Gaussian 09 GINC-KIMIK2035 CBGUSER 000224483 EM64L-G09RevD.01 2-Dec-2017 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 258.0271999999998 0 1 AuxInfo=1/0/N:7,12,15,13,14,10,11,5,9,6,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,14.1/rA:29BrOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s3s4s6;s4;s9;s9;s2;s10;s11;s13s14;s5;s6;s7;s7;s7;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24958.inp" -scrdir="/scratch/" chk=000224483.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 000224483 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 79 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 12 13 13 14 14 15 6 5 12 8 8 9 21 6 7 16 8 17 18 19 20 10 11 13 22 14 23 24 25 26 15 27 15 28 29 1.9603 1.4487 1.4407 1.2142 1.3968 1.4328 1.0373 1.54 1.5223 1.1126 1.5318 1.1175 1.0973 1.1012 1.096 1.4115 1.4055 1.3946 1.0868 1.3957 1.0945 1.0976 1.0938 1.0941 1.3991 1.0895 1.3983 1.0901 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 9 2 2 2 6 6 7 1 1 1 5 5 8 5 5 5 18 18 19 3 3 4 4 4 10 9 9 13 9 9 14 2 2 2 24 24 25 10 10 15 11 11 15 13 13 14 2 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 12 12 12 13 13 13 14 14 14 15 15 15 12 9 21 21 6 7 16 7 16 16 5 8 17 8 17 17 18 19 20 19 20 20 4 6 6 10 11 11 13 22 22 14 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 115.3433 125.295 117.9759 115.7973 107.3749 105.763 110.7078 111.2665 109.9045 111.6723 111.0381 105.451 107.1952 114.014 110.1365 108.6915 110.9651 111.4163 112.5118 106.1294 108.1428 107.3814 125.7442 121.6638 112.5297 117.1493 122.4644 120.3728 119.3242 120.7481 119.9276 119.2664 120.5075 120.2257 102.4154 110.176 111.0447 110.4981 110.8055 111.5526 120.5896 119.554 119.8564 120.7525 119.3446 119.9029 119.6938 120.13 120.1761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 9 9 21 21 8 8 21 21 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 1 1 5 5 17 17 4 4 11 11 4 4 10 10 9 9 22 22 9 9 23 23 10 10 27 27 11 11 28 28 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 12 12 12 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 6 7 16 24 25 26 3 6 3 6 10 11 10 11 1 8 17 1 8 17 1 8 17 18 19 20 18 19 20 18 19 20 3 4 3 4 3 4 13 22 13 22 14 23 14 23 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 116.7738 -124.3302 -3.2031 -179.5124 62.9135 -61.1922 1.5057 -175.6463 -166.9494 15.8986 -173.2379 8.0935 -4.5595 176.772 -60.1268 58.8102 -178.7074 -175.4187 -56.4817 66.0007 60.3603 179.2973 -58.2203 68.691 -49.3339 -169.992 -175.0245 66.9506 -53.7075 -51.8091 -169.8341 69.5078 -126.1483 51.136 111.7864 -70.9293 -11.4839 165.8004 -178.4276 1.4597 0.2703 -179.8424 178.3746 -1.823 -0.2521 179.5502 -0.1307 179.9029 179.981 0.0146 0.0949 -179.9406 -179.708 0.2565 -0.0247 179.9985 179.9415 -0.0352 0.0432 -179.9801 -179.9211 0.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 6903 NPrTT= 34533 LenC2= 6402 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 8.20D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00263 0.00471 0.00769 0.00951 0.01256 0.01537 0.01787 0.01977 0.02048 0.02075 0.02105 0.02108 0.02125 0.02130 0.02135 0.02939 0.03627 0.04204 0.04636 0.05221 0.05576 0.05728 0.06428 0.07556 0.10026 0.10546 0.11546 0.14604 0.15101 0.15574 0.15912 0.15966 0.16000 0.16000 0.16001 0.16005 0.16056 0.16070 0.16244 0.16481 0.17509 0.18134 0.20358 0.21979 0.22000 0.23086 0.23243 0.23728 0.24715 0.25808 0.27415 0.28890 0.30788 0.31767 0.32280 0.32365 0.33554 0.33933 0.33999 0.34164 0.34291 0.34399 0.34642 0.34797 0.34878 0.35183 0.35195 0.37924 0.39652 0.40890 0.41371 0.41658 0.42969 0.44714 0.45255 0.45804 0.46251 0.46618 0.50249 0.82415 RFO step: Lambda=-2.30040154D-08. 1 2 3 0.00144736 0.00000201 0.00000000 0.00000105 0.00000017 0.00000017 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 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 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 3.88762 2.80483 2.77620 2.39925 2.61203 2.68513 1.96008 2.91848 2.91179 2.09368 2.91342 2.07953 2.08492 2.08501 2.08805 2.68806 2.68706 2.66198 2.07353 2.66752 2.06267 2.08140 2.09357 2.09036 2.67426 2.07053 2.67162 2.07094 2.06966 2.00553 2.23864 1.99055 2.05366 1.92414 1.89158 1.90145 1.93929 1.88532 1.92188 1.91190 1.89583 1.79404 2.05177 1.92476 1.86756 1.90963 1.93636 1.93901 1.88878 1.89431 1.89456 2.19908 2.08976 1.99434 2.04336 2.15099 2.08881 2.09948 2.08789 2.09581 2.08166 2.08419 2.11733 1.84775 1.93302 1.94093 1.90622 1.91520 1.91926 2.09934 2.08643 2.09741 2.11569 2.07585 2.09164 2.08137 2.09980 2.10201 2.06037 -2.09681 -0.00564 3.11171 1.04745 -1.09225 0.05203 -3.09357 -3.06106 0.07652 3.13747 0.00305 -0.03352 3.11525 -1.16936 1.00488 -3.13172 3.01634 -1.09260 1.05398 0.90651 3.08076 -1.05585 1.03296 -1.04977 3.12418 -3.13355 1.06691 -1.04232 -1.04538 -3.12810 1.04585 -1.73749 1.40784 2.36345 -0.77440 0.18806 -2.94980 -3.13093 0.00696 0.00376 -3.14154 3.12979 -0.01198 -0.00445 3.13697 -0.00097 3.13908 -3.13885 0.00120 0.00244 -3.13926 -3.13898 0.00251 -0.00108 3.14025 -3.14112 0.00021 0.00033 -3.14100 -3.14115 0.00070 0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00012 0.00008 -0.00003 0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00006 -0.00007 0.00000 0.00018 -0.00010 -0.00004 -0.00005 -0.00001 0.00002 0.00010 -0.00003 -0.00002 -0.00008 -0.00002 0.00005 0.00001 -0.00011 0.00006 0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00200 -0.00201 -0.00207 -0.00008 -0.00004 -0.00003 -0.00001 -0.00013 0.00010 -0.00003 0.00029 0.00019 0.00018 0.00008 0.00006 0.00005 0.00004 0.00010 0.00009 0.00009 0.00011 0.00009 0.00009 0.00061 0.00063 0.00068 0.00073 0.00076 0.00080 0.00071 0.00073 0.00078 0.00012 0.00024 0.00007 0.00019 0.00011 0.00022 -0.00010 -0.00008 0.00000 0.00002 0.00009 0.00014 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00004 0.00020 -0.00001 -0.00004 -0.00012 0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00008 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00013 0.00012 0.00002 0.00008 -0.00014 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00013 -0.00011 0.00018 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00004 0.00002 0.00003 -0.00007 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00089 -0.00094 -0.00099 0.00071 0.00070 0.00063 0.00011 0.00038 -0.00009 0.00018 -0.00008 0.00002 0.00012 0.00023 -0.00024 -0.00027 -0.00014 -0.00011 -0.00014 -0.00001 -0.00013 -0.00016 -0.00003 0.00004 0.00009 0.00005 0.00004 0.00008 0.00005 0.00006 0.00011 0.00007 0.00059 0.00034 0.00055 0.00030 0.00040 0.00014 0.00012 0.00014 0.00002 0.00004 -0.00013 -0.00016 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00015 0.00006 0.00008 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00007 0.00005 0.00002 0.00025 -0.00024 0.00000 -0.00006 0.00001 0.00004 0.00010 -0.00015 -0.00013 0.00010 0.00003 0.00002 0.00000 -0.00011 0.00008 0.00000 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00008 0.00002 0.00003 -0.00001 0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00289 -0.00296 -0.00305 0.00063 0.00066 0.00061 0.00010 0.00025 0.00000 0.00015 0.00021 0.00021 0.00031 0.00031 -0.00018 -0.00022 -0.00009 -0.00001 -0.00005 0.00008 -0.00002 -0.00006 0.00006 0.00065 0.00072 0.00073 0.00077 0.00084 0.00085 0.00077 0.00084 0.00085 0.00071 0.00057 0.00063 0.00049 0.00050 0.00036 0.00003 0.00006 0.00003 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 3.88776 2.80488 2.77627 2.39921 2.61205 2.68513 1.96007 2.91848 2.91179 2.09367 2.91345 2.07953 2.08491 2.08502 2.08804 2.68806 2.68704 2.66199 2.07353 2.66752 2.06267 2.08141 2.09357 2.09035 2.67427 2.07053 2.67162 2.07094 2.06966 2.00556 2.23857 1.99061 2.05368 1.92439 1.89134 1.90145 1.93923 1.88533 1.92192 1.91201 1.89568 1.79391 2.05187 1.92479 1.86758 1.90963 1.93626 1.93909 1.88878 1.89434 1.89457 2.19906 2.08979 1.99433 2.04338 2.15097 2.08882 2.09948 2.08791 2.09580 2.08166 2.08420 2.11732 1.84771 1.93294 1.94095 1.90625 1.91518 1.91934 2.09934 2.08643 2.09741 2.11570 2.07584 2.09164 2.08137 2.09981 2.10200 2.05748 -2.09977 -0.00869 3.11234 1.04811 -1.09165 0.05213 -3.09333 -3.06105 0.07668 3.13768 0.00327 -0.03321 3.11557 -1.16954 1.00466 -3.13182 3.01633 -1.09265 1.05406 0.90649 3.08069 -1.05578 1.03361 -1.04905 3.12491 -3.13278 1.06775 -1.04147 -1.04461 -3.12726 1.04670 -1.73678 1.40841 2.36408 -0.77392 0.18856 -2.94943 -3.13090 0.00702 0.00378 -3.14148 3.12975 -0.01200 -0.00448 3.13695 -0.00097 3.13907 -3.13887 0.00116 0.00244 -3.13924 -3.13899 0.00252 -0.00111 3.14023 -3.14114 0.00021 0.00036 -3.14098 -3.14114 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.007408 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.900617e-08 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 12 13 13 14 14 15 6 5 12 8 8 9 21 6 7 16 8 17 18 19 20 10 11 13 22 14 23 24 25 26 15 27 15 28 29 2.0572 1.4842 1.4691 1.2696 1.3822 1.4209 1.0372 1.5444 1.5409 1.1079 1.5417 1.1004 1.1033 1.1033 1.1049 1.4225 1.4219 1.4087 1.0973 1.4116 1.0915 1.1014 1.1079 1.1062 1.4152 1.0957 1.4138 1.0959 1.0952 -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 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 5 8 8 9 2 2 2 6 6 7 1 1 1 5 5 8 5 5 5 18 18 19 3 3 4 4 4 10 9 9 13 9 9 14 2 2 2 24 24 25 10 10 15 11 11 15 13 13 14 2 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 12 12 12 13 13 13 14 14 14 15 15 15 12 9 21 21 6 7 16 7 16 16 5 8 17 8 17 17 18 19 20 19 20 20 4 6 6 10 11 11 13 22 22 14 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 114.9084 128.2647 114.0502 117.6663 110.2451 108.3795 108.9451 111.1133 108.021 110.1157 109.544 108.6233 102.7909 117.5579 110.2807 107.0036 109.414 110.9455 111.0971 108.2193 108.536 108.5503 125.9978 119.7343 114.2675 117.0762 123.2424 119.6802 120.2912 119.6274 120.0811 119.2703 119.4155 121.3142 105.8684 110.7539 111.2071 109.2184 109.7327 109.9657 120.2836 119.5438 120.1725 121.2204 118.9372 119.8424 119.2539 120.3098 120.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 9 9 21 21 8 8 21 21 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 1 1 5 5 17 17 4 4 11 11 4 4 10 10 9 9 22 22 9 9 23 23 10 10 27 27 11 11 28 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 5 12 12 12 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 6 7 16 24 25 26 3 6 3 6 10 11 10 11 1 8 17 1 8 17 1 8 17 18 19 20 18 19 20 18 19 20 3 4 3 4 3 4 13 22 13 22 14 23 14 23 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 118.0507 -120.1386 -0.3231 178.2877 60.0144 -62.5816 2.9812 -177.2487 -175.3856 4.3845 179.7637 0.1749 -1.9203 178.4909 -66.9996 57.5753 -179.4345 172.8236 -62.6015 60.3887 51.9394 176.5143 -60.4955 59.1842 -60.1471 179.0025 -179.539 61.1296 -59.7207 -59.8958 -179.2272 59.9225 -99.5509 80.6633 135.4159 -44.3699 10.7749 -169.0109 -179.3889 0.399 0.2153 -179.9969 179.3235 -0.6865 -0.2551 179.735 -0.0557 179.8559 -179.8426 0.069 0.1397 -179.8663 -179.8502 0.1438 -0.0617 179.9232 -179.9728 0.0121 0.0191 -179.9658 -179.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.0271999999998 AuxInfo=1/0/N:7,12,15,13,14,10,11,5,9,6,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,14.1/rA:29BrOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s3s4s6;s4;s9;s9;s2;s10;s11;s13s14;s5;s6;s7;s7;s7;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146692 0.000000 3.766313 4.012075 0.000000 2.979819 2.775814 2.325252 0.000000 2.895100 1.448680 3.455805 3.116607 0.000000 1.960278 2.408857 2.402739 2.436586 1.539970 0.000000 4.283875 2.369481 3.491792 3.727279 1.522346 2.527782 0.000000 2.790859 2.933348 1.214192 1.396802 2.576380 1.531762 3.025240 0.000000 4.237673 3.986755 2.939861 1.432828 4.476819 3.817610 4.857866 2.513323 0.000000 4.943545 4.409154 4.325783 2.427112 5.258889 4.838266 5.725142 3.746734 1.411458 0.000000 5.117428 5.119754 2.835293 2.488048 5.343060 4.500526 5.487190 2.999163 1.405499 2.444127 0.000000 3.558141 1.440701 5.363571 3.926982 2.441524 3.457773 3.484038 4.227210 5.079183 5.225569 6.333084 0.000000 6.245092 5.764449 5.290447 3.708938 6.606702 6.145044 6.952012 4.927614 2.421812 1.394595 2.805124 6.563535 0.000000 6.382410 6.319016 4.174024 3.748161 6.673323 5.885680 6.759455 4.391838 2.416920 2.801501 1.395725 7.466638 2.418898 0.000000 6.871996 6.598234 5.236915 4.229470 7.222933 6.592636 7.407895 5.194217 2.797957 2.426555 2.428856 7.573653 1.399086 1.398343 0.000000 3.070191 2.115744 4.373156 4.091555 1.112583 2.185400 2.192342 3.527271 5.491682 6.216324 6.385204 2.473478 7.589783 7.727549 8.260340 0.000000 2.527212 3.386701 2.536045 3.363696 2.192096 1.117527 2.835046 2.166177 4.642919 5.789248 5.080030 4.359814 7.037110 6.472589 7.335604 2.518944 0.000000 5.066472 2.699025 4.566209 4.591779 2.171892 3.486812 1.097336 4.061764 5.676096 6.381919 6.384466 3.485534 7.594064 7.596228 8.139214 2.493688 3.805335 0.000000 4.624545 2.550486 3.100202 3.283740 2.180443 2.850201 1.101171 2.756235 4.174763 5.033934 4.715831 3.857179 6.159555 5.904948 6.540934 3.108076 3.310610 1.757301 0.000000 4.633020 3.347174 3.440480 4.301625 2.190034 2.759911 1.095956 3.291913 5.410907 6.443931 5.822889 4.430053 7.630416 7.119327 7.931458 2.626206 2.620818 1.776016 1.770518 0.000000 2.758563 2.096870 3.208013 1.037298 2.837181 2.539759 3.687366 2.094374 2.102998 2.550193 3.384168 3.035759 3.941151 4.519693 4.747938 3.707654 3.622738 4.386972 3.390117 4.449061 0.000000 4.733479 3.970847 4.847098 2.643127 5.040077 4.831657 5.662457 4.034752 2.177551 1.086759 3.431919 4.532988 2.153650 3.888243 3.409137 5.896888 5.879827 6.200092 5.091871 6.502174 2.315209 0.000000 5.050899 5.269550 2.129411 2.743346 5.191605 4.210134 5.222881 2.705284 2.176025 3.438446 1.094463 6.576805 3.899574 2.164227 3.419925 6.205572 4.566978 6.199991 4.514548 5.356870 3.762178 4.341452 0.000000 4.162540 1.990075 5.809221 4.035393 3.308374 4.192295 4.198089 4.658270 4.948883 4.801294 6.287058 1.097633 6.053161 7.276333 7.185362 3.529232 5.197324 4.167418 4.330035 5.224911 3.046742 3.964455 6.704881 0.000000 4.379671 2.087870 5.992241 4.819036 2.736484 4.044598 3.483121 4.942276 5.985575 6.172425 7.181656 1.093848 7.488566 8.331834 8.473754 2.491840 4.789456 3.163181 4.016886 4.390625 4.003297 5.498392 7.356875 1.800604 0.000000 2.965059 2.098722 5.542750 4.126491 2.736583 3.410387 4.066628 4.372013 5.349512 5.533050 6.600218 1.094066 6.891827 7.766271 7.899937 2.521283 4.238361 4.215696 4.551522 4.868140 3.247888 4.834715 6.807874 1.804128 1.809072 0.000000 6.946405 6.342475 6.323912 4.577512 7.333959 6.987884 7.725054 5.871849 3.409817 2.151958 3.894660 6.965260 1.089539 3.406316 2.159230 8.271842 7.937342 8.277031 6.949889 8.481517 4.623984 2.474200 4.989105 6.308574 7.881094 7.301328 0.000000 7.164944 7.221766 4.601604 4.633916 7.440155 6.577962 7.414045 5.058162 3.403759 3.891640 2.151219 8.430336 3.407310 1.090140 2.159555 8.495470 7.029637 8.280058 6.544133 7.648871 5.485930 4.978378 2.480929 8.296081 9.266010 8.725074 4.307177 0.000000 7.925400 7.648734 6.240002 5.316190 8.299164 7.674931 8.441126 6.263044 3.884803 3.409882 3.412063 8.593735 2.159917 2.159738 1.086847 9.340688 8.399830 9.148465 7.540504 8.955129 5.814364 4.303887 4.314580 8.148954 9.487557 8.931123 2.487052 2.488132 0.000000 0.7191630 0.2639907 0.2567221 -9.96800 -9.94858 -9.94675 -9.90227 -9.90109 -9.89820 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0.75956 0.79778 0.80798 0.85148 0.86473 0.87362 0.89959 0.91244 0.91765 0.93875 0.96908 0.97749 0.99800 1.00560 1.01971 1.03492 1.03851 1.04743 1.07137 1.09206 1.11378 1.11994 1.13572 1.18815 1.21557 1.22013 1.23223 1.29254 1.32942 1.36376 1.46824 1.51199 1.69005 1.74205 7.26531 22.29679 22.41345 22.50154 22.53954 22.55617 22.56663 22.61086 22.62772 22.64765 22.69099 22.79387 31.52770 41.51422 41.56595 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 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5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 17 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|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 1.21301 0.76971 1.36493 0.97318 1.32679 0.53691 0.19781 0.50429 0.02962 0.02512 0.02880 1.13231 0.85947 0.93690 0.90493 1.17970 1.28505 0.97666 0.39857 0.43551 0.18506 1.13242 0.85923 0.97067 0.84254 1.24231 1.03937 1.13490 0.37458 0.33421 0.27479 1.15916 0.83105 0.82329 0.76052 0.98021 1.13597 0.99586 0.17264 0.42945 0.14960 1.17447 0.81407 0.74888 0.52394 0.90349 0.91592 0.72429 0.11845 0.07860 -0.03350 1.17449 0.81378 0.72170 0.85617 0.90577 0.72351 0.94026 0.16002 0.08137 0.32244 1.17420 0.81429 0.72722 0.68923 0.94311 0.85683 0.93344 0.23595 0.11812 0.21202 1.17445 0.81406 0.78569 0.22681 0.88660 0.78762 0.84530 0.03080 0.12090 0.06649 1.17439 0.81408 0.76821 0.28847 0.81754 0.81738 0.94170 -0.10084 0.15018 -0.16864 1.17431 0.81410 0.74866 0.53479 0.92657 0.81079 0.90650 0.16272 0.25510 0.12060 1.17432 0.81408 0.75137 0.53781 0.90658 0.78522 0.95000 0.02373 0.21858 0.18426 1.17434 0.81432 0.75324 0.65973 0.88567 0.91492 0.84891 0.16016 0.15855 0.14095 1.17439 0.81413 0.75689 0.50148 0.90900 0.77663 0.93533 -0.01815 0.21364 0.13836 1.17439 0.81409 0.75591 0.52381 0.92183 0.77281 0.92444 0.06787 0.23537 0.03912 1.17437 0.81416 0.75397 0.51430 0.92901 0.78762 0.91076 0.15050 0.22276 0.00143 0.51400 0.24670 0.50083 0.17386 0.51163 0.25824 0.50781 0.23564 0.51097 0.26663 0.47499 0.17719 0.51985 0.25192 0.50550 0.19351 0.51600 0.25182 0.51922 0.26334 0.51658 0.24937 0.51930 0.25366 0.51873 0.25185 0.51990 0.24905 -3.3121 0.1443 -2.7138 4.2844 -79.8532 -104.1521 -98.8658 0.2584 -1.8350 3.6490 14.4372 -9.8617 -4.5754 0.2584 -1.8350 3.6490 53.3475 69.2220 -173.4028 22.6028 40.1283 -45.6141 22.2707 16.8101 -54.0799 -4.6723 -3444.6110 -904.0129 -1191.3547 -227.4766 261.7347 -310.6115 75.6734 244.1799 49.7536 -822.1125 -745.3245 -368.0553 54.7484 114.2439 -93.5050 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 0 258.0271999999998 AuxInfo=1/0/N:7,12,15,13,14,10,11,5,9,6,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,14.1/rA:29BrOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s3s4s6;s4;s9;s9;s2;s10;s11;s13s14;s5;s6;s7;s7;s7;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.336114 0.000000 3.705280 4.311868 0.000000 3.499488 2.730807 2.363352 0.000000 2.956875 1.484250 3.683586 2.995432 0.000000 2.057238 2.484867 2.435266 2.457462 1.544393 0.000000 4.373270 2.453458 3.937508 3.532927 1.540853 2.544359 0.000000 2.938510 3.073459 1.269630 1.382227 2.639162 1.541718 3.168183 0.000000 4.725659 3.923610 3.010238 1.420911 4.366817 3.839051 4.695633 2.522333 0.000000 5.533805 4.208118 4.408159 2.425357 5.051270 4.842724 5.399200 3.752744 1.422458 0.000000 5.500284 5.184136 2.934699 2.501200 5.364916 4.576321 5.536688 3.058166 1.421928 2.459331 0.000000 3.735982 1.469101 5.633350 4.026218 2.489575 3.556221 3.545730 4.386644 5.143191 5.193552 6.469797 0.000000 6.826692 5.596247 5.407606 3.726223 6.439401 6.178765 6.683775 4.966351 2.455418 1.408660 2.837125 6.532500 0.000000 6.797501 6.354901 4.297208 3.770010 6.684502 5.971379 6.792740 4.464563 2.444832 2.816447 1.411589 7.577493 2.440654 0.000000 7.385320 6.541848 5.371675 4.259048 7.155651 6.664756 7.301994 5.262605 2.839784 2.448987 2.461730 7.619400 1.415159 1.413759 0.000000 2.997099 2.120913 4.517173 4.009753 1.107927 2.161330 2.185399 3.551767 5.405605 6.050596 6.404597 2.479083 7.452627 7.739330 8.207480 0.000000 2.538820 3.439507 2.501923 3.348345 2.185014 1.100439 2.796438 2.140121 4.640028 5.771490 5.141933 4.431815 7.056099 6.553191 7.399697 2.500155 0.000000 5.125145 2.684852 5.011766 4.322638 2.172927 3.496768 1.103291 4.174400 5.412535 5.896093 6.361186 3.450981 7.155574 7.539163 7.899487 2.513340 3.799118 0.000000 4.760501 2.715979 3.528250 3.018802 2.192505 2.812806 1.103340 2.852680 3.956451 4.668308 4.712939 4.032086 5.860939 5.893817 6.399265 3.106961 3.173947 1.787681 0.000000 4.665088 3.426651 3.999813 4.217517 2.195633 2.804483 1.104947 3.521327 5.381164 6.253078 6.022938 4.437242 7.507283 7.316813 7.983650 2.539814 2.604517 1.792554 1.792755 0.000000 3.355311 1.847835 3.224944 1.037229 2.542270 2.482839 3.272647 2.038370 2.112694 2.573864 3.411085 3.058723 3.979632 4.557412 4.797096 3.496726 3.530376 3.872074 2.941978 4.139138 0.000000 5.367539 3.626613 4.907136 2.630168 4.724457 4.792126 5.177909 4.009736 2.184163 1.097263 3.451948 4.403173 2.176641 3.913706 3.443335 5.639531 5.815474 5.517750 4.586305 6.144232 2.322828 0.000000 5.304807 5.415236 2.217303 2.747258 5.296893 4.300613 5.423675 2.771485 2.176660 3.445213 1.091518 6.758372 3.928590 2.187595 3.455340 6.289806 4.651479 6.361389 4.660480 5.718386 3.771502 4.348755 0.000000 4.445663 2.063075 6.181780 4.251918 3.394659 4.356603 4.315156 4.912492 5.131924 4.880616 6.531023 1.101430 6.117244 7.488642 7.327738 3.551860 5.326402 4.150899 4.599655 5.303786 3.218492 3.941307 6.986084 0.000000 4.483366 2.130518 6.287235 4.855547 2.770494 4.108101 3.511096 5.088809 6.001480 6.069064 7.301143 1.107870 7.395012 8.426885 8.482529 2.488125 4.816734 3.115481 4.171774 4.322965 3.926577 5.272029 7.542066 1.801071 0.000000 3.110674 2.134851 5.717973 4.323987 2.796254 3.523274 4.132834 4.514165 5.503679 5.660713 6.770688 1.106173 7.006812 7.922289 8.038797 2.531665 4.337174 4.205031 4.707039 4.871372 3.448301 4.934073 6.979912 1.805406 1.813258 0.000000 7.560214 6.105100 6.441387 4.594032 7.113458 7.005875 7.370866 5.903257 3.445074 2.169548 3.932787 6.870908 1.095678 3.437091 2.182160 8.085338 7.940652 7.719010 6.579986 8.267860 4.660775 2.498905 5.024229 6.294743 7.709043 7.386968 0.000000 7.517355 7.312019 4.726470 4.660411 7.509048 6.682039 7.549649 5.144038 3.433901 3.912332 2.165768 8.574467 3.435298 1.095892 2.177530 8.555479 7.136322 8.347152 6.635219 7.961686 5.526287 5.009587 2.509275 8.538051 9.410827 8.886346 4.345841 0.000000 8.442033 7.595117 6.386365 5.354134 8.240927 7.757081 8.348561 6.342435 3.934997 3.441949 3.452545 8.635439 2.183248 2.183338 1.095217 9.294617 8.477713 8.916081 7.417943 9.025972 5.872087 4.348753 4.360492 8.281232 9.494433 9.065630 2.518582 2.513916 0.000000 0.6946153 0.2496797 0.2311303 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6903 NPrTT= 34533 LenC2= 6393 LenP2D= 21316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 8.77D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -645.022630392151 -644.906158054694 0.116472337457 -645.144114415971 -0.237956361277 -645.237048011511 -0.092933595540 -645.307611888673 -0.070563877162 -645.314022151588 -0.006410262915 -645.314924960995 -0.000902809407 -645.315041600490 -0.000116639494 -645.315052835601 -0.000011235112 -645.315053642512 -0.000000806911 -645.315053715492 -0.000000072980 -645.315053718905 -0.000000003413 -645.315053719608 -0.000000000704 -645.315053719757 -0.000000000149 -645.315053719741 0.000000000016 -645.315053720 15 6.339743255060e+02 -3.426650353330e+03 1.183903984472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806894. IVT= 116879 IEndB= 116879 NGot= 939524096 MDV= 809633113 LenX= 809633113 LenY= 809600631 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.30309138e+00 5.67866561e-02 -1.06769802e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 7 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 -0.009207526 -0.031685455 -0.000783774 0.008648883 0.002093347 -0.006730967 0.027699099 0.033734433 0.059816154 0.012761121 0.013357770 -0.004082747 0.001567072 0.002125174 0.004577946 -0.008368326 0.013026561 0.018001371 -0.001400651 0.010131348 0.005857606 -0.023302018 -0.033212101 -0.061886133 -0.020872200 -0.006038116 0.001219855 -0.002120092 -0.000248630 0.001223928 -0.001000742 0.002693089 0.015425859 0.005773015 0.002272230 -0.008882116 0.002615445 -0.001598374 -0.010829204 0.006642530 0.002756975 0.004363863 0.010572996 0.002406897 -0.002262940 0.002385284 0.000358494 0.001272152 0.004571100 -0.000001134 -0.009359603 -0.004600349 -0.000516514 -0.002500106 0.003033213 -0.002757704 -0.000304529 -0.001876530 0.000288058 0.006104632 0.000609991 0.002881388 0.011192262 -0.005336472 -0.002518776 -0.003733070 -0.000035193 -0.000572183 -0.003681592 -0.004738620 -0.003829304 -0.006771145 -0.009429798 0.001150278 -0.003244445 -0.003603532 -0.008032871 -0.000705964 0.001167994 -0.000631617 -0.004152391 0.002330226 0.001252119 0.002704112 0.005514082 0.001114618 -0.001849012 0.061886133 0.013197455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.334705551371 -645.334726486623 -0.000020935251 -645.334726450528 0.000000036095 -645.334726564194 -0.000000113666 -645.334726606033 -0.000000041839 -645.334726616147 -0.000000010114 -645.334726616251 -0.000000000105 -645.334726616262 -0.000000000011 -645.334726616 8 6.332756327958e+02 -3.397026624571e+03 1.169449725257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806894. IVT= 116879 IEndB= 116879 NGot= 939524096 MDV= 809633113 LenX= 809633113 LenY= 809600631 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= 16110 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 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 -18.794182 -18.744622 -14.037214 -10.014009 -9.988567 -9.975431 -9.958068 -9.952995 -9.909109 -9.908696 -9.907933 -9.904159 -9.902444 -9.897922 -0.961749 -0.953483 -0.863475 -0.776877 -0.763200 -0.719870 -0.682751 -0.675140 -0.640031 -0.638210 -0.583219 -0.562692 -0.546816 -0.510955 -0.490721 -0.466519 -0.451820 -0.438013 -0.427796 -0.412512 -0.402110 -0.393827 -0.389545 -0.382632 -0.374678 -0.372418 -0.366151 -0.356567 -0.339959 -0.335825 -0.318992 -0.314977 -0.303366 -0.292705 -0.269533 -0.256184 -0.249827 -0.234696 -0.225321 -0.209920 -0.195586 -0.091603 -0.036710 -0.036327 0.006776 0.016943 0.034367 0.041282 0.054935 0.082104 0.093982 0.097081 0.103760 0.106747 0.115116 0.124667 0.131294 0.135802 0.139202 0.145328 0.152863 0.156721 0.165757 0.167440 0.170206 0.178006 0.180135 0.190649 0.209055 0.218841 0.230077 0.241193 0.252377 0.259307 0.265145 0.279377 0.281904 0.289792 0.297261 0.301180 0.312626 0.324418 0.328314 0.335513 0.342960 0.355744 0.361425 0.364333 0.374571 0.376664 0.391013 0.392282 0.400010 0.405198 0.415851 0.420130 0.429526 0.435558 0.446774 0.448321 0.459543 0.474732 0.481163 0.485248 0.507870 0.521030 0.535209 0.576967 0.598082 0.620974 0.632509 0.636772 0.654649 0.661945 0.705091 0.725751 0.769574 0.786194 0.820745 0.841910 0.851983 0.883872 0.891163 0.905983 0.913815 0.935374 0.964578 0.969950 0.975514 0.997677 1.009727 1.015477 1.039278 1.055899 1.072075 1.077518 1.101075 1.109862 1.123592 1.187511 1.201429 1.225932 1.259378 1.289121 1.320340 1.352999 1.435189 1.499000 1.658635 1.715210 6.806233 22.293904 22.407127 22.486773 22.520362 22.549121 22.559360 22.606883 22.610326 22.634475 22.677813 22.771407 31.523704 41.495185 41.558079 29.118693 29.117225 22.043537 15.957544 15.960379 15.956953 15.959011 15.957045 15.956049 15.954788 15.956135 15.955834 15.956226 15.954587 2.403726 2.516465 2.117773 1.345686 1.351628 1.074412 1.642998 1.603632 1.488329 1.537581 1.607852 1.401084 1.546121 1.584643 1.356482 1.358757 1.239539 1.295404 1.190556 1.381904 1.145712 1.286707 1.414429 1.315580 1.269928 1.246787 1.431109 1.731394 1.167913 1.306155 1.422988 1.234846 1.441836 1.970170 1.533797 0.944688 0.799339 2.107076 1.135646 2.321636 1.561501 1.587387 1.523491 1.428643 1.856086 1.797637 0.585776 0.466467 0.529301 1.443202 1.393143 1.255389 1.243153 1.679136 1.298994 1.405616 1.194498 1.210242 1.217597 1.171748 1.256283 1.151906 1.375824 1.478231 1.216380 1.490935 1.345026 1.673019 1.712738 1.281312 1.206510 1.360219 1.297444 1.504311 1.316696 1.403887 1.378628 1.868927 1.601088 1.938264 1.521130 1.617913 1.383360 1.388770 1.846358 1.991504 1.713255 2.008830 1.485209 1.666585 1.858191 1.891363 1.722529 1.640571 1.622074 1.936869 2.114070 2.161337 1.793721 1.996059 1.264859 1.669184 1.530073 2.073877 2.613133 1.786210 2.211735 2.119526 2.086673 3.211745 2.118900 1.826623 2.248229 2.042568 2.893061 2.545688 2.454833 2.653468 2.733850 2.928154 2.772143 2.885212 2.624505 2.927320 2.912363 2.883387 2.943433 2.822027 2.763849 2.711403 3.037290 2.904805 2.939138 2.721203 2.629949 2.792231 2.631949 2.649127 2.621649 2.590263 2.679662 2.967748 2.980692 2.710297 2.783054 2.852586 3.616988 3.331422 5.203541 5.114807 3.248836 57.408602 57.404658 57.391906 57.404222 57.408857 57.406130 57.385146 57.377443 57.391639 57.396143 57.381055 80.071797 105.845967 105.844225 6.332756327958D+02 PT2971.200S Sat Dec 2 09:25:51 2017 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 Br O O N 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 0.029831 -0.294157 -0.205024 -0.437761 0.031386 -0.699494 -0.704407 0.261278 0.497530 -0.454141 -0.345944 -0.510780 -0.201706 -0.229624 -0.258897 0.239302 0.325308 0.230135 0.256554 0.222401 0.347820 0.228231 0.300981 0.232175 0.217445 0.234045 0.227044 0.229421 0.231049 0.00000 -9.97543 -9.95807 -9.95300 -9.90911 -9.90870 -9.90793 -9.90416 -9.90244 -9.89792 -0.96175 -0.95348 -0.86347 -0.77688 -0.76320 -0.71987 -0.68275 -0.67514 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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 -18.79418 -18.74462 -14.03721 -10.01401 -9.98857 -9.97543 -9.95807 -9.95300 -9.90911 -9.90870 -9.90793 -9.90416 -9.90244 -9.89792 -0.96175 -0.95348 -0.86347 -0.77688 -0.76320 -0.71987 -0.68275 -0.67514 -0.64003 -0.63821 -0.58322 -0.56269 -0.54682 -0.51095 -0.49072 -0.46652 -0.45182 -0.43801 -0.42780 -0.41251 -0.40211 -0.39383 -0.38954 -0.38263 -0.37468 -0.37242 -0.36615 -0.35657 -0.33996 -0.33582 -0.31899 -0.31498 -0.30337 -0.29270 -0.26953 -0.25618 -0.24983 -0.23470 -0.22532 -0.20992 -0.19559 -0.09160 -0.03671 -0.03633 0.00678 0.01694 0.03437 0.04128 0.05494 0.08210 0.09398 0.09708 0.10376 0.10675 0.11512 0.12467 0.13129 0.13580 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|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 1.21505 0.77025 1.35442 0.93082 1.36013 0.55119 0.19770 0.54412 0.03234 0.02266 0.03361 1.13234 0.85950 0.93531 0.91763 1.14992 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0.01855 1.17441 0.81419 0.75415 0.52914 0.92721 0.76931 0.90990 0.13622 0.24463 -0.00487 0.51485 0.24659 0.50581 0.17335 0.50830 0.25980 0.50741 0.24662 0.50708 0.27392 0.47007 0.15529 0.51541 0.25776 0.50614 0.18845 0.51334 0.25070 0.51317 0.27009 0.51102 0.24781 0.51609 0.25897 0.51574 0.25783 0.51578 0.25613 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 Br O O N 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 -0.012303 -0.329488 -0.245992 -0.431562 0.012671 -0.607412 -0.677206 0.231831 0.486600 -0.443567 -0.351268 -0.502726 -0.197127 -0.214643 -0.254280 0.238557 0.320837 0.231906 0.245970 0.218997 0.374636 0.226834 0.305416 0.235958 0.216746 0.241168 0.224933 0.226426 0.228088 0.00000 -1.37539130e+00 5.08733612e-01 -1.45741850e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4959 1.2931 -3.7044 5.2551 -77.9524 -104.4407 -102.8975 -0.8777 -0.7288 5.5751 17.1445 -9.3439 -7.8006 -0.8777 -0.7288 5.5751 68.5407 74.0197 -216.7163 21.8747 41.7907 -56.8844 26.2510 30.7339 -61.9668 -13.0416 -3504.1989 -940.8723 -1441.2607 -320.4753 317.9627 -385.6304 167.6460 277.2923 177.0021 -848.4303 -788.7236 -409.1891 90.2582 122.9676 -126.8760 0 -645.3347266 8.936E-9 1.342E-5 12.7465053,-6.9469325,-5.7995727,-0.6525606,-0.5418332,4.1449256 C01 [X(C11H14Br1N1O2)] -1.3753913 0.5087336 -1.4574185 @ 0.000003336 -0.000015336 -0.000021342 -0.000015253 0.000006664 -0.000013706 -0.000022546 -0.000022038 -0.000043363 -0.000010654 -0.000003834 -0.000017068 0.000009069 -0.000029082 0.000004262 -0.000013054 0.000020013 -0.000011851 -0.000007227 -0.000002990 0.000021277 0.000042920 -0.000001078 0.000047155 0.000003894 -0.000002480 0.000008120 0.000003536 0.000012588 -0.000001383 -0.000009180 -0.000000046 -0.000007579 0.000010361 0.000013292 0.000014123 -0.000007393 0.000019334 -0.000003983 0.000001005 0.000009542 -0.000005665 0.000000078 0.000012243 0.000001647 0.000003933 -0.000009982 0.000002343 0.000006503 -0.000029372 0.000002087 -0.000004627 -0.000007181 0.000013843 -0.000003068 -0.000008401 0.000009513 -0.000001155 -0.000013473 0.000012499 0.000003750 0.000003548 0.000006840 -0.000002554 0.000015510 -0.000004028 0.000005544 -0.000005481 -0.000000572 0.000001139 0.000001190 -0.000004484 0.000000444 0.000005133 0.000000876 0.000008039 -0.000011758 -0.000004649 -0.000004696 0.000023541 -0.000002675 0.000000141 0.000002744 -0.000000993 -0.000002282 0.000017189 -0.000001243 258.0271999999998 AuxInfo=1/0/N:7,12,15,13,14,10,11,5,9,6,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,14.1/rA:29BrOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s3s4s6;s4;s9;s9;s2;s10;s11;s13s14;s5;s6;s7;s7;s7;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000224483 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.0271999999998 0 1 AuxInfo=1/0/N:7,12,15,13,14,10,11,5,9,6,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,14.1/rA:29BrOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s3s4s6;s4;s9;s9;s2;s10;s11;s13s14;s5;s6;s7;s7;s7;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26146.inp" -scrdir="/scratch/" chk=000224483-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 000224483 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 79 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000221 0.000063 0.100989 0.030124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.982093e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.9665761684 179 411 179 55 55 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 29 29 29 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 0 258.0271999999998 AuxInfo=1/0/N:7,12,15,13,14,10,11,5,9,6,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,14.1/rA:29BrOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s3s4s6;s4;s9;s9;s2;s10;s11;s13s14;s5;s6;s7;s7;s7;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.336114 0.000000 3.705280 4.311868 0.000000 3.499488 2.730806 2.363352 0.000000 2.956874 1.484249 3.683586 2.995432 0.000000 2.057238 2.484866 2.435266 2.457462 1.544393 0.000000 4.373270 2.453458 3.937507 3.532926 1.540853 2.544360 0.000000 2.938510 3.073458 1.269630 1.382227 2.639162 1.541718 3.168183 0.000000 4.725658 3.923610 3.010237 1.420911 4.366818 3.839051 4.695633 2.522332 0.000000 5.533805 4.208118 4.408159 2.425357 5.051270 4.842724 5.399200 3.752744 1.422458 0.000000 5.500284 5.184136 2.934699 2.501200 5.364916 4.576321 5.536688 3.058166 1.421928 2.459331 0.000000 3.735982 1.469101 5.633350 4.026219 2.489574 3.556221 3.545729 4.386643 5.143192 5.193553 6.469797 0.000000 6.826692 5.596247 5.407606 3.726223 6.439402 6.178765 6.683775 4.966351 2.455419 1.408660 2.837125 6.532501 0.000000 6.797500 6.354900 4.297208 3.770009 6.684501 5.971378 6.792739 4.464562 2.444832 2.816446 1.411589 7.577493 2.440653 0.000000 7.385319 6.541847 5.371674 4.259048 7.155651 6.664756 7.301993 5.262604 2.839784 2.448986 2.461730 7.619400 1.415158 1.413759 0.000000 2.997098 2.120913 4.517173 4.009753 1.107926 2.161330 2.185400 3.551767 5.405605 6.050597 6.404597 2.479083 7.452628 7.739329 8.207480 0.000000 2.538820 3.439507 2.501923 3.348346 2.185015 1.100440 2.796439 2.140122 4.640028 5.771491 5.141933 4.431815 7.056100 6.553191 7.399698 2.500154 0.000000 5.125144 2.684853 5.011766 4.322638 2.172928 3.496768 1.103291 4.174399 5.412535 5.896093 6.361187 3.450981 7.155575 7.539163 7.899487 2.513340 3.799118 0.000000 4.760500 2.715979 3.528250 3.018802 2.192506 2.812806 1.103340 2.852680 3.956451 4.668308 4.712940 4.032085 5.860939 5.893817 6.399265 3.106962 3.173947 1.787681 0.000000 4.665087 3.426650 3.999812 4.217517 2.195633 2.804482 1.104947 3.521327 5.381163 6.253077 6.022937 4.437241 7.507283 7.316812 7.983650 2.539814 2.604517 1.792553 1.792754 0.000000 3.355311 1.847834 3.224944 1.037229 2.542270 2.482839 3.272646 2.038370 2.112694 2.573864 3.411086 3.058723 3.979633 4.557411 4.797096 3.496726 3.530376 3.872074 2.941978 4.139137 0.000000 5.367539 3.626613 4.907136 2.630168 4.724457 4.792125 5.177909 4.009736 2.184164 1.097263 3.451949 4.403173 2.176641 3.913706 3.443335 5.639531 5.815474 5.517751 4.586305 6.144231 2.322828 0.000000 5.304807 5.415236 2.217303 2.747258 5.296893 4.300613 5.423675 2.771485 2.176659 3.445213 1.091517 6.758373 3.928589 2.187594 3.455340 6.289806 4.651480 6.361389 4.660480 5.718386 3.771502 4.348755 0.000000 4.445662 2.063075 6.181779 4.251918 3.394659 4.356603 4.315156 4.912491 5.131924 4.880617 6.531024 1.101429 6.117245 7.488642 7.327738 3.551860 5.326402 4.150899 4.599654 5.303785 3.218492 3.941307 6.986084 0.000000 4.483366 2.130519 6.287234 4.855547 2.770494 4.108101 3.511096 5.088808 6.001480 6.069064 7.301143 1.107869 7.395012 8.426885 8.482529 2.488125 4.816734 3.115481 4.171774 4.322964 3.926576 5.272029 7.542066 1.801071 0.000000 3.110673 2.134851 5.717973 4.323987 2.796254 3.523274 4.132835 4.514165 5.503679 5.660713 6.770688 1.106174 7.006812 7.922288 8.038797 2.531665 4.337175 4.205031 4.707039 4.871372 3.448301 4.934073 6.979913 1.805405 1.813258 0.000000 7.560213 6.105099 6.441387 4.594032 7.113458 7.005875 7.370865 5.903256 3.445074 2.169547 3.932787 6.870908 1.095678 3.437090 2.182159 8.085338 7.940652 7.719011 6.579986 8.267860 4.660775 2.498905 5.024228 6.294743 7.709043 7.386968 0.000000 7.517354 7.312019 4.726470 4.660411 7.509048 6.682038 7.549649 5.144037 3.433900 3.912332 2.165768 8.574467 3.435298 1.095893 2.177530 8.555478 7.136321 8.347152 6.635219 7.961685 5.526287 5.009588 2.509274 8.538051 9.410827 8.886346 4.345841 0.000000 8.442033 7.595117 6.386364 5.354134 8.240927 7.757081 8.348560 6.342435 3.934998 3.441949 3.452545 8.635440 2.183248 2.183339 1.095218 9.294617 8.477714 8.916081 7.417943 9.025972 5.872087 4.348754 4.360491 8.281233 9.494434 9.065630 2.518582 2.513916 0.000000 C11H14BrNO2 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 0 258.0271999999998 AuxInfo=1/0/N:7,12,15,13,14,10,11,5,9,6,8,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,14.1/rA:29BrOO1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s3s4s6;s4;s9;s9;s2;s10;s11;s13s14;s5;s6;s7;s7;s7;s4;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6946154 0.2496798 0.2311303 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= 6903 NPrTT= 34533 LenC2= 6393 LenP2D= 21316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 8.77D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -645.053063271247 -644.654862393038 0.398200878210 -645.087231252987 -0.432368859949 -645.322911281116 -0.235680028130 -645.328379231539 -0.005467950423 -645.334323481839 -0.005944250300 -645.334778973734 -0.000455491895 -645.334815100670 -0.000036126936 -645.334822417856 -0.000007317186 -645.334824041073 -0.000001623217 -645.334824535532 -0.000000494459 -645.334824625940 -0.000000090408 -645.334824635363 -0.000000009424 -645.334824637119 -0.000000001755 -645.334824637278 -0.000000000160 -645.334824637310 -0.000000000032 -645.334824637 16 6.332752371270e+02 -3.397026052080e+03 1.169449414147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807190. IVT= 117175 IEndB= 117175 NGot= 939524096 MDV= 809632817 LenX= 809632817 LenY= 809600335 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523623 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132698711. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 7.58D-15 1.11D-09 XBig12= 3.98D+02 1.19D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.58D-15 1.11D-09 XBig12= 7.82D+01 1.58D+00. 87 vectors produced by pass 2 Test12= 7.58D-15 1.11D-09 XBig12= 3.45D-01 7.72D-02. 87 vectors produced by pass 3 Test12= 7.58D-15 1.11D-09 XBig12= 1.14D-04 1.04D-03. 61 vectors produced by pass 4 Test12= 7.58D-15 1.11D-09 XBig12= 2.61D-08 1.96D-05. 5 vectors produced by pass 5 Test12= 7.58D-15 1.11D-09 XBig12= 3.08D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.11D-09 XBig12= 9.30D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.487 5.382 132.901 -3.733 -16.676 124.763 336.768 20.371 251.469 -9.685 -64.763 235.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1620.700S Sat Dec 2 09:32:48 2017 -18.79418 -18.74462 -14.03722 -10.01400 -9.98857 -9.97544 -9.95806 -9.95301 -9.90911 -9.90871 -9.90794 -9.90417 -9.90245 -9.89793 -0.96175 -0.95348 -0.86348 -0.77688 -0.76321 -0.71988 -0.68276 -0.67514 -0.64003 -0.63821 -0.58322 -0.56269 -0.54682 -0.51096 -0.49072 -0.46652 -0.45182 -0.43802 -0.42780 -0.41251 -0.40211 -0.39383 -0.38955 -0.38264 -0.37468 -0.37242 -0.36615 -0.35657 -0.33996 -0.33583 -0.31900 -0.31499 -0.30337 -0.29270 -0.26954 -0.25618 -0.24986 -0.23470 -0.22532 -0.20992 -0.19559 -0.09161 -0.03671 -0.03633 0.00678 0.01694 0.03438 0.04125 0.05495 0.08209 0.09397 0.09708 0.10376 0.10674 0.11510 0.12467 0.13131 0.13581 0.13920 0.14533 0.15286 0.15672 0.16576 0.16744 0.17020 0.17800 0.18011 0.19065 0.20905 0.21882 0.23009 0.24116 0.25237 0.25927 0.26513 0.27937 0.28178 0.28979 0.29725 0.30116 0.31262 0.32442 0.32829 0.33547 0.34297 0.35574 0.36141 0.36433 0.37458 0.37665 0.39100 0.39223 0.39997 0.40507 0.41578 0.42009 0.42951 0.43557 0.44680 0.44826 0.45937 0.47471 0.48113 0.48523 0.50790 0.52106 0.53519 0.57694 0.59808 0.62097 0.63250 0.63680 0.65463 0.66192 0.70508 0.72575 0.76955 0.78621 0.82074 0.84191 0.85198 0.88389 0.89119 0.90598 0.91380 0.93538 0.96458 0.96998 0.97553 0.99766 1.00973 1.01544 1.03925 1.05590 1.07207 1.07751 1.10112 1.10986 1.12357 1.18748 1.20145 1.22592 1.25938 1.28913 1.32035 1.35295 1.43517 1.49895 1.65864 1.71524 6.80620 22.29389 22.40713 22.48678 22.52036 22.54911 22.55935 22.60688 22.61033 22.63446 22.67780 22.77140 31.52370 41.49519 41.55808 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 Br O O N 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 -0.012208 -0.329453 -0.246107 -0.431578 0.012586 -0.607362 -0.677226 0.232003 0.486429 -0.443380 -0.351512 -0.502804 -0.197122 -0.214550 -0.254347 0.238547 0.320820 0.231916 0.245975 0.219005 0.374696 0.226797 0.305515 0.235946 0.216736 0.241214 0.224947 0.226386 0.228129 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 Br O O N C C C C C C C C C C C -0.012208 -0.329453 -0.246107 -0.056882 0.251133 -0.286542 0.019670 0.232003 0.486429 -0.216582 -0.045997 0.191092 0.027825 0.011836 -0.026218 0.00000 -8.34724508e-01 1.88212582e+00 -1.85698608e-01 2.05486674e+02 5.38175607e+00 1.32901441e+02 -3.73347366e+00 -1.66756980e+01 1.24762633e+02 -0.0008 -0.0007 -0.0007 2.3776 5.0813 8.8971 32.7176 42.2474 72.7396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6704 42.2034 72.6430 75.6051 91.6364 106.2062 134.2751 138.7277 169.8790 201.9353 207.9439 263.8613 275.7903 297.6336 327.9891 354.6139 408.2515 420.1747 483.6887 514.0244 563.5131 613.0165 638.0328 691.5221 696.2455 743.0822 768.9364 773.8575 833.4657 843.4416 871.5532 895.3891 921.7726 946.0166 974.2003 984.3964 991.1840 999.4525 1026.1917 1031.0304 1085.4780 1091.2376 1114.4750 1118.1235 1159.9550 1168.4864 1172.0179 1187.2260 1221.0741 1269.6526 1277.0253 1297.2774 1323.3974 1348.2545 1386.6859 1391.8253 1436.5799 1439.9106 1461.4450 1462.4277 1474.4653 1477.0640 1485.9063 1550.1273 1599.8625 1615.5417 1623.3512 2960.0543 2995.2864 3003.1207 3053.5329 3094.0490 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