Gaussian 09 GINC-KIMIK2030 CBGUSER 000285541 EM64L-G09RevD.01 28-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 290.01131279999987 0 1 AuxInfo=1/0/N:16,13,12,11,15,7,10,8,9,14,1,5,2,3,4,6/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:20BrFFFFN2C3C3C3C3C3C3C3CC3C3HHHH/rB:;;;;;;s6s7;s6;s1s7;s9s10;s7;s8;s2s3s4s9;s5s12;s13s15;s11;s12;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29830.inp" -scrdir="/scratch/" chk=000285541.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 000285541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 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 3 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 15 16 10 14 14 14 15 8 9 8 10 12 13 11 14 11 17 15 18 16 19 16 20 1.9032 1.3435 1.3435 1.3362 1.3322 1.3857 1.3278 1.4313 1.4314 1.4254 1.4379 1.4337 1.5203 1.3735 1.0939 1.374 1.0931 1.3689 1.095 1.4269 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 6 6 7 6 6 11 1 1 7 9 9 10 7 7 15 8 8 16 2 2 2 3 3 4 5 5 12 13 13 15 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 12 12 7 13 13 11 14 14 7 11 11 10 17 17 15 18 18 16 19 19 3 4 9 4 9 9 12 16 16 15 20 20 118.3719 116.7335 118.8212 124.4453 122.299 117.2893 120.4117 123.7031 117.5602 118.7366 120.2685 118.851 120.8805 118.012 119.9371 122.0509 118.3536 120.3169 121.3295 120.0475 118.01 121.9425 104.1796 104.2888 112.8502 104.2721 112.8879 117.0953 118.9848 117.083 123.9322 118.4338 121.6329 119.9333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 10 10 12 12 8 8 12 12 8 8 10 10 6 6 7 7 6 6 14 14 6 6 6 11 11 11 1 1 7 7 7 7 18 18 8 8 19 19 5 5 12 12 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 7 13 11 14 6 13 6 13 1 11 1 11 15 18 15 18 16 19 16 19 10 17 10 17 2 3 4 2 3 4 9 17 9 17 5 16 5 16 15 20 15 20 13 20 13 20 -0.0093 179.9908 0.0194 -179.9958 -0.0099 179.9901 179.983 -0.0171 -179.9779 0.02 0.0297 -179.9724 0.0107 -179.9885 -179.997 0.0038 -179.9888 0.009 0.0113 -179.9909 -0.0093 179.9893 -179.994 0.0046 121.1057 -121.0909 0.012 -58.9086 58.8947 179.9976 179.9866 -0.0119 -0.0113 179.9902 -179.9962 0.0013 0.003 -179.9995 0.0007 -179.9988 -179.997 0.0036 179.9903 -0.0102 -0.0072 179.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 5356 NPrTT= 28063 LenC2= 4829 LenP2D= 16772. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.37D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.01333 0.01657 0.01691 0.01731 0.01902 0.01936 0.01943 0.02000 0.02076 0.02101 0.02114 0.02165 0.02263 0.02294 0.10132 0.10765 0.15734 0.16000 0.16006 0.16043 0.18241 0.19958 0.22655 0.23755 0.24529 0.24802 0.25000 0.25000 0.25000 0.25000 0.25014 0.25555 0.27626 0.34241 0.34363 0.34445 0.34543 0.35077 0.37048 0.38527 0.38863 0.40183 0.40566 0.40982 0.45854 0.47179 0.48715 0.49804 0.50897 0.56426 0.57980 0.58450 0.59506 RFO step: Lambda=-1.05022503D-05. 1 2 3 0.00116329 0.00000196 0.00000000 0.00000162 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.69003 2.68958 2.68947 2.63684 2.64765 2.61517 2.52834 2.75626 2.71744 2.69597 2.70680 2.70656 2.87061 2.62941 2.06391 2.62668 2.06607 2.63319 2.06563 2.68886 2.06672 2.04704 2.02574 2.08041 2.17703 2.14971 2.05037 2.08311 2.17991 2.05443 2.04884 2.10570 2.07025 2.10723 2.05674 2.10187 2.12458 2.06953 2.11144 2.10221 2.10873 2.04858 2.12588 1.84117 1.87190 1.93812 1.87185 1.93879 1.99392 2.07365 2.05091 2.15862 2.06597 2.13173 2.08549 0.00007 3.14155 0.00027 -3.14137 -0.00019 3.14152 3.14155 0.00007 -3.14102 -0.00002 0.00041 3.14141 0.00010 -3.14154 -3.14132 0.00022 3.14159 -0.00003 -0.00011 3.14145 -0.00048 3.14129 3.14116 -0.00026 2.12311 -2.11682 0.00337 -1.01852 1.02473 -3.13827 3.14134 -0.00043 0.00033 -3.14144 3.14150 -0.00026 -0.00005 3.14138 -0.00004 -3.14153 3.14159 0.00009 -3.14153 -0.00003 0.00023 -3.14146 -0.00010 0.00029 0.00028 -0.00172 0.00089 0.00002 0.00039 0.00009 -0.00005 0.00035 0.00004 0.00015 -0.00053 0.00011 -0.00009 -0.00025 -0.00015 0.00020 0.00001 -0.00026 -0.00016 0.00036 -0.00006 -0.00013 0.00019 -0.00011 0.00006 0.00005 -0.00046 0.00004 0.00043 -0.00012 -0.00004 0.00016 0.00012 -0.00014 0.00002 -0.00014 0.00018 -0.00005 0.00003 0.00002 -0.00005 0.00016 0.00007 -0.00031 0.00007 -0.00031 0.00032 -0.00034 -0.00007 0.00040 -0.00022 0.00003 0.00019 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 0.00010 -0.00008 0.00001 0.00010 -0.00008 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 -0.00054 0.00099 0.00099 -0.00011 0.00143 -0.00028 0.00003 0.00061 -0.00039 -0.00054 -0.00015 -0.00036 -0.00231 -0.00022 -0.00002 -0.00024 -0.00004 -0.00011 0.00008 -0.00075 -0.00009 -0.00030 -0.00015 -0.00005 0.00020 -0.00012 0.00011 0.00001 0.00068 -0.00050 -0.00019 -0.00009 -0.00040 0.00048 -0.00060 0.00042 0.00018 -0.00060 0.00041 0.00019 0.00010 0.00030 -0.00040 -0.00028 -0.00013 0.00008 -0.00013 0.00010 0.00030 -0.00091 -0.00026 0.00117 -0.00065 0.00002 0.00063 -0.00002 -0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00008 0.00004 0.00037 0.00014 0.00026 0.00027 0.00004 0.00016 0.00000 0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00052 0.00050 -0.00296 0.00147 0.00020 0.00083 0.00015 0.00003 0.00118 0.00015 0.00061 -0.00051 0.00044 -0.00031 -0.00037 -0.00045 0.00064 -0.00001 -0.00040 -0.00047 0.00185 -0.00038 -0.00040 0.00078 -0.00043 0.00019 0.00024 -0.00234 0.00049 0.00186 -0.00043 0.00006 0.00037 0.00094 -0.00104 0.00010 -0.00042 0.00101 -0.00058 0.00025 -0.00007 -0.00018 -0.00032 0.00046 -0.00130 0.00040 -0.00131 0.00201 -0.00106 -0.00011 0.00117 -0.00084 0.00003 0.00081 0.00001 0.00005 -0.00011 0.00005 0.00007 0.00003 -0.00001 -0.00005 -0.00017 -0.00005 -0.00009 0.00003 0.00005 0.00004 -0.00004 -0.00005 -0.00001 0.00000 0.00003 0.00004 0.00012 0.00027 -0.00004 0.00011 0.00286 0.00081 0.00179 0.00301 0.00096 0.00194 0.00008 -0.00007 -0.00003 -0.00018 0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 0.00000 0.00000 -0.00051 0.00152 0.00149 -0.00308 0.00290 -0.00008 0.00087 0.00076 -0.00037 0.00064 0.00001 0.00026 -0.00283 0.00022 -0.00032 -0.00061 -0.00049 0.00053 0.00007 -0.00115 -0.00056 0.00155 -0.00053 -0.00045 0.00098 -0.00055 0.00030 0.00025 -0.00166 -0.00001 0.00167 -0.00052 -0.00033 0.00085 0.00034 -0.00062 0.00028 -0.00102 0.00141 -0.00039 0.00035 0.00023 -0.00058 -0.00060 0.00033 -0.00122 0.00027 -0.00121 0.00230 -0.00197 -0.00038 0.00235 -0.00149 0.00005 0.00144 0.00000 0.00004 -0.00008 -0.00002 0.00006 0.00002 0.00000 -0.00004 -0.00016 -0.00004 -0.00009 0.00002 0.00004 0.00002 -0.00003 -0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00009 0.00021 0.00004 0.00016 0.00323 0.00095 0.00205 0.00328 0.00100 0.00211 0.00008 -0.00004 -0.00003 -0.00015 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 3.68952 2.69109 2.69096 2.63376 2.65055 2.61509 2.52920 2.75702 2.71708 2.69661 2.70680 2.70681 2.86779 2.62963 2.06359 2.62607 2.06558 2.63372 2.06569 2.68771 2.06616 2.04859 2.02522 2.07996 2.17800 2.14916 2.05067 2.08336 2.17825 2.05442 2.05051 2.10519 2.06992 2.10808 2.05707 2.10125 2.12486 2.06851 2.11285 2.10182 2.10908 2.04880 2.12530 1.84057 1.87224 1.93690 1.87212 1.93757 1.99622 2.07168 2.05054 2.16097 2.06448 2.13178 2.08693 0.00007 3.14159 0.00019 -3.14138 -0.00013 3.14154 3.14156 0.00004 -3.14118 -0.00007 0.00031 3.14143 0.00014 -3.14152 -3.14135 0.00017 3.14158 -0.00004 -0.00008 3.14148 -0.00038 3.14150 3.14120 -0.00010 2.12634 -2.11587 0.00542 -1.01524 1.02574 -3.13616 3.14142 -0.00047 0.00030 -3.14159 3.14151 -0.00029 -0.00001 3.14137 -0.00005 -3.14155 3.14157 0.00008 -3.14155 -0.00006 0.00024 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001718 0.000248 0.004297 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.586704e-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 1 2 3 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 15 16 10 14 14 14 15 8 9 8 10 12 13 11 14 11 17 15 18 16 19 16 20 1.9527 1.4233 1.4232 1.3954 1.4011 1.3839 1.3379 1.4586 1.438 1.4266 1.4324 1.4322 1.5191 1.3914 1.0922 1.39 1.0933 1.3934 1.0931 1.4229 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0017|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002 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 8 8 8 10 6 6 7 6 6 11 1 1 7 9 9 10 7 7 15 8 8 16 2 2 2 3 3 4 5 5 12 13 13 15 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 10 12 12 7 13 13 11 14 14 7 11 11 10 17 17 15 18 18 16 19 19 3 4 9 4 9 9 12 16 16 15 20 20 117.2867 116.0666 119.1989 124.7345 123.1692 117.4774 119.3534 124.8999 117.7103 117.3898 120.648 118.6168 120.7352 117.8423 120.4281 121.7296 118.5754 120.9767 120.448 120.8211 117.3747 121.8042 105.4913 107.2522 111.0462 107.2492 111.0843 114.2432 118.8113 117.5086 123.6801 118.3712 122.1391 119.4897 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 9 9 8 8 10 10 12 12 8 8 12 12 8 8 10 10 6 6 7 7 6 6 14 14 6 6 6 11 11 11 1 1 7 7 7 7 18 18 8 8 19 19 5 5 12 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 7 13 11 14 6 13 6 13 1 11 1 11 15 18 15 18 16 19 16 19 10 17 10 17 2 3 4 2 3 4 9 17 9 17 5 16 5 16 15 20 15 20 13 20 13 0.0041 179.9978 0.0155 -179.987 -0.0109 179.9956 179.9978 0.0043 -179.9674 -0.0014 0.0233 179.9894 0.0059 -179.9969 -179.9846 0.0127 179.9999 -0.0019 -0.0061 179.992 -0.0273 179.9826 179.9753 -0.0149 121.6455 -121.2848 0.1929 -58.3568 58.7129 -179.8094 179.9854 -0.0246 0.0187 -179.9913 179.9945 -0.015 -0.0028 179.9877 -0.0021 -179.9967 179.9998 0.0053 -179.9961 -0.0015 0.0132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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-0.04333 -0.07931 -0.00262 0.07961 0.33188 -0.50038 1.03636 -0.19823 0.17283 -0.31725 0.09102 -0.82167 -0.29972 -0.00001 0.00083 -0.03650 0.03409 -0.01992 0.01839 -0.00862 0.00733 0.00254 0.00452 -0.00998 -0.00060 0.00181 0.01019 0.01165 0.00030 0.00000 0.00025 -0.00087 -0.00181 -0.00015 -0.00007 -0.00003 -0.00023 0.00062 0.00068 0.00292 0.00034 0.00054 -0.00120 -0.00063 0.00041 0.00234 0.00135 -0.00076 0.00194 0.02081 -0.00007 0.00877 0.00150 -0.00346 0.00726 0.00291 -0.01301 0.00698 0.00067 0.01792 -0.00860 0.01292 -0.01811 0.00050 0.00001 -0.00081 0.02347 0.03206 0.05444 -0.00002 0.04429 -0.04753 -0.00006 -0.06203 0.12509 0.00126 -0.02228 0.06468 0.00000 -0.03481 0.04372 0.00001 -0.00001 -0.10037 -0.00014 0.00443 -0.00002 -0.00001 0.02842 0.00006 0.00001 -0.00002 -0.01753 -0.00005 -0.00008 0.01584 0.14791 -0.01081 -0.61549 0.15281 -0.00044 -0.53192 0.38806 0.00047 0.13136 0.34073 -0.09609 0.67090 0.01268 -0.28725 -0.96777 0.08784 -0.13615 0.36348 -0.00209 0.62047 -0.00071 -0.53475 -0.32495 -0.00034 1.51293 -0.08192 0.77711 -0.35900 -0.00669 0.00059 -0.26155 -0.01020 2.01410 0.52892 -0.17048 0.63263 0.03958 -0.95571 -0.81689 -0.71844 -0.00226 0.00074 0.35057 -0.00095 -0.67506 -0.24838 -0.13038 0.00023 1.43785 -0.34083 -1.20002 -0.52768 -2.09615 0.01614 -1.79864 0.11046 -1.07313 -1.14040 -0.95377 -0.00516 0.25249 -0.84589 -0.24619 0.00046 -0.00140 -0.56823 -1.23583 0.26194 -0.31546 0.62591 0.00306 0.28035 0.35154 0.19223 0.02258 0.01393 0.30951 -2.43647 1.40296 -2.75755 0.72289 -1.20477 0.65248 -0.27462 2.78189 0.60017 0.00022 0.14722 0.14250 -0.18287 -0.12154 -0.08316 0.03901 -0.09130 -0.05984 -0.04844 0.11609 -0.02689 0.01726 -0.05490 -0.03805 -0.04452 -0.00002 0.00953 -0.00658 0.02010 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21506 0.80088 1.35375 0.96394 1.35193 0.49735 0.18540 0.52880 0.01725 0.00648 0.01419 1.13095 0.86129 1.02817 0.89671 1.33474 1.35946 1.25297 0.43583 0.45824 0.37797 1.13095 0.86129 1.02817 0.89673 1.33493 1.38746 1.22480 0.43599 0.47959 0.35639 1.13095 0.86125 1.03095 0.89122 1.39111 1.14288 1.41205 0.46843 0.29616 0.49053 1.13092 0.86135 1.02530 0.90562 1.12698 1.43128 1.38797 0.30883 0.48459 0.49214 1.15973 0.83028 0.88638 0.76688 0.94958 1.15759 0.82448 -0.08137 0.22731 0.26805 1.17431 0.81380 0.75633 0.39519 0.92835 0.90845 0.79065 -0.19746 -0.28428 0.19237 1.17434 0.81381 0.76302 0.41275 0.86981 0.92348 0.80034 0.10376 0.05737 0.21415 1.17429 0.81408 0.76669 0.37283 0.88019 0.90588 0.81988 -0.04307 0.12247 0.22659 1.17445 0.81383 0.74357 0.70609 0.95163 0.80430 0.80559 0.04658 -0.08718 0.27357 1.17432 0.81397 0.75397 0.51741 0.93716 0.92656 0.77503 0.05665 0.08335 0.20207 1.17426 0.81403 0.74576 0.56487 0.91085 0.94972 0.80066 0.10954 0.19391 0.24440 1.17439 0.81398 0.75872 0.53596 0.92882 0.94515 0.74021 -0.01962 0.16999 0.21062 1.17463 0.81377 0.82330 0.24100 0.92930 0.73067 0.72012 0.11059 0.09565 0.06910 1.17444 0.81392 0.78658 0.28311 0.71619 0.97871 0.82822 0.02106 -0.11823 0.18034 1.17434 0.81409 0.75302 0.55974 0.95157 0.91452 0.77332 0.09713 0.09821 0.23897 0.50654 0.21842 0.50462 0.21969 0.50875 0.20925 0.50894 0.21980 3.1758 0.7914 -0.0681 3.2736 -109.9425 -91.8718 -100.5723 -7.5541 0.6423 -0.7944 -9.1470 8.9238 0.2232 -7.5541 0.6423 -0.7944 -11.5949 -94.9628 11.2207 15.7723 -30.5633 3.5058 -6.9282 -33.8763 3.0855 -1.9787 -3896.1060 -1612.8093 -183.9235 -111.4060 8.1016 -91.8563 55.8511 1.9898 74.1553 -815.6909 -642.2633 -332.0612 15.7784 5.3180 -13.2962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.01131279999987 AuxInfo=1/0/N:16,13,12,11,15,7,10,8,9,14,1,5,2,3,4,6/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:20BrFFFFN2C3C3C3C3C3C3C3CC3C3HHHH/rB:;;;;;;s6s7;s6;s1s7;s9s10;s7;s8;s2s3s4s9;s5s12;s13s15;s11;s12;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.623465 0.000000 5.628052 2.265663 0.000000 6.628095 2.269510 2.269419 0.000000 5.453458 8.569664 8.569501 8.297749 0.000000 4.802740 3.442859 3.440846 2.715577 5.586487 0.000000 2.956962 4.997433 4.998535 5.063334 3.701634 2.500236 0.000000 4.288617 4.590222 4.589127 4.099178 4.204361 1.383887 1.458552 0.000000 4.225800 2.426125 2.426631 2.448522 6.358205 1.337938 2.795430 2.324412 0.000000 1.952679 4.274448 4.277603 4.866869 4.938811 2.850699 1.438009 2.457339 2.418447 0.000000 2.889917 2.973275 2.976975 3.746912 6.150661 2.456455 2.459493 2.792372 1.432249 1.391422 0.000000 3.285709 6.392481 6.393546 6.430865 2.402524 3.775699 1.426647 2.488561 4.219003 2.537915 3.792456 0.000000 5.452314 5.767994 5.765631 4.909208 3.682288 2.407500 2.495455 1.432375 3.621690 3.775076 4.224620 2.856676 0.000000 5.403152 1.423262 1.423204 1.395356 7.847655 2.446993 4.314319 3.715494 1.519062 3.792811 2.522040 5.738026 4.853351 0.000000 4.674581 7.210508 7.210182 6.898961 1.401076 4.186233 2.421644 2.803529 4.978349 3.774199 4.878014 1.389977 2.418781 6.457206 0.000000 5.623111 6.982498 6.980733 6.283229 2.414373 3.692296 2.862258 2.457351 4.780519 4.296935 5.092232 2.479961 1.393425 6.125328 1.422883 0.000000 3.005427 2.822755 2.828648 4.090835 7.098748 3.424194 3.461361 3.883214 2.197418 2.174242 1.092174 4.704720 5.315026 2.714904 5.878712 6.171156 0.000000 2.838996 6.962946 6.965059 7.252575 2.634709 4.688071 2.199151 3.490224 4.915197 2.819317 4.199325 1.093317 3.949585 6.416122 2.160462 3.462967 4.943843 0.000000 6.408834 5.851553 5.847946 4.632019 4.586880 2.586318 3.471125 2.164804 3.919589 4.621221 4.816582 3.949257 1.093083 4.889771 3.428680 2.177590 5.876910 5.042362 0.000000 6.671910 7.911178 7.908790 7.043946 2.624537 4.587032 3.954967 3.462415 5.760787 5.390402 6.163462 3.451173 2.181544 7.033841 2.180088 1.093663 7.247507 4.337110 2.551306 0.000000 0.4783665 0.2717008 0.1792758 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= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 5356 NPrTT= 28063 LenC2= 4818 LenP2D= 16687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.58D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -849.829026448339 -849.861792451127 -0.032766002788 -850.007708196069 -0.145915744942 -850.012984452991 -0.005276256921 -850.022566804745 -0.009582351754 -850.023798910911 -0.001232106165 -850.023903903818 -0.000104992907 -850.023914048633 -0.000010144815 -850.023914255534 -0.000000206901 -850.023914307711 -0.000000052177 -850.023914313862 -0.000000006150 -850.023914315126 -0.000000001265 -850.023914315154 -0.000000000028 -850.023914315146 0.000000000008 -850.023914315 14 8.384146721946e+02 -4.056093139171e+03 1.336624438038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746511. IVT= 106301 IEndB= 106301 NGot= 939524096 MDV= 836234001 LenX= 836234001 LenY= 836204999 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24944201e+00 3.11372409e-01 -2.68026126e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 9 9 9 9 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.004882896 0.017993268 -0.001615859 -0.021034535 0.040590809 0.059553612 -0.020921475 0.029413435 -0.065836935 0.004706870 -0.065908322 0.005911260 0.055725192 0.007495021 -0.000604539 0.004114800 -0.011170392 0.000997083 0.008412986 0.006547961 -0.000578499 -0.010902227 -0.014675259 0.001300196 0.001203245 0.003438180 -0.000350474 0.006771425 -0.005521292 0.000537420 -0.020574067 -0.003823834 0.000312259 -0.010077684 0.009995944 -0.000910386 -0.020909370 -0.001380083 0.000102026 0.035056451 -0.000494984 0.000093987 -0.035403768 -0.015895986 0.001346424 0.014890563 0.002083328 -0.000160040 0.000968956 -0.000209755 0.000026752 0.001760318 -0.000976957 0.000095258 -0.000894264 0.001966668 -0.000172351 0.002223687 0.000532248 -0.000047194 0.065908322 0.019969714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.045819464373 -850.045865153390 -0.000045689018 -850.045866077887 -0.000000924497 -850.045891997500 -0.000025919612 -850.045895439069 -0.000003441569 -850.045895479809 -0.000000040741 -850.045895500311 -0.000000020501 -850.045895502403 -0.000000002092 -850.045895502426 -0.000000000023 -850.045895502425 0.000000000001 -850.045895502 10 8.374336726299e+02 -4.026215405213e+03 1.322367051388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746511. IVT= 106301 IEndB= 106301 NGot= 939524096 MDV= 836234001 LenX= 836234001 LenY= 836204999 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= 14365 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.314993 -24.311567 -24.311556 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-0.00040 -0.04133 0.02836 0.06914 0.02457 -0.00480 0.07226 -0.03624 -0.07890 0.06178 -0.04067 -0.05134 -0.00014 -0.00494 -0.00132 0.10377 -0.00167 0.00050 0.05329 0.06996 0.00013 -0.01945 0.00623 0.00043 0.04709 0.02099 -0.00137 -0.12044 0.04394 0.02737 0.00028 -0.06364 -0.10747 -0.04209 0.00007 -0.03385 0.00027 0.00001 -0.00535 -0.05769 -0.04534 -0.00005 0.06076 0.01286 0.04616 -0.05087 0.10053 0.00062 -0.05755 0.01964 -0.10303 -0.04947 -0.02123 -0.00048 -0.02815 0.02721 -0.09536 0.00013 -0.00113 0.02176 -0.28097 -0.04397 0.17725 0.00153 0.00189 -0.15389 -0.00857 0.06035 -0.04369 0.00020 0.33871 0.24792 -0.33652 1.01112 -0.30085 0.30808 0.32902 0.07717 -0.83656 -0.24146 0.00001 -0.00177 -0.02403 0.02778 -0.02158 0.01903 -0.00877 0.00671 0.00256 0.00359 0.00925 -0.00070 0.00343 0.01060 0.01176 0.00020 0.00000 0.00012 -0.00013 -0.00126 -0.00018 -0.00005 -0.00003 0.00005 0.00057 0.00076 0.00279 0.00037 0.00056 -0.00114 -0.00065 0.00042 0.00222 -0.00079 0.00168 0.00155 0.01792 0.00698 0.00002 0.00058 -0.00454 0.00549 0.00591 -0.01309 0.00435 0.00193 0.01698 -0.01172 0.00901 -0.02253 0.00634 0.00004 0.00216 0.02661 0.02604 -0.05809 0.04367 0.00024 -0.07026 0.00024 -0.10819 -0.08153 0.00000 -0.01971 0.06890 0.00005 -0.03245 0.04912 -0.00009 0.00005 -0.08757 0.00000 0.00457 -0.00004 -0.00001 0.02699 0.00000 -0.00001 0.00000 -0.01616 0.00002 0.00000 0.37172 0.29100 0.03979 -0.00280 -0.13058 -0.04843 -0.00025 -0.00697 -0.70377 0.39364 0.27785 0.02582 -0.26647 0.58592 -0.45338 -0.92460 -0.11939 -0.13853 -0.26319 -0.00141 0.14643 -0.01147 0.91257 -0.69105 0.01401 1.29070 0.55599 0.00152 0.24921 0.37409 0.00909 -0.38057 0.18374 -0.02370 -1.78667 1.16083 0.68712 0.00566 -0.64256 -0.65160 -0.90753 -0.00218 0.26530 -0.00435 0.00007 -0.42106 -0.05306 -0.39814 -0.00069 1.43630 0.37741 -1.27756 -0.27058 1.98654 0.01950 -1.68021 0.73505 -1.21247 -1.02161 -0.68882 -0.02062 0.49466 -0.96890 -0.31159 0.00075 -0.00002 -1.08937 0.85079 -0.12862 -0.25069 0.01202 0.70055 0.19656 0.24180 0.10981 0.01508 0.00099 -1.68986 -2.10088 0.78312 -2.54058 0.69303 -1.58797 -0.68174 -0.27135 2.79378 0.40067 0.00085 0.14127 -0.01547 -0.14346 -0.11294 -0.08764 0.03876 -0.08747 -0.06235 -0.04456 -0.11602 -0.02556 0.00613 -0.06034 -0.03914 -0.04178 -0.00003 0.00831 -0.02207 0.01431 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21654 0.79488 1.35326 0.95066 1.35204 0.50683 0.19205 0.53577 0.01742 0.00644 0.01479 1.13104 0.86124 1.03107 0.91419 1.34689 1.33459 1.22392 0.45710 0.46535 0.39850 1.13104 0.86124 1.03108 0.91423 1.34736 1.37139 1.18664 0.45742 0.48619 0.37728 1.13103 0.86120 1.03410 0.90690 1.40421 1.10173 1.40368 0.47809 0.31590 0.49355 1.13099 0.86131 1.02739 0.91631 1.09967 1.42473 1.39113 0.33895 0.49243 0.50344 1.15977 0.83023 0.88952 0.77449 0.94626 1.14789 0.82565 -0.07633 0.22081 0.26780 1.17434 0.81382 0.75563 0.41928 0.92366 0.89892 0.78846 -0.19294 -0.29506 0.19721 1.17436 0.81383 0.76360 0.41545 0.87068 0.91600 0.79702 0.09249 0.06695 0.21595 1.17431 0.81409 0.76833 0.36187 0.87462 0.90474 0.82083 -0.08850 0.11814 0.22945 1.17452 0.81384 0.74434 0.72031 0.94229 0.78525 0.79555 0.05112 -0.05978 0.26841 1.17434 0.81399 0.75556 0.51933 0.93329 0.92496 0.77058 0.06410 0.07179 0.20395 1.17429 0.81403 0.74735 0.57234 0.90628 0.94936 0.79200 0.10284 0.18943 0.24064 1.17441 0.81399 0.75862 0.54827 0.91976 0.94690 0.73862 -0.01590 0.16764 0.21400 1.17488 0.81368 0.81358 0.35318 0.89799 0.69688 0.68774 0.10705 0.08826 0.06771 1.17454 0.81393 0.78348 0.33238 0.69099 0.96874 0.82205 0.01634 -0.12076 0.18934 1.17436 0.81411 0.75343 0.56725 0.94293 0.91516 0.76762 0.09943 0.08930 0.23842 0.50614 0.21347 0.50394 0.21622 0.50916 0.20723 0.50743 0.22100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br F F F F N C C C C C C C C C C H H H H 0.059308 -0.163901 -0.163847 -0.130392 -0.186344 0.013916 0.516688 -0.126332 0.022116 -0.235853 -0.231893 -0.488566 -0.266322 0.299043 0.328973 -0.361996 0.280392 0.279835 0.283603 0.271576 0.00000 1.14758639e+00 2.32165208e-01 -1.96255991e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9169 0.5901 -0.0499 2.9764 -112.2427 -91.8806 -101.1633 -7.2609 0.6155 -0.8447 -10.4805 9.8816 0.5989 -7.2609 0.6155 -0.8447 -20.9024 -96.9059 11.4382 16.7552 -33.1299 3.7365 -6.2647 -34.7592 3.0705 -1.9970 -4003.7255 -1651.7181 -194.5126 -100.9803 7.1866 -86.6643 56.3917 1.2913 75.6255 -828.3600 -655.5343 -342.1039 15.6408 5.2719 -11.0958 0 -850.0458955 9.466E-9 5.356E-4 -7.7919651,7.3467162,0.4452489,-5.3983249,0.4575887,-0.6280495 C01 [X(C10H4Br1F4N1)] 1.1475864 0.2321652 -0.0196256 @ -0.000007040 -0.000101886 0.000007588 0.000003055 0.000245059 0.000233907 0.000006773 0.000177225 -0.000262438 0.000273386 0.001692990 -0.000147066 0.000869943 0.000226038 -0.000023742 0.000448597 0.000114369 -0.000015204 -0.000286439 0.000233269 -0.000024701 0.000077638 -0.000288010 0.000028908 -0.001563764 0.000334477 -0.000032111 0.000011407 -0.000075728 0.000002515 0.000327488 0.000159097 -0.000006578 0.000706932 0.000218759 -0.000020274 -0.000209184 0.000093809 -0.000008718 0.000322399 -0.002393026 0.000220628 -0.001668511 -0.000351903 0.000023574 0.000776556 -0.000032875 0.000001850 0.000008897 -0.000116094 0.000017430 0.000044686 -0.000180084 0.000010787 0.000026192 -0.000025498 0.000002505 -0.000169012 0.000070009 -0.000008861 290.01131279999987 AuxInfo=1/0/N:16,13,12,11,15,7,10,8,9,14,1,5,2,3,4,6/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:20BrFFFFN2C3C3C3C3C3C3C3CC3C3HHHH/rB:;;;;;;s6s7;s6;s1s7;s9s10;s7;s8;s2s3s4s9;s5s12;s13s15;s11;s12;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000285541 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H4BrF4N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.01131279999987 0 1 AuxInfo=1/0/N:16,13,12,11,15,7,10,8,9,14,1,5,2,3,4,6/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:20BrFFFFN2C3C3C3C3C3C3C3CC3C3HHHH/rB:;;;;;;s6s7;s6;s1s7;s9s10;s7;s8;s2s3s4s9;s5s12;s13s15;s11;s12;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30186.inp" -scrdir="/scratch/" chk=000285541-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 000285541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 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 3 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002386 0.000536 0.008413 0.002634 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.521881e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.3687823000 169 395 169 57 57 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.01131279999987 AuxInfo=1/0/N:16,13,12,11,15,7,10,8,9,14,1,5,2,3,4,6/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:20BrFFFFN2C3C3C3C3C3C3C3CC3C3HHHH/rB:;;;;;;s6s7;s6;s1s7;s9s10;s7;s8;s2s3s4s9;s5s12;s13s15;s11;s12;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.623466 0.000000 5.628052 2.265662 0.000000 6.628095 2.269510 2.269419 0.000000 5.453458 8.569663 8.569501 8.297749 0.000000 4.802741 3.442858 3.440846 2.715577 5.586488 0.000000 2.956962 4.997433 4.998535 5.063335 3.701634 2.500236 0.000000 4.288617 4.590222 4.589127 4.099178 4.204361 1.383887 1.458552 0.000000 4.225800 2.426125 2.426631 2.448522 6.358205 1.337937 2.795430 2.324411 0.000000 1.952679 4.274448 4.277604 4.866870 4.938811 2.850699 1.438009 2.457339 2.418447 0.000000 2.889917 2.973275 2.976975 3.746912 6.150660 2.456455 2.459493 2.792372 1.432249 1.391422 0.000000 3.285710 6.392481 6.393546 6.430865 2.402524 3.775699 1.426647 2.488561 4.219003 2.537915 3.792455 0.000000 5.452315 5.767993 5.765631 4.909208 3.682288 2.407500 2.495456 1.432376 3.621690 3.775077 4.224620 2.856676 0.000000 5.403152 1.423262 1.423204 1.395356 7.847655 2.446993 4.314319 3.715494 1.519063 3.792812 2.522040 5.738025 4.853351 0.000000 4.674581 7.210507 7.210182 6.898961 1.401076 4.186233 2.421644 2.803529 4.978349 3.774198 4.878014 1.389977 2.418781 6.457206 0.000000 5.623111 6.982498 6.980733 6.283230 2.414373 3.692297 2.862258 2.457352 4.780519 4.296935 5.092232 2.479961 1.393426 6.125329 1.422884 0.000000 3.005427 2.822756 2.828649 4.090836 7.098748 3.424194 3.461360 3.883214 2.197419 2.174242 1.092175 4.704720 5.315026 2.714904 5.878712 6.171156 0.000000 2.838996 6.962946 6.965059 7.252576 2.634710 4.688071 2.199151 3.490224 4.915197 2.819317 4.199325 1.093318 3.949586 6.416122 2.160462 3.462968 4.943843 0.000000 6.408834 5.851553 5.847946 4.632019 4.586880 2.586318 3.471126 2.164805 3.919588 4.621222 4.816582 3.949257 1.093083 4.889771 3.428680 2.177591 5.876910 5.042363 0.000000 6.671910 7.911178 7.908790 7.043947 2.624537 4.587032 3.954968 3.462415 5.760786 5.390402 6.163462 3.451173 2.181544 7.033840 2.180088 1.093663 7.247507 4.337110 2.551306 0.000000 C10H4BrF4N 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 0 290.01131279999987 AuxInfo=1/0/N:16,13,12,11,15,7,10,8,9,14,1,5,2,3,4,6/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:20BrFFFFN2C3C3C3C3C3C3C3CC3C3HHHH/rB:;;;;;;s6s7;s6;s1s7;s9s10;s7;s8;s2s3s4s9;s5s12;s13s15;s11;s12;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;; 0.4783664 0.2717008 0.1792758 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= 5356 NPrTT= 28063 LenC2= 4818 LenP2D= 16687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.58D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 164 164 164 164 164 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -849.845619840873 -849.854619600333 -0.008999759460 -850.028910393642 -0.174290793308 -850.034531959835 -0.005621566193 -850.043771316997 -0.009239357162 -850.045737994994 -0.001966677997 -850.045852848503 -0.000114853510 -850.045867843099 -0.000014994595 -850.045868560835 -0.000000717736 -850.045868629169 -0.000000068334 -850.045868641794 -0.000000012625 -850.045868643711 -0.000000001917 -850.045868643851 -0.000000000140 -850.045868643870 -0.000000000018 -850.045868644 14 8.374337432721e+02 -4.026215685262e+03 1.322367291046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746783. IVT= 106573 IEndB= 106573 NGot= 939524096 MDV= 836233729 LenX= 836233729 LenY= 836204727 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105646554. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 1.01D-14 1.59D-09 XBig12= 5.12D+02 1.55D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.01D-14 1.59D-09 XBig12= 1.35D+02 1.83D+00. 60 vectors produced by pass 2 Test12= 1.01D-14 1.59D-09 XBig12= 9.09D-01 1.24D-01. 60 vectors produced by pass 3 Test12= 1.01D-14 1.59D-09 XBig12= 1.18D-03 4.04D-03. 58 vectors produced by pass 4 Test12= 1.01D-14 1.59D-09 XBig12= 3.31D-07 5.58D-05. 17 vectors produced by pass 5 Test12= 1.01D-14 1.59D-09 XBig12= 6.76D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.59D-09 XBig12= 1.65D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.033 11.727 170.523 0.011 -0.003 55.065 388.873 22.929 359.297 0.029 -0.020 86.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.900S 2018-03-28T20:59:57.000+02:00 -24.31500 -24.31156 -24.31156 -24.30415 -14.04669 -10.16434 -10.02860 -10.01160 -10.00047 -9.98952 -9.97917 -9.96530 -9.95593 -9.95346 -9.95243 -1.19901 -1.13506 -1.12438 -1.11764 -0.92198 -0.82992 -0.81247 -0.75595 -0.74324 -0.72145 -0.67569 -0.62960 -0.60299 -0.58273 -0.53838 -0.53671 -0.52554 -0.51382 -0.50736 -0.47631 -0.46886 -0.43629 -0.42964 -0.42886 -0.41016 -0.40597 -0.39941 -0.39635 -0.39315 -0.37696 -0.37016 -0.36580 -0.35534 -0.35199 -0.34321 -0.33993 -0.33458 -0.28838 -0.28199 -0.26997 -0.25304 -0.24720 -0.12979 -0.10018 -0.07962 -0.06052 -0.01632 0.02242 0.02542 0.02782 0.03825 0.03966 0.04350 0.06425 0.09538 0.09631 0.10932 0.12865 0.13479 0.14260 0.14772 0.15710 0.19082 0.19875 0.20640 0.23304 0.23539 0.24387 0.25721 0.25806 0.28317 0.28865 0.28974 0.30239 0.30612 0.31804 0.32738 0.32860 0.33502 0.34988 0.35034 0.35178 0.35746 0.36975 0.37207 0.38297 0.40269 0.42424 0.42871 0.43391 0.43583 0.44419 0.45932 0.47802 0.49546 0.50071 0.52166 0.54946 0.58110 0.60312 0.61895 0.63905 0.64222 0.65073 0.70930 0.73911 0.76288 0.76413 0.77249 0.81141 0.83934 0.86678 0.87134 0.88847 0.90283 0.92153 0.93677 0.95105 0.95565 0.96606 1.00359 1.01336 1.02294 1.07687 1.08339 1.08753 1.11636 1.16283 1.17864 1.18623 1.27637 1.31087 1.39631 1.41971 1.75042 1.86687 1.91290 2.18289 8.12783 22.19584 22.35678 22.41953 22.49619 22.51186 22.56256 22.62085 22.64918 22.70158 22.73327 31.51152 52.88413 52.93190 52.96314 53.05348 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 Br F F F F N C C C C C C C C C C H H H H 0.059295 -0.163913 -0.163858 -0.130401 -0.186374 0.013794 0.516787 -0.126207 0.022295 -0.235937 -0.232003 -0.488721 -0.266336 0.299064 0.329069 -0.362007 0.280419 0.279857 0.283608 0.271569 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br F F F F N C C C C C C C C C C 0.059295 -0.163913 -0.163858 -0.130401 -0.186374 0.013794 0.516787 -0.126207 0.022295 -0.235937 0.048416 -0.208864 0.017272 0.299064 0.329069 -0.090438 0.00000 -1.17048377e+00 3.18751059e-02 8.48358018e-05 1.82033120e+02 1.17273203e+01 1.70523020e+02 1.06387324e-02 -2.91189608e-03 5.50651810e+01 -23.1025 -6.3986 -6.1173 0.0004 0.0009 0.0010 5.6883 57.9184 99.3337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.0583 57.9108 99.3320 110.4764 133.5298 155.2103 195.4235 246.8607 255.3093 274.1677 302.1352 384.7863 392.7237 420.2344 452.0176 481.7396 485.8105 525.2427 535.6871 549.3988 625.0756 626.3357 680.1616 687.2885 764.2053 773.0257 796.3611 839.1833 877.6570 886.3832 900.5378 964.7045 974.4143 984.7852 1048.6877 1069.1371 1118.5431 1142.2228 1188.6950 1246.9086 1282.9861 1292.5619 1330.1253 1376.9889 1403.6877 1458.6215 1489.2000 1550.1141 1577.7250 1628.3230 3169.2418 3175.1982 3185.3312 3188.5508 17.6933 10.5121 6.9934 18.2625 16.5231 6.4060 6.3008 21.2066 14.3770 10.1587 12.4224 9.3098 9.0202 3.6649 8.8010 9.1050 9.7158 7.2701 3.6609 7.7213 6.5829 13.1818 8.2273 4.4053 10.4564 2.8395 6.6311 1.6563 1.5637 1.5080 7.5100 3.6966 1.3516 11.2954 7.8389 5.3505 1.6181 1.7086 2.2040 1.5802 3.1382 6.5252 4.0599 4.9185 5.5553 4.3851 4.3818 8.7639 9.1151 7.1611 1.0888 1.0925 1.0942 1.0988 0.0055 0.0208 0.0407 0.1313 0.1736 0.0909 0.1418 0.7614 0.5521 0.4499 0.6681 0.8121 0.8197 0.3813 1.0595 1.2450 1.3510 1.1817 0.6190 1.3731 1.5154 3.0468 2.2425 1.2260 3.5979 0.9997 2.4778 0.6872 0.7097 0.6981 3.5883 2.0269 0.7561 6.4541 5.0792 3.6034 1.1928 1.3134 1.8349 1.4476 3.0435 6.4232 4.2320 5.4947 6.4491 5.4969 5.7254 12.4072 13.3683 11.1869 6.4434 6.4896 6.5412 6.5818 0.1071 0.6064 0.1051 0.6668 0.0598 0.8820 4.5182 1.0244 3.2898 1.5477 4.4528 0.0957 0.0715 9.2191 4.6336 0.5001 25.6682 2.0019 1.6959 0.8717 5.9432 24.8425 20.5159 0.4354 29.2473 2.4465 16.4688 37.4926 3.7742 55.8205 81.5165 4.7111 1.8617 241.6964 204.2329 109.4434 10.6508 39.7048 180.9400 28.5319 80.7689 55.8831 42.7672 5.3914 44.9057 63.1259 142.5606 13.2775 14.1108 47.8729 0.0967 2.6273 1.3683 1.8963 35 9 9 9 9 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.10 -0.05 -0.46 -0.31 0.05 0.46 -0.30 0.00 0.00 0.48 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 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