Gaussian 09 GINC-KIMIK2073 CBGUSER 000268315 EM64L-G09RevD.01 1-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 230.01709999999986 0 1 AuxInfo=1/0/N:11,13,12,9,8,6,5,10,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21BrO1NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s5;s2s3;s4;s5;s1s6s7;s3;s8;s9s12;s6;s8;s9;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13212.inp" -scrdir="/scratch/" chk=000268315.chk nprocshared=4 mem=3GB #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 000268315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 11 12 12 13 10 7 4 7 11 5 8 6 9 10 14 10 12 15 13 16 17 18 19 13 20 21 1.8904 1.2143 1.4055 1.4407 1.4854 1.4217 1.4241 1.4431 1.4173 1.3525 1.0951 1.4704 1.3813 1.0877 1.3811 1.0914 1.102 1.102 1.1122 1.4136 1.0917 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 5 4 4 6 5 5 10 2 2 3 4 4 12 5 5 13 1 1 6 3 3 3 17 17 18 8 8 13 9 9 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 11 11 5 8 8 6 9 9 10 14 14 3 10 10 12 15 15 13 16 16 6 7 7 17 18 19 18 19 19 13 20 20 12 21 21 123.2066 119.8327 116.9607 118.9092 121.8026 119.2883 119.6874 119.2578 121.0549 120.4373 117.9689 121.5938 118.2135 126.9201 114.8664 119.893 120.3139 119.7931 120.7795 118.8435 120.377 121.51 115.5969 122.8932 111.0056 111.0043 109.7953 109.8825 107.5133 107.5145 121.0109 119.9357 119.0535 119.7706 120.7369 119.4925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 4 4 11 11 4 4 4 7 7 7 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 5 5 14 14 2 2 3 3 4 4 15 15 5 5 16 16 8 8 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 4 4 4 4 7 7 7 7 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 8 5 8 2 10 2 10 17 18 19 17 18 19 6 9 6 9 12 15 12 15 10 14 10 14 13 16 13 16 1 7 1 7 1 6 1 6 13 20 13 20 12 21 12 21 9 21 9 21 -0.0007 179.9982 -179.9984 0.0005 -179.9867 0.0042 0.011 -179.998 61.261 -61.2634 179.9984 -118.7369 118.7387 0.0005 -0.0039 179.996 179.9971 -0.0029 -179.997 0.0036 0.0019 -179.9975 0.0048 -179.9956 -179.9951 0.0044 0.0016 -179.9984 -179.9985 0.0016 -179.9989 -0.001 0.0016 179.9995 -0.0154 179.9866 179.9946 -0.0034 0.0005 -179.9997 179.9999 -0.0003 0.0009 -179.9982 -179.9992 0.0018 -0.0019 179.9971 179.9983 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 4371 NPrTT= 22227 LenC2= 4199 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 6.29D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.01086 0.01156 0.01324 0.01646 0.01702 0.01765 0.01908 0.01986 0.01990 0.02009 0.02077 0.02117 0.02149 0.02216 0.02261 0.07230 0.07605 0.14036 0.16000 0.16000 0.16000 0.16000 0.16016 0.16037 0.16253 0.19109 0.21762 0.22003 0.23252 0.23829 0.24519 0.25000 0.25098 0.26187 0.29335 0.31976 0.33384 0.33460 0.33535 0.34226 0.34561 0.34634 0.34667 0.35060 0.35100 0.37862 0.38571 0.39757 0.40837 0.42155 0.43218 0.46980 0.47252 0.48565 0.54436 0.80141 RFO step: Lambda=-4.78991366D-06. 1 2 3 0.00156213 0.00000134 0.00000000 0.00000094 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.66934 2.39315 2.65516 2.71543 2.79605 2.71581 2.69100 2.72843 2.69016 2.59571 2.06935 2.78774 2.65719 2.06482 2.65104 2.07169 2.08695 2.08695 2.07795 2.68494 2.07012 2.06799 2.16513 2.09128 2.02677 2.08196 2.12251 2.07872 2.07364 2.08717 2.12237 2.10257 2.07746 2.10316 2.11164 2.17866 1.99289 2.09633 2.10375 2.08310 2.10930 2.06995 2.10394 2.10832 2.02469 2.15018 1.93113 1.93113 1.87271 1.90954 1.90942 1.90944 2.11238 2.08029 2.09052 2.08246 2.10291 2.09781 -0.00011 3.14148 3.14151 -0.00008 3.14115 0.00028 -0.00048 -3.14135 1.05965 -1.05969 3.14156 -2.08192 2.08193 0.00000 -0.00007 3.14159 3.14152 0.00000 -3.14158 0.00000 0.00002 3.14159 0.00006 -3.14149 3.14158 0.00004 -0.00001 3.14157 -3.14154 0.00005 -3.14150 0.00013 0.00004 -3.14151 0.00051 -3.14113 3.14134 -0.00029 -0.00002 3.14158 -3.14159 0.00001 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14158 3.14159 0.00001 -0.00015 -0.00029 0.00084 -0.00071 -0.00029 -0.00009 0.00030 0.00023 0.00010 0.00026 -0.00006 0.00000 -0.00004 -0.00016 -0.00016 -0.00005 -0.00005 -0.00005 0.00003 -0.00017 -0.00003 -0.00003 0.00016 0.00020 -0.00035 -0.00030 0.00050 -0.00020 0.00003 -0.00004 0.00001 0.00016 -0.00021 0.00005 -0.00011 -0.00016 0.00027 0.00015 0.00000 -0.00015 0.00016 -0.00001 -0.00015 0.00010 0.00020 -0.00030 -0.00011 -0.00011 -0.00017 0.00022 0.00008 0.00008 -0.00005 0.00005 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00033 0.00009 0.00030 -0.00018 -0.00005 0.00015 0.00003 0.00010 0.00003 0.00002 0.00032 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00016 0.00001 0.00002 0.00013 0.00019 -0.00032 -0.00006 0.00009 -0.00003 0.00003 0.00006 -0.00009 0.00011 -0.00022 0.00011 -0.00010 0.00029 -0.00018 -0.00001 -0.00008 0.00008 -0.00002 -0.00001 0.00003 0.00015 -0.00011 -0.00003 0.00009 0.00009 0.00003 0.00012 -0.00017 -0.00017 0.00001 0.00011 -0.00012 -0.00001 0.00008 -0.00007 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00014 -0.00014 0.00000 0.00014 -0.00014 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00110 0.00057 0.00158 -0.00244 -0.00039 -0.00004 0.00035 0.00051 -0.00002 0.00041 -0.00022 -0.00083 -0.00001 -0.00043 -0.00027 -0.00020 -0.00015 -0.00016 0.00003 -0.00079 -0.00010 -0.00013 0.00027 0.00027 -0.00054 -0.00099 0.00163 -0.00064 0.00010 -0.00029 0.00020 0.00044 -0.00061 0.00017 -0.00003 -0.00131 0.00135 0.00073 0.00031 -0.00103 0.00070 0.00013 -0.00083 0.00007 0.00109 -0.00116 -0.00070 -0.00071 -0.00145 0.00163 0.00061 0.00058 -0.00031 0.00004 0.00026 -0.00019 -0.00031 0.00050 0.00034 0.00034 0.00024 0.00024 0.00143 -0.00086 0.00152 -0.00077 0.00066 -0.00045 0.00013 0.00058 -0.00054 0.00004 0.00023 0.00002 0.00022 0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00018 -0.00034 0.00003 -0.00012 0.00003 0.00006 -0.00018 -0.00016 -0.00029 -0.00042 -0.00013 -0.00026 -0.00161 -0.00149 0.00079 0.00090 0.00005 0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00007 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00093 0.00024 0.00167 -0.00214 -0.00057 -0.00008 0.00050 0.00054 0.00008 0.00044 -0.00020 -0.00050 -0.00003 -0.00043 -0.00029 -0.00017 -0.00015 -0.00015 0.00005 -0.00063 -0.00009 -0.00011 0.00040 0.00046 -0.00086 -0.00104 0.00172 -0.00067 0.00013 -0.00024 0.00011 0.00055 -0.00083 0.00028 -0.00014 -0.00103 0.00116 0.00072 0.00023 -0.00095 0.00068 0.00012 -0.00080 0.00022 0.00098 -0.00120 -0.00060 -0.00062 -0.00142 0.00175 0.00044 0.00041 -0.00029 0.00015 0.00015 -0.00020 -0.00023 0.00043 0.00034 0.00034 0.00025 0.00025 0.00146 -0.00088 0.00155 -0.00079 0.00080 -0.00059 0.00013 0.00072 -0.00068 0.00004 0.00023 0.00002 0.00023 0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00018 -0.00034 0.00004 -0.00013 0.00003 0.00006 -0.00018 -0.00016 -0.00030 -0.00042 -0.00014 -0.00026 -0.00164 -0.00152 0.00080 0.00092 0.00005 0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00007 -0.00003 0.00000 -0.00004 0.00002 -0.00002 3.66841 2.39338 2.65683 2.71329 2.79548 2.71573 2.69150 2.72897 2.69025 2.59615 2.06916 2.78724 2.65716 2.06439 2.65075 2.07152 2.08680 2.08679 2.07800 2.68431 2.07003 2.06788 2.16553 2.09174 2.02591 2.08092 2.12422 2.07805 2.07376 2.08694 2.12248 2.10312 2.07663 2.10344 2.11150 2.17763 1.99406 2.09706 2.10398 2.08215 2.10998 2.07007 2.10314 2.10854 2.02566 2.14898 1.93053 1.93051 1.87129 1.91129 1.90986 1.90984 2.11208 2.08044 2.09066 2.08226 2.10269 2.09823 0.00023 -3.14136 -3.14142 0.00017 -3.14058 -0.00060 0.00107 3.14105 1.06045 -1.06029 -3.14150 -2.08120 2.08125 0.00004 0.00016 -3.14158 -3.14143 0.00001 3.14155 -0.00001 -0.00004 3.14159 -0.00013 3.14135 -3.14157 -0.00009 0.00002 -3.14155 3.14146 -0.00011 3.14139 -0.00029 -0.00009 3.14142 -0.00114 3.14054 -3.14104 0.00063 0.00003 -3.14157 -3.14159 -0.00001 -0.00003 3.14159 3.14155 -0.00002 0.00000 3.14157 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000836 0.000162 0.006224 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.335749e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 11 12 12 13 10 7 4 7 11 5 8 6 9 10 14 10 12 15 13 16 17 18 19 13 20 21 1.9417 1.2664 1.405 1.4369 1.4796 1.4371 1.424 1.4438 1.4236 1.3736 1.0951 1.4752 1.4061 1.0927 1.4029 1.0963 1.1044 1.1044 1.0996 1.4208 1.0955 1.0943 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 4 4 7 3 3 5 4 4 6 5 5 10 2 2 3 4 4 12 5 5 13 1 1 6 3 3 3 17 17 18 8 8 13 9 9 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 11 11 5 8 8 6 9 9 10 14 14 3 10 10 12 15 15 13 16 16 6 7 7 17 18 19 18 19 19 13 20 20 12 21 21 124.053 119.8216 116.1254 119.2876 121.6107 119.1017 118.8106 119.5863 121.6031 120.4683 119.0295 120.5023 120.9878 124.8278 114.1844 120.1111 120.536 119.3529 120.8542 118.5992 120.5466 120.7978 116.0061 123.1962 110.6456 110.6458 107.2985 109.4085 109.4019 109.4027 121.0303 119.192 119.7777 119.3164 120.4881 120.1955 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 7 7 11 11 4 4 11 11 4 4 4 7 7 7 3 3 8 8 3 3 5 5 4 4 9 9 4 4 6 6 5 5 14 14 2 2 3 3 4 4 15 15 5 5 16 16 8 8 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 4 4 4 4 7 7 7 7 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 5 8 5 8 2 10 2 10 17 18 19 17 18 19 6 9 6 9 12 15 12 15 10 14 10 14 13 16 13 16 1 7 1 7 1 6 1 6 13 20 13 20 12 21 12 21 9 21 9 -0.0064 -180.0064 -180.0045 -0.0045 -180.0256 0.0159 -0.0274 180.0141 60.7133 -60.716 -180.0019 -119.285 119.2857 -0.0002 -0.0039 -180.0001 -180.0039 -0.0002 180.0009 -0.0001 0.0009 180.0 0.0032 180.006 -180.0007 0.0022 -0.0007 -180.0012 180.0032 0.0027 180.0053 0.0076 0.0024 180.0047 0.029 180.0268 -180.0143 -0.0166 -0.0009 -180.0005 -180.0 0.0004 0.0007 180.0 180.0012 0.0005 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21310 0.79517 1.03444 1.27930 1.35275 0.23411 0.42953 0.53624 0.01101 0.02825 0.02002 1.13242 0.85923 0.96920 0.84566 1.14827 1.23165 1.03783 0.26933 0.35064 0.37146 1.15924 0.83096 0.82459 0.74123 0.96921 0.95831 1.13780 0.07383 0.11390 0.43031 1.17435 0.81386 0.76240 0.34542 0.86284 0.92046 0.80303 -0.03519 -0.07313 0.19138 1.17426 0.81392 0.75373 0.40129 0.92400 0.90560 0.81298 -0.09005 -0.26303 0.21864 1.17436 0.81391 0.75697 0.50673 0.91884 0.95647 0.75209 -0.08080 0.16465 0.20650 1.17442 0.81395 0.78965 0.17501 0.84190 0.91131 0.78131 0.09035 0.04599 0.14739 1.17430 0.81406 0.74991 0.51447 0.90861 0.94725 0.79312 0.00849 0.15735 0.26421 1.17436 0.81401 0.75451 0.53961 0.92422 0.94574 0.75748 0.06273 0.17790 0.24230 1.17440 0.81394 0.73779 0.73600 0.85249 0.88383 0.84604 -0.06060 0.09321 0.29214 1.17422 0.81438 0.73085 0.72210 0.99499 0.74640 0.95302 0.25335 0.08085 0.19739 1.17439 0.81408 0.75590 0.53983 0.94473 0.92582 0.74578 0.09971 -0.00234 0.23352 1.17435 0.81414 0.75173 0.52688 0.94319 0.91847 0.77196 0.11402 0.00417 0.24345 0.51117 0.23185 0.51862 0.22217 0.51742 0.24394 0.51077 0.24843 0.51077 0.24843 0.49644 0.21085 0.51720 0.24838 0.51832 0.24325 -4.9913 0.1775 -0.0004 4.9945 -91.8741 -72.5031 -87.7468 -3.3574 -0.0016 -0.0014 -7.8328 11.5382 -3.7054 -3.3574 -0.0016 -0.0014 -157.2126 47.6829 0.0068 -41.1190 -3.9764 0.0005 -21.8177 18.2524 0.0013 0.0005 -2607.4544 -1106.3307 -106.2159 86.0170 0.0076 169.4774 -0.0042 0.0337 0.0014 -623.4565 -492.4228 -227.4377 -0.0081 0.0049 55.6234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.01709999999986 AuxInfo=1/0/N:11,13,12,9,8,6,5,10,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21BrO1NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s5;s2s3;s4;s5;s1s6s7;s3;s8;s9s12;s6;s8;s9;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130402 0.000000 4.223465 2.354228 0.000000 4.775025 3.651200 1.405049 0.000000 4.253356 4.179351 2.452581 1.437143 0.000000 2.896248 3.673846 2.820562 2.479906 1.443823 0.000000 2.908350 1.266400 1.436944 2.509993 2.913400 2.506363 0.000000 6.199001 4.823769 2.469698 1.424015 2.466554 3.778947 3.809732 0.000000 5.394989 5.602564 3.749971 2.472283 1.423574 2.503071 4.336846 2.832603 0.000000 1.941729 2.431856 2.444976 2.833898 2.445934 1.373588 1.475211 4.257694 3.751450 0.000000 5.380999 2.751216 1.479607 2.496217 3.811132 4.299904 2.475168 2.888121 4.968485 3.795065 0.000000 7.003809 6.077788 3.746417 2.452358 2.828681 4.272331 4.962329 1.406123 2.436930 5.095409 4.294242 0.000000 6.673128 6.415203 4.257809 2.852970 2.458260 3.785827 5.186657 2.460815 1.402871 4.904191 5.170903 1.420809 0.000000 3.011999 4.574471 3.915576 3.468575 2.195045 1.095055 3.497891 4.657119 2.733126 2.147749 5.394958 4.908663 4.130741 0.000000 6.824906 4.966485 2.727611 2.191535 3.463889 4.667370 4.163324 1.092658 3.925056 4.915635 2.539723 2.162716 3.443742 5.620068 0.000000 5.443166 6.219256 4.622703 3.458141 2.173138 2.718119 4.965218 3.928807 1.096293 4.085329 5.935989 3.437778 2.175593 2.488372 5.021317 0.000000 6.055256 3.504112 2.135680 2.813298 4.164270 4.808764 3.208655 2.868765 5.178185 4.435065 1.104364 4.205210 5.205329 5.882873 2.334578 6.184398 0.000000 6.055030 3.503853 2.135683 2.813320 4.164243 4.808661 3.208661 2.868864 5.178175 4.434936 1.104364 4.205298 5.205367 5.882735 2.334758 6.184362 1.802721 0.000000 5.186439 2.183592 2.089480 3.379979 4.541972 4.729838 2.451117 3.964230 5.817499 3.918301 1.099602 5.367923 6.166545 5.802893 3.631635 6.711852 1.798763 1.798772 0.000000 8.083122 6.982998 4.629147 3.440374 3.924140 5.367760 5.929662 2.163283 3.429011 6.163933 4.923234 1.095461 2.182821 5.988597 2.476030 4.344555 4.700778 4.700896 6.021789 0.000000 7.567773 7.494751 5.352140 3.947268 3.451677 4.673570 6.256884 3.448826 2.173342 5.879364 6.236797 2.186386 1.094333 4.835712 4.340498 2.515270 6.223642 6.223682 7.247680 2.515258 0.000000 1.1862697 0.3571168 0.2749744 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4371 NPrTT= 22227 LenC2= 4198 LenP2D= 14944. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 6.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -528.314908085531 -528.210098816446 0.104809269085 -528.470285708851 -0.260186892405 -528.507490752495 -0.037205043644 -528.544457979028 -0.036967226534 -528.551321591619 -0.006863612590 -528.551770356237 -0.000448764619 -528.551811911759 -0.000041555521 -528.551817266424 -0.000005354665 -528.551817592692 -0.000000326268 -528.551817616378 -0.000000023686 -528.551817623952 -0.000000007574 -528.551817624378 -0.000000000426 -528.551817624440 -0.000000000062 -528.551817624439 0.000000000002 -528.551817624 15 5.175876754987e+02 -2.653819055094e+03 8.933814562010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876886. IVT= 85183 IEndB= 85183 NGot= 402653184 MDV= 343397121 LenX= 343397121 LenY= 343375071 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.96374304e+00 6.98216019e-02 -1.39129582e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018010755 -0.009597805 0.000000351 0.068043389 0.032874717 0.000001250 -0.007491288 -0.000386923 -0.000005593 0.003540061 0.010644028 -0.000000684 0.001778642 -0.007581140 -0.000000539 -0.018796279 -0.008609941 0.000001757 -0.056996647 -0.018751105 0.000012838 0.015321590 0.008480900 -0.000002329 0.008996181 -0.008497721 -0.000001154 0.003675352 0.012017477 -0.000009449 0.008706380 0.001876102 -0.000000006 -0.015930955 -0.004103582 0.000001007 -0.014411628 0.002083418 0.000001744 0.001209840 0.000005166 0.000001257 0.000131210 0.003226143 0.000000474 0.000675390 -0.003316120 0.000000034 -0.002571421 -0.000797322 0.000947517 -0.002571457 -0.000795459 -0.000947880 -0.005915163 -0.008066155 -0.000000146 -0.001862892 0.001990423 0.000000384 -0.003541059 -0.002695100 -0.000000832 0.068043389 0.013653419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -528.559025189502 -528.559035428817 -0.000010239315 -528.558972085990 0.000063342828 -528.559084009558 -0.000111923569 -528.559087498161 -0.000003488602 -528.559087568450 -0.000000070289 -528.559087595745 -0.000000027296 -528.559087597445 -0.000000001699 -528.559087597511 -0.000000000066 -528.559087597524 -0.000000000013 -528.559087597519 0.000000000006 -528.559087598 11 5.171190463234e+02 -2.642009104792e+03 8.877230331574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876886. IVT= 85183 IEndB= 85183 NGot= 402653184 MDV= 343397121 LenX= 343397121 LenY= 343375071 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= 10878 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 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 -18.743216 -14.071438 -10.017955 -9.977636 -9.973412 -9.943296 -9.942995 -9.938597 -9.930311 -9.929822 -9.927915 -9.923395 -0.962657 -0.892203 -0.801641 -0.783221 -0.736447 -0.701082 -0.683048 -0.662370 -0.589437 -0.587011 -0.562202 -0.513247 -0.482556 -0.459390 -0.434960 -0.434640 -0.426894 -0.408308 -0.398877 -0.378171 -0.374668 -0.360634 -0.354691 -0.349790 -0.335193 -0.323282 -0.306034 -0.283176 -0.265093 -0.253910 -0.224512 -0.218287 -0.205039 -0.099917 -0.054469 -0.047839 -0.039351 0.027506 0.048501 0.056609 0.057299 0.066813 0.088607 0.100277 0.103841 0.112404 0.116694 0.124464 0.138974 0.151688 0.162407 0.167935 0.187958 0.200526 0.208183 0.213938 0.222500 0.236041 0.249956 0.259982 0.261141 0.275056 0.292646 0.300933 0.306782 0.315924 0.318623 0.344517 0.347384 0.349642 0.362721 0.366875 0.369797 0.386655 0.387051 0.400945 0.410533 0.410629 0.412862 0.419518 0.446558 0.465033 0.469751 0.471665 0.476499 0.491657 0.498668 0.518704 0.541885 0.560986 0.586840 0.605866 0.627016 0.658892 0.663702 0.680718 0.722659 0.762248 0.796582 0.827205 0.846183 0.884775 0.907252 0.922217 0.933496 0.948448 0.976850 0.996531 1.009092 1.017484 1.053042 1.064205 1.111568 1.151315 1.162095 1.172218 1.242645 1.289219 1.333782 1.451292 1.496953 1.720473 7.685103 22.246416 22.428174 22.525549 22.545849 22.558585 22.568741 22.653398 22.659993 22.726832 22.759270 31.502834 41.573469 29.117114 22.045675 15.956663 15.954761 15.955781 15.953420 15.953133 15.956700 15.955765 15.954609 15.954383 15.955644 2.355312 2.114279 1.509528 1.252998 1.134095 1.684040 1.564689 1.556177 1.726452 1.536473 1.429162 1.343226 1.337243 1.494397 1.420954 1.078087 1.254254 1.231842 1.435720 1.537094 1.041712 1.254856 1.851185 1.171580 1.571292 1.421805 1.155245 1.358578 0.983054 0.806426 1.213309 2.366275 1.654539 1.576696 1.602880 1.469318 1.607146 1.863929 0.416036 0.255976 0.606126 1.323699 1.211158 1.282815 1.849608 1.216254 1.092800 1.332240 1.382998 1.606001 1.077874 2.113123 1.209214 1.292570 1.219984 1.220491 1.222116 1.415803 1.431142 1.298944 1.743544 1.779751 1.329105 1.900312 1.808375 1.894423 1.394336 1.432710 1.823494 2.136848 1.454788 2.069700 1.412309 1.742938 2.090146 2.003809 1.458593 2.271640 1.495716 1.503071 1.639352 1.058800 1.500245 2.280136 2.010732 2.804920 1.505335 2.262666 2.438033 2.400594 1.771983 2.989025 2.282456 2.670795 2.273845 2.508573 2.551869 2.193987 2.616283 2.365056 2.759270 2.876444 2.926541 2.805587 2.821406 2.820037 2.904004 2.852937 2.874579 2.986148 2.816132 2.545066 2.609310 3.007824 2.685682 2.753940 2.704397 2.858108 2.860476 2.950247 3.957928 5.239940 3.433931 57.405568 57.406184 57.408504 57.397483 57.400135 57.390036 57.400524 57.399466 57.390947 57.380529 80.070950 105.842341 5.171190463234D+02 PT556.400S Thu Mar 1 15:00:43 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O N C C C C C C C C C C H H H H H H H H 0.066069 -0.215701 -0.239389 0.234586 0.348655 -0.169712 0.228697 -0.331768 -0.392865 -0.369231 -0.667534 -0.231439 -0.262340 0.256976 0.259208 0.238637 0.240801 0.240796 0.292701 0.234426 0.238426 0.00000 -9.94330 -9.94299 -9.93860 -9.93031 -9.92982 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-0.06337 0.03048 -0.11417 0.00026 0.00786 0.05656 0.07053 -0.11115 0.07974 -0.00529 0.22042 -0.08930 -0.11357 0.03508 0.17746 -0.07121 -0.00001 0.72561 -0.29402 -0.84465 -0.31019 -0.08809 0.48859 -0.25628 -0.79444 -0.05335 -0.03735 0.04157 0.01659 -0.00720 0.00829 0.00244 0.01181 0.00273 -0.00002 -0.00189 -0.00720 -0.01283 0.00004 -0.00094 0.00001 0.00071 0.00046 -0.00168 0.00033 -0.00055 0.00090 0.00046 0.00185 0.00196 -0.00100 0.00140 -0.00430 -0.00416 0.00212 0.00351 -0.00005 0.00931 -0.00553 0.00878 0.00033 0.00449 0.00562 0.00262 0.04909 -0.01075 0.04068 0.00030 -0.09513 0.00404 0.02335 0.01230 0.00000 -0.03533 0.10876 0.00010 0.16233 -0.01508 0.00000 0.00000 0.00000 0.01235 -0.00001 0.01676 0.00000 0.00001 0.00000 -0.05387 -0.00003 0.00016 -0.13067 -0.00016 -0.13989 -0.28950 0.54524 -0.31599 -0.00005 -0.49506 0.06286 0.35499 0.59533 -0.07205 -0.00020 0.50771 0.14576 -0.00118 -0.28780 -0.00023 0.94323 0.01687 0.48764 -0.00007 0.28945 0.23968 0.00007 0.00132 0.54409 1.39856 -0.00117 -0.00074 1.79452 0.42292 0.94837 -0.86046 -0.00023 -1.54062 -1.16699 -0.09742 -0.02985 0.54349 -0.00018 -0.31412 0.37920 0.00007 -0.00139 0.22712 -0.07023 -0.65220 0.00106 0.25667 -0.43618 1.05470 1.53915 -2.40514 1.10808 -1.02820 -0.00160 -0.30591 -0.09440 -1.48423 0.00329 0.82419 -0.26175 -0.06397 0.57896 -0.69085 0.71314 -0.55320 0.40813 0.24037 0.15430 -1.23597 0.32698 -0.00069 -1.62648 0.16415 2.90313 0.99115 0.41865 -1.69893 0.65656 2.70960 -0.41136 0.08562 -0.22861 -0.04271 0.03409 -0.07208 -0.04311 -0.11305 0.00245 0.04397 0.06874 0.00065 0.06215 -0.04353 0.00250 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21457 0.78817 1.02683 1.27313 1.35302 0.24520 0.43627 0.54358 0.01106 0.02812 0.02084 1.13253 0.85915 0.97327 0.86987 1.10271 1.23284 1.03893 0.27740 0.37448 0.38736 1.15923 0.83098 0.82473 0.73528 0.96693 0.96627 1.13432 0.07097 0.11071 0.42690 1.17436 0.81388 0.76190 0.35315 0.85930 0.91685 0.80386 -0.03815 -0.07493 0.19228 1.17429 0.81393 0.75387 0.41312 0.92155 0.89987 0.80841 -0.09699 -0.26326 0.21952 1.17439 0.81393 0.75735 0.51987 0.91150 0.95581 0.74875 -0.07987 0.16974 0.21287 1.17448 0.81400 0.78723 0.21209 0.83118 0.89825 0.77360 0.07581 0.05532 0.16137 1.17432 0.81409 0.74911 0.53090 0.90202 0.94252 0.78954 0.00737 0.15319 0.26781 1.17439 0.81404 0.75396 0.55691 0.91543 0.94179 0.75340 0.05843 0.17433 0.24461 1.17448 0.81396 0.73895 0.73927 0.83199 0.87482 0.83392 -0.03304 0.07820 0.28609 1.17422 0.81435 0.73258 0.72276 1.00263 0.74360 0.95231 0.24558 0.07543 0.19626 1.17443 0.81411 0.75614 0.55009 0.93667 0.92024 0.74107 0.10183 -0.00075 0.23687 1.17438 0.81416 0.75207 0.53733 0.93560 0.91321 0.76602 0.11272 0.00752 0.24597 0.51055 0.23013 0.51629 0.22701 0.51477 0.24761 0.50984 0.25035 0.50984 0.25034 0.50061 0.20568 0.51514 0.25217 0.51500 0.24835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O N C C C C C C C C C C H H H H H H H H 0.059198 -0.248540 -0.226315 0.237504 0.355687 -0.184331 0.216658 -0.330867 -0.387292 -0.338641 -0.659716 -0.230702 -0.258960 0.259319 0.256701 0.237615 0.239806 0.239820 0.293712 0.232692 0.236652 0.00000 -2.17203588e+00 3.07529017e-02 2.01252214e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5208 0.0782 0.0005 5.5213 -92.8513 -72.6998 -88.1967 -3.7418 0.0018 0.0004 -8.2687 11.8828 -3.6141 -3.7418 0.0018 0.0004 -166.9525 45.5291 0.0049 -43.8729 -6.0066 0.0062 -23.0438 18.2102 0.0015 0.0037 -2678.5488 -1117.9690 -107.2748 81.5622 0.0533 167.2379 0.0020 0.0509 0.0016 -635.3005 -506.2986 -229.5548 0.0113 0.0148 56.2069 0 -528.5590876 5.073E-9 2.517E-4 -6.1475895,8.8345748,-2.6869853,-2.7819563,0.0013307,0.0002702 C01 [X(C10H8Br1N1O1)] -2.1720359 0.0307529 0.0002013 @ -0.000143236 0.000043381 0.000000860 -0.000234994 -0.000178168 0.000038263 0.001340269 0.000093750 0.000020703 -0.000514216 -0.000126130 0.000006628 -0.000072671 0.000068875 -0.000000617 0.000062333 -0.000018466 0.000000584 -0.000706509 0.000546902 -0.000093370 -0.000299884 -0.000121191 0.000000957 -0.000137631 0.000151747 0.000000035 0.000799854 -0.000090257 0.000028673 -0.000147450 0.000085637 0.000003175 -0.000045734 0.000019253 -0.000001230 0.000027393 0.000006968 -0.000000034 -0.000130243 0.000055654 -0.000002232 -0.000071053 -0.000161866 -0.000000176 -0.000072136 0.000050342 0.000000284 0.000110703 -0.000135450 0.000057446 0.000112621 -0.000136141 -0.000057287 0.000068032 -0.000106865 -0.000002850 0.000011416 -0.000035501 -0.000000050 0.000043137 -0.000012475 0.000000238 230.01709999999986 AuxInfo=1/0/N:11,13,12,9,8,6,5,10,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21BrO1NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s5;s2s3;s4;s5;s1s6s7;s3;s8;s9s12;s6;s8;s9;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000268315 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.01709999999986 0 1 AuxInfo=1/0/N:11,13,12,9,8,6,5,10,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21BrO1NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s5;s2s3;s4;s5;s1s6s7;s3;s8;s9s12;s6;s8;s9;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23263.inp" -scrdir="/scratch/" chk=000268315-Freq.chk nprocshared=4 mem=3GB #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 000268315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001421 0.000255 0.003627 0.001202 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.778278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.6079516473 147 339 147 45 45 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 21 21 21 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 0 230.01709999999986 AuxInfo=1/0/N:11,13,12,9,8,6,5,10,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21BrO1NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s5;s2s3;s4;s5;s1s6s7;s3;s8;s9s12;s6;s8;s9;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130401 0.000000 4.223464 2.354227 0.000000 4.775025 3.651200 1.405050 0.000000 4.253355 4.179350 2.452582 1.437143 0.000000 2.896248 3.673846 2.820562 2.479906 1.443823 0.000000 2.908348 1.266399 1.436945 2.509994 2.913401 2.506363 0.000000 6.199000 4.823769 2.469698 1.424014 2.466554 3.778946 3.809732 0.000000 5.394989 5.602564 3.749972 2.472283 1.423574 2.503072 4.336846 2.832603 0.000000 1.941729 2.431856 2.444976 2.833899 2.445934 1.373588 1.475211 4.257694 3.751450 0.000000 5.380999 2.751216 1.479608 2.496217 3.811131 4.299904 2.475169 2.888120 4.968485 3.795066 0.000000 7.003808 6.077788 3.746417 2.452357 2.828681 4.272331 4.962330 1.406123 2.436930 5.095409 4.294242 0.000000 6.673128 6.415203 4.257809 2.852970 2.458260 3.785828 5.186658 2.460815 1.402871 4.904191 5.170903 1.420809 0.000000 3.011999 4.574471 3.915576 3.468575 2.195045 1.095056 3.497891 4.657119 2.733126 2.147749 5.394958 4.908663 4.130742 0.000000 6.824905 4.966485 2.727612 2.191535 3.463889 4.667370 4.163324 1.092658 3.925056 4.915635 2.539723 2.162716 3.443741 5.620068 0.000000 5.443165 6.219256 4.622703 3.458141 2.173138 2.718119 4.965218 3.928807 1.096293 4.085329 5.935989 3.437778 2.175594 2.488372 5.021317 0.000000 6.055255 3.504112 2.135681 2.813299 4.164271 4.808764 3.208656 2.868765 5.178186 4.435065 1.104364 4.205210 5.205329 5.882873 2.334578 6.184398 0.000000 6.055029 3.503853 2.135683 2.813320 4.164243 4.808661 3.208662 2.868864 5.178175 4.434936 1.104363 4.205298 5.205367 5.882735 2.334758 6.184362 1.802721 0.000000 5.186438 2.183593 2.089479 3.379979 4.541972 4.729837 2.451117 3.964230 5.817499 3.918301 1.099602 5.367922 6.166544 5.802893 3.631635 6.711851 1.798763 1.798771 0.000000 8.083121 6.982999 4.629148 3.440374 3.924140 5.367761 5.929663 2.163283 3.429011 6.163933 4.923234 1.095462 2.182820 5.988597 2.476031 4.344555 4.700778 4.700897 6.021788 0.000000 7.567773 7.494751 5.352140 3.947268 3.451677 4.673571 6.256884 3.448827 2.173341 5.879364 6.236797 2.186386 1.094334 4.835711 4.340498 2.515270 6.223643 6.223682 7.247679 2.515258 0.000000 C10H8BrNO 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 0 230.01709999999986 AuxInfo=1/0/N:11,13,12,9,8,6,5,10,4,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21BrO1NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s5;s2s3;s4;s5;s1s6s7;s3;s8;s9s12;s6;s8;s9;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1862699 0.3571169 0.2749744 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= 4371 NPrTT= 22227 LenC2= 4198 LenP2D= 14944. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 6.72D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -528.326302185155 -528.103732562874 0.222569622281 -528.420456354914 -0.316723792040 -528.534273747843 -0.113817392929 -528.547219685592 -0.012945937748 -528.558453671164 -0.011233985573 -528.559052299445 -0.000598628280 -528.559098314352 -0.000046014907 -528.559110717217 -0.000012402865 -528.559111221364 -0.000000504148 -528.559111325508 -0.000000104144 -528.559111342297 -0.000000016789 -528.559111343472 -0.000000001175 -528.559111343774 -0.000000000303 -528.559111343800 -0.000000000025 -528.559111343799 0.000000000000 -528.559111344 16 5.171188639777e+02 -2.642008693831e+03 8.877227668625e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877126. IVT= 85423 IEndB= 85423 NGot= 402653184 MDV= 343396881 LenX= 343396881 LenY= 343374831 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652823 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60798182. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 6.95D-15 1.52D-09 XBig12= 7.63D+02 2.09D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.95D-15 1.52D-09 XBig12= 1.74D+02 2.83D+00. 63 vectors produced by pass 2 Test12= 6.95D-15 1.52D-09 XBig12= 1.06D+00 2.50D-01. 63 vectors produced by pass 3 Test12= 6.95D-15 1.52D-09 XBig12= 7.96D-04 3.34D-03. 52 vectors produced by pass 4 Test12= 6.95D-15 1.52D-09 XBig12= 1.40D-07 4.00D-05. 11 vectors produced by pass 5 Test12= 6.95D-15 1.52D-09 XBig12= 2.82D-11 6.85D-07. 2 vectors produced by pass 6 Test12= 6.95D-15 1.52D-09 XBig12= 3.01D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.072 -16.222 141.227 -0.007 0.004 53.404 489.968 -73.609 299.011 -0.019 0.015 79.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.700S Thu Mar 1 15:04:28 2018 -18.74322 -14.07144 -10.01796 -9.97766 -9.97342 -9.94330 -9.94300 -9.93859 -9.93032 -9.92983 -9.92793 -9.92341 -0.96266 -0.89220 -0.80164 -0.78322 -0.73645 -0.70109 -0.68305 -0.66237 -0.58944 -0.58701 -0.56221 -0.51325 -0.48256 -0.45939 -0.43496 -0.43464 -0.42690 -0.40831 -0.39888 -0.37817 -0.37467 -0.36064 -0.35469 -0.34980 -0.33520 -0.32328 -0.30604 -0.28318 -0.26509 -0.25391 -0.22451 -0.21829 -0.20504 -0.09992 -0.05447 -0.04785 -0.03936 0.02751 0.04851 0.05667 0.05728 0.06678 0.08858 0.10029 0.10384 0.11240 0.11669 0.12446 0.13897 0.15169 0.16240 0.16794 0.18794 0.20053 0.20817 0.21388 0.22247 0.23603 0.24993 0.25985 0.26109 0.27500 0.29257 0.30096 0.30677 0.31586 0.31855 0.34450 0.34740 0.34964 0.36269 0.36684 0.36975 0.38663 0.38706 0.40096 0.41057 0.41062 0.41283 0.41950 0.44655 0.46504 0.46982 0.47165 0.47645 0.49166 0.49865 0.51873 0.54190 0.56097 0.58686 0.60587 0.62705 0.65893 0.66369 0.68072 0.72268 0.76230 0.79660 0.82722 0.84619 0.88477 0.90723 0.92221 0.93332 0.94843 0.97686 0.99649 1.00912 1.01748 1.05286 1.06420 1.11146 1.15130 1.16209 1.17221 1.24262 1.28913 1.33376 1.45130 1.49696 1.72047 7.68513 22.24641 22.42816 22.52554 22.54584 22.55858 22.56874 22.65339 22.65998 22.72683 22.75926 31.50283 41.57346 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 Br O N C C C C C C C C C C H H H H H H H H 0.059197 -0.248529 -0.226159 0.237274 0.355888 -0.184558 0.216610 -0.330847 -0.387370 -0.338484 -0.659735 -0.230717 -0.258988 0.259355 0.256713 0.237633 0.239815 0.239828 0.293711 0.232706 0.236656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N C C C C C C C C C C 0.059197 -0.248529 -0.226159 0.237274 0.355888 0.074797 0.216610 -0.074134 -0.149737 -0.338484 0.113619 0.001989 -0.022331 0.00000 2.08460445e+00 -6.10442698e-01 -2.00711840e-04 2.26072325e+02 -1.62222521e+01 1.41226801e+02 -6.57945961e-03 4.10565078e-03 5.34036683e+01 -0.0005 -0.0004 -0.0002 1.5314 6.0494 11.9563 75.5259 95.3047 139.3630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.4749 95.3043 139.3630 157.2285 228.8796 237.4780 273.0867 304.9107 308.4230 393.5287 417.2864 436.1214 483.4353 490.7721 555.5978 574.1166 616.7181 700.8650 721.1093 758.0049 762.1804 782.2767 859.5098 867.9433 910.4766 915.9971 953.1405 985.8158 1036.7394 1057.7278 1110.0326 1119.2568 1142.9135 1178.8500 1224.2427 1241.8602 1280.5650 1324.0005 1350.3070 1406.6584 1421.6114 1444.4867 1474.4713 1493.7989 1499.8835 1558.2137 1573.2802 1616.7531 1622.9615 2992.1502 3079.1983 3126.7924 3131.4640 3142.0628 3150.5313 3165.7505 3179.9437 6.4942 5.0317 3.4261 9.2291 1.1121 12.6526 3.9518 4.9424 4.2948 4.1770 4.2139 8.8773 3.0347 5.3455 3.4801 6.6184 6.1146 6.6250 7.4061 1.7160 2.2387 6.7044 1.3989 5.3690 1.4264 3.4700 1.4054 1.3288 2.4459 3.8364 2.3458 1.3133 1.6058 1.1055 1.9766 1.9955 2.1486 2.7343 2.1114 7.2680 1.3007 2.4387 1.1890 2.4382 1.0448 6.7649 7.8635 7.4739 7.5937 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