Gaussian 09 GINC-KIMIK2028 CBGUSER 000273483 EM64L-G09RevD.01 13-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 258.03379999999987 0 1 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,15,1,5,6,2,3,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:23BrN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3s7;s7;s7;s1s9;s10;s11s12;s2s4s5;s3s4s6;s9;s10;s12;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15949.inp" -scrdir="/scratch/" chk=000273483.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 000273483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 12 12 13 11 8 14 8 15 14 15 14 20 21 15 22 23 8 9 10 11 16 12 17 13 13 18 19 1.9114 1.3704 1.3933 1.3692 1.3938 1.3852 1.3857 1.3753 1.0083 1.0082 1.3737 1.0077 1.0083 1.4847 1.4066 1.4054 1.3946 1.0963 1.3975 1.0945 1.3976 1.3982 1.0898 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 14 20 15 15 22 8 8 9 2 2 3 7 7 11 7 7 12 1 1 9 10 10 13 11 11 12 2 2 4 3 3 4 2 3 4 5 5 5 6 6 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 15 15 15 14 15 15 20 21 21 22 23 23 9 10 10 3 7 7 11 16 16 12 17 17 9 13 13 13 18 18 12 19 19 4 5 5 4 6 6 116.0353 116.0956 114.4925 119.8925 119.9774 118.6679 120.2301 120.0854 118.9433 119.8713 120.1401 119.9886 124.1505 117.8975 117.952 118.8534 119.9909 121.1551 120.0321 119.8144 120.1531 119.1395 119.0921 121.7684 120.454 119.8099 119.7361 118.9035 120.8538 120.2427 124.6433 117.5815 117.7608 124.5712 117.5643 117.8558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 15 15 8 8 15 15 14 14 20 20 21 21 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 17 17 1 1 9 9 10 10 18 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 14 14 8 8 15 15 14 14 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 7 4 5 2 7 4 6 2 5 3 6 2 4 2 4 3 4 3 4 2 3 2 3 11 16 11 16 12 17 12 17 1 13 1 13 13 18 13 18 12 19 12 19 11 19 11 19 -0.4612 179.5559 1.1369 -177.4516 -0.4666 179.5163 0.8647 -178.0378 -0.7797 177.8065 -0.2724 178.6272 -7.7164 173.5959 -173.7397 7.5725 -175.4548 5.5673 -5.4211 175.601 164.3701 -15.6139 -15.6371 164.3789 -179.9271 0.3374 0.0801 -179.6554 -179.9864 0.2442 0.0064 -179.7631 179.8858 -0.1046 -0.3819 179.6277 -0.0719 179.9871 179.6968 -0.2443 -179.9499 0.0487 0.0404 -179.9609 0.0489 -179.9498 179.99 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5139 LenP2D= 17503. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.88D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00591 0.01593 0.01693 0.01718 0.01857 0.01863 0.01931 0.02019 0.02023 0.02033 0.02040 0.02056 0.02067 0.02086 0.02099 0.02111 0.02116 0.02125 0.02136 0.05231 0.14223 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16022 0.18022 0.21969 0.23032 0.23527 0.24986 0.24993 0.25000 0.25000 0.25000 0.25009 0.25047 0.26998 0.34100 0.34287 0.34317 0.34713 0.34855 0.41362 0.41770 0.43827 0.44689 0.45103 0.45565 0.46018 0.46259 0.46269 0.46287 0.46347 0.47038 0.47862 0.48649 0.49809 0.50152 0.50701 0.55296 RFO step: Lambda=-3.70479940D-07. 1 2 3 0.00176835 0.00000168 0.00000000 0.00001466 0.00001464 0.00001464 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 3.72168 2.58767 2.60491 2.58663 2.60427 2.59036 2.59076 2.58867 1.92113 1.92125 2.58783 1.92123 1.92137 2.81318 2.68396 2.68044 2.65345 2.06485 2.66386 2.06616 2.66667 2.67558 2.06954 2.06693 2.00481 2.00645 1.98944 2.07609 2.08237 2.12473 2.08266 2.07587 2.12465 2.08703 2.10341 2.09274 2.17910 2.05118 2.05291 2.07516 2.07228 2.13575 2.09473 2.06524 2.12322 2.07636 2.07547 2.13136 2.10580 2.09745 2.07994 2.06659 2.10679 2.10980 2.19394 2.03976 2.04948 2.19263 2.04007 2.05048 0.00037 3.14144 -0.00042 -3.14109 -0.00008 -3.14115 -0.00021 3.14138 0.00017 3.14083 0.00017 -3.14141 -0.00135 3.14109 3.14125 0.00050 -3.14087 0.00072 -0.00040 3.14119 3.13977 -0.00231 -0.00191 3.13919 -3.14136 0.00065 0.00032 -3.14085 -3.14122 0.00059 0.00028 -3.14110 3.14050 -0.00068 -0.00153 3.14047 -0.00056 3.14099 3.14082 -0.00082 -3.14077 0.00076 0.00041 -3.14125 0.00022 -3.14131 -3.14133 0.00033 -0.00008 -0.00003 -0.00004 -0.00002 -0.00004 0.00004 0.00005 -0.00015 0.00000 0.00001 -0.00014 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00010 0.00001 0.00007 -0.00001 0.00006 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00009 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00010 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00008 0.00001 0.00003 -0.00004 0.00005 0.00006 -0.00011 -0.00001 -0.00002 0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00019 -0.00008 0.00002 -0.00006 0.00004 0.00017 0.00016 -0.00016 -0.00001 -0.00001 -0.00020 -0.00002 -0.00003 -0.00002 -0.00004 -0.00011 0.00028 -0.00001 0.00008 -0.00001 0.00008 -0.00009 -0.00005 -0.00001 -0.00007 -0.00005 -0.00024 0.00037 0.00035 -0.00048 0.00028 0.00036 -0.00052 0.00014 -0.00008 -0.00006 0.00010 0.00000 -0.00010 0.00028 0.00008 -0.00036 0.00003 0.00027 -0.00030 0.00029 0.00020 -0.00049 -0.00009 -0.00014 0.00022 0.00033 -0.00007 -0.00026 0.00015 -0.00007 -0.00004 0.00011 -0.00002 -0.00005 0.00011 -0.00007 -0.00001 -0.00031 -0.00018 0.00000 0.00017 -0.00051 0.00000 0.00030 -0.00009 0.00060 0.00076 0.00049 -0.00043 -0.00070 -0.00014 -0.00077 0.00050 -0.00013 0.00129 0.00113 0.00147 0.00130 0.00003 -0.00043 -0.00014 -0.00060 -0.00040 -0.00072 -0.00022 -0.00055 0.00056 0.00043 0.00104 0.00091 0.00031 0.00064 0.00065 0.00098 -0.00048 -0.00038 -0.00035 -0.00025 -0.00003 -0.00013 -0.00036 -0.00046 -0.00055 0.00001 -0.00009 0.00004 -0.00010 -0.00002 0.00003 -0.00020 0.00001 0.00002 -0.00013 0.00006 0.00005 0.00018 -0.00014 0.00008 0.00001 0.00005 0.00014 -0.00002 0.00009 -0.00004 0.00002 0.00012 0.00004 0.00002 -0.00015 0.00010 0.00016 -0.00025 0.00015 0.00015 -0.00030 -0.00005 0.00015 -0.00010 -0.00010 0.00004 0.00006 0.00018 -0.00001 -0.00018 0.00000 0.00005 -0.00005 -0.00002 0.00012 -0.00010 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00010 0.00007 -0.00017 0.00010 0.00006 -0.00016 -0.00074 0.00072 0.00065 -0.00084 0.00072 -0.00074 -0.00062 0.00101 -0.00056 0.00095 0.00054 -0.00110 0.00061 -0.00076 0.00066 -0.00071 -0.00085 0.00065 -0.00066 0.00084 -0.00004 0.00132 -0.00012 0.00123 -0.00019 0.00012 -0.00011 0.00020 0.00007 0.00027 -0.00002 0.00018 0.00025 0.00014 -0.00008 -0.00019 0.00012 0.00008 -0.00009 -0.00013 -0.00015 -0.00024 -0.00003 -0.00012 -0.00010 -0.00001 -0.00005 0.00004 -0.00075 -0.00007 -0.00008 -0.00003 -0.00006 0.00016 0.00019 -0.00035 0.00000 0.00002 -0.00034 0.00004 0.00002 0.00017 -0.00018 -0.00003 0.00029 0.00004 0.00022 -0.00004 0.00017 -0.00013 -0.00004 0.00012 -0.00004 -0.00003 -0.00038 0.00039 0.00043 -0.00081 0.00040 0.00047 -0.00087 0.00009 0.00007 -0.00016 0.00000 0.00004 -0.00004 0.00046 0.00008 -0.00054 0.00003 0.00032 -0.00034 0.00027 0.00031 -0.00059 -0.00007 -0.00017 0.00025 0.00033 -0.00006 -0.00027 0.00024 -0.00001 -0.00022 0.00020 0.00002 -0.00022 -0.00063 0.00065 0.00064 -0.00115 0.00054 -0.00074 -0.00045 0.00050 -0.00055 0.00125 0.00045 -0.00050 0.00137 -0.00027 0.00023 -0.00141 -0.00099 -0.00012 -0.00016 0.00071 0.00126 0.00245 0.00135 0.00254 -0.00016 -0.00031 -0.00025 -0.00040 -0.00034 -0.00046 -0.00025 -0.00037 0.00081 0.00057 0.00097 0.00072 0.00044 0.00072 0.00056 0.00085 -0.00062 -0.00062 -0.00038 -0.00037 -0.00013 -0.00014 -0.00041 -0.00042 3.72093 2.58760 2.60483 2.58660 2.60421 2.59052 2.59095 2.58831 1.92113 1.92127 2.58750 1.92127 1.92139 2.81335 2.68378 2.68041 2.65373 2.06489 2.66408 2.06613 2.66684 2.67545 2.06950 2.06705 2.00478 2.00642 1.98906 2.07647 2.08280 2.12391 2.08306 2.07634 2.12379 2.08712 2.10348 2.09258 2.17910 2.05121 2.05287 2.07562 2.07236 2.13521 2.09475 2.06556 2.12287 2.07663 2.07578 2.13077 2.10572 2.09728 2.08018 2.06692 2.10674 2.10953 2.19418 2.03975 2.04926 2.19283 2.04009 2.05026 -0.00026 -3.14110 0.00022 3.14095 0.00046 3.14130 -0.00066 -3.14131 -0.00039 -3.14111 0.00062 3.14127 0.00002 3.14082 3.14148 -0.00091 3.14133 0.00060 -0.00055 -3.14128 3.14103 0.00014 -0.00057 -3.14146 -3.14152 0.00035 0.00007 -3.14124 -3.14155 0.00013 0.00004 -3.14147 3.14131 -0.00011 -0.00057 3.14120 -0.00012 -3.14148 3.14138 0.00003 -3.14140 0.00014 0.00003 3.14156 0.00009 -3.14144 3.14145 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000040 0.007706 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.747948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 12 12 13 11 8 14 8 15 14 15 14 20 21 15 22 23 8 9 10 11 16 12 17 13 13 18 19 1.9694 1.3693 1.3785 1.3688 1.3781 1.3708 1.371 1.3699 1.0166 1.0167 1.3694 1.0167 1.0167 1.4887 1.4203 1.4184 1.4041 1.0927 1.4097 1.0934 1.4111 1.4159 1.0952 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 8 8 14 14 14 20 15 15 22 8 8 9 2 2 3 7 7 11 7 7 12 1 1 9 10 10 13 11 11 12 2 2 4 3 3 4 2 3 4 5 5 5 6 6 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 15 15 15 14 15 15 20 21 21 22 23 23 9 10 10 3 7 7 11 16 16 12 17 17 9 13 13 13 18 18 12 19 19 4 5 5 4 6 6 114.8674 114.9612 113.9864 118.951 119.3112 121.7378 119.3277 118.9386 121.7337 119.5782 120.5166 119.9052 124.8531 117.5237 117.6232 118.8979 118.7329 122.3692 120.0191 118.3295 121.6515 118.9666 118.9156 122.1178 120.6533 120.1751 119.1716 118.4067 120.7104 120.8829 125.7035 116.8698 117.4267 125.6285 116.8877 117.4839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 14 14 8 8 15 15 8 8 15 15 14 14 20 20 21 21 22 22 23 23 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 17 17 1 1 9 9 10 10 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 14 14 8 8 15 15 14 14 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 7 4 5 2 7 4 6 2 5 3 6 2 4 2 4 3 4 3 4 2 3 2 3 11 16 11 16 12 17 12 17 1 13 1 13 13 18 13 18 12 19 12 19 11 19 11 0.0212 -180.009 -0.024 180.0288 -0.0047 180.0255 -0.0122 -180.0124 0.0095 -180.0436 0.01 180.0102 -0.0773 179.971 179.9806 0.0289 180.0414 0.0412 -0.0228 -180.023 179.8957 -0.1323 -0.1097 -180.1376 -179.9868 0.0375 0.0185 -179.9572 -179.9784 0.0335 0.0163 -179.9718 179.9375 -0.0389 -0.0877 179.9359 -0.0321 -180.0347 179.9556 -0.047 -179.953 0.0433 0.0234 180.0196 0.0126 -179.9836 180.0152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.03379999999987 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,15,1,5,6,2,3,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:23BrN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3s7;s7;s7;s1s9;s10;s11s12;s2s4s5;s3s4s6;s9;s10;s12;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.561954 0.000000 5.458108 2.420647 0.000000 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21257 0.79107 1.20610 1.11650 1.35177 0.39226 0.31753 0.54792 0.02300 0.01503 0.02060 1.15970 0.83037 0.87917 0.74534 0.92201 1.10148 0.91758 -0.02540 0.27852 0.32081 1.15970 0.83037 0.87883 0.74736 0.97275 1.04957 0.91935 0.07163 0.17787 0.32318 1.15970 0.83043 0.88095 0.72877 1.10880 0.89690 0.93357 0.30347 -0.04681 0.32573 1.15907 0.83133 0.82571 0.71735 0.99014 0.97988 1.18855 0.17483 0.18427 0.52093 1.15906 0.83134 0.82519 0.71564 1.00356 0.96719 1.18994 0.17544 0.18544 0.52053 1.17434 0.81382 0.75894 0.43909 0.89930 0.93069 0.78778 -0.08736 -0.25051 0.20721 1.17447 0.81394 0.78322 0.35621 0.93246 0.85566 0.74646 -0.06052 0.15207 0.21340 1.17435 0.81391 0.75394 0.55152 0.90899 0.95819 0.76018 -0.02327 0.19507 0.20013 1.17436 0.81399 0.75435 0.55271 0.93922 0.93552 0.74735 0.07287 0.15067 0.21822 1.17445 0.81395 0.74586 0.66848 0.89167 0.84505 0.82618 -0.00696 -0.01953 0.27331 1.17438 0.81410 0.75611 0.50819 0.92616 0.93508 0.76211 -0.03418 0.13169 0.24242 1.17438 0.81406 0.75771 0.50752 0.95526 0.90152 0.76702 0.17059 -0.06093 0.21005 1.17448 0.81431 0.78522 0.23514 0.87413 0.86583 0.76847 0.17764 0.09270 0.18623 1.17448 0.81431 0.78521 0.23332 0.87761 0.86258 0.76833 0.22759 0.04060 0.18671 0.50600 0.20620 0.51058 0.21365 0.51755 0.24497 0.51422 0.23346 0.49238 0.17546 0.49295 0.17538 0.49285 0.17448 0.49174 0.17314 3.4589 -1.1587 -0.0692 3.6484 -82.4110 -77.1462 -100.2948 6.2975 2.1389 -2.1844 4.2063 9.4712 -13.6775 6.2975 2.1389 -2.1844 184.5153 -45.9184 1.1964 93.4711 -54.7116 2.8566 42.4827 -18.9312 -2.9851 -16.7793 -4516.4492 -1133.7648 -137.3896 271.6440 49.9179 297.3462 -41.9838 -5.1490 -12.1235 -781.0346 -886.5375 -273.1154 -44.9099 5.8291 75.6891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.03379999999987 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,15,1,5,6,2,3,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:23BrN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3s7;s7;s7;s1s9;s10;s11s12;s2s4s5;s3s4s6;s9;s10;s12;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.650168 0.000000 5.478741 2.427120 0.000000 7.890103 2.446336 2.445399 0.000000 8.966804 2.341700 4.104000 2.342080 0.000000 7.278580 4.105138 2.341260 2.342593 4.682488 0.000000 4.250621 2.444438 2.445254 4.245959 4.785960 4.786350 0.000000 5.426976 1.369338 1.368783 2.757286 3.563073 3.562853 1.488673 0.000000 2.920407 3.737249 2.824478 5.099261 6.046590 4.999989 1.420288 2.514100 0.000000 4.775446 2.841737 3.743494 5.113990 5.020433 6.054300 1.418427 2.524391 2.457225 0.000000 1.969426 4.876771 4.228437 6.467189 7.218165 6.379787 2.432348 3.794749 1.404143 2.806021 0.000000 4.247324 4.251329 4.894679 6.489291 6.404366 7.235751 2.449429 3.815388 2.831788 1.409653 2.428364 0.000000 2.925321 5.112477 5.106996 7.087098 7.400047 7.391785 2.841158 4.329818 2.463708 2.454980 1.411142 1.415857 0.000000 7.740673 1.378459 2.734200 1.370759 1.369863 3.555551 3.682756 2.315763 4.829838 4.219309 6.083750 5.628615 6.445719 0.000000 6.816146 2.735785 1.378119 1.370969 3.555576 1.369422 3.683651 2.316220 4.201910 4.840496 5.605499 6.103860 6.441711 2.299229 0.000000 3.049764 4.059038 2.443564 4.880263 6.229927 4.305967 2.168693 2.701435 1.092669 3.438467 2.192795 3.924226 3.462713 4.912898 3.766705 0.000000 5.868486 2.463805 4.067989 4.900419 4.332101 6.243198 2.163164 2.712154 3.436555 1.093366 3.899088 2.190921 3.454789 3.789358 4.928291 4.322685 0.000000 5.096787 4.900470 5.871383 7.260194 6.864724 8.202914 3.443515 4.698791 3.926926 2.176795 3.420302 1.095154 2.171544 6.267458 7.013555 5.019380 2.533921 0.000000 3.025215 6.182467 6.172808 8.180820 8.447848 8.433139 3.934909 5.423554 3.451579 3.449160 2.182695 2.188782 1.093774 7.526151 7.518695 4.366192 4.366759 2.511144 0.000000 9.103037 2.508142 4.675327 3.263922 1.016620 5.574655 4.854082 3.864548 6.213977 4.793527 7.254839 6.108337 7.240325 2.063559 4.360102 6.563984 3.939524 6.418244 8.239487 0.000000 9.805335 3.268209 4.692352 2.520689 1.016684 4.787484 5.692755 4.378418 6.890531 6.015036 8.116349 7.406614 8.368969 2.067313 3.875407 6.968209 5.347897 7.880966 9.427026 1.776107 0.000000 8.292589 4.694031 3.267818 2.521761 4.788115 1.016672 5.693340 4.378578 5.995007 6.900320 7.382185 8.135246 8.361849 3.876129 2.067075 5.321823 6.984259 9.068764 9.414021 5.757696 4.674735 0.000000 6.728890 4.676001 2.507707 3.264339 5.574515 1.016746 4.854064 3.863801 4.771393 6.217733 6.083140 7.269272 7.228167 4.359764 2.063136 3.912269 6.573163 8.295372 8.218227 6.415896 5.757039 1.776172 0.000000 0.9520870 0.1983458 0.1641492 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5141 LenP2D= 17528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 8.18D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 23 MxSgA2= 23. 1 Closed 1 1 1 -633.883780616269 -633.929578094200 -0.045797477932 -634.117939076521 -0.188360982321 -634.118495766643 -0.000556690122 -634.123933782906 -0.005438016264 -634.124758583509 -0.000824800602 -634.124817946853 -0.000059363344 -634.124823501053 -0.000005554200 -634.124824561355 -0.000001060302 -634.124824610033 -0.000000048678 -634.124824620734 -0.000000010701 -634.124824622185 -0.000000001451 -634.124824622350 -0.000000000165 -634.124824622368 -0.000000000019 -634.124824622357 0.000000000011 -634.124824622 15 6.224437641123e+02 -3.208909328476e+03 1.083951324022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.36082336e+00 -4.55855281e-01 -2.72391894e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012606679 0.015560944 0.002299470 0.010069746 -0.004962673 -0.000038357 0.008624864 0.007969052 0.000413257 -0.005760673 -0.000673090 -0.000374812 -0.006057694 0.007604560 0.002539180 -0.003643658 -0.008500311 -0.001823343 0.011640158 0.000826110 0.000322227 0.013764410 0.002260882 0.000697669 0.003367063 0.011096579 0.000752337 0.005992540 -0.011469136 -0.000641327 0.003838025 -0.002629977 -0.000334255 -0.000350432 -0.008867706 -0.001409578 -0.012479898 -0.002569505 -0.000467010 -0.010094911 0.011639678 -0.004570162 -0.006809064 -0.014427317 0.003709815 0.001122236 -0.002921579 -0.000673939 0.001664649 0.002369934 0.000614209 -0.001905674 -0.002937568 -0.000640422 -0.002252759 0.000547890 0.000077600 -0.007053358 -0.006317765 -0.000465571 0.008105807 0.004916105 -0.001091694 0.009230038 -0.002346275 0.001358546 -0.008404734 0.003831167 -0.000253841 0.015560944 0.006273775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.129780890365 -634.130077093779 -0.000296203414 -634.130077891799 -0.000000798021 -634.130078583830 -0.000000692030 -634.130079280896 -0.000000697067 -634.130079299521 -0.000000018624 -634.130079300652 -0.000000001131 -634.130079300856 -0.000000000205 -634.130079300893 -0.000000000037 -634.130079300906 -0.000000000013 -634.130079301 10 6.223364651841e+02 -3.208265870410e+03 1.083663416464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.026791 -14.026411 -14.000456 -13.998002 -13.997851 -10.016165 -10.016072 -9.985157 -9.962463 -9.926873 -9.923305 -9.918466 -9.916752 -9.911726 -0.950602 -0.881330 -0.854160 -0.807297 -0.796743 -0.788263 -0.746118 -0.699637 -0.670668 -0.619904 -0.609372 -0.558375 -0.550403 -0.529789 -0.507909 -0.482599 -0.458668 -0.454030 -0.431596 -0.414651 -0.409846 -0.408086 -0.386774 -0.375482 -0.352764 -0.341577 -0.324621 -0.314479 -0.312600 -0.311625 -0.271224 -0.250709 -0.234113 -0.223977 -0.218648 -0.216167 -0.214900 -0.214234 -0.089385 -0.049744 -0.043679 -0.035706 -0.014884 0.047047 0.053956 0.060022 0.062408 0.065993 0.070240 0.103222 0.110717 0.114501 0.114710 0.136137 0.145027 0.160486 0.164726 0.181899 0.189299 0.199008 0.206219 0.230910 0.238116 0.242050 0.257231 0.264126 0.271490 0.284535 0.291421 0.300114 0.316333 0.322417 0.331306 0.335185 0.341359 0.347821 0.351257 0.359955 0.368845 0.370359 0.386555 0.389008 0.396295 0.401319 0.410943 0.413700 0.430763 0.435565 0.443577 0.444772 0.449684 0.459316 0.492463 0.495234 0.508355 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0.12389 -0.04321 -0.17012 -0.09755 0.14392 0.00177 -0.09731 -0.37557 0.00006 0.00074 0.14114 0.04686 -0.07633 0.00092 -0.00009 0.27986 0.01818 0.00082 -0.05983 -0.00219 0.00004 -0.14818 0.29198 -0.01546 -0.23674 0.00242 0.81907 0.75474 -0.57341 0.35175 -1.68094 0.21100 0.96664 -0.16810 0.51394 -1.02667 -1.26573 -0.64214 -0.01134 -0.55634 0.15543 -0.24509 -0.13869 0.01419 0.09367 -0.06067 0.58083 -0.01917 -0.24884 -0.42700 0.55233 0.01377 -0.49267 0.21626 0.24193 -0.09639 -0.03202 0.04515 0.03369 -0.01628 0.01161 -0.00044 -0.00763 -0.00054 -0.01012 -0.01284 -0.00012 0.00097 -0.02544 -0.00215 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21400 0.78509 1.20430 1.10091 1.35550 0.40646 0.32175 0.56055 0.02336 0.01517 0.02200 1.15969 0.83035 0.87991 0.74181 0.92719 1.10091 0.92065 -0.03092 0.27524 0.32261 1.15969 0.83035 0.87947 0.74364 0.98001 1.04873 0.92118 0.06909 0.17362 0.32277 1.15967 0.83045 0.88030 0.71773 1.11155 0.90454 0.94144 0.29852 -0.05686 0.32654 1.15907 0.83134 0.82441 0.71968 0.98665 0.97476 1.19403 0.18137 0.18338 0.52636 1.15907 0.83134 0.82449 0.71960 0.99919 0.96281 1.19352 0.18319 0.18200 0.52537 1.17437 0.81383 0.75749 0.46455 0.89527 0.92612 0.78083 -0.07882 -0.25749 0.22243 1.17446 0.81394 0.78290 0.35090 0.93226 0.86016 0.74329 -0.06429 0.14862 0.21376 1.17437 0.81392 0.75482 0.56027 0.90453 0.96328 0.74974 -0.03295 0.19417 0.20337 1.17439 0.81400 0.75458 0.56235 0.93500 0.93758 0.73740 0.06472 0.15185 0.22259 1.17453 0.81395 0.74660 0.67955 0.87904 0.82465 0.81943 -0.00290 -0.01060 0.27399 1.17441 0.81412 0.75559 0.52201 0.91872 0.93208 0.75535 -0.02810 0.12523 0.24773 1.17441 0.81409 0.75817 0.52351 0.95186 0.89519 0.75951 0.16557 -0.06395 0.22266 1.17444 0.81427 0.78621 0.21842 0.88202 0.87515 0.77054 0.17613 0.09294 0.18521 1.17444 0.81427 0.78626 0.21682 0.88657 0.87089 0.77059 0.22963 0.03800 0.18521 0.50645 0.19974 0.51021 0.21068 0.51486 0.25093 0.51234 0.23561 0.48761 0.17777 0.48797 0.17754 0.48801 0.17753 0.48722 0.17602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br N N N N N C C C C C C C C C H H H H H H H H -0.009093 -0.127440 -0.128551 -0.113875 -0.581057 -0.580570 0.301422 0.044020 -0.285506 -0.354456 -0.198238 -0.217140 -0.201016 0.024664 0.027330 0.293807 0.279107 0.234209 0.252047 0.334626 0.334494 0.334458 0.336759 0.00000 1.41573843e+00 -5.27815427e-01 5.39305483e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5984 -1.3416 0.1371 3.8428 -83.0010 -77.3761 -101.3131 6.7461 0.2708 -0.2288 4.2290 9.8540 -14.0830 6.7461 0.2708 -0.2288 188.7975 -51.1405 20.5501 93.1761 -59.7942 8.7231 41.7373 -19.3371 7.0789 -2.8327 -4530.9702 -1171.2518 -122.4711 299.1191 -73.4454 313.9560 18.5331 -93.4943 26.1293 -798.6458 -900.9310 -287.5454 4.7818 -23.9451 84.3943 0 -634.1300793 6.426E-9 8.706E-5 3.1441928,7.3262073,-10.4704001,5.0155954,0.2013269,-0.1701132 C01 [X(C9H8Br1N5)] 1.4157384 -0.5278154 0.0539305 @ 0.000053875 -0.000067297 -0.000010274 0.000021420 0.000004107 0.000033079 0.000013810 0.000013276 0.000021903 0.000159714 0.000014228 0.000031633 -0.000159866 0.000228105 0.000042460 -0.000097217 -0.000265018 -0.000008218 -0.000035368 0.000061115 0.000004606 0.000081143 -0.000010593 -0.000029310 0.000144996 -0.000189538 -0.000010703 0.000108344 0.000046758 0.000024105 -0.000232448 0.000254275 -0.000006790 -0.000157713 -0.000026224 -0.000024002 0.000146699 -0.000074866 0.000007246 -0.000044568 -0.000112104 -0.000109039 -0.000080610 0.000101405 0.000009577 -0.000029654 0.000021182 0.000019179 -0.000031794 -0.000016882 -0.000019608 0.000026476 -0.000001868 0.000019196 -0.000027087 -0.000017262 0.000002469 0.000065376 -0.000027433 -0.000002582 0.000018494 -0.000068700 -0.000004780 0.000001964 0.000077024 0.000006801 0.000054014 0.000056310 0.000003054 258.03379999999987 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,15,1,5,6,2,3,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:23BrN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3s7;s7;s7;s1s9;s10;s11s12;s2s4s5;s3s4s6;s9;s10;s12;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000273483 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8BrN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.03379999999987 0 1 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,15,1,5,6,2,3,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:23BrN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3s7;s7;s7;s1s9;s10;s11s12;s2s4s5;s3s4s6;s9;s10;s12;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16389.inp" -scrdir="/scratch/" chk=000273483-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 000273483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 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| 0.000254 0.000088 0.009599 0.003220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.1358985947 167 387 167 52 52 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.03379999999987 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,15,1,5,6,2,3,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:23BrN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3s7;s7;s7;s1s9;s10;s11s12;s2s4s5;s3s4s6;s9;s10;s12;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.650169 0.000000 5.478741 2.427120 0.000000 7.890103 2.446336 2.445399 0.000000 8.966805 2.341700 4.104001 2.342080 0.000000 7.278580 4.105138 2.341260 2.342594 4.682488 0.000000 4.250621 2.444438 2.445255 4.245959 4.785960 4.786350 0.000000 5.426975 1.369338 1.368784 2.757286 3.563073 3.562854 1.488673 0.000000 2.920407 3.737249 2.824478 5.099261 6.046591 4.999989 1.420288 2.514100 0.000000 4.775446 2.841738 3.743494 5.113990 5.020434 6.054300 1.418427 2.524390 2.457224 0.000000 1.969426 4.876772 4.228437 6.467190 7.218166 6.379787 2.432348 3.794749 1.404143 2.806021 0.000000 4.247325 4.251329 4.894679 6.489291 6.404366 7.235750 2.449429 3.815387 2.831788 1.409653 2.428364 0.000000 2.925322 5.112477 5.106996 7.087098 7.400048 7.391785 2.841158 4.329818 2.463707 2.454980 1.411142 1.415857 0.000000 7.740673 1.378458 2.734200 1.370759 1.369863 3.555551 3.682756 2.315763 4.829839 4.219310 6.083750 5.628615 6.445719 0.000000 6.816147 2.735785 1.378120 1.370969 3.555576 1.369422 3.683652 2.316220 4.201911 4.840497 5.605500 6.103860 6.441712 2.299228 0.000000 3.049764 4.059038 2.443564 4.880263 6.229926 4.305966 2.168693 2.701435 1.092669 3.438467 2.192796 3.924226 3.462713 4.912898 3.766705 0.000000 5.868486 2.463805 4.067990 4.900418 4.332102 6.243198 2.163164 2.712154 3.436555 1.093367 3.899088 2.190921 3.454789 3.789358 4.928291 4.322685 0.000000 5.096787 4.900471 5.871382 7.260194 6.864724 8.202914 3.443515 4.698790 3.926925 2.176794 3.420301 1.095153 2.171543 6.267458 7.013555 5.019380 2.533921 0.000000 3.025215 6.182467 6.172808 8.180820 8.447848 8.433139 3.934909 5.423554 3.451578 3.449160 2.182695 2.188783 1.093774 7.526152 7.518695 4.366192 4.366760 2.511144 0.000000 9.103037 2.508142 4.675327 3.263922 1.016620 5.574655 4.854082 3.864548 6.213977 4.793527 7.254840 6.108337 7.240325 2.063559 4.360101 6.563984 3.939524 6.418244 8.239488 0.000000 9.805335 3.268208 4.692353 2.520688 1.016683 4.787484 5.692756 4.378418 6.890531 6.015037 8.116349 7.406614 8.368969 2.067313 3.875407 6.968209 5.347897 7.880966 9.427026 1.776107 0.000000 8.292589 4.694031 3.267817 2.521761 4.788114 1.016672 5.693340 4.378578 5.995008 6.900320 7.382185 8.135246 8.361849 3.876128 2.067075 5.321822 6.984259 9.068763 9.414021 5.757696 4.674734 0.000000 6.728891 4.676000 2.507707 3.264339 5.574515 1.016745 4.854064 3.863801 4.771394 6.217733 6.083141 7.269272 7.228168 4.359763 2.063136 3.912269 6.573163 8.295372 8.218228 6.415895 5.757038 1.776171 0.000000 C9H8BrN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.03379999999987 AuxInfo=1/0/N:12,10,13,9,7,11,8,14,15,1,5,6,2,3,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:23BrN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s2s3s7;s7;s7;s1s9;s10;s11s12;s2s4s5;s3s4s6;s9;s10;s12;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9520869 0.1983458 0.1641492 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= 5565 NPrTT= 28527 LenC2= 5141 LenP2D= 17528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 8.18D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 163 163 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -633.899593477612 -633.944255612320 -0.044662134708 -634.124338956497 -0.180083344177 -634.124244536123 0.000094420374 -634.129297451721 -0.005052915598 -634.130028612468 -0.000731160747 -634.130080236267 -0.000051623799 -634.130085072001 -0.000004835734 -634.130086083609 -0.000001011607 -634.130086121901 -0.000000038292 -634.130086128805 -0.000000006905 -634.130086130384 -0.000000001579 -634.130086130514 -0.000000000130 -634.130086130517 -0.000000000003 -634.130086131 14 6.223364587086e+02 -3.208265788566e+03 1.083663345133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777267. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 8.31D-15 1.39D-09 XBig12= 4.95D+02 1.23D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.31D-15 1.39D-09 XBig12= 1.24D+02 2.13D+00. 69 vectors produced by pass 2 Test12= 8.31D-15 1.39D-09 XBig12= 8.23D-01 1.95D-01. 69 vectors produced by pass 3 Test12= 8.31D-15 1.39D-09 XBig12= 8.30D-04 4.07D-03. 59 vectors produced by pass 4 Test12= 8.31D-15 1.39D-09 XBig12= 1.31D-07 4.25D-05. 13 vectors produced by pass 5 Test12= 8.31D-15 1.39D-09 XBig12= 1.62D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 8.31D-15 1.39D-09 XBig12= 1.62D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.365 4.016 178.261 -0.030 -0.004 56.079 411.655 24.968 384.745 -0.093 -0.033 82.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.600S 2018-03-13T07:30:41.000+01:00 -14.02679 -14.02641 -14.00045 -13.99800 -13.99785 -10.01616 -10.01607 -9.98516 -9.96247 -9.92688 -9.92331 -9.91847 -9.91676 -9.91173 -0.95060 -0.88133 -0.85416 -0.80730 -0.79675 -0.78826 -0.74612 -0.69964 -0.67067 -0.61990 -0.60937 -0.55838 -0.55040 -0.52979 -0.50791 -0.48260 -0.45867 -0.45403 -0.43159 -0.41465 -0.40985 -0.40809 -0.38678 -0.37549 -0.35277 -0.34157 -0.32462 -0.31448 -0.31260 -0.31163 -0.27123 -0.25072 -0.23412 -0.22397 -0.21865 -0.21616 -0.21490 -0.21423 -0.08939 -0.04975 -0.04368 -0.03570 -0.01489 0.04706 0.05395 0.06001 0.06241 0.06599 0.07024 0.10322 0.11071 0.11450 0.11470 0.13613 0.14502 0.16049 0.16474 0.18188 0.18930 0.19899 0.20621 0.23088 0.23809 0.24203 0.25725 0.26412 0.27148 0.28450 0.29142 0.30013 0.31633 0.32239 0.33130 0.33519 0.34137 0.34784 0.35126 0.35992 0.36885 0.37035 0.38654 0.38901 0.39627 0.40133 0.41094 0.41369 0.43075 0.43556 0.44357 0.44478 0.44969 0.45931 0.49246 0.49524 0.50836 0.52084 0.52239 0.53349 0.55475 0.57371 0.58357 0.58947 0.61723 0.61967 0.63147 0.65288 0.65873 0.67554 0.71719 0.72844 0.73780 0.76042 0.78380 0.79654 0.84554 0.85992 0.89190 0.90742 0.92304 0.92467 0.94581 0.95570 0.96863 1.01500 1.03293 1.07805 1.08759 1.14788 1.18176 1.18408 1.27110 1.28680 1.32718 1.35638 1.38516 1.42862 1.47560 1.53824 7.59733 22.28908 22.43373 22.44947 22.50226 22.53907 22.61150 22.67858 22.69220 22.77463 31.44128 31.45045 31.50657 31.52881 31.58477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br N N N N N C C C C C C C C C H H H H H H H H -0.009098 -0.127346 -0.128519 -0.113955 -0.581024 -0.580597 0.301385 0.044015 -0.285458 -0.354542 -0.198204 -0.217195 -0.200947 0.024571 0.027424 0.293776 0.279155 0.234238 0.252026 0.334620 0.334481 0.334452 0.336743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br N N N N N C C C C C C C C C -0.009098 -0.127346 -0.128519 -0.113955 0.088077 0.090598 0.301385 0.044015 0.008318 -0.075387 -0.198204 0.017042 0.051079 0.024571 0.027424 0.00000 1.49772139e+00 2.04746437e-01 1.49567032e-03 2.39364618e+02 4.01590292e+00 1.78261106e+02 -2.99255230e-02 -4.02399487e-03 5.60785123e+01 -8.0385 -6.9900 -0.0003 -0.0001 0.0006 4.5041 28.5945 76.7024 79.7345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5793 76.7024 79.7343 164.4001 184.5494 184.9620 186.0959 230.1368 269.5335 298.4968 345.0173 375.5846 431.2928 488.4604 495.5091 513.2465 520.6165 550.9854 552.2108 567.0662 590.2007 642.9338 673.6957 700.2166 716.1885 721.7345 797.1165 820.4720 877.0549 909.5303 930.2961 945.5451 981.9960 988.8099 996.3996 999.6716 1060.4321 1087.0601 1129.8329 1162.0728 1176.8966 1253.3152 1272.7754 1361.7199 1375.4256 1397.1062 1426.1919 1461.3303 1479.2458 1513.3297 1520.4373 1569.7233 1598.2552 1601.7617 1628.1141 3142.8170 3169.4605 3177.9922 3181.2340 3553.8339 3555.6615 3714.4586 3715.0903 5.9709 8.5824 5.5732 5.5023 7.5021 7.4481 5.9713 5.0276 5.8150 4.7042 3.8717 4.0600 3.0650 1.2193 1.5745 2.7311 3.7198 1.0567 1.0312 7.2143 7.4776 6.9551 3.6950 7.9027 11.5142 2.9535 2.2033 3.2650 5.0368 8.3985 1.3432 1.4807 5.4553 3.6019 2.3943 1.3495 2.0180 1.5334 2.4514 1.9080 1.3858 5.0611 1.3852 3.6844 7.2747 4.3663 3.6992 3.0319 5.9111 2.0481 4.3647 6.9034 1.4742 6.0681 2.1041 1.0878 1.0929 1.0947 1.0954 1.0440 1.0445 1.1059 1.1058 0.0029 0.0297 0.0209 0.0876 0.1505 0.1501 0.1218 0.1569 0.2489 0.2470 0.2715 0.3374 0.3359 0.1714 0.2278 0.4239 0.5940 0.1890 0.1853 1.3668 1.5347 1.6939 0.9881 2.2829 3.4797 0.9065 0.8248 1.2950 2.2828 4.0934 0.6849 0.7800 3.0995 2.0750 1.4006 0.7946 1.3370 1.0676 1.8437 1.5181 1.1309 4.6840 1.3221 4.0252 8.1085 5.0214 4.4331 3.8147 7.6208 2.7635 5.9449 10.0221 2.2187 9.1728 3.2862 6.3304 6.4685 6.5143 6.5318 7.7688 7.7802 8.9899 8.9925 0.0092 0.4247 3.6254 0.0824 1.8881 0.5246 8.5536 3.9474 3.5238 0.9370 9.6954 4.8796 0.1051 36.9981 380.4665 179.3444 0.5319 6.9459 1.4004 2.9913 11.9387 8.6037 25.9806 60.1502 0.0633 10.2452 89.2966 0.9095 8.5378 7.1370 1.4979 12.3697 12.3660 1.0660 7.6022 0.9854 16.3724 8.9287 0.1621 31.5225 1.7280 7.9434 22.7410 215.8157 12.5666 43.9834 9.2720 88.7976 589.0932 88.3654 579.2356 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