8 9 7 7 16 9 9 14 10 10 15 12 12 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 7 8 7 8 8 6 21 22 21 22 22 9 23 24 23 24 24 4 11 25 11 25 25 4 10 10 10 12 12 9 13 13 16 17 17 14 26 26 15 27 27 15 28 28 14 31 31 18 29 29 19 30 30 20 32 32 20 33 33 19 34 34 109.1626 106.4823 102.9401 114.7663 112.9228 109.6981 112.5109 109.4621 110.3124 109.0573 109.7025 105.5514 112.3354 109.1636 110.5403 110.9102 108.7436 104.8921 108.3696 111.1049 102.3847 114.7465 108.8371 110.6493 119.0501 123.5003 117.4452 120.6348 119.9132 119.4425 122.2789 117.8829 119.838 122.3982 118.0767 119.5248 120.2363 119.999 119.7646 120.3699 118.9059 120.7241 120.4295 119.8026 119.7678 119.6833 120.1789 120.1378 120.0615 120.6693 119.2638 120.1422 120.2235 119.6329 120.2989 119.7406 119.96 120.181 119.7943 120.0247 119.7896 120.1233 120.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 2 2 4 4 25 25 3 3 4 4 6 6 12 12 6 6 10 10 8 8 9 9 7 7 17 17 7 7 16 16 9 9 26 26 10 10 27 27 12 12 28 28 11 11 29 29 11 11 30 30 16 16 32 32 17 17 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 21 22 6 21 22 6 21 22 2 11 25 2 11 25 2 11 25 3 10 3 10 3 10 9 23 24 9 23 24 9 23 24 10 12 10 12 10 12 16 17 16 17 16 17 9 13 9 13 8 13 8 13 14 26 14 26 15 27 15 27 18 29 18 29 19 30 19 30 15 28 15 28 14 31 14 31 13 31 13 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -64.52 174.0596 58.3373 176.0665 54.6461 -61.0762 49.3304 -72.09 172.1877 172.3872 -62.8044 61.7736 -66.716 58.0925 -177.3295 61.6567 -173.5349 -48.9569 -83.988 95.2749 158.441 -22.296 29.0578 -151.6793 -52.276 -175.7303 69.3871 69.3749 -54.0794 -168.962 -175.4749 61.0708 -53.8118 28.0326 -153.0932 150.5045 -30.6213 -94.65 84.2242 42.6382 -137.5487 -80.7197 99.0934 155.6632 -24.5237 176.9116 -2.9706 -2.3157 177.8021 -0.7709 179.109 -179.6504 0.2296 -179.0737 0.8951 -0.1861 179.7828 179.7847 -0.1198 -0.1004 179.9951 179.3973 -1.4553 -0.4132 178.7342 -179.284 0.2839 0.5346 -179.8974 0.012 -179.96 -179.9569 0.0711 -0.0742 -179.9994 179.8286 -0.0967 0.1189 -179.9558 -179.9091 0.0162 0.0579 179.7885 -179.1014 0.6291 -0.3006 179.7698 -179.8711 0.1993 0.1792 179.9889 -179.5507 0.259 -0.0575 -179.8673 179.872 0.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 10731 NPrTT= 53733 LenC2= 9671 LenP2D= 31744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 230 RedAO= T EigKep= 5.78D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00588 0.00691 0.01006 0.01291 0.01419 0.01570 0.01731 0.02033 0.02062 0.02074 0.02078 0.02088 0.02100 0.02107 0.02112 0.02116 0.02116 0.02117 0.02122 0.02124 0.02140 0.02810 0.03015 0.03628 0.03973 0.04336 0.05072 0.05672 0.06242 0.06998 0.08307 0.08969 0.09351 0.09945 0.11380 0.11603 0.12015 0.13569 0.15817 0.15966 0.15995 0.15998 0.15999 0.16000 0.16002 0.16006 0.16021 0.17997 0.19336 0.20812 0.21621 0.21942 0.21998 0.22006 0.22411 0.22744 0.23590 0.23926 0.24356 0.25163 0.25874 0.28037 0.28909 0.29552 0.30767 0.31501 0.31750 0.32005 0.32244 0.32435 0.32580 0.33864 0.34222 0.34497 0.34741 0.34781 0.34907 0.34940 0.34976 0.34984 0.35104 0.35624 0.39958 0.41372 0.41555 0.41900 0.44166 0.45149 0.45363 0.45770 0.45930 0.46084 0.46282 0.48997 0.78628 RFO step: Lambda=-1.11506180D-07. 1 2 0.00101773 0.00000054 0.00000028 0.00000022 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 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 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 3.98112 3.94640 2.38858 2.89720 2.92021 2.94684 2.91213 2.09466 2.08428 2.86583 2.08864 2.09580 2.85373 2.08107 2.81258 2.69619 2.67427 2.68862 2.68313 2.68264 2.66709 2.07199 2.65494 2.06889 2.67980 2.07080 2.06905 2.66533 2.06870 2.66851 2.07145 2.67360 2.07041 2.67044 2.06994 2.07040 1.86624 1.81816 1.76216 2.05363 1.99822 1.92979 1.97132 1.86407 1.91187 1.90842 1.92381 1.88139 1.96210 1.91170 1.89800 1.92410 1.90344 1.86156 1.84952 1.91346 1.76072 2.08107 1.87384 1.95550 2.08848 2.13676 2.05793 2.09964 2.11259 2.07054 2.12791 2.05753 2.09775 2.15238 2.05844 2.07235 2.11110 2.08112 2.09096 2.10291 2.05983 2.12044 2.09830 2.09128 2.09361 2.08575 2.09977 2.09766 2.10372 2.09211 2.08619 2.10738 2.08361 2.09209 2.09983 2.08938 2.09390 2.09557 2.09004 2.09756 2.08722 2.09791 2.09798 -1.16188 3.02272 0.98969 3.08540 0.98682 -1.04621 0.77408 -1.32450 2.92565 3.04629 -1.07090 1.17581 -1.17517 0.99082 -3.04565 1.16629 -2.95090 -0.70418 -1.42939 1.71863 2.85600 -0.27917 0.48735 -2.64781 -0.90000 -3.04541 1.20955 1.17300 -0.97241 -3.00064 -3.04495 1.09283 -0.93539 0.53871 -2.63434 2.67714 -0.49591 -1.56771 1.54242 0.96292 -2.17315 -1.17170 1.97541 2.90271 -0.23337 3.04920 -0.09212 -0.09901 3.04286 -0.03861 3.10271 3.13369 -0.00818 -3.10445 0.03590 0.00620 -3.13663 -3.13739 0.00295 0.00447 -3.13838 3.12476 -0.06897 -0.02239 3.06706 -3.12075 0.00534 0.02610 -3.13100 -0.00045 -3.13868 -3.14079 0.00416 0.00138 3.13972 -3.13891 -0.00057 -0.00341 3.14143 3.13483 -0.00352 0.00439 3.13294 -3.08524 0.04331 -0.01176 3.13570 -3.13777 0.00968 0.01033 3.13829 -3.11818 0.00978 -0.00667 -3.13463 3.12903 0.00108 -0.00003 0.00004 -0.00006 -0.00001 0.00000 0.00010 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00004 -0.00005 0.00001 0.00005 0.00014 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00009 -0.00009 0.00013 0.00004 0.00002 0.00003 0.00001 0.00003 0.00004 0.00003 0.00004 0.00000 0.00005 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00005 0.00002 0.00005 0.00002 0.00002 0.00006 0.00000 0.00004 0.00001 0.00003 -0.00012 0.00001 -0.00010 -0.00001 0.00001 0.00006 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00008 0.00004 0.00001 -0.00019 0.00010 -0.00001 0.00001 0.00014 -0.00014 0.00001 0.00002 -0.00003 0.00007 -0.00009 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00006 0.00011 0.00012 0.00000 0.00006 0.00007 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0.00021 -0.00048 -0.00054 -0.00049 -0.00055 -0.00015 -0.00009 -0.00010 -0.00004 0.00008 0.00007 0.00003 0.00002 0.00008 0.00004 0.00002 -0.00002 0.00013 -0.00031 -0.00019 -0.00063 -0.00002 -0.00009 0.00028 0.00021 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00004 0.00007 -0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00004 0.00039 0.00040 -0.00013 -0.00018 -0.00006 -0.00011 0.00020 0.00007 0.00019 0.00005 -0.00011 0.00002 -0.00007 0.00007 -0.00034 0.00040 -0.00015 -0.00002 -0.00005 0.00052 0.00004 0.00001 -0.00008 0.00000 -0.00003 -0.00005 0.00001 -0.00014 0.00017 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00006 0.00008 0.00000 0.00002 0.00001 0.00003 0.00000 0.00003 0.00001 0.00006 0.00005 0.00003 0.00006 0.00002 0.00002 0.00038 -0.00006 0.00009 0.00008 0.00001 -0.00043 0.00007 -0.00035 -0.00015 0.00005 0.00008 0.00030 -0.00013 0.00002 -0.00004 -0.00008 0.00004 0.00020 -0.00021 -0.00027 -0.00017 0.00011 0.00023 0.00024 0.00006 0.00017 -0.00023 -0.00004 0.00016 -0.00012 0.00014 -0.00022 0.00008 0.00006 -0.00010 0.00003 0.00012 -0.00013 0.00001 -0.00001 0.00005 -0.00004 -0.00004 -0.00002 0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00049 -0.00036 -0.00045 -0.00074 -0.00061 -0.00070 -0.00015 -0.00002 -0.00011 -0.00013 -0.00060 0.00006 0.00035 -0.00012 0.00054 -0.00003 -0.00050 0.00015 0.00086 0.00110 0.00035 0.00059 0.00068 0.00092 -0.00036 -0.00018 -0.00042 -0.00071 -0.00054 -0.00078 -0.00027 -0.00010 -0.00034 0.00042 0.00038 0.00030 0.00027 0.00053 0.00049 -0.00020 0.00006 0.00025 0.00050 -0.00043 -0.00017 -0.00025 -0.00022 -0.00050 -0.00046 -0.00003 -0.00007 0.00000 -0.00004 0.00007 0.00008 0.00004 0.00004 -0.00002 -0.00004 0.00002 0.00000 0.00010 -0.00031 -0.00016 -0.00057 0.00004 -0.00003 0.00029 0.00022 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00005 -0.00008 -0.00011 0.00034 0.00030 -0.00018 -0.00021 -0.00011 -0.00014 0.00019 -0.00002 0.00022 0.00002 -0.00006 0.00014 -0.00003 0.00017 3.98078 3.94680 2.38843 2.89718 2.92016 2.94736 2.91217 2.09467 2.08420 2.86583 2.08861 2.09575 2.85373 2.08093 2.81275 2.69619 2.67424 2.68862 2.68314 2.68264 2.66713 2.07204 2.65502 2.06889 2.67982 2.07081 2.06908 2.66534 2.06874 2.66852 2.07151 2.67365 2.07044 2.67050 2.06996 2.07042 1.86662 1.81810 1.76225 2.05371 1.99823 1.92935 1.97139 1.86372 1.91172 1.90847 1.92389 1.88169 1.96197 1.91173 1.89796 1.92402 1.90348 1.86176 1.84931 1.91318 1.76055 2.08118 1.87406 1.95574 2.08854 2.13693 2.05770 2.09960 2.11274 2.07042 2.12805 2.05731 2.09783 2.15244 2.05834 2.07238 2.11122 2.08099 2.09097 2.10291 2.05988 2.12040 2.09826 2.09126 2.09366 2.08571 2.09978 2.09769 2.10371 2.09210 2.08619 2.10737 2.08358 2.09213 2.09983 2.08934 2.09394 2.09557 2.09000 2.09761 2.08721 2.09791 2.09798 -1.16237 3.02236 0.98924 3.08466 0.98621 -1.04691 0.77393 -1.32452 2.92554 3.04616 -1.07150 1.17587 -1.17482 0.99071 -3.04511 1.16626 -2.95139 -0.70403 -1.42853 1.71973 2.85635 -0.27857 0.48803 -2.64689 -0.90036 -3.04560 1.20913 1.17228 -0.97296 -3.00141 -3.04522 1.09273 -0.93573 0.53913 -2.63395 2.67745 -0.49564 -1.56719 1.54291 0.96273 -2.17309 -1.17145 1.97591 2.90228 -0.23354 3.04895 -0.09234 -0.09951 3.04239 -0.03864 3.10264 3.13369 -0.00822 -3.10438 0.03598 0.00624 -3.13659 -3.13741 0.00291 0.00449 -3.13838 3.12486 -0.06928 -0.02255 3.06649 -3.12071 0.00531 0.02639 -3.13078 -0.00046 -3.13869 -3.14081 0.00415 0.00139 3.13975 -3.13889 -0.00052 -0.00342 3.14140 3.13480 -0.00356 0.00432 3.13283 -3.08490 0.04361 -0.01193 3.13549 -3.13788 0.00955 0.01052 3.13827 -3.11796 0.00980 -0.00673 -3.13449 3.12900 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.004412 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929775e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 4 7 8 5 7 8 6 21 22 9 23 24 11 25 10 10 12 13 16 17 14 26 15 27 15 28 31 18 29 19 30 20 32 20 33 34 2.1067 2.0883 1.264 1.5331 1.5453 1.5594 1.541 1.1084 1.103 1.5165 1.1053 1.1091 1.5101 1.1013 1.4884 1.4268 1.4152 1.4228 1.4199 1.4196 1.4114 1.0964 1.4049 1.0948 1.4181 1.0958 1.0949 1.4104 1.0947 1.4121 1.0962 1.4148 1.0956 1.4131 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 7 4 4 4 6 6 21 5 5 5 9 9 23 2 2 2 4 4 11 3 3 4 6 6 10 8 8 9 7 7 16 9 9 14 10 10 15 12 12 15 13 13 14 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 7 8 7 8 8 6 21 22 21 22 22 9 23 24 23 24 24 4 11 25 11 25 25 4 10 10 10 12 12 9 13 13 16 17 17 14 26 26 15 27 27 15 28 28 14 31 31 18 29 29 19 30 30 20 32 32 20 33 33 19 34 34 106.9275 104.1729 100.9645 117.6644 114.4898 110.5685 112.9482 106.8031 109.542 109.3445 110.2261 107.7955 112.4202 109.5324 108.7475 110.2428 109.0591 106.6596 105.9696 109.633 100.8816 119.2365 107.3629 112.0421 119.6612 122.4271 117.9106 120.3008 121.0422 118.6331 121.9204 117.8875 120.192 123.3223 117.9399 118.7371 120.9573 119.2392 119.8035 120.4881 118.0195 121.4924 120.2235 119.8213 119.955 119.5044 120.308 120.1873 120.5342 119.8689 119.5301 120.7439 119.3821 119.8681 120.3116 119.7124 119.9718 120.0673 119.7504 120.1814 119.5888 120.2012 120.2054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 2 2 4 4 25 25 3 3 4 4 6 6 12 12 6 6 10 10 8 8 9 9 7 7 17 17 7 7 16 16 9 9 26 26 10 10 27 27 12 12 28 28 11 11 29 29 11 11 30 30 16 16 32 32 17 17 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 21 22 6 21 22 6 21 22 2 11 25 2 11 25 2 11 25 3 10 3 10 3 10 9 23 24 9 23 24 9 23 24 10 12 10 12 10 12 16 17 16 17 16 17 9 13 9 13 8 13 8 13 14 26 14 26 15 27 15 27 18 29 18 29 19 30 19 30 15 28 15 28 14 31 14 31 13 31 13 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -66.571 173.1892 56.7051 176.7804 56.5407 -59.9434 44.3514 -75.8884 167.6275 174.5393 -61.3582 67.3691 -67.3325 56.77 -174.5027 66.8236 -169.0738 -40.3465 -81.898 98.4704 163.6366 -15.995 27.923 -151.7086 -51.5663 -174.4893 69.3022 67.2078 -55.7153 -171.9238 -174.4626 62.6143 -53.5942 30.8659 -150.9364 153.389 -28.4133 -89.8234 88.3743 55.1713 -124.5124 -67.1335 113.1828 166.3129 -13.3709 174.7064 -5.278 -5.6728 174.3428 -2.2121 177.772 179.5472 -0.4687 -177.8718 2.0571 0.3553 -179.7158 -179.759 0.1689 0.2563 -179.8158 179.0358 -3.9515 -1.2828 175.7299 -178.8058 0.3057 1.4955 -179.3929 -0.0255 -179.8334 -179.954 0.2381 0.079 179.8926 -179.8463 -0.0327 -0.1953 179.9909 179.6123 -0.2015 0.2516 179.504 -176.7712 2.4813 -0.6737 179.6622 -179.781 0.5549 0.592 179.8108 -178.6584 0.5603 -0.3822 -179.6009 179.2805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.9892999999998 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2.461472 9.129362 8.646718 10.113466 9.900656 2.824474 1.412115 2.443980 0.000000 5.319800 5.464080 7.047242 5.289249 5.500733 6.841079 4.354764 6.725560 7.958310 7.893351 2.845855 9.289173 9.173290 10.388253 10.339193 2.450564 2.447568 1.414808 1.413135 0.000000 3.939662 2.880516 4.001895 2.135808 1.108444 2.176024 2.829838 2.942020 2.847169 3.161568 3.501636 3.970980 4.422363 5.024557 5.214968 3.381555 4.872203 4.677423 5.848484 5.771848 0.000000 3.028198 3.919816 4.589172 2.167546 1.102952 2.183242 2.896647 3.531377 3.489758 3.971214 2.967777 4.680380 5.385884 5.919020 6.216825 2.715646 4.142076 3.756947 4.889255 4.733003 1.786737 0.000000 4.347410 5.303837 5.258620 3.506790 2.176078 1.105260 4.797145 3.995021 2.163649 3.425665 5.357537 2.691437 4.608884 4.086011 4.875385 5.161000 6.552929 6.200079 7.399421 7.247455 2.477822 2.533206 0.000000 2.900983 5.467371 4.543462 2.876508 2.168727 1.109051 4.330740 3.363330 2.151348 3.059536 4.907490 3.049725 4.320795 4.307415 4.826483 5.071593 5.835806 6.077487 6.728137 6.835718 3.082269 2.465120 1.776069 0.000000 3.055445 2.538162 2.354690 2.148590 3.532150 4.707747 1.101255 2.600458 4.906397 4.072690 2.177494 6.282905 4.967056 6.888865 6.329073 3.480124 2.612372 4.629054 4.020864 4.849796 3.779787 3.886955 5.626625 4.956929 0.000000 5.758615 6.731543 5.827600 5.023150 4.160106 2.754440 6.462538 4.716047 2.172718 3.438021 7.380316 1.096448 3.916886 2.175414 3.444992 7.427021 8.527608 8.574755 9.544231 9.567501 4.316824 4.847893 2.475716 3.161306 7.041913 0.000000 5.151638 5.088340 2.478360 4.203818 4.922621 4.716657 5.021251 2.656257 3.447532 2.164790 6.507918 3.914819 1.094810 3.443257 2.186196 7.374283 7.277147 8.745254 8.665274 9.323907 5.005159 5.975368 5.547744 5.136424 4.781237 5.011262 0.000000 7.131651 7.673421 6.151310 6.325403 5.923899 4.726382 7.676086 5.408413 3.448101 3.920988 8.888094 2.175085 3.432032 1.095818 2.182576 9.192581 9.971325 10.473832 11.164294 11.395140 5.950863 6.838168 4.782745 5.137898 7.982512 2.501276 4.353974 0.000000 4.534788 3.119114 5.387372 3.303385 2.873763 4.312684 2.813055 4.686342 5.345118 5.486472 2.182321 6.548659 6.775743 7.651306 7.753647 1.094711 3.437565 2.170194 3.918023 3.437923 2.655259 2.348736 4.522290 4.789905 3.856129 6.788402 7.135573 8.591099 0.000000 3.592340 4.320212 4.466577 3.787816 4.917355 6.150751 2.691780 4.668224 6.724682 6.106831 2.178018 8.135885 7.102434 8.898950 8.445132 3.436620 1.096164 3.915409 2.176552 3.439756 5.362680 4.757483 6.999018 6.101726 2.332678 8.758099 6.936152 9.986640 4.344525 0.000000 6.910103 7.028626 4.901706 6.035814 6.227856 5.464028 7.133335 4.667170 3.948059 3.448657 8.558609 3.445094 2.173751 2.184308 1.094894 9.191085 9.479971 10.564387 10.817983 11.313299 6.233586 7.289922 5.950441 5.897457 7.110755 4.348658 2.529412 2.515798 8.750838 9.258482 0.000000 5.945122 5.327414 7.520481 5.407652 5.035785 6.319703 4.748909 6.912659 7.566900 7.799197 3.447198 8.748273 9.139270 9.950803 10.129040 2.172909 3.914735 1.095615 3.437728 2.179636 5.043963 4.155949 6.407740 6.515751 5.600419 8.844194 9.481361 10.864917 2.493373 5.010890 11.151405 0.000000 5.290252 6.104483 6.901808 5.732888 6.442923 7.714989 4.685146 6.915253 8.617635 8.264723 3.450102 10.013431 9.399677 10.959163 10.684891 3.919807 2.174625 3.439238 1.095365 2.180173 6.878512 5.884035 8.364559 7.560421 4.688686 10.455771 9.345059 12.019410 5.013186 2.501573 11.570218 4.346639 0.000000 6.263020 6.503024 8.130057 6.355421 6.492096 7.784753 5.450263 7.806372 8.964240 8.955040 3.941461 10.272055 10.249808 11.407754 11.400412 3.443203 3.441361 2.182092 2.180630 1.095607 6.762525 5.652530 8.124766 7.730833 5.922096 10.493978 10.412499 12.399309 4.341387 4.345749 12.384861 2.513297 2.515020 0.000000 0.3737008 0.1643992 0.1384995 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10731 NPrTT= 53733 LenC2= 9617 LenP2D= 31439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 230 RedAO= T EigKep= 5.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 225 225 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -756.906487241850 -756.842634950202 0.063852291649 -757.043995869516 -0.201360919315 -756.705522867330 0.338473002186 -757.181468215572 -0.475945348242 -757.204622436468 -0.023154220896 -757.206660550079 -0.002038113611 -757.206821199678 -0.000160649599 -757.206880314320 -0.000059114642 -757.206883366915 -0.000003052595 -757.206883478155 -0.000000111240 -757.206883529681 -0.000000051526 -757.206883534846 -0.000000005165 -757.206883535221 -0.000000000375 -757.206883535277 -0.000000000056 -757.206883535284 -0.000000000008 -757.206883535 16 7.364501393570e+02 -4.541631112179e+03 1.652179937530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206053. IVT= 180078 IEndB= 180078 NGot= 939524096 MDV= 586481124 LenX= 586481124 LenY= 586427783 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.29022504e-01 1.58653960e+00 -5.55109838e-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 35 8 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 -0.001205733 0.002242433 -0.019655388 0.004053565 -0.005024519 0.019861945 -0.000765620 -0.077474696 -0.002563753 0.006108231 0.001754153 0.018318606 -0.007373636 0.014340541 0.001573179 -0.003606008 0.011995687 -0.004153781 -0.006631831 -0.018944535 -0.019085299 0.000853851 0.064220484 -0.001304506 -0.002717738 0.010703574 0.000358672 -0.001002880 -0.004036851 0.000951622 0.003389501 -0.005556202 0.002525874 -0.000104442 0.002938374 -0.000094469 0.002160117 -0.012075143 0.000314751 0.010988558 0.006861841 0.000266589 0.006442817 -0.008260915 0.000620977 0.001496554 0.006052559 0.004230698 0.000171211 -0.005875785 -0.002949330 -0.002016464 0.007420250 0.006355685 -0.006279828 -0.002564186 -0.008125328 -0.009601076 0.004295400 -0.002092625 0.001258955 -0.003828292 -0.004300688 0.003001111 -0.003707935 -0.000966002 0.001040710 -0.002896194 -0.000112757 -0.001982547 -0.002484206 0.003169191 0.002640688 0.015112871 0.004935897 -0.000805194 0.005167902 0.000097601 -0.001258471 0.000200290 -0.000119771 0.003204412 0.001640580 0.000387010 0.001882400 -0.000769160 0.002766796 0.001508226 -0.002648295 -0.000841100 0.003702733 -0.002374413 0.000424491 -0.001445116 0.003258337 0.002839989 -0.002603739 -0.001507896 -0.003119976 -0.004503315 0.001823947 -0.000514799 0.077474696 0.011754202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.220419868517 -757.220440731958 -0.000020863441 -757.220438378654 0.000002353304 -757.220441066650 -0.000002687996 -757.220441131782 -0.000000065132 -757.220441145931 -0.000000014149 -757.220441147100 -0.000000001169 -757.220441147168 -0.000000000069 -757.220441147131 0.000000000037 -757.220441147 9 7.355605596487e+02 -4.496242997830e+03 1.629980707956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206053. IVT= 180078 IEndB= 180078 NGot= 939524096 MDV= 586481124 LenX= 586481124 LenY= 586427783 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= 26565 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 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 -18.766472 -10.005753 -9.995358 -9.976574 -9.939267 -9.932659 -9.931017 -9.928407 -9.925048 -9.921838 -9.921598 -9.921241 -9.920593 -9.917005 -9.916931 -9.916821 -9.916225 -9.915579 -0.964527 -0.812629 -0.799215 -0.779381 -0.744129 -0.728647 -0.704262 -0.695595 -0.687929 -0.684111 -0.661502 -0.619269 -0.587745 -0.568665 -0.556270 -0.545379 -0.529867 -0.490220 -0.467517 -0.464806 -0.449259 -0.442325 -0.428902 -0.416182 -0.409811 -0.401361 -0.395660 -0.391805 -0.386221 -0.381513 -0.374702 -0.369538 -0.359201 -0.351520 -0.335560 -0.330738 -0.322654 -0.318538 -0.314497 -0.309433 -0.306359 -0.302768 -0.257660 -0.253737 -0.249089 -0.245485 -0.242253 -0.237019 -0.234261 -0.226870 -0.217731 -0.122429 -0.093870 -0.062921 -0.053248 -0.046822 -0.030088 0.000165 0.031293 0.039710 0.044610 0.052578 0.062846 0.064826 0.082823 0.086058 0.093499 0.098115 0.102131 0.108241 0.120580 0.124508 0.128057 0.132192 0.138880 0.142072 0.149053 0.154656 0.155323 0.162384 0.167819 0.172798 0.183062 0.184893 0.194638 0.202285 0.215269 0.218664 0.224814 0.227644 0.250769 0.258298 0.262983 0.267212 0.275740 0.280783 0.290539 0.297890 0.307597 0.315422 0.323013 0.329281 0.334422 0.338880 0.339037 0.342487 0.346661 0.350278 0.353776 0.360603 0.363236 0.368072 0.372473 0.381553 0.382981 0.387758 0.390931 0.394687 0.396646 0.400986 0.408831 0.414840 0.418569 0.425789 0.427738 0.436945 0.441749 0.447464 0.454133 0.458703 0.464358 0.472382 0.478855 0.491874 0.500918 0.512110 0.522730 0.535897 0.536647 0.552948 0.567798 0.579854 0.591259 0.594287 0.608747 0.611335 0.614619 0.637481 0.645746 0.656755 0.663321 0.694790 0.706235 0.709779 0.747350 0.752732 0.781659 0.795139 0.835991 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-0.18424 -0.16761 0.04746 -0.09545 -0.39720 -0.23436 -0.67893 -0.19018 -1.41599 0.90640 1.43718 -0.04235 -0.03399 -0.51518 -2.39596 -0.21233 0.12034 2.46913 -0.14507 -0.95218 -1.11167 0.09570 -0.59970 -0.03744 -2.03976 0.03820 0.07645 0.07470 -0.04760 -0.09120 -0.03960 0.07645 -0.02351 -0.04485 -0.05441 0.01916 0.01920 -0.00997 0.05263 0.02362 0.04525 -0.02806 0.02542 -0.03212 -0.01368 0.00467 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.21717 0.76392 1.33356 1.35277 0.94139 0.52999 0.53487 0.22002 0.03090 0.04027 0.01773 1.21575 0.76623 1.34317 1.33692 0.96135 0.53270 0.54073 0.23293 0.02947 0.03194 0.02188 1.13254 0.85912 0.97645 0.87431 1.33778 1.05757 0.96912 0.43133 0.20640 0.33743 1.17471 0.81363 0.72894 0.73279 0.87723 0.90678 0.66589 0.08126 0.05419 0.19933 1.17425 0.81415 0.72099 0.64516 0.90867 0.85487 0.91349 0.13435 0.12094 0.17778 1.17421 0.81413 0.71844 0.68919 0.85856 0.90008 0.93187 0.09166 0.17625 0.22834 1.17455 0.81381 0.71934 0.88009 0.88354 0.95058 0.69331 0.13332 0.26580 0.20409 1.17462 0.81360 0.78634 0.37437 0.92282 0.85593 0.68159 0.01046 0.04541 0.16727 1.17442 0.81378 0.75902 0.41797 0.92185 0.91205 0.73787 -0.10979 -0.21775 0.18097 1.17432 0.81377 0.74793 0.50127 0.90070 0.91823 0.80078 -0.04335 -0.17990 0.22626 1.17438 0.81392 0.75381 0.38114 0.87281 0.86702 0.84999 -0.14345 -0.14931 0.02193 1.17437 0.81402 0.75122 0.55519 0.91311 0.93892 0.76932 0.04041 0.21057 0.24674 1.17440 0.81398 0.75678 0.55897 0.91439 0.96349 0.72572 0.03142 0.18744 0.21272 1.17445 0.81411 0.75965 0.53218 0.93858 0.92145 0.73210 0.12443 -0.01068 0.23432 1.17440 0.81414 0.75376 0.54152 0.93523 0.91753 0.75750 0.10000 0.01214 0.23960 1.17438 0.81400 0.75423 0.54406 0.91320 0.85331 0.84637 0.08799 0.14004 0.20684 1.17441 0.81399 0.75571 0.56501 0.89864 0.87594 0.82992 0.08233 0.22179 0.18984 1.17441 0.81413 0.75492 0.53046 0.89828 0.87347 0.83496 0.01131 0.19174 0.16079 1.17441 0.81414 0.75598 0.52240 0.90665 0.86293 0.83579 0.08096 0.08124 0.18825 1.17443 0.81416 0.75678 0.53825 0.92020 0.85788 0.82087 0.14603 0.08593 0.11975 0.50539 0.24725 0.51192 0.21443 0.51223 0.25504 0.50569 0.23402 0.50424 0.12429 0.51547 0.24452 0.50995 0.20820 0.51532 0.25080 0.51668 0.23232 0.51497 0.24355 0.51498 0.24610 0.51585 0.25482 0.51544 0.25276 0.51548 0.25191 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 Br Br O 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 0.017392 -0.013078 -0.182035 -0.234745 -0.464642 -0.582725 -0.718431 0.167576 0.409621 0.139993 0.557761 -0.413869 -0.339314 -0.220587 -0.245825 -0.334421 -0.407582 -0.244470 -0.222748 -0.234272 0.247357 0.273656 0.232724 0.260283 0.371474 0.240018 0.281853 0.233886 0.251004 0.241487 0.238920 0.229333 0.231804 0.232605 0.00000 3.00967687e-01 1.64108679e+00 1.03470100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7650 4.1712 0.2630 4.2489 -108.2640 -133.0057 -141.9933 1.8242 5.2482 5.7306 19.4904 -5.2514 -14.2390 1.8242 5.2482 5.7306 71.5747 43.9550 1.5398 22.8741 22.6532 -11.4206 5.9626 8.7066 4.2001 -19.9124 -6139.1167 -1246.4293 -1230.9830 -168.3784 186.9321 -43.9228 92.7348 18.7550 71.4054 -1299.6010 -1499.3770 -422.0479 110.6145 8.8022 -29.6815 0 -757.2204411 9.054E-9 3.639E-5 14.4906107,-3.9042583,-10.5863524,1.3562614,3.9019317,4.2605302 C01 [X(C17H14Br2O1)] 0.3009677 1.6410868 0.1034701 @ -0.000005374 -0.000024910 0.000028643 0.000006831 0.000001111 0.000039469 -0.000000805 0.000057611 0.000013327 -0.000091128 0.000149392 -0.000014381 -0.000012454 0.000046367 0.000029311 -0.000003840 0.000043560 -0.000034065 -0.000003682 -0.000055781 -0.000132403 0.000054583 -0.000204090 -0.000033316 -0.000005680 0.000044758 0.000009052 0.000029349 0.000073218 0.000017652 -0.000002438 0.000025094 0.000028876 -0.000001638 -0.000061755 -0.000004137 -0.000041350 -0.000026698 -0.000005309 0.000015493 0.000003965 -0.000001755 0.000018638 0.000006389 0.000002010 -0.000002887 0.000015328 -0.000015530 -0.000001291 -0.000005384 0.000010976 0.000003648 -0.000003717 0.000006517 0.000002332 -0.000004934 0.000004010 -0.000004294 0.000008087 -0.000000177 0.000011838 -0.000040261 0.000000576 0.000016016 -0.000026093 -0.000021465 0.000008638 -0.000015880 0.000007907 -0.000003321 -0.000023652 0.000011114 0.000007056 0.000019108 0.000034978 -0.000006449 0.000017157 -0.000000827 0.000002016 0.000000396 0.000000575 -0.000000702 0.000005100 -0.000002286 0.000001012 -0.000008537 0.000018300 0.000005379 -0.000013746 0.000000517 0.000005368 -0.000004681 -0.000003304 0.000003440 0.000006409 0.000007112 0.000001367 -0.000004380 -0.000004985 -0.000005668 0.000001448 0.000003019 379.9892999999998 AuxInfo=1/0/N:20,18,19,14,15,12,16,17,13,6,5,9,11,10,7,8,4,2,1,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1/rA:34BrBrO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s4;s6;s8s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s5;s5;s6;s6;s7;s12;s13;s14;s16;s17;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000288805 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.9892999999998 0 1 AuxInfo=1/0/N:20,18,19,14,15,12,16,17,13,6,5,9,11,10,7,8,4,2,1,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1/rA:34BrBrO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s4;s6;s8s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s5;s5;s6;s6;s7;s12;s13;s14;s16;s17;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18194.inp" -scrdir="/scratch/" chk=000288805-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 000288805 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 79 79 16 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 78.9183361 78.9183361 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000512 0.000082 0.040228 0.013702 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.265797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.4813642544 230 526 230 69 69 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 34 34 34 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 0 379.9892999999998 AuxInfo=1/0/N:20,18,19,14,15,12,16,17,13,6,5,9,11,10,7,8,4,2,1,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1/rA:34BrBrO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s4;s6;s8s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s5;s5;s6;s6;s7;s12;s13;s14;s16;s17;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828559 0.000000 3.395458 3.469057 0.000000 2.106720 2.919746 2.445445 0.000000 2.944417 3.433954 3.748143 1.533133 0.000000 3.368896 4.734068 4.239323 2.562741 1.541035 0.000000 2.901805 2.088346 2.816453 1.545308 2.634092 3.986988 0.000000 2.849509 3.312421 1.263981 1.559399 2.600830 2.979636 2.552045 0.000000 3.952021 4.874057 3.702335 2.980117 2.541127 1.516532 4.426856 2.548812 0.000000 3.723900 4.278566 2.414623 2.611466 2.917179 2.553212 3.874091 1.488355 1.426762 0.000000 3.340814 2.959880 4.266536 2.635907 3.253826 4.707954 1.510126 3.957170 5.507621 5.202096 0.000000 5.238443 6.066281 4.857494 4.393941 3.814543 2.552635 5.820549 3.826188 1.415160 2.444059 6.896506 0.000000 4.892590 5.107065 2.840024 3.904525 4.316892 3.859752 4.980859 2.494064 2.470138 1.422754 6.407723 2.820453 0.000000 6.117494 6.668792 5.078157 5.258352 4.959069 3.852440 6.600675 4.312655 2.459563 2.825190 7.836551 1.411363 2.438691 0.000000 5.974524 6.255863 4.244252 5.064345 5.165955 4.369193 6.249349 3.794766 2.853173 2.454867 7.628389 2.453132 1.404936 1.418088 0.000000 4.194104 3.400246 5.355081 3.354670 3.321363 4.787829 2.579191 4.810784 5.825691 5.822679 1.419850 7.123017 7.115964 8.204017 8.204282 0.000000 3.674587 4.063710 4.864807 3.647965 4.487407 5.829471 2.510900 4.814719 6.599028 6.175797 1.419591 8.008960 7.306325 8.900548 8.594155 2.443233 0.000000 5.106748 4.694353 6.653925 4.656146 4.558977 5.927134 3.864039 6.148552 7.091752 7.167421 2.457673 8.362260 8.484978 9.505309 9.562919 1.410433 2.819245 0.000000 4.689282 5.199201 6.268246 4.873382 5.468383 6.796814 3.821957 6.153369 7.740429 7.458456 2.461472 9.129361 8.646718 10.113466 9.900655 2.824473 1.412115 2.443980 0.000000 5.319799 5.464079 7.047241 5.289249 5.500733 6.841079 4.354763 6.725560 7.958310 7.893350 2.845855 9.289173 9.173289 10.388252 10.339192 2.450563 2.447568 1.414807 1.413135 0.000000 3.939662 2.880516 4.001895 2.135808 1.108444 2.176024 2.829838 2.942020 2.847170 3.161568 3.501635 3.970980 4.422363 5.024557 5.214968 3.381555 4.872203 4.677423 5.848483 5.771847 0.000000 3.028198 3.919816 4.589171 2.167546 1.102952 2.183242 2.896648 3.531378 3.489758 3.971214 2.967777 4.680379 5.385884 5.919019 6.216825 2.715647 4.142076 3.756947 4.889254 4.733003 1.786737 0.000000 4.347411 5.303836 5.258619 3.506790 2.176077 1.105261 4.797144 3.995021 2.163649 3.425664 5.357536 2.691437 4.608884 4.086011 4.875385 5.161000 6.552928 6.200078 7.399420 7.247455 2.477821 2.533205 0.000000 2.900982 5.467370 4.543461 2.876507 2.168726 1.109050 4.330739 3.363329 2.151348 3.059535 4.907489 3.049725 4.320795 4.307415 4.826483 5.071593 5.835805 6.077487 6.728136 6.835718 3.082269 2.465119 1.776070 0.000000 3.055445 2.538162 2.354690 2.148591 3.532150 4.707747 1.101255 2.600459 4.906398 4.072690 2.177493 6.282905 4.967056 6.888865 6.329073 3.480124 2.612371 4.629054 4.020864 4.849796 3.779786 3.886956 5.626625 4.956929 0.000000 5.758615 6.731543 5.827599 5.023149 4.160106 2.754440 6.462538 4.716046 2.172718 3.438020 7.380315 1.096448 3.916885 2.175414 3.444992 7.427021 8.527607 8.574755 9.544230 9.567500 4.316824 4.847892 2.475717 3.161306 7.041913 0.000000 5.151638 5.088340 2.478360 4.203818 4.922621 4.716656 5.021251 2.656257 3.447532 2.164790 6.507917 3.914818 1.094810 3.443257 2.186196 7.374283 7.277146 8.745254 8.665273 9.323906 5.005159 5.975368 5.547744 5.136424 4.781237 5.011262 0.000000 7.131651 7.673421 6.151311 6.325404 5.923900 4.726382 7.676086 5.408413 3.448101 3.920988 8.888094 2.175086 3.432033 1.095819 2.182577 9.192582 9.971325 10.473832 11.164293 11.395140 5.950863 6.838168 4.782746 5.137899 7.982513 2.501276 4.353974 0.000000 4.534788 3.119114 5.387371 3.303385 2.873763 4.312684 2.813055 4.686342 5.345118 5.486472 2.182321 6.548659 6.775743 7.651305 7.753647 1.094711 3.437565 2.170195 3.918023 3.437923 2.655258 2.348736 4.522289 4.789904 3.856129 6.788402 7.135573 8.591099 0.000000 3.592341 4.320212 4.466577 3.787816 4.917356 6.150751 2.691780 4.668225 6.724683 6.106832 2.178019 8.135886 7.102434 8.898951 8.445132 3.436620 1.096164 3.915409 2.176552 3.439755 5.362680 4.757484 6.999018 6.101726 2.332678 8.758100 6.936152 9.986641 4.344526 0.000000 6.910103 7.028627 4.901706 6.035814 6.227856 5.464028 7.133335 4.667170 3.948059 3.448657 8.558609 3.445094 2.173752 2.184308 1.094894 9.191086 9.479971 10.564388 10.817983 11.313299 6.233586 7.289923 5.950441 5.897458 7.110755 4.348658 2.529412 2.515799 8.750838 9.258483 0.000000 5.945122 5.327414 7.520481 5.407653 5.035785 6.319704 4.748909 6.912659 7.566901 7.799197 3.447199 8.748273 9.139270 9.950803 10.129040 2.172909 3.914735 1.095615 3.437727 2.179636 5.043963 4.155950 6.407740 6.515751 5.600419 8.844194 9.481361 10.864917 2.493374 5.010891 11.151406 0.000000 5.290251 6.104482 6.901807 5.732888 6.442922 7.714988 4.685145 6.915253 8.617635 8.264723 3.450102 10.013430 9.399677 10.959162 10.684891 3.919807 2.174625 3.439238 1.095366 2.180173 6.878511 5.884035 8.364558 7.560420 4.688686 10.455770 9.345058 12.019410 5.013186 2.501572 11.570218 4.346638 0.000000 6.263020 6.503023 8.130057 6.355422 6.492097 7.784753 5.450263 7.806373 8.964241 8.955040 3.941461 10.272055 10.249808 11.407754 11.400412 3.443203 3.441362 2.182092 2.180630 1.095607 6.762525 5.652531 8.124766 7.730833 5.922096 10.493978 10.412499 12.399310 4.341387 4.345749 12.384861 2.513297 2.515020 0.000000 C17H14Br2O 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 0 379.9892999999998 AuxInfo=1/0/N:20,18,19,14,15,12,16,17,13,6,5,9,11,10,7,8,4,2,1,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,20.1/rA:34BrBrO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s4;s6;s8s9;s7;s9;s10;s12;s13s14;s11;s11;s16;s17;s18s19;s5;s5;s6;s6;s7;s12;s13;s14;s16;s17;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737009 0.1643992 0.1384995 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= 10731 NPrTT= 53733 LenC2= 9617 LenP2D= 31439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 230 RedAO= T EigKep= 5.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -756.935119835167 -756.511555104129 0.423564731038 -756.951865362934 -0.440310258805 -757.207263075082 -0.255397712148 -757.211158376818 -0.003895301736 -757.219945041340 -0.008786664523 -757.220363565073 -0.000418523733 -757.220410472022 -0.000046906949 -757.220420427226 -0.000009955204 -757.220422062972 -0.000001635746 -757.220422874122 -0.000000811150 -757.220423211015 -0.000000336893 -757.220423254541 -0.000000043527 -757.220423264463 -0.000000009922 -757.220423264690 -0.000000000227 -757.220423264789 -0.000000000099 -757.220423264754 0.000000000035 -757.220423265 17 7.355608193112e+02 -4.496243840446e+03 1.629981233616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206429. IVT= 180454 IEndB= 180454 NGot= 939524096 MDV= 586480748 LenX= 586480748 LenY= 586427407 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523522 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036244. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.39D+02 8.43D+00. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D+02 1.76D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.75D-01 7.15D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.32D-04 1.03D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.60D-08 1.79D-05. 8 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.85D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.65D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 501 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.777 -31.088 183.646 -4.905 -2.678 187.682 470.277 -79.997 378.101 -26.945 -5.880 422.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3192.700S 2018-04-14T04:51:59.000+02:00 -18.76647 -10.00575 -9.99535 -9.97657 -9.93926 -9.93265 -9.93101 -9.92840 -9.92504 -9.92183 -9.92160 -9.92124 -9.92059 -9.91700 -9.91692 -9.91681 -9.91622 -9.91557 -0.96452 -0.81262 -0.79921 -0.77938 -0.74413 -0.72864 -0.70426 -0.69559 -0.68793 -0.68411 -0.66150 -0.61927 -0.58774 -0.56866 -0.55627 -0.54538 -0.52986 -0.49022 -0.46751 -0.46480 -0.44925 -0.44232 -0.42890 -0.41618 -0.40981 -0.40136 -0.39566 -0.39180 -0.38622 -0.38151 -0.37470 -0.36953 -0.35920 -0.35152 -0.33556 -0.33073 -0.32265 -0.31853 -0.31449 -0.30943 -0.30636 -0.30277 -0.25766 -0.25373 -0.24909 -0.24549 -0.24225 -0.23702 -0.23426 -0.22687 -0.21773 -0.12243 -0.09387 -0.06292 -0.05324 -0.04682 -0.03009 0.00017 0.03132 0.03972 0.04462 0.05261 0.06287 0.06478 0.08282 0.08607 0.09351 0.09812 0.10215 0.10825 0.12059 0.12451 0.12806 0.13220 0.13888 0.14208 0.14905 0.15466 0.15533 0.16238 0.16783 0.17280 0.18306 0.18490 0.19465 0.20229 0.21528 0.21867 0.22482 0.22765 0.25080 0.25832 0.26301 0.26722 0.27575 0.28078 0.29058 0.29788 0.30761 0.31543 0.32303 0.32930 0.33442 0.33889 0.33903 0.34251 0.34664 0.35029 0.35379 0.36062 0.36323 0.36808 0.37248 0.38157 0.38297 0.38775 0.39095 0.39472 0.39665 0.40097 0.40884 0.41483 0.41854 0.42577 0.42773 0.43694 0.44175 0.44748 0.45416 0.45870 0.46428 0.47238 0.47885 0.49184 0.50092 0.51208 0.52266 0.53589 0.53665 0.55293 0.56780 0.57985 0.59128 0.59430 0.60872 0.61133 0.61461 0.63749 0.64573 0.65675 0.66329 0.69478 0.70622 0.70977 0.74733 0.75272 0.78167 0.79514 0.83598 0.85064 0.86046 0.89644 0.90581 0.91295 0.92645 0.94115 0.95327 0.96213 0.97757 0.98397 1.01740 1.02779 1.04515 1.07418 1.09239 1.10468 1.10805 1.13868 1.15592 1.17196 1.18419 1.20824 1.22605 1.26111 1.28683 1.30665 1.32907 1.34879 1.41331 1.45880 1.49972 1.70260 6.70158 7.71415 22.28156 22.35503 22.48153 22.52495 22.54838 22.56059 22.56307 22.59446 22.62440 22.64876 22.66030 22.66497 22.68743 22.68966 22.69356 22.76995 22.77149 41.55558 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 Br Br O 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 0.017420 -0.013015 -0.182035 -0.234613 -0.464529 -0.582806 -0.718458 0.167465 0.409661 0.140050 0.557834 -0.413799 -0.339318 -0.220636 -0.245835 -0.334454 -0.407618 -0.244509 -0.222772 -0.234283 0.247298 0.273624 0.232724 0.260279 0.371502 0.239988 0.281815 0.233899 0.250968 0.241470 0.238912 0.229354 0.231804 0.232615 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 Br Br O C C C C C C C C C C C C C C C C C 0.017420 -0.013015 -0.182035 -0.234613 0.056393 -0.089803 -0.346956 0.167465 0.409661 0.140050 0.557834 -0.173812 -0.057503 0.013263 -0.006923 -0.083486 -0.166148 -0.015154 0.009032 -0.001668 0.00000 -3.57290225e-01 -5.90813726e-01 1.52244438e+00 2.90777218e+02 -3.10877813e+01 1.83645505e+02 -4.90471173e+00 -2.67817049e+00 1.87681932e+02 -6.9589 -5.2057 -0.0007 -0.0003 -0.0001 3.9734 25.5610 30.2836 54.7929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5088 30.2452 54.7702 66.4672 91.2530 104.8985 131.3135 145.8936 152.8803 173.5398 199.8235 227.0871 234.7486 245.1558 306.5680 310.3789 398.4656 404.9952 428.3529 444.7042 462.4483 486.2307 508.6995 540.3037 558.9691 607.2510 619.8115 627.2904 654.8519 689.1378 701.8098 704.2778 746.4346 770.2131 786.8643 802.6484 814.0833 849.1406 872.6752 892.5203 915.8404 926.8607 975.4090 978.6959 990.2899 997.3623 1006.5713 1008.8092 1020.9035 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