Gaussian 09 GINC-KIMIK2020 CBGUSER 000272620 EM64L-G09RevD.01 14-Mar-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 276.0638999999998 0 1 AuxInfo=1/0/N:12,17,15,16,8,13,14,6,7,4,11,10,3,5,9,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3/rA:36BrOCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s9;s1s9;s2;s10;s10;s13;s14;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32180.inp" -scrdir="/scratch/" chk=000272620.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 000272620 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 11 5 12 4 6 9 18 5 19 20 7 21 8 22 23 8 24 25 26 27 10 11 13 14 28 29 30 31 15 32 16 33 17 34 17 35 36 1.902 1.4515 1.4367 1.5386 1.5429 1.5201 1.1217 1.5365 1.1084 1.106 1.537 1.1097 1.5343 1.1069 1.106 1.5323 1.1043 1.1083 1.1073 1.107 1.4828 1.3347 1.4027 1.4026 1.0853 1.0934 1.0937 1.0975 1.3973 1.0886 1.3974 1.0885 1.3988 1.0887 1.3987 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 6 6 9 3 3 3 5 5 19 2 2 2 4 4 7 3 3 3 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 10 9 9 13 1 1 9 2 2 2 29 29 30 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 3 3 3 3 3 3 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 6 9 18 9 18 18 5 19 20 19 20 20 4 7 21 7 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 11 11 13 14 14 9 28 28 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 114.8472 110.8983 110.8725 108.0237 110.4622 107.9896 108.4846 110.4084 111.3431 110.8442 108.9778 109.887 105.2463 102.3575 109.3387 109.4391 112.2884 111.6169 111.391 110.7448 110.1568 109.8178 109.7783 110.1704 106.0684 110.8372 110.343 108.9458 110.4245 110.4977 105.6601 111.46 109.9806 109.6856 109.9778 109.7231 105.8599 114.9935 122.2405 122.7652 120.033 119.8325 120.1316 122.8826 112.1742 124.9426 110.7029 110.7594 102.6167 111.2816 110.5564 110.6181 119.7507 119.9632 120.2823 119.7571 119.9879 120.2519 120.1971 119.8293 119.973 120.1904 119.8263 119.983 119.9725 120.0115 120.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 12 5 5 5 6 6 6 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 6 6 18 18 3 3 3 19 19 19 20 20 20 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 11 11 3 3 10 10 9 9 14 14 9 9 13 13 10 10 32 32 10 10 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 7 21 29 30 31 5 19 20 5 19 20 5 19 20 8 22 23 8 22 23 8 22 23 10 11 10 11 10 11 2 7 21 2 7 21 2 7 21 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 14 13 14 1 28 1 28 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 160.4744 -80.2921 41.9681 64.4168 -59.5147 -177.5976 -56.0308 65.1617 -178.0381 -179.1296 -57.9371 58.8631 62.1263 -176.6812 -59.881 56.9721 -64.6612 178.8714 -179.6926 58.674 -57.7934 -61.2056 177.161 60.6936 -121.5424 58.775 115.1075 -64.5751 -3.077 177.2403 172.422 55.281 -70.6231 49.8337 -67.3073 166.7887 -65.0084 177.8506 51.9466 -167.6003 69.7604 -45.8118 -54.7096 -177.3489 67.079 71.3171 -51.3222 -166.8943 -56.4737 65.7716 -178.1934 65.3819 -172.3727 -56.3377 -178.166 -55.9207 60.1143 54.9962 -67.2507 176.6941 177.5882 55.3413 -60.7139 -65.8784 171.8746 55.8195 -98.8823 80.4969 80.7984 -99.8224 179.6792 -0.6074 0.0213 179.7347 179.1595 -1.5381 -0.2179 179.0846 -179.2819 1.355 0.0967 -179.2664 0.1059 179.8318 -179.1943 0.5316 0.1371 -179.6728 179.4985 -0.3114 0.127 179.8646 -179.5985 0.1391 -0.2492 -179.9868 179.5604 -0.1772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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 36 36 36 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= 9730 NPrTT= 48294 LenC2= 8889 LenP2D= 29115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 8.90D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00457 0.00504 0.00590 0.00612 0.01037 0.01183 0.01624 0.01853 0.01887 0.01944 0.02079 0.02103 0.02108 0.02113 0.02114 0.02116 0.02117 0.02172 0.03009 0.03676 0.03742 0.03751 0.04010 0.04490 0.04724 0.04791 0.04866 0.05365 0.05455 0.05712 0.06147 0.06422 0.07479 0.07765 0.07961 0.08029 0.08174 0.08974 0.09005 0.09903 0.10532 0.12046 0.13728 0.14598 0.15567 0.15968 0.15999 0.16000 0.16003 0.16012 0.16026 0.16090 0.16407 0.16724 0.17946 0.18251 0.21025 0.21936 0.22008 0.22337 0.23520 0.25131 0.25608 0.27012 0.27298 0.27559 0.28586 0.28808 0.28967 0.29430 0.30190 0.31568 0.32530 0.32767 0.32811 0.32887 0.32905 0.32923 0.33022 0.33041 0.33236 0.33750 0.33969 0.34319 0.34429 0.34883 0.34958 0.34965 0.35025 0.35134 0.35392 0.36088 0.38752 0.41642 0.41871 0.42052 0.45450 0.45679 0.45899 0.46408 0.60202 RFO step: Lambda=-7.86063883D-08. 1 2 0.00076841 0.00000028 0.00000023 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.70549 2.78626 2.76242 2.92408 2.94668 2.91172 2.10410 2.90726 2.09429 2.08972 2.91811 2.11242 2.92158 2.09586 2.08886 2.92603 2.09119 2.09448 2.09768 2.09100 2.83070 2.56593 2.68459 2.68538 2.06033 2.09624 2.10097 2.08208 2.66783 2.06909 2.66850 2.07182 2.67234 2.07073 2.67224 2.07073 2.07059 1.98864 1.91957 2.01166 1.87734 1.93379 1.85970 1.85359 1.94338 1.92837 1.93882 1.87558 1.89936 1.87590 1.83954 1.96853 1.90042 1.94314 1.90978 1.90099 1.93830 1.89598 1.91855 1.91624 1.92347 1.86984 1.93006 1.93314 1.88772 1.91848 1.91828 1.87512 1.94841 1.90566 1.91892 1.91164 1.91697 1.86010 2.01899 2.09105 2.17303 2.11385 2.10075 2.06816 2.19650 1.91742 2.16815 1.96161 1.94427 1.84903 1.89833 1.90240 1.90689 2.10706 2.08279 2.09334 2.10851 2.08938 2.08494 2.09955 2.08842 2.09522 2.09763 2.08988 2.09567 2.08541 2.09899 2.09878 2.93205 -1.22762 0.88466 1.20305 -0.93244 -3.00425 -0.98971 1.09315 -3.10972 3.09244 -1.10789 0.97243 1.02899 3.11185 -1.09102 0.97454 -1.13459 3.10777 -3.06423 1.10982 -0.93100 -1.05527 3.11878 1.07796 -2.96431 0.19355 1.12514 -2.00019 -0.88764 2.27022 3.13881 0.99892 -1.10333 1.02479 -1.11509 3.06584 -1.00154 -3.14143 1.03950 -3.03641 1.11550 -0.93507 -0.97261 -3.10389 1.12873 1.13482 -0.99646 -3.04703 -0.97230 1.14394 -3.10436 1.12485 -3.04210 -1.00721 -3.10267 -0.98643 1.04846 0.96342 -1.14934 3.09660 3.10327 0.99052 -1.04673 -1.11955 3.05087 1.01363 -2.13937 0.97039 0.98509 -2.18833 -3.09926 -0.01336 0.06012 -3.13716 3.11524 -0.02252 0.00490 -3.13287 -3.12250 0.04791 -0.01192 -3.12469 0.00238 -3.13922 3.14012 -0.00148 0.01169 -3.12520 3.12453 -0.01236 -0.00278 3.13742 3.13882 -0.00417 -0.00420 3.13880 3.13268 -0.00752 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00004 0.00000 0.00001 -0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00019 -0.00003 0.00007 -0.00004 -0.00005 0.00000 0.00005 0.00003 0.00000 0.00000 -0.00005 0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00006 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00006 0.00002 -0.00005 0.00001 -0.00001 0.00007 -0.00004 -0.00014 0.00011 0.00003 0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00003 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-0.00007 0.00018 -0.00010 -0.00004 0.00011 -0.00005 0.00014 -0.00008 -0.00007 -0.00002 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00007 0.00004 -0.00002 0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00011 -0.00015 -0.00002 -0.00013 0.00015 0.00003 0.00012 -0.00006 -0.00003 -0.00002 -0.00005 -0.00002 0.00007 0.00009 0.00000 -0.00002 -0.00011 -0.00002 0.00003 -0.00003 0.00006 -0.00006 0.00001 -0.00002 0.00004 0.00018 -0.00016 0.00000 -0.00003 -0.00001 0.00013 -0.00002 -0.00008 -0.00003 0.00002 -0.00010 0.00000 0.00010 0.00013 -0.00017 0.00003 -0.00009 -0.00011 0.00020 0.00004 0.00001 -0.00013 0.00007 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00026 0.00029 0.00026 -0.00091 -0.00103 -0.00097 0.00005 0.00011 0.00009 -0.00003 0.00004 0.00001 -0.00017 -0.00011 -0.00014 -0.00004 -0.00012 -0.00014 0.00011 0.00002 0.00001 0.00020 0.00012 0.00010 0.00010 0.00028 0.00000 0.00018 0.00008 0.00026 0.00003 -0.00004 0.00012 -0.00011 -0.00018 -0.00003 -0.00003 -0.00010 0.00005 -0.00004 0.00015 0.00006 -0.00002 0.00017 0.00007 -0.00012 0.00007 -0.00003 -0.00004 -0.00006 0.00002 0.00003 0.00001 0.00009 0.00005 0.00003 0.00011 0.00006 -0.00004 0.00001 -0.00002 -0.00012 -0.00007 -0.00015 -0.00025 -0.00020 0.00035 0.00000 0.00016 -0.00019 -0.00028 -0.00025 -0.00009 -0.00005 -0.00026 -0.00009 0.00008 0.00026 0.00020 0.00020 -0.00014 -0.00014 -0.00001 -0.00004 -0.00018 -0.00021 0.00012 -0.00001 0.00012 -0.00001 -0.00001 0.00004 0.00002 0.00008 -0.00004 -0.00010 0.00008 0.00003 0.00025 -0.00007 -0.00001 0.00008 -0.00008 0.00012 -0.00006 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00012 0.00002 -0.00004 0.00001 0.00000 0.00012 0.00000 0.00002 0.00004 -0.00005 -0.00004 -0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00019 -0.00001 0.00018 -0.00019 -0.00007 -0.00013 0.00019 0.00007 0.00012 -0.00006 -0.00008 0.00001 -0.00006 -0.00001 0.00003 0.00007 -0.00002 0.00003 -0.00010 -0.00001 0.00008 -0.00003 0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00021 -0.00014 0.00001 -0.00008 0.00001 0.00008 -0.00001 -0.00010 0.00003 -0.00002 -0.00024 0.00010 0.00014 0.00015 -0.00016 0.00000 -0.00005 -0.00013 0.00017 0.00001 -0.00001 -0.00005 0.00008 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00002 0.00005 -0.00006 -0.00003 0.00006 -0.00003 0.00002 -0.00004 0.00002 0.00007 0.00005 0.00000 -0.00110 -0.00119 -0.00115 0.00002 0.00004 0.00000 -0.00003 0.00000 -0.00004 -0.00025 -0.00022 -0.00026 -0.00003 -0.00013 -0.00014 0.00015 0.00005 0.00004 0.00027 0.00017 0.00016 0.00021 0.00032 0.00013 0.00024 0.00021 0.00032 0.00000 -0.00001 0.00010 -0.00013 -0.00015 -0.00003 -0.00002 -0.00004 0.00007 0.00003 0.00020 0.00016 0.00002 0.00019 0.00015 -0.00002 0.00015 0.00011 -0.00003 -0.00009 -0.00008 0.00008 0.00003 0.00004 0.00006 0.00000 0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00008 -0.00002 -0.00021 -0.00026 -0.00020 0.00094 0.00081 0.00083 0.00069 0.00000 -0.00024 0.00013 -0.00012 -0.00013 0.00005 0.00001 0.00019 0.00006 0.00018 -0.00007 0.00005 0.00004 0.00002 -0.00014 -0.00016 0.00008 0.00003 -0.00003 -0.00008 -0.00003 0.00004 -0.00001 0.00006 -0.00003 -0.00010 0.00002 -0.00005 3.70574 2.78619 2.76241 2.92416 2.94660 2.91184 2.10404 2.90723 2.09425 2.08973 2.91810 2.11241 2.92161 2.09583 2.08887 2.92615 2.09121 2.09444 2.09769 2.09100 2.83083 2.56593 2.68460 2.68541 2.06028 2.09621 2.10091 2.08208 2.66783 2.06906 2.66850 2.07179 2.67232 2.07072 2.67223 2.07072 2.07060 1.98883 1.91956 2.01184 1.87715 1.93372 1.85957 1.85378 1.94345 1.92849 1.93876 1.87551 1.89936 1.87584 1.83953 1.96856 1.90049 1.94312 1.90982 1.90089 1.93829 1.89606 1.91852 1.91628 1.92341 1.86983 1.93003 1.93317 1.88793 1.91834 1.91829 1.87504 1.94843 1.90574 1.91891 1.91155 1.91700 1.86008 2.01874 2.09115 2.17316 2.11400 2.10059 2.06817 2.19645 1.91729 2.16833 1.96163 1.94425 1.84898 1.89841 1.90237 1.90688 2.10703 2.08279 2.09336 2.10852 2.08940 2.08491 2.09957 2.08847 2.09515 2.09760 2.08994 2.09564 2.08543 2.09895 2.09880 2.93212 -1.22757 0.88466 1.20196 -0.93363 -3.00540 -0.98970 1.09319 -3.10972 3.09241 -1.10789 0.97239 1.02874 3.11163 -1.09129 0.97451 -1.13472 3.10763 -3.06408 1.10988 -0.93096 -1.05500 3.11896 1.07812 -2.96410 0.19387 1.12527 -1.99995 -0.88742 2.27054 3.13881 0.99891 -1.10323 1.02466 -1.11524 3.06580 -1.00156 -3.14147 1.03957 -3.03638 1.11570 -0.93491 -0.97259 -3.10370 1.12887 1.13480 -0.99631 -3.04692 -0.97233 1.14385 -3.10443 1.12493 -3.04207 -1.00717 -3.10261 -0.98643 1.04848 0.96345 -1.14935 3.09665 3.10324 0.99043 -1.04675 -1.11977 3.05061 1.01343 -2.13843 0.97120 0.98592 -2.18764 -3.09926 -0.01360 0.06025 -3.13728 3.11511 -0.02247 0.00491 -3.13268 -3.12244 0.04809 -0.01199 -3.12464 0.00242 -3.13920 3.13998 -0.00164 0.01177 -3.12517 3.12450 -0.01244 -0.00281 3.13745 3.13881 -0.00411 -0.00423 3.13870 3.13269 -0.00757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.003615 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148345e-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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 11 5 12 4 6 9 18 5 19 20 7 21 8 22 23 8 24 25 26 27 10 11 13 14 28 29 30 31 15 32 16 33 17 34 17 35 36 1.9609 1.4744 1.4618 1.5474 1.5593 1.5408 1.1134 1.5385 1.1083 1.1058 1.5442 1.1178 1.546 1.1091 1.1054 1.5484 1.1066 1.1083 1.11 1.1065 1.4979 1.3578 1.4206 1.421 1.0903 1.1093 1.1118 1.1018 1.4118 1.0949 1.4121 1.0964 1.4141 1.0958 1.4141 1.0958 1.0957 -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 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 5 4 4 4 6 6 9 3 3 3 5 5 19 2 2 2 4 4 7 3 3 3 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 10 9 9 13 1 1 9 2 2 2 29 29 30 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 3 3 3 3 3 3 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 6 9 18 9 18 18 5 19 20 19 20 20 4 7 21 7 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 11 11 13 14 14 9 28 28 29 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 113.9405 109.9834 115.2594 107.5637 110.7977 106.5528 106.2026 111.3474 110.4875 111.0863 107.4629 108.8251 107.4809 105.3978 112.7882 108.8862 111.334 109.4226 108.9185 111.0566 108.6317 109.9246 109.7922 110.2069 107.1341 110.5842 110.7605 108.1582 109.9207 109.9094 107.4367 111.6359 109.1862 109.946 109.5291 109.8341 106.5758 115.6793 119.8082 124.5052 121.1146 120.3639 118.4971 125.8503 109.8603 124.2261 112.3921 111.3983 105.9417 108.7663 108.9995 109.2567 120.7254 119.3349 119.9393 120.8085 119.7127 119.4585 120.2952 119.6576 120.0472 120.1852 119.7414 120.0729 119.485 120.2635 120.2514 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 12 5 5 5 6 6 6 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 6 6 18 18 3 3 3 19 19 19 20 20 20 2 2 2 4 4 4 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 11 11 3 3 10 10 9 9 14 14 9 9 13 13 10 10 32 32 10 10 33 33 13 13 34 34 14 14 35 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 7 21 29 30 31 5 19 20 5 19 20 5 19 20 8 22 23 8 22 23 8 22 23 10 11 10 11 10 11 2 7 21 2 7 21 2 7 21 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 14 13 14 1 28 1 28 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 167.9942 -70.3375 50.6873 68.9299 -53.4246 -172.1308 -56.7063 62.633 -178.174 177.1836 -63.4772 55.7159 58.9566 178.2958 -62.5111 55.837 -65.0075 178.062 -175.5673 63.5883 -53.3423 -60.4624 178.6932 61.7626 -169.8424 11.0895 64.4656 -114.6025 -50.8579 130.074 179.8405 57.234 -63.2163 58.7164 -63.8901 175.6596 -57.384 -179.9905 59.5591 -173.9733 63.9136 -53.5757 -55.7264 -177.8396 64.6712 65.0203 -57.0928 -174.5821 -55.7087 65.5427 -177.8666 64.4492 -174.2994 -57.7087 -177.7697 -56.5183 60.0725 55.2 -65.8521 177.4221 177.8045 56.7524 -59.9733 -64.1457 174.8022 58.0765 -122.577 55.5993 56.4418 -125.382 -177.5744 -0.7653 3.4447 -179.7462 178.4901 -1.2905 0.2806 -179.5 -178.9062 2.7452 -0.6828 -179.0314 0.1363 -179.8641 179.9155 -0.0849 0.6697 -179.0607 179.0224 -0.708 -0.1591 179.7608 179.8413 -0.2388 -0.2404 179.8397 179.4891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.0638999999998 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6.548382 6.542463 7.133404 3.092941 0.000000 4.635006 2.596463 2.201909 1.105832 2.165099 3.517887 3.494672 3.980406 2.856683 4.210536 2.870588 3.905990 5.396594 4.667970 6.652906 6.077648 6.947287 2.526702 1.785318 0.000000 6.790894 2.119077 2.817282 2.181783 1.117844 3.384117 2.180240 2.816422 4.240681 5.209098 4.883740 2.648646 6.444204 5.253963 7.490872 6.498669 7.521152 2.556851 3.079215 2.495626 0.000000 5.121378 4.488893 2.183246 2.809513 3.387084 1.109080 2.842080 2.186664 2.808530 3.530536 3.469884 5.612782 3.934362 4.463440 5.079858 5.504737 5.770279 3.076230 2.624468 3.823704 4.066613 0.000000 5.443609 5.366770 2.197292 3.505801 3.979564 1.105375 3.517841 2.189214 2.744666 2.742800 3.921684 6.346675 3.238295 3.249278 4.057814 4.073069 4.424671 2.499319 3.828417 4.366476 4.204315 1.781646 0.000000 8.122857 2.822978 4.000408 3.509794 2.195578 3.516135 1.106612 2.188542 5.500028 6.396989 6.172157 2.854000 7.308380 6.679448 8.325229 7.784290 8.544926 4.137371 3.798039 4.337975 2.506963 3.850000 4.354103 0.000000 6.962413 2.704045 3.406663 2.805439 2.163270 2.841545 1.108349 2.189694 4.669357 5.740430 5.092501 3.424986 6.467353 6.389005 7.632560 7.571082 8.131214 4.014753 2.588919 3.796017 3.084865 2.674602 3.851063 1.785519 0.000000 7.163512 4.218829 2.838964 3.395638 2.830225 2.179545 2.186053 1.110043 4.219636 4.608411 5.325242 4.698475 5.524000 4.601367 6.295146 5.509675 6.295273 2.579595 4.053007 4.230781 2.647348 3.097254 2.496297 2.501470 3.102852 0.000000 7.457663 4.685492 3.520452 3.972264 3.502047 2.186720 2.187351 1.106509 4.731096 5.171575 5.679299 5.216106 5.728313 5.545181 6.540279 6.387381 6.845013 3.775231 4.174366 5.023883 3.825816 2.509340 2.528993 2.525081 2.513567 1.776899 0.000000 2.546821 4.480013 2.771476 2.537055 4.045582 3.832659 4.841096 4.962394 2.167433 3.537273 1.090280 5.931982 4.237251 4.576492 5.616450 5.876269 6.317938 3.598995 2.215201 2.400728 4.652996 3.627937 4.454125 5.895655 4.717840 5.504431 5.788374 0.000000 8.987025 2.145425 5.348793 4.240364 2.835111 5.379628 2.887579 4.345817 6.756819 7.915901 7.089637 1.109285 8.958364 8.211273 10.106318 9.454366 10.336650 5.487643 4.411393 4.643467 3.117951 5.586808 6.361586 2.330523 3.110309 4.583322 4.820372 6.505578 0.000000 8.692426 2.135152 5.102153 4.024996 2.702769 5.553712 3.469767 4.678514 6.462142 7.560131 6.839366 1.111785 8.785189 7.614844 9.878924 8.857330 9.917770 4.943517 4.561782 4.073188 2.403870 6.022313 6.461270 3.125821 4.073586 4.581472 5.431986 6.326486 1.805574 0.000000 8.846815 2.058050 5.816438 4.432070 3.368860 6.270410 4.093070 5.560255 7.029081 8.327911 7.093102 1.101792 9.454717 8.638657 10.683233 9.970779 10.922230 5.961205 4.568832 4.423336 3.612500 6.446028 7.308228 3.879848 4.235782 5.781069 6.234594 6.344444 1.800072 1.804991 0.000000 3.144029 7.422356 3.936266 5.097567 6.347325 3.947084 6.369142 5.472365 2.750831 2.177403 3.048158 8.746066 1.094915 3.434852 2.175958 3.917251 3.441723 4.523007 5.017146 5.513890 6.749549 3.743708 3.521534 7.410489 6.332978 5.904267 5.830369 3.979185 9.000619 8.999704 9.477179 0.000000 4.859299 6.191221 2.970028 4.178348 4.955748 3.849780 5.533007 4.695379 2.743350 2.183067 3.830845 7.155133 3.438647 1.096361 3.916366 2.172285 3.438980 2.247536 5.010643 4.174907 4.577956 4.700431 3.561997 6.288968 6.210188 4.297298 5.531346 4.601408 7.646975 6.860867 7.985937 4.345023 0.000000 5.041751 9.512848 5.773777 7.174533 8.272204 5.626584 8.184895 6.981703 4.713824 3.450378 5.282912 10.731900 2.173641 3.915906 1.095782 3.437932 2.179984 5.991776 7.301295 7.565019 8.450999 5.684099 4.796142 9.115940 8.319932 7.143602 7.187283 6.316794 10.945624 10.825400 11.561435 2.500418 5.012142 0.000000 6.254142 8.582580 5.160416 6.549492 7.255624 5.556768 7.549550 6.388825 4.706505 3.452295 5.766783 9.476007 3.918078 2.174865 3.438102 1.095783 2.180212 4.523629 7.293156 6.648051 6.838530 6.353315 4.824967 8.227269 8.223993 5.883261 6.945547 6.722467 9.858768 9.120654 10.369704 5.012992 2.494921 4.346924 0.000000 6.337775 10.001763 6.249248 7.754012 8.649806 6.280816 8.684009 7.371393 5.444348 3.946664 6.328070 11.049897 3.444295 3.443542 2.182245 2.182067 1.095711 6.003021 8.217768 8.020453 8.498231 6.755760 5.343233 9.471127 9.121848 7.144745 7.676862 7.400505 11.321557 10.887784 11.951191 4.347177 4.343610 2.515031 2.515210 0.000000 0.4648772 0.1964865 0.1503029 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= 206 206 206 206 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9730 NPrTT= 48294 LenC2= 8855 LenP2D= 28961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 1.04D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 205 205 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -670.343572886171 -670.436327780946 -0.092754894775 -670.640177949448 -0.203850168502 -670.640416795304 -0.000238845856 -670.653292847796 -0.012876052492 -670.654321948068 -0.001029100272 -670.654356178340 -0.000034230271 -670.654362752159 -0.000006573820 -670.654362834913 -0.000000082754 -670.654362895647 -0.000000060734 -670.654362899670 -0.000000004023 -670.654362900107 -0.000000000436 -670.654362900123 -0.000000000016 -670.654362900115 0.000000000008 -670.654362900 14 6.589826162866e+02 -3.851403311957e+03 1.373118876215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585053. IVT= 152173 IEndB= 152173 NGot= 939524096 MDV= 698569439 LenX= 698569439 LenY= 698525317 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.99040274e-01 7.92530637e-01 9.80792279e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015445721 -0.010617390 -0.010500175 -0.003066810 -0.002336835 -0.013129640 -0.000046022 0.000956974 -0.000120242 0.000338288 0.004067938 0.003675558 0.000845048 -0.011683345 -0.010440731 -0.000010020 -0.000804077 0.005549997 0.001947606 0.001392634 0.003372507 0.002365959 -0.004291727 0.010369659 -0.003892335 0.017279024 0.008939158 0.004699596 -0.007208392 -0.002651906 0.010277233 -0.009258233 -0.002449469 0.002431908 -0.007008429 -0.010344902 -0.000260781 -0.003759186 0.004109097 0.003120466 0.003641969 -0.003359624 -0.006401230 -0.002543060 0.007788949 -0.001445899 0.008725783 -0.005552663 -0.008814618 0.005558352 0.001982982 0.000476606 -0.007327572 -0.003250424 0.001700516 0.000102725 0.003685558 0.000652758 0.001716890 0.001266105 -0.003381066 0.001643939 0.003460675 0.000572314 0.000044587 -0.001945035 -0.000992112 0.000451628 0.000612327 0.001014231 0.001928039 0.001749196 -0.003047079 0.000487455 -0.002383072 -0.001255026 0.001647517 -0.000160274 0.000222878 -0.000090434 0.000692278 0.004227120 -0.002649163 -0.000762923 0.009296216 0.001505968 0.007066268 0.000680825 0.011184423 0.002756919 0.007520832 0.004943853 0.000076156 0.001198010 -0.004057985 0.002065062 0.003244713 0.000792407 -0.003675052 -0.003307979 -0.001211704 0.003479082 -0.001104110 0.003944299 -0.002772340 -0.004362315 0.002831130 0.000800942 0.017279024 0.005255276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.667939647118 -670.668048437401 -0.000108790283 -670.668048116707 0.000000320694 -670.668048773104 -0.000000656397 -670.668048859973 -0.000000086869 -670.668048877768 -0.000000017795 -670.668048878439 -0.000000000670 -670.668048878528 -0.000000000089 -670.668048878535 -0.000000000007 -670.668048879 9 6.582522822349e+02 -3.826166013153e+03 1.360852462425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585053. IVT= 152173 IEndB= 152173 NGot= 939524096 MDV= 698569439 LenX= 698569439 LenY= 698525317 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= 21945 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 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 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-0.34891 0.34412 -0.08217 0.15123 -1.36590 2.73631 2.43731 -0.19500 -0.53660 -0.10395 0.10897 -0.30600 0.22642 0.10945 0.06167 -0.29196 0.19011 0.25836 0.15043 0.26155 0.08625 -0.16312 -1.06621 -0.16424 0.52956 -0.13489 -0.30527 -0.35018 -0.22877 0.05157 0.07813 -0.01245 0.49843 0.46551 0.05232 -1.99511 -1.50308 -0.00093 0.30988 0.84575 -0.62923 0.38329 -1.08776 1.99370 -0.27628 2.28668 -0.58222 0.09142 -0.49240 -0.66658 -2.03946 0.74446 -0.02524 -0.07500 -0.08546 -0.08127 -0.05216 0.01756 -0.00974 0.03194 -0.08681 0.00202 0.03983 0.03158 0.00285 -0.00766 -0.06629 -0.02180 -0.03061 0.00304 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 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 35 H 1S 2S 36 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 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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 1.21334 0.77871 1.11566 1.27753 1.26662 0.32083 0.48608 0.47420 0.02059 0.02149 0.02156 1.13240 0.85936 0.94387 0.92234 0.96187 1.21383 1.23218 0.16942 0.40641 0.43719 1.17433 0.81399 0.72040 0.63278 0.85114 0.90082 0.86470 0.00581 0.15889 0.02523 1.17426 0.81411 0.72105 0.65620 0.85644 0.90825 0.90831 0.09292 0.18616 0.19599 1.17448 0.81399 0.74097 0.55488 0.77806 0.90838 0.84301 -0.01463 0.15129 0.04543 1.17430 0.81417 0.72219 0.64752 0.89664 0.90526 0.85199 0.13822 0.19519 0.09668 1.17429 0.81422 0.72420 0.62164 0.88559 0.91661 0.86257 0.14051 0.20688 0.08638 1.17430 0.81424 0.72186 0.63544 0.85104 0.90188 0.90208 0.05719 0.17929 0.17194 1.17442 0.81386 0.75449 0.39758 0.89457 0.83792 0.84065 -0.16333 -0.03905 -0.01500 1.17436 0.81385 0.75097 0.47814 0.87407 0.91657 0.80608 -0.07543 -0.18325 0.15756 1.17451 0.81395 0.73330 0.87477 0.81402 0.86221 0.86616 0.19262 0.20761 0.21325 1.17436 0.81433 0.74752 0.66736 0.78309 0.88932 0.95869 0.10379 0.16565 0.21044 1.17440 0.81397 0.75401 0.55480 0.87380 0.94032 0.79119 0.08314 0.22090 0.17809 1.17439 0.81400 0.75171 0.55506 0.89364 0.91499 0.80225 0.15213 0.11404 0.23010 1.17442 0.81414 0.75565 0.52196 0.88640 0.92006 0.79773 0.12004 0.01433 0.21805 1.17441 0.81413 0.75463 0.52454 0.87688 0.93598 0.79168 0.03435 0.14875 0.17977 1.17442 0.81416 0.75553 0.53637 0.89325 0.91246 0.79520 0.15663 -0.00244 0.20431 0.51379 0.27923 0.51063 0.28048 0.51198 0.25654 0.51558 0.31067 0.51228 0.27831 0.51446 0.25524 0.51590 0.28097 0.51057 0.27943 0.51317 0.29075 0.51395 0.27751 0.51283 0.19692 0.51418 0.28028 0.51240 0.29211 0.51382 0.25150 0.51528 0.22579 0.51675 0.25289 0.51586 0.25607 0.51608 0.25749 0.51579 0.25448 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 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.003416 -0.278857 -0.148087 -0.513696 0.004148 -0.442159 -0.432865 -0.409251 0.503887 0.287073 -0.752396 -0.514544 -0.384618 -0.402298 -0.222784 -0.235132 -0.239889 0.206981 0.208892 0.231480 0.173749 0.209410 0.230300 0.203131 0.209994 0.196085 0.208543 0.290252 0.205541 0.195496 0.234675 0.258930 0.230360 0.228075 0.226430 0.229730 0.00000 5.86884038e-01 9.89748548e-01 1.09470916e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4917 2.5157 2.7825 4.0368 -102.6783 -108.6576 -117.5668 2.2833 -3.1526 -4.4851 6.9560 0.9766 -7.9326 2.2833 -3.1526 -4.4851 39.9691 92.8071 75.5085 -0.0791 59.6174 59.7808 11.7971 27.9997 27.6487 -0.2973 -5332.0992 -1132.4635 -1413.1133 -56.1227 -124.7720 -209.6670 -355.9637 25.6422 -354.8705 -1119.3198 -1214.8455 -432.3066 -131.3785 -14.2538 -53.9143 0 -670.6680489 8.226E-9 1.9E-5 5.1715831,0.7260811,-5.8976642,1.6975526,-2.3438703,-3.3345903 C01 [X(C15H19Br1O1)] 0.586884 0.9897485 1.0947092 @ -0.000032260 -0.000028640 -0.000024840 -0.000028702 0.000042735 0.000008045 -0.000032343 0.000035357 0.000017447 0.000028126 0.000008920 0.000029873 0.000017400 -0.000033995 -0.000031309 0.000005228 -0.000017646 -0.000027189 0.000014227 -0.000021427 -0.000053551 -0.000028644 0.000012727 0.000014805 -0.000035660 -0.000029327 -0.000033978 -0.000015341 -0.000021761 0.000033659 0.000076530 -0.000000537 0.000033977 0.000014427 0.000005229 -0.000001576 -0.000015557 -0.000009156 0.000009155 0.000018896 0.000015248 0.000001199 0.000008996 0.000004516 0.000009738 0.000001280 0.000012382 -0.000004297 0.000003684 -0.000001183 0.000001847 0.000035536 -0.000017625 0.000006800 0.000008090 0.000012127 -0.000006576 -0.000004640 -0.000003476 -0.000005017 -0.000001251 -0.000001753 0.000003051 -0.000001616 0.000011746 0.000006354 0.000001123 0.000006862 0.000001952 0.000002064 0.000006417 0.000005854 0.000008867 0.000016509 0.000013477 0.000013666 0.000009104 -0.000003448 0.000001547 0.000007569 -0.000002086 -0.000037899 -0.000008484 -0.000004537 -0.000005845 0.000001580 -0.000021444 -0.000001082 -0.000021643 -0.000020312 -0.000000034 -0.000007063 -0.000004448 0.000002174 0.000016787 0.000019640 -0.000015473 -0.000005411 0.000003507 -0.000002287 0.000008726 0.000010614 -0.000004702 -0.000004402 0.000003681 0.000001472 -0.000001012 0.000009932 276.0638999999998 AuxInfo=1/0/N:12,17,15,16,8,13,14,6,7,4,11,10,3,5,9,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3/rA:36BrOCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s9;s1s9;s2;s10;s10;s13;s14;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000272620 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0638999999998 0 1 AuxInfo=1/0/N:12,17,15,16,8,13,14,6,7,4,11,10,3,5,9,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3/rA:36BrOCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s9;s1s9;s2;s10;s10;s13;s14;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-453.inp" -scrdir="/scratch/" chk=000272620-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 000272620 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000074 0.093046 0.020157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.336258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.3931817864 209 479 209 62 62 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 36 36 36 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 0 276.0638999999998 AuxInfo=1/0/N:12,17,15,16,8,13,14,6,7,4,11,10,3,5,9,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3/rA:36BrOCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s9;s1s9;s2;s10;s10;s13;s14;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975829 0.000000 4.389400 3.796197 0.000000 4.829047 2.396946 1.547356 0.000000 6.364352 1.474422 2.548392 1.538458 0.000000 5.307496 4.310733 1.559317 2.544589 2.977663 0.000000 7.036355 2.514398 2.999408 2.545577 1.544197 2.559883 0.000000 6.739500 3.865461 2.560081 2.971291 2.542310 1.546035 1.548388 0.000000 2.967725 5.004859 1.540818 2.608291 3.953261 2.551821 4.456103 3.922521 0.000000 3.374582 6.315513 2.572602 3.952683 5.111638 3.127009 5.422993 4.513626 1.497945 0.000000 1.960862 5.138753 2.509552 2.895225 4.421562 3.551474 5.093892 4.880186 1.357831 2.528229 0.000000 8.409195 1.461811 4.990567 3.740685 2.461711 5.342146 3.104489 4.529678 6.317148 7.535197 6.558733 0.000000 3.460955 7.406342 3.692534 5.038499 6.220491 3.824859 6.313644 5.294273 2.541911 1.420622 3.199087 8.666316 0.000000 4.442783 6.732702 3.134481 4.530797 5.454568 3.756172 5.842265 4.843419 2.532825 1.421039 3.641038 7.794500 2.442105 0.000000 4.555941 8.650399 4.868405 6.306313 7.387145 4.868366 7.400677 6.215345 3.838231 2.461828 4.554920 9.845082 1.411752 2.820147 0.000000 5.337195 8.083774 4.463104 5.910829 6.758211 4.819967 7.007824 5.842167 3.833349 2.463514 4.874946 9.090151 2.822340 1.412107 2.442936 0.000000 5.391184 8.955571 5.188343 6.681380 7.626712 5.298762 7.713664 6.462814 4.348649 2.850955 5.251839 10.041275 2.450927 2.449837 1.414141 1.414086 0.000000 4.989124 4.081448 1.113444 2.161918 2.753436 2.158823 3.324265 2.759918 2.138062 2.719646 3.245987 5.077502 4.020845 2.729772 4.987545 4.023188 4.995482 0.000000 4.664405 2.587773 2.196120 1.108252 2.149041 2.813944 2.786884 3.356681 2.906865 4.340661 2.827868 4.017707 5.196071 5.185822 6.548382 6.542463 7.133405 3.092941 0.000000 4.635006 2.596463 2.201908 1.105832 2.165099 3.517887 3.494672 3.980407 2.856683 4.210536 2.870589 3.905990 5.396594 4.667969 6.652906 6.077648 6.947287 2.526702 1.785318 0.000000 6.790894 2.119077 2.817282 2.181783 1.117844 3.384117 2.180240 2.816422 4.240681 5.209098 4.883740 2.648646 6.444204 5.253963 7.490872 6.498669 7.521151 2.556851 3.079215 2.495626 0.000000 5.121378 4.488893 2.183246 2.809513 3.387084 1.109079 2.842079 2.186663 2.808531 3.530536 3.469884 5.612782 3.934362 4.463441 5.079859 5.504737 5.770280 3.076230 2.624468 3.823704 4.066612 0.000000 5.443609 5.366770 2.197293 3.505801 3.979564 1.105375 3.517841 2.189214 2.744667 2.742801 3.921684 6.346675 3.238295 3.249278 4.057814 4.073069 4.424672 2.499319 3.828417 4.366476 4.204315 1.781646 0.000000 8.122857 2.822978 4.000408 3.509794 2.195578 3.516135 1.106612 2.188542 5.500029 6.396989 6.172157 2.854000 7.308380 6.679448 8.325229 7.784290 8.544926 4.137371 3.798039 4.337975 2.506963 3.849999 4.354103 0.000000 6.962413 2.704046 3.406664 2.805439 2.163270 2.841545 1.108349 2.189695 4.669358 5.740431 5.092501 3.424987 6.467354 6.389006 7.632560 7.571081 8.131214 4.014754 2.588919 3.796017 3.084865 2.674602 3.851063 1.785519 0.000000 7.163511 4.218829 2.838964 3.395639 2.830225 2.179545 2.186053 1.110043 4.219636 4.608411 5.325242 4.698476 5.523999 4.601367 6.295146 5.509674 6.295272 2.579595 4.053008 4.230781 2.647348 3.097254 2.496296 2.501471 3.102852 0.000000 7.457663 4.685492 3.520452 3.972264 3.502047 2.186720 2.187352 1.106509 4.731097 5.171575 5.679300 5.216107 5.728314 5.545181 6.540278 6.387381 6.845013 3.775231 4.174366 5.023883 3.825816 2.509340 2.528993 2.525081 2.513567 1.776898 0.000000 2.546821 4.480013 2.771475 2.537055 4.045582 3.832660 4.841096 4.962395 2.167433 3.537273 1.090281 5.931983 4.237252 4.576492 5.616450 5.876269 6.317938 3.598996 2.215201 2.400728 4.652996 3.627937 4.454125 5.895655 4.717841 5.504431 5.788374 0.000000 8.987024 2.145425 5.348793 4.240364 2.835111 5.379627 2.887579 4.345817 6.756819 7.915901 7.089637 1.109285 8.958364 8.211273 10.106318 9.454365 10.336650 5.487642 4.411392 4.643467 3.117951 5.586807 6.361585 2.330522 3.110309 4.583322 4.820372 6.505578 0.000000 8.692426 2.135152 5.102154 4.024996 2.702769 5.553712 3.469767 4.678515 6.462143 7.560132 6.839367 1.111785 8.785190 7.614844 9.878925 8.857330 9.917770 4.943517 4.561782 4.073189 2.403871 6.022313 6.461270 3.125821 4.073586 4.581472 5.431987 6.326486 1.805574 0.000000 8.846814 2.058051 5.816437 4.432070 3.368860 6.270410 4.093070 5.560256 7.029081 8.327911 7.093102 1.101792 9.454717 8.638657 10.683233 9.970779 10.922230 5.961205 4.568832 4.423337 3.612500 6.446028 7.308228 3.879848 4.235782 5.781070 6.234595 6.344443 1.800072 1.804991 0.000000 3.144029 7.422357 3.936266 5.097567 6.347326 3.947084 6.369142 5.472365 2.750831 2.177404 3.048159 8.746066 1.094915 3.434853 2.175958 3.917252 3.441724 4.523008 5.017147 5.513890 6.749549 3.743709 3.521534 7.410490 6.332978 5.904267 5.830369 3.979185 9.000619 8.999705 9.477180 0.000000 4.859298 6.191220 2.970029 4.178348 4.955749 3.849780 5.533007 4.695379 2.743350 2.183066 3.830845 7.155133 3.438647 1.096361 3.916366 2.172285 3.438980 2.247536 5.010643 4.174906 4.577955 4.700431 3.561997 6.288968 6.210188 4.297298 5.531346 4.601408 7.646974 6.860868 7.985937 4.345024 0.000000 5.041751 9.512847 5.773778 7.174533 8.272204 5.626584 8.184895 6.981703 4.713823 3.450378 5.282912 10.731900 2.173641 3.915907 1.095782 3.437932 2.179985 5.991776 7.301295 7.565018 8.450999 5.684099 4.796142 9.115940 8.319932 7.143602 7.187283 6.316794 10.945623 10.825400 11.561435 2.500417 5.012142 0.000000 6.254142 8.582580 5.160416 6.549492 7.255624 5.556769 7.549550 6.388825 4.706505 3.452294 5.766783 9.476007 3.918077 2.174864 3.438102 1.095783 2.180212 4.523629 7.293156 6.648050 6.838530 6.353315 4.824967 8.227269 8.223993 5.883261 6.945547 6.722467 9.858768 9.120654 10.369704 5.012993 2.494921 4.346924 0.000000 6.337775 10.001763 6.249248 7.754012 8.649806 6.280816 8.684009 7.371393 5.444348 3.946663 6.328070 11.049897 3.444294 3.443543 2.182245 2.182067 1.095711 6.003021 8.217769 8.020453 8.498231 6.755760 5.343233 9.471128 9.121849 7.144744 7.676862 7.400506 11.321557 10.887784 11.951192 4.347177 4.343611 2.515031 2.515211 0.000000 C15H19BrO 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 0 276.0638999999998 AuxInfo=1/0/N:12,17,15,16,8,13,14,6,7,4,11,10,3,5,9,1,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3/rA:36BrOCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s9;s1s9;s2;s10;s10;s13;s14;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648772 0.1964865 0.1503029 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= 9730 NPrTT= 48294 LenC2= 8855 LenP2D= 28961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 1.04D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 205 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -670.383670431192 -670.470107692144 -0.086437260952 -670.658283500449 -0.188175808305 -670.657916307488 0.000367192961 -670.667097796627 -0.009181489139 -670.668007434496 -0.000909637869 -670.668047092433 -0.000039657937 -670.668053364464 -0.000006272031 -670.668053468170 -0.000000103706 -670.668053519641 -0.000000051471 -670.668053524915 -0.000000005274 -670.668053525533 -0.000000000617 -670.668053525576 -0.000000000044 -670.668053525561 0.000000000016 -670.668053526 14 6.582522346431e+02 -3.826165861090e+03 1.360852391134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585401. IVT= 152521 IEndB= 152521 NGot= 939524096 MDV= 698569091 LenX= 698569091 LenY= 698524969 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523523 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245443582. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 9.11D-15 1.00D-09 XBig12= 3.05D+02 1.05D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.11D-15 1.00D-09 XBig12= 6.51D+01 1.55D+00. 108 vectors produced by pass 2 Test12= 9.11D-15 1.00D-09 XBig12= 3.90D-01 1.68D-01. 108 vectors produced by pass 3 Test12= 9.11D-15 1.00D-09 XBig12= 2.32D-04 1.49D-03. 62 vectors produced by pass 4 Test12= 9.11D-15 1.00D-09 XBig12= 1.92D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 9.11D-15 1.00D-09 XBig12= 1.40D-12 8.55D-08. 2 vectors produced by pass 6 Test12= 9.11D-15 1.00D-09 XBig12= 5.81D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.259 11.042 184.779 9.751 -9.103 131.506 324.684 19.167 334.650 31.194 -40.980 248.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2681.200S 2018-03-14T09:10:57.000+01:00 -18.75668 -9.94793 -9.94317 -9.93353 -9.92729 -9.92226 -9.91938 -9.91066 -9.91035 -9.90985 -9.90903 -9.90825 -9.89931 -9.89625 -9.89429 -9.89412 -0.92529 -0.79115 -0.76663 -0.75167 -0.71534 -0.67969 -0.67771 -0.67324 -0.64281 -0.60947 -0.57309 -0.55103 -0.54563 -0.53550 -0.50880 -0.48983 -0.45681 -0.44552 -0.42449 -0.41650 -0.40888 -0.40638 -0.40038 -0.39480 -0.38346 -0.37843 -0.37628 -0.36771 -0.35204 -0.33892 -0.33163 -0.32346 -0.31611 -0.30822 -0.30627 -0.30459 -0.28835 -0.28658 -0.27846 -0.27572 -0.25492 -0.24494 -0.23427 -0.22740 -0.20356 -0.20004 -0.05662 -0.04088 -0.03664 -0.01315 0.04770 0.05060 0.05489 0.06043 0.08349 0.08528 0.09190 0.09645 0.10567 0.11054 0.11801 0.12243 0.12967 0.13501 0.13706 0.14085 0.14636 0.15204 0.15746 0.16273 0.17432 0.17907 0.18017 0.18219 0.18677 0.19706 0.19810 0.20576 0.21404 0.21722 0.21938 0.22733 0.23188 0.25213 0.25441 0.25741 0.26641 0.27396 0.27550 0.29023 0.29731 0.31051 0.31397 0.31886 0.32382 0.32966 0.33652 0.34267 0.34813 0.35360 0.36302 0.37080 0.37460 0.37597 0.38878 0.39435 0.40324 0.40464 0.41196 0.41840 0.42843 0.43107 0.44277 0.44778 0.45237 0.45399 0.46714 0.47088 0.47461 0.49283 0.50571 0.51863 0.52901 0.53139 0.55003 0.55948 0.57124 0.59397 0.61755 0.62423 0.64313 0.64501 0.66377 0.67778 0.69226 0.71281 0.75123 0.77703 0.79383 0.82968 0.86367 0.86921 0.88644 0.89750 0.91674 0.91905 0.94874 0.96262 0.97566 0.98704 0.99576 1.02672 1.02831 1.04118 1.05158 1.06561 1.07523 1.09740 1.11783 1.12832 1.14158 1.17128 1.18384 1.18785 1.21167 1.21497 1.25132 1.25560 1.26547 1.31500 1.33668 1.37922 1.46155 1.49097 1.51805 1.77704 7.58810 22.31918 22.46694 22.51506 22.53657 22.55233 22.59147 22.59647 22.62600 22.65335 22.66321 22.67710 22.69153 22.69935 22.72465 22.77547 41.56306 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 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.003375 -0.278863 -0.148032 -0.513680 0.004047 -0.442131 -0.432655 -0.409324 0.503805 0.287118 -0.752410 -0.514577 -0.384542 -0.402436 -0.222788 -0.235101 -0.239882 0.206976 0.208914 0.231482 0.173788 0.209408 0.230297 0.203107 0.209941 0.196091 0.208534 0.290300 0.205548 0.195500 0.234678 0.258897 0.230391 0.228079 0.226422 0.229723 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 Br O C C C C C C C C C C C C C C C 0.003375 -0.278863 0.058943 -0.073283 0.177835 -0.002426 -0.019607 -0.004699 0.503805 0.287118 -0.462111 0.121150 -0.125645 -0.172044 0.005291 -0.008679 -0.010160 0.00000 8.24446926e-01 -1.35741407e+00 1.65956789e-02 2.17259149e+02 1.10415745e+01 1.84779249e+02 9.75131995e+00 -9.10307517e+00 1.31505618e+02 -7.4366 -0.0005 -0.0004 0.0002 2.0385 8.9169 28.3790 40.7751 56.5563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9663 40.7674 56.5460 59.0022 79.4780 91.1954 126.9409 169.8793 175.0464 192.5168 202.1712 221.5608 241.1938 271.4416 284.5248 354.5060 403.0377 419.4035 432.3949 444.0997 483.0620 488.3628 555.7513 571.9409 613.2557 633.9992 687.5186 704.0187 768.0455 777.7732 792.5369 802.4037 845.1599 851.9190 876.7289 879.1006 912.0377 921.1465 937.6830 963.7480 975.8215 988.9259 995.8719 1020.3922 1037.0851 1049.1825 1059.4628 1073.5907 1085.8450 1103.8448 1114.5819 1132.7370 1139.2327 1162.3546 1173.1371 1190.0336 1193.2593 1201.5964 1241.9761 1264.8377 1265.9631 1283.0749 1298.7010 1303.8091 1315.8042 1322.9989 1335.1770 1342.3885 1350.4498 1362.9442 1372.4519 1430.4048 1432.9329 1456.5816 1461.2235 1462.8836 1467.0147 1476.3376 1479.2882 1479.7970 1581.9127 1607.6783 1622.9710 2891.9745 2927.8623 2933.3251 2968.5553 2977.8820 2982.1265 2987.2246 3006.0935 3035.4963 3044.7961 3050.1993 3056.5675 3097.1727 3122.2598 3129.6147 3142.3032 3153.4633 3166.5053 3206.5098 4.0102 3.9713 5.2293 3.2487 4.6469 3.5847 2.0849 4.0556 2.2060 2.4005 4.3256 2.8600 4.0613 2.4826 2.6405 3.6492 2.8324 3.3920 3.9409 2.3821 2.9365 2.8403 3.5047 3.3518 5.8810 4.2908 5.9152 1.6580 2.0585 1.9161 1.4307 3.1140 2.1229 1.2528 2.0252 1.8371 2.3051 1.4639 2.0319 2.8730 1.3887 5.9132 1.3258 3.0859 2.3113 2.8046 1.5689 1.3502 1.6645 2.2862 1.3594 2.2482 2.5491 1.6435 1.0530 1.1555 1.5021 1.4951 1.3481 1.2310 1.3829 1.2335 1.4642 1.2541 1.3699 1.4440 1.4069 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