Gaussian 09 GINC-KIMIK2026 CBGUSER 000211568 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.0473999999998 0 1 AuxInfo=1/0/N:13,14,17,18,10,11,12,16,7,19,8,9,15,1,6,3,4,5,2/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27BrOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s2;s3s7;s8;s8;s9s10;s7;s7;s2s6;s11s15;s13;s14;s1s17s18;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7944.inp" -scrdir="/scratch/" chk=000211568.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 000211568 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 8 15 9 6 6 15 9 13 14 10 11 12 12 20 16 21 22 17 23 18 24 16 25 19 26 19 27 1.9104 1.402 1.403 1.2138 1.2195 1.2155 1.4566 1.4936 1.4025 1.4044 1.4488 1.3848 1.4949 1.3396 1.1024 1.4291 1.0764 1.0941 1.3974 1.0917 1.3973 1.0947 1.3802 1.0796 1.3976 1.0917 1.3967 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 4 4 5 9 9 13 2 2 10 3 3 7 8 8 12 8 8 16 9 9 10 7 7 17 7 7 18 2 2 6 11 11 15 13 13 19 14 14 19 1 1 17 2 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 16 16 16 17 17 17 18 18 18 19 19 19 15 5 15 15 13 14 14 10 11 11 7 12 12 12 20 20 16 21 21 10 22 22 17 23 23 18 24 24 6 16 16 15 25 25 19 26 26 19 27 27 17 18 18 104.6857 126.2007 116.134 117.6652 121.9233 118.1093 119.9539 115.9306 110.5727 133.4967 121.8355 121.3551 116.8036 123.7897 114.8803 121.3289 107.1804 127.189 125.6303 120.9226 116.6086 122.4553 120.133 120.5703 119.2944 120.2948 119.4575 120.2469 114.7162 111.468 133.8156 106.093 126.7971 127.1099 119.0745 120.0711 120.8543 118.8963 120.1178 120.9854 119.1443 119.2142 121.6413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 8 8 4 4 5 5 13 13 14 14 9 9 14 14 9 9 13 13 2 2 11 11 2 2 10 10 3 3 7 7 8 8 20 20 8 8 21 21 7 7 23 23 7 7 24 24 2 2 6 6 13 13 26 26 14 14 27 27 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 15 15 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 10 11 6 16 2 16 2 16 3 12 3 12 17 23 17 23 18 24 18 24 12 20 12 20 16 21 16 21 10 22 10 22 9 22 9 22 15 25 15 25 19 26 19 26 19 27 19 27 11 25 11 25 1 18 1 18 1 17 1 17 -179.9996 -0.0303 179.7973 -0.0575 179.5865 -0.6007 -0.4967 179.3161 -153.1906 27.6764 25.4725 -153.6605 179.2092 -0.24 0.5702 -178.879 -179.6195 0.0463 -0.9291 178.7367 -6.8937 173.4804 173.1459 -6.48 0.1023 179.9137 -179.9358 -0.1244 26.2575 -152.4371 -154.605 26.7004 -179.8267 -1.2099 -0.2239 178.3929 -0.1328 179.8753 -179.9479 0.0601 0.1066 -179.9386 179.5628 -0.4824 0.5983 -179.6552 -179.0648 0.6817 0.1189 -179.8892 -179.6984 0.2936 179.6852 -0.4412 -0.2693 179.6044 179.9623 0.0888 0.218 -179.6555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8385 NPrTT= 43479 LenC2= 7089 LenP2D= 23130. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 7.73D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00681 0.00943 0.01415 0.01654 0.01700 0.01786 0.01842 0.01919 0.01981 0.02053 0.02069 0.02087 0.02121 0.02123 0.02127 0.02129 0.02129 0.02133 0.02208 0.02878 0.04379 0.04586 0.09247 0.14611 0.15825 0.15974 0.16000 0.16001 0.16003 0.16005 0.16176 0.17637 0.21697 0.22002 0.22143 0.22703 0.22928 0.23251 0.23978 0.24461 0.24980 0.25000 0.25012 0.25030 0.25074 0.26587 0.29395 0.32692 0.33424 0.34108 0.34275 0.34506 0.34621 0.34645 0.34725 0.36073 0.36449 0.37650 0.38375 0.39558 0.41210 0.41675 0.42751 0.44253 0.45531 0.45977 0.46187 0.46603 0.48395 0.48711 0.57452 0.75533 0.96450 0.97967 RFO step: Lambda=-2.17212180D-07. 1 2 3 0.00206978 0.00000197 0.00000000 0.00000131 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.69756 2.67960 2.63625 2.41272 2.45444 2.44128 2.71600 2.83491 2.68736 2.68818 2.71493 2.65607 2.81285 2.59264 2.07448 2.70251 2.05640 2.06657 2.66612 2.06700 2.65760 2.06879 2.63197 2.05337 2.66605 2.06630 2.67150 2.06639 1.84698 2.18901 2.02206 2.07211 2.16027 2.05182 2.07109 2.06878 1.90100 2.31340 2.10022 2.09816 2.08481 2.18516 2.03830 2.05972 1.88221 2.18672 2.21426 2.09376 2.10308 2.08634 2.10911 2.11741 2.05665 2.11525 2.06026 2.10767 2.05824 1.94502 2.27993 1.84957 2.24148 2.19214 2.07730 2.10236 2.10353 2.07353 2.10636 2.10329 2.08187 2.08124 2.12008 3.14117 0.00031 3.14140 0.00055 -3.14130 -0.00062 0.00076 3.14143 -3.11664 0.02667 0.02183 -3.11805 3.13876 0.00044 0.00032 -3.13800 -3.13994 0.00134 -0.00131 3.13997 0.00068 -3.14014 3.14132 0.00050 -0.00103 3.14083 3.14144 0.00012 0.01054 -3.12674 -3.13276 0.01315 -3.13856 -0.00124 0.00225 3.13957 0.00133 -3.14112 -3.14053 0.00020 0.00087 -3.14067 3.13930 -0.00223 0.00107 -3.14014 -3.14021 0.00177 -0.00118 3.14125 3.14129 0.00052 3.13998 -0.00113 -0.00167 3.14040 -3.14094 0.00017 0.00027 3.14138 0.00001 0.00003 -0.00006 0.00009 0.00010 0.00008 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00010 0.00007 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00005 -0.00007 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00008 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00008 0.00001 0.00003 0.00004 -0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00024 -0.00011 -0.00044 -0.00009 0.00031 -0.00020 0.00020 0.00018 0.00058 0.00036 0.00076 0.00010 0.00005 -0.00008 -0.00013 0.00003 -0.00014 0.00020 0.00003 0.00000 -0.00024 0.00044 0.00019 0.00081 0.00020 0.00041 -0.00020 0.00025 -0.00004 -0.00014 -0.00044 -0.00030 -0.00001 -0.00005 0.00024 -0.00105 -0.00036 -0.00043 0.00027 -0.00006 0.00002 -0.00001 0.00007 -0.00018 -0.00007 -0.00001 0.00010 0.00093 0.00026 0.00055 -0.00012 0.00002 0.00008 -0.00006 0.00000 0.00010 0.00003 -0.00001 -0.00008 0.00017 0.00008 -0.00015 0.00012 0.00013 0.00012 -0.00002 -0.00003 -0.00006 -0.00001 -0.00009 -0.00003 0.00005 0.00008 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00027 0.00001 0.00000 -0.00002 -0.00019 0.00015 0.00004 0.00002 0.00019 -0.00020 -0.00004 0.00007 -0.00003 0.00015 -0.00004 -0.00011 -0.00009 0.00016 -0.00007 0.00005 -0.00010 0.00005 -0.00001 -0.00013 0.00015 0.00001 0.00000 0.00000 -0.00016 0.00027 -0.00011 -0.00009 -0.00016 0.00025 -0.00005 0.00007 -0.00002 -0.00009 0.00011 -0.00002 -0.00006 -0.00005 0.00011 -0.00007 -0.00016 -0.00004 -0.00012 0.00016 0.00026 -0.00016 -0.00006 -0.00234 -0.00286 -0.00228 -0.00280 0.00017 0.00007 0.00011 0.00001 -0.00035 0.00005 -0.00029 0.00011 -0.00024 -0.00001 -0.00012 0.00010 0.00038 0.00050 0.00027 0.00039 -0.00113 -0.00117 -0.00061 -0.00065 0.00011 0.00014 -0.00012 -0.00008 -0.00044 -0.00007 -0.00056 -0.00019 0.00007 -0.00020 0.00017 -0.00010 0.00028 -0.00005 -0.00012 -0.00046 0.00035 0.00000 0.00026 -0.00010 0.00004 -0.00008 0.00031 0.00019 -0.00022 -0.00010 0.00012 0.00024 0.00011 0.00008 -0.00014 0.00012 0.00013 0.00012 -0.00008 -0.00008 -0.00006 -0.00002 -0.00009 -0.00003 -0.00001 0.00006 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00017 -0.00002 0.00003 -0.00001 -0.00018 0.00014 0.00005 0.00005 0.00011 -0.00016 -0.00002 0.00007 -0.00005 0.00013 -0.00001 -0.00012 -0.00006 0.00010 -0.00004 0.00003 -0.00007 0.00004 -0.00002 -0.00011 0.00012 0.00000 -0.00001 0.00001 -0.00009 0.00018 -0.00009 -0.00006 -0.00012 0.00018 -0.00005 0.00006 -0.00001 -0.00008 0.00009 -0.00001 -0.00005 -0.00005 0.00010 0.00002 -0.00041 -0.00015 -0.00056 0.00006 0.00057 -0.00037 0.00014 -0.00216 -0.00228 -0.00192 -0.00204 0.00027 0.00012 0.00003 -0.00012 -0.00031 -0.00009 -0.00009 0.00014 -0.00023 -0.00026 0.00032 0.00030 0.00119 0.00070 0.00068 0.00019 -0.00088 -0.00121 -0.00076 -0.00109 -0.00019 0.00013 -0.00017 0.00016 -0.00149 -0.00043 -0.00099 0.00007 0.00001 -0.00018 0.00016 -0.00003 0.00011 -0.00012 -0.00013 -0.00035 0.00128 0.00026 0.00080 -0.00022 0.00006 0.00001 0.00025 0.00019 -0.00012 -0.00007 0.00011 0.00016 3.69767 2.67968 2.63611 2.41284 2.45457 2.44140 2.71593 2.83483 2.68729 2.68816 2.71484 2.65604 2.81283 2.59271 2.07451 2.70251 2.05637 2.06658 2.66613 2.06702 2.65764 2.06879 2.63195 2.05334 2.66603 2.06627 2.67145 2.06635 1.84681 2.18899 2.02209 2.07210 2.16009 2.05195 2.07113 2.06883 1.90112 2.31324 2.10020 2.09823 2.08476 2.18529 2.03829 2.05960 1.88215 2.18682 2.21421 2.09379 2.10301 2.08638 2.10910 2.11731 2.05678 2.11525 2.06025 2.10768 2.05815 1.94520 2.27984 1.84950 2.24136 2.19233 2.07725 2.10242 2.10352 2.07345 2.10646 2.10327 2.08181 2.08119 2.12018 3.14119 -0.00009 3.14125 -0.00001 -3.14124 -0.00006 0.00039 3.14157 -3.11879 0.02439 0.01991 -3.12009 3.13903 0.00055 0.00035 -3.13812 -3.14026 0.00125 -0.00140 3.14011 0.00045 -3.14039 -3.14154 0.00080 0.00016 3.14153 -3.14106 0.00030 0.00966 -3.12795 -3.13352 0.01206 -3.13875 -0.00111 0.00208 3.13973 -0.00016 -3.14155 -3.14152 0.00027 0.00088 -3.14084 3.13946 -0.00226 0.00117 -3.14026 -3.14033 0.00142 0.00011 3.14151 -3.14110 0.00030 3.14004 -0.00112 -0.00143 3.14060 -3.14105 0.00011 0.00038 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000028 0.008795 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.334672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 8 15 9 6 6 15 9 13 14 10 11 12 12 20 16 21 22 17 23 18 24 16 25 19 26 19 27 1.9567 1.418 1.395 1.2768 1.2988 1.2919 1.4372 1.5002 1.4221 1.4225 1.4367 1.4055 1.4885 1.372 1.0978 1.4301 1.0882 1.0936 1.4108 1.0938 1.4063 1.0948 1.3928 1.0866 1.4108 1.0934 1.4137 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 4 4 5 9 9 13 2 2 10 3 3 7 8 8 12 8 8 16 9 9 10 7 7 17 7 7 18 2 2 6 11 11 15 13 13 19 14 14 19 1 1 17 2 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 16 16 16 17 17 17 18 18 18 19 19 19 15 5 15 15 13 14 14 10 11 11 7 12 12 12 20 20 16 21 21 10 22 22 17 23 23 18 24 24 6 16 16 15 25 25 19 26 26 19 27 27 17 18 18 105.8243 125.4212 115.8557 118.7231 123.7746 117.5605 118.6646 118.5325 108.9194 132.5481 120.3335 120.2157 119.4507 125.2004 116.7861 118.0134 107.8427 125.2897 126.8675 119.9635 120.4976 119.5385 120.8433 121.3189 117.8375 121.195 118.0444 120.7606 117.9283 111.4412 130.6305 105.9723 128.4272 125.6005 119.0204 120.4565 120.5232 118.8048 120.6856 120.5096 119.2821 119.2461 121.4718 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 8 8 4 4 5 5 13 13 14 14 9 9 14 14 9 9 13 13 2 2 11 11 2 2 10 10 3 3 7 7 8 8 20 20 8 8 21 21 7 7 23 23 7 7 24 24 2 2 6 6 13 13 26 26 14 14 27 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 15 15 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 10 11 6 16 2 16 2 16 3 12 3 12 17 23 17 23 18 24 18 24 12 20 12 20 16 21 16 21 10 22 10 22 9 22 9 22 15 25 15 25 19 26 19 26 19 27 19 27 11 25 11 25 1 18 1 18 1 17 1 179.9755 0.018 179.989 0.0317 -179.9833 -0.0357 0.0433 179.9909 -178.5701 1.528 1.2508 -178.6511 179.8377 0.025 0.0186 -179.7941 -179.9055 0.0767 -0.0752 179.9071 0.039 -179.9165 -180.0156 0.0289 -0.0591 179.9562 -180.0085 0.0069 0.604 -179.1487 -179.494 0.7533 -179.826 -0.0709 0.129 179.884 0.0763 -179.9732 -179.9393 0.0112 0.0498 -179.9469 179.8689 -0.1278 0.0612 -179.9166 -179.9206 0.1016 -0.0674 179.9803 -180.0176 0.03 179.9075 -0.0648 -0.0958 179.9319 -179.9625 0.0099 0.0154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:13,14,17,18,10,11,12,16,7,19,8,9,15,1,6,3,4,5,2/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27BrOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s2;s3s7;s8;s8;s9s10;s7;s7;s2s6;s11s15;s13;s14;s1s17s18;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.021666 0.000000 6.877457 5.059633 0.000000 11.762078 3.503138 8.551214 0.000000 9.714757 2.615154 7.342575 2.171462 0.000000 10.577463 2.408182 7.445711 1.219455 1.215463 0.000000 4.691045 5.141013 2.369957 8.478077 6.805106 7.272358 0.000000 9.287717 1.402022 4.296073 4.495064 3.988483 3.575532 4.973902 0.000000 6.183961 4.308057 1.213788 7.789452 6.392865 6.630802 1.493604 3.830391 0.000000 8.274368 2.416845 2.860490 5.833404 4.968396 4.808933 3.745359 1.448799 2.467339 0.000000 10.649900 2.290780 5.344197 4.283018 4.469009 3.692102 6.294712 1.384761 5.068383 2.603540 0.000000 7.016964 2.814397 2.365688 6.299316 4.988106 5.150758 2.545472 2.460178 1.494940 1.339641 3.791166 0.000000 4.170583 5.010817 3.597162 8.086583 6.271916 6.881547 1.402457 5.143595 2.532399 4.168691 6.491117 2.974612 0.000000 4.169154 6.450887 2.847180 9.784040 8.070656 8.575162 1.404379 6.230605 2.485902 4.933039 7.522015 3.779275 2.430227 0.000000 10.322968 1.403023 6.350604 2.274582 2.289819 1.456647 6.542169 2.220700 5.677687 3.576917 2.245133 4.186802 6.358944 7.853358 0.000000 11.250033 2.300155 6.533035 2.951005 3.626905 2.609686 7.162447 2.264714 6.085978 3.701558 1.429084 4.669448 7.154834 8.446565 1.380168 0.000000 2.864171 6.231773 4.767068 9.085190 7.142055 7.891796 2.426409 6.491340 3.808641 5.563445 7.840177 4.352902 1.397443 2.805235 7.535358 8.423773 0.000000 2.864409 7.442483 4.229766 10.627965 8.767509 9.408823 2.429897 7.385661 3.779241 6.159783 8.716133 4.940169 2.809564 1.397270 8.836453 9.548782 2.439656 0.000000 1.910398 7.329735 5.000384 10.296661 8.339132 9.088128 2.780658 7.477479 4.273631 6.402477 8.835890 5.150017 2.409205 2.406049 8.678750 9.520039 1.397591 1.396662 0.000000 8.735983 3.387456 2.633120 6.650823 5.987250 5.712078 4.111810 2.158313 2.702639 1.102426 2.868006 2.132080 4.735941 5.148386 4.377311 4.194799 6.122343 6.449347 6.841736 0.000000 11.262541 3.331772 5.484604 5.184108 5.536374 4.710178 6.770771 2.208679 5.436336 3.038799 1.076437 4.349382 7.108486 7.922226 3.285102 2.234571 8.485832 9.181345 9.410423 2.899828 0.000000 6.724938 2.524555 3.267357 5.807313 4.229940 4.606733 2.733447 2.747025 2.212955 2.136567 4.125457 1.094132 2.782885 3.987273 3.913054 4.697265 4.044074 4.952819 4.955542 3.118861 4.880955 0.000000 5.017548 4.204639 3.914481 7.160988 5.394406 5.976089 2.171690 4.458342 2.766985 3.702590 5.773619 2.668022 1.091744 3.423622 5.491728 6.325475 2.153543 3.901246 3.397161 4.393203 6.462163 2.354031 0.000000 5.030403 6.846006 2.567426 10.248514 8.652260 9.060937 2.163981 6.454692 2.671405 5.089515 7.666239 4.081282 3.418546 1.094721 8.230022 8.694805 3.899816 2.166057 3.403713 5.132640 7.951120 4.465892 4.324198 0.000000 12.309739 3.342367 7.533552 2.942582 4.210102 3.045972 8.237237 3.310455 7.139698 4.724594 2.248568 5.739122 8.220091 9.518041 2.206439 1.079592 9.478500 10.627356 10.591231 5.112730 2.702844 5.772127 7.369449 9.745138 0.000000 2.979027 6.484589 5.716000 9.040684 7.058881 7.887828 3.416157 6.907638 4.691459 6.148421 8.225641 5.003869 2.161817 3.896903 7.693053 8.666781 1.091680 3.428952 2.170248 6.784019 8.938329 4.562435 2.478668 4.991457 9.688034 0.000000 2.982194 8.451102 4.906237 11.649209 9.783825 10.430343 3.419474 8.350079 4.647436 7.084653 9.663242 5.891558 3.901184 2.162110 9.847655 10.534690 3.429930 1.091622 2.170742 7.300441 10.083392 5.942747 4.992857 2.496490 11.611768 4.332318 0.000000 0.5970039 0.0889163 0.0783123 -10.03244 -10.01130 -10.00247 -9.97786 -9.96477 -9.95512 -9.95451 -9.93601 -9.93530 -9.93509 -9.93399 -9.93376 -9.93135 -1.19073 -1.07607 -1.01965 -0.99569 -0.82724 -0.79606 -0.79053 -0.77569 -0.74989 -0.71183 -0.70414 -0.66956 -0.61401 -0.58879 -0.58247 -0.56532 -0.54553 -0.52352 -0.52084 -0.50648 -0.48330 -0.46583 -0.45819 -0.44834 -0.44143 -0.43504 -0.42448 -0.41792 -0.40741 -0.40674 -0.39694 -0.38324 -0.37429 -0.36432 -0.35938 -0.34198 -0.33260 -0.31242 -0.30300 -0.29486 -0.28581 -0.27501 -0.26741 -0.25845 -0.25669 -0.24198 -0.23610 -0.22105 -0.14622 -0.11419 -0.07671 -0.06423 -0.04458 -0.03017 -0.00627 0.01993 0.03698 0.04114 0.04728 0.05380 0.06396 0.08419 0.08798 0.09172 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41.52799 41.57959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.87739 -18.80974 -18.80887 -18.76939 -14.24272 -10.03244 -10.01130 -10.00247 -9.97786 -9.96477 -9.95512 -9.95451 -9.93601 -9.93530 -9.93509 -9.93399 -9.93376 -9.93135 -1.19073 -1.07607 -1.01965 -0.99569 -0.82724 -0.79606 -0.79053 -0.77569 -0.74989 -0.71183 -0.70414 -0.66956 -0.61401 -0.58879 -0.58247 -0.56532 -0.54553 -0.52352 -0.52084 -0.50648 -0.48330 -0.46583 -0.45819 -0.44834 -0.44143 -0.43504 -0.42448 -0.41792 -0.40741 -0.40674 -0.39694 -0.38324 -0.37429 -0.36432 -0.35938 -0.34198 -0.33260 -0.31242 -0.30300 -0.29486 -0.28581 -0.27501 -0.26741 -0.25845 -0.25669 -0.24198 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-0.00083 -0.00067 0.08433 0.00089 0.00118 0.00162 0.00637 0.00170 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21363 0.79080 1.10999 1.20247 1.35698 0.30515 0.38757 0.53825 0.01491 0.01751 0.02003 1.13242 0.85919 0.96278 0.89368 1.09166 1.10253 1.22295 0.26372 0.26412 0.43493 1.13245 0.85922 0.97400 0.84481 1.34296 1.09447 0.96538 0.43695 0.19296 0.33551 1.13261 0.85892 0.98341 0.91047 0.92927 1.34709 1.06997 0.16929 0.42133 0.35808 1.13262 0.85889 0.98518 0.90810 1.14470 1.15497 1.04513 0.28841 0.30235 0.34392 1.15945 0.83059 0.89940 0.53960 0.98254 1.01122 1.00611 0.03763 0.18244 0.28379 1.17432 0.81385 0.75505 0.43606 0.91248 0.89471 0.82056 -0.10782 -0.13634 0.10280 1.17445 0.81387 0.78047 0.33909 0.97728 0.72747 0.83322 -0.10229 -0.12922 0.18827 1.17451 0.81375 0.78966 0.34936 0.94186 0.87956 0.69810 0.07656 0.04990 0.17983 1.17437 0.81397 0.75731 0.54419 0.90489 0.94546 0.77667 0.03119 0.13928 0.20982 1.17430 0.81416 0.75273 0.52961 0.88908 0.95414 0.80617 0.01608 0.18133 0.24580 1.17437 0.81393 0.75788 0.53044 0.91384 0.93794 0.77041 0.02439 0.12947 0.21930 1.17437 0.81395 0.75493 0.55517 0.93683 0.88542 0.80121 0.18153 0.06482 0.19318 1.17438 0.81398 0.75612 0.55232 0.90497 0.91868 0.79358 0.04611 0.19397 0.21672 1.17436 0.81404 0.78008 0.26962 0.74558 0.86711 0.92188 0.01599 -0.01669 0.19727 1.17435 0.81417 0.75822 0.50587 0.97546 0.87760 0.77998 0.16701 0.04314 0.21293 1.17436 0.81405 0.75490 0.51247 0.89494 0.92053 0.81490 -0.07817 0.18191 0.19602 1.17436 0.81404 0.75472 0.51938 0.94475 0.87872 0.80687 0.15555 -0.03753 0.17010 1.17449 0.81396 0.75151 0.65775 0.84351 0.86379 0.84448 0.00751 0.05578 0.21449 0.50472 0.21681 0.51248 0.20490 0.51084 0.20385 0.51586 0.22051 0.51037 0.21186 0.50766 0.19714 0.51285 0.22901 0.51300 0.22842 -0.5591 -3.1056 1.2296 3.3867 -120.5198 -127.3603 -116.9247 21.3699 -6.8427 1.8035 1.0819 -5.7587 4.6769 21.3699 -6.8427 1.8035 -156.1309 -70.6895 -1.9965 -60.3285 -138.8512 -2.9701 -66.6399 -17.7241 20.3274 8.6490 -11112.2390 -2031.5331 -238.5407 -66.4136 -319.4242 -225.3383 -42.0116 -86.9984 -40.0334 -2248.2136 -1869.4240 -357.0862 39.5448 -55.2406 -173.6551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:13,14,17,18,10,11,12,16,7,19,8,9,15,1,6,3,4,5,2/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27BrOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s2;s3s7;s8;s8;s9s10;s7;s7;s2s6;s11s15;s13;s14;s1s17s18;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.454443 0.000000 6.968900 5.126239 0.000000 12.490677 3.581430 8.682806 0.000000 10.389735 2.713311 7.578534 2.302363 0.000000 11.198109 2.426930 7.551210 1.298834 1.291867 0.000000 4.781049 5.330448 2.411483 8.809034 7.155448 7.540162 0.000000 9.599308 1.417985 4.252456 4.558196 4.102707 3.600679 5.074348 0.000000 6.279448 4.394852 1.276756 7.971807 6.623662 6.765098 1.500171 3.838410 0.000000 8.524242 2.453750 2.817573 5.915713 5.112114 4.855397 3.834088 1.436680 2.477462 0.000000 10.990304 2.297529 5.270609 4.269513 4.552638 3.672863 6.402664 1.405534 5.079481 2.602021 0.000000 7.177761 2.907521 2.399696 6.483321 5.197228 5.280464 2.581074 2.493743 1.488494 1.371967 3.840604 0.000000 4.238167 5.248028 3.719347 8.474931 6.567967 7.177285 1.422087 5.373811 2.577760 4.396354 6.772702 3.024935 0.000000 4.234020 6.699705 2.807786 10.210670 8.577378 8.949015 1.422523 6.314376 2.499771 4.976717 7.578554 3.859003 2.446764 0.000000 10.793533 1.395041 6.384527 2.319665 2.349300 1.437248 6.724680 2.244028 5.748177 3.599463 2.254160 4.269604 6.613714 8.088667 0.000000 11.678475 2.303579 6.504036 2.912771 3.686082 2.571485 7.312791 2.291840 6.126990 3.712225 1.430109 4.740794 7.444212 8.590375 1.392779 0.000000 2.918784 6.541537 4.875112 9.601201 7.556910 8.304712 2.463759 6.763510 3.862655 5.806929 8.166269 4.435656 1.410849 2.828018 7.875348 8.782761 0.000000 2.920604 7.760427 4.214062 11.171139 9.366142 9.884324 2.464500 7.535048 3.809207 6.258394 8.847744 5.043670 2.833447 1.406342 9.155079 9.777005 2.464037 0.000000 1.956663 7.675054 5.054065 10.881049 8.899222 9.582226 2.824386 7.710162 4.323038 6.588993 9.088713 5.256932 2.431482 2.427391 9.044467 9.845245 1.410814 1.413699 0.000000 8.922644 3.429183 2.454398 6.718334 6.131867 5.755178 4.142459 2.165793 2.650428 1.097769 2.882370 2.121829 4.989510 5.048386 4.409031 4.216058 6.373820 6.417587 6.966187 0.000000 11.534652 3.345297 5.330712 5.170364 5.632305 4.703508 6.824469 2.219666 5.398852 3.010507 1.088197 4.366397 7.382472 7.873517 3.311296 2.257603 8.792141 9.208024 9.598513 2.879048 0.000000 6.928322 2.586838 3.376225 6.005052 4.425927 4.735739 2.804847 2.748295 2.250278 2.134853 4.152794 1.093583 2.693225 4.214532 3.975478 4.751386 4.046226 5.190446 5.103912 3.094772 4.886616 0.000000 5.069662 4.407004 4.105690 7.475302 5.505539 6.176795 2.199055 4.762259 2.841877 4.028078 6.164924 2.708611 1.093809 3.450905 5.727307 6.673197 2.151315 3.926886 3.411074 4.818937 6.893915 2.016817 0.000000 5.100317 7.046496 2.429633 10.617192 9.156992 9.394056 2.164817 6.446911 2.656356 5.033569 7.599431 4.139459 3.429725 1.094759 8.404117 8.737745 3.922552 2.179717 3.429156 4.864714 7.743084 4.731995 4.348305 0.000000 12.758592 3.344955 7.506153 2.814865 4.225709 2.968468 8.394923 3.350271 7.188273 4.747373 2.271017 5.819474 8.526508 9.662053 2.209638 1.086595 9.858448 10.859315 10.930595 5.150601 2.758399 5.833819 7.740131 9.780705 0.000000 3.021557 6.808721 5.850547 9.588235 7.425028 8.310965 3.455355 7.238133 4.753402 6.445002 8.640466 5.085734 2.179452 3.921438 8.068464 9.101354 1.093436 3.453289 2.180131 7.129793 9.360315 4.491722 2.475989 5.015987 10.153405 0.000000 3.023224 8.784932 4.860266 12.230084 10.451948 10.947833 3.456872 8.479334 4.677429 7.153767 9.755218 6.004878 3.926917 2.177866 10.179702 10.745237 3.452796 1.093489 2.182631 7.199879 10.043125 6.233656 5.020273 2.524297 11.821726 4.353766 0.000000 0.6506842 0.0811651 0.0721654 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= 203 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8385 NPrTT= 43479 LenC2= 7007 LenP2D= 22757. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 8.21D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -867.567844514158 -866.865094112828 0.702750401329 -865.678027192353 1.187066920475 -867.779381049692 -2.101353857339 -867.949313200716 -0.169932151024 -867.975963849831 -0.026650649115 -867.984307767208 -0.008343917376 -867.991437029682 -0.007129262475 -867.992640979537 -0.001203949854 -867.992712066717 -0.000071087180 -867.992731813647 -0.000019746929 -867.992743448715 -0.000011635068 -867.992747093088 -0.000003644374 -867.992748249404 -0.000001156315 -867.992748483097 -0.000000233693 -867.992748505260 -0.000000022163 -867.992748507370 -0.000000002110 -867.992748507577 -0.000000000206 -867.992748507616 -0.000000000039 -867.992748507619 -0.000000000003 -867.992748508 20 8.563745362600e+02 -4.449015483251e+03 1.511115742316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 939524096 MDV= 707636306 LenX= 707636306 LenY= 707593016 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.19974370e-01 -1.22184616e+00 4.83760460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013984529 0.011367620 0.001522177 -0.011401359 0.001075523 0.000246895 0.013782104 -0.081369184 -0.007707586 -0.100503091 0.014293468 0.004561690 0.072922369 0.067757965 -0.018964561 0.021047827 -0.074506799 0.013559667 -0.006441792 -0.007457155 -0.003693253 0.024088317 -0.004082645 -0.001052117 -0.015173124 0.070515728 0.006952026 -0.030591317 -0.018907373 0.007426284 -0.007470346 0.001293156 0.001308573 0.024736060 0.015240577 -0.005064173 -0.006974576 0.004875020 0.001627696 0.005040986 -0.007514371 -0.003364212 0.009549076 0.004455645 -0.002165967 -0.004480528 -0.000261530 0.000264198 -0.003952216 0.009521553 0.006607460 0.007649202 -0.008147712 -0.005887520 -0.000319039 0.001365120 0.000841751 0.003371862 0.003279393 -0.002144109 0.000768142 -0.008091708 0.001594878 -0.003713475 0.001335835 0.002101632 -0.001977984 0.000727781 0.000860373 -0.000998891 -0.000182113 0.000178085 -0.005383306 0.001459197 0.000109215 0.000861445 0.001259392 0.000686478 0.001579126 0.000697615 -0.000405579 0.100503091 0.023070864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.019049735005 -868.019103923484 -0.000054188478 -868.019103690318 0.000000233166 -868.019104120864 -0.000000430547 -868.019104209444 -0.000000088580 -868.019104236003 -0.000000026559 -868.019104236727 -0.000000000724 -868.019104237116 -0.000000000388 -868.019104237095 0.000000000021 -868.019104237101 -0.000000000006 -868.019104237 10 8.552683640781e+02 -4.404770874853e+03 1.489723109707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 939524096 MDV= 707636306 LenX= 707636306 LenY= 707593016 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.882847 -18.812469 -18.810559 -18.767458 -14.229741 -10.043511 -10.020251 -10.007963 -9.987398 -9.970314 -9.963728 -9.960543 -9.945618 -9.945275 -9.944936 -9.942514 -9.941114 -9.936153 -1.124969 -1.075008 -0.965929 -0.960802 -0.822152 -0.796971 -0.792358 -0.771137 -0.750554 -0.712198 -0.706026 -0.674614 -0.616903 -0.594272 -0.584415 -0.569049 -0.545101 -0.523004 -0.505822 -0.493651 -0.488860 -0.465119 -0.454996 -0.448075 -0.436747 -0.435511 -0.422342 -0.420100 -0.408463 -0.398248 -0.396867 -0.388502 -0.375854 -0.360570 -0.356992 -0.343707 -0.331672 -0.313485 -0.304631 -0.291557 -0.276511 -0.270066 -0.269084 -0.260759 -0.250605 -0.241899 -0.238925 -0.224691 -0.163089 -0.129110 -0.085110 -0.068859 -0.060737 -0.035713 -0.012271 0.017373 0.023094 0.035674 0.046455 0.050370 0.057527 0.069615 0.083455 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57.397166 57.380621 80.066927 105.851867 105.843704 105.844316 105.839254 8.552683640781D+02 PT2674.100S 2017-11-19T12:33:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O O N C C C C C C C C C C C C C H H H H H H H H 0.042703 -0.227982 -0.178723 -0.180441 -0.164264 0.067226 0.334341 0.397382 0.046926 -0.297153 -0.363411 -0.271985 -0.361412 -0.370847 0.230765 -0.308726 -0.185887 -0.180960 -0.227267 0.278468 0.282618 0.285306 0.263629 0.277767 0.295199 0.258144 0.258585 0.00000 -10.04351 -10.02025 -10.00796 -9.98740 -9.97031 -9.96373 -9.96054 -9.94562 -9.94527 -9.94494 -9.94251 -9.94111 -9.93615 -1.12497 -1.07501 -0.96593 -0.96080 -0.82215 -0.79697 -0.79236 -0.77114 -0.75055 -0.71220 -0.70603 -0.67461 -0.61690 -0.59427 -0.58441 -0.56905 -0.54510 -0.52300 -0.50582 -0.49365 -0.48886 -0.46512 -0.45500 -0.44808 -0.43675 -0.43551 -0.42234 -0.42010 -0.40846 -0.39825 -0.39687 -0.38850 -0.37585 -0.36057 -0.35699 -0.34371 -0.33167 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.88285 -18.81247 -18.81056 -18.76746 -14.22974 -10.04351 -10.02025 -10.00796 -9.98740 -9.97031 -9.96373 -9.96054 -9.94562 -9.94527 -9.94494 -9.94251 -9.94111 -9.93615 -1.12497 -1.07501 -0.96593 -0.96080 -0.82215 -0.79697 -0.79236 -0.77114 -0.75055 -0.71220 -0.70603 -0.67461 -0.61690 -0.59427 -0.58441 -0.56905 -0.54510 -0.52300 -0.50582 -0.49365 -0.48886 -0.46512 -0.45500 -0.44808 -0.43675 -0.43551 -0.42234 -0.42010 -0.40846 -0.39825 -0.39687 -0.38850 -0.37585 -0.36057 -0.35699 -0.34371 -0.33167 -0.31349 -0.30463 -0.29156 -0.27651 -0.27007 -0.26908 -0.26076 -0.25061 -0.24190 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21513 0.78643 1.06812 1.23782 1.35129 0.28166 0.42080 0.54796 0.01394 0.02006 0.01853 1.13241 0.85921 0.96185 0.89185 1.07794 1.11176 1.22595 0.24914 0.27503 0.43898 1.13254 0.85915 0.97562 0.87039 1.33869 1.05126 0.97038 0.46696 0.21894 0.35805 1.13279 0.85880 0.99296 0.93580 0.85672 1.36295 1.05725 0.17879 0.45388 0.37666 1.13279 0.85878 0.99487 0.93403 1.16843 1.06521 1.04175 0.33919 0.28863 0.36860 1.15960 0.83055 0.89057 0.63018 0.96015 0.98180 0.98788 0.04557 0.15268 0.31036 1.17437 0.81385 0.75406 0.46676 0.91111 0.90938 0.78340 -0.11812 -0.23806 0.22974 1.17449 0.81386 0.78003 0.35485 0.97489 0.71489 0.83350 -0.10879 -0.13411 0.20464 1.17458 0.81376 0.78710 0.37148 0.93291 0.85870 0.69096 0.03601 0.04278 0.18355 1.17437 0.81394 0.75630 0.56191 0.90497 0.97488 0.73690 0.01275 0.14686 0.20708 1.17434 0.81415 0.75369 0.54379 0.88350 0.95883 0.78634 0.01155 0.17172 0.24739 1.17439 0.81393 0.75810 0.54589 0.90795 0.95248 0.74511 0.02117 0.10089 0.23950 1.17440 0.81397 0.75512 0.56339 0.94171 0.91847 0.74492 0.14525 0.03707 0.23188 1.17441 0.81399 0.75711 0.56129 0.90923 0.96501 0.72821 0.02556 0.19422 0.21104 1.17435 0.81409 0.78016 0.25220 0.74616 0.87503 0.91433 0.01293 -0.03955 0.19810 1.17437 0.81416 0.75925 0.51526 0.97497 0.87711 0.76833 0.15876 0.04297 0.21758 1.17438 0.81404 0.75407 0.53233 0.89391 0.95229 0.77067 -0.09362 0.17815 0.21955 1.17439 0.81406 0.75505 0.53592 0.95450 0.89569 0.76566 0.13327 -0.05901 0.21919 1.17457 0.81396 0.75341 0.66695 0.82269 0.89131 0.79766 0.00388 0.02600 0.26383 0.50317 0.20635 0.50738 0.21494 0.51357 0.23696 0.51644 0.24951 0.50780 0.20512 0.50352 0.19892 0.51142 0.23032 0.51148 0.23020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O O N C C C C C C C C C C C C C H H H H H H H H 0.038264 -0.224117 -0.241985 -0.206591 -0.192274 0.050678 0.313499 0.391762 0.108155 -0.289950 -0.345322 -0.259416 -0.326185 -0.340067 0.272195 -0.302770 -0.195775 -0.188719 -0.214275 0.290479 0.277677 0.249469 0.234043 0.287080 0.297559 0.258266 0.258322 0.00000 1.13609006e-01 -1.29123576e+00 -9.39245339e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2888 -3.2820 -0.2387 3.3033 -124.7085 -124.5975 -120.4693 23.9024 1.8328 -0.5939 -1.4500 -1.3391 2.7891 23.9024 1.8328 -0.5939 -115.1630 -67.5198 -10.4908 -49.0312 -161.9946 -18.7514 -77.0575 -15.5750 -5.0535 6.2333 -12406.8473 -1937.3655 -145.5601 -12.6983 76.0320 -200.1081 -78.5895 39.8111 -73.9766 -2385.9751 -2087.9140 -347.0472 -32.3514 42.8025 -178.2385 0 -868.0191042 5.579E-9 4.483E-5 -1.0780729,-0.9955531,2.0736259,17.77087,1.3626535,-0.4415457 C01 [X(C13H8Br1N1O4)] 0.113609 -1.2912358 -0.0939245 @ 0.000010262 0.000004496 -0.000000959 -0.000043775 0.000084681 0.000007244 0.000019466 -0.000085909 0.000001273 -0.000097315 0.000018699 0.000021602 0.000048089 0.000068572 0.000020062 0.000066275 -0.000128651 -0.000048734 0.000031605 -0.000022584 0.000014565 -0.000025032 -0.000018360 -0.000078827 -0.000014755 0.000130149 -0.000002241 -0.000072751 0.000023777 -0.000011508 0.000037426 -0.000042665 0.000107299 0.000023232 -0.000009527 -0.000016994 -0.000006678 -0.000020671 -0.000009712 -0.000035817 0.000005839 0.000006347 0.000084146 -0.000021661 0.000098800 -0.000043236 0.000051213 -0.000132385 0.000012377 0.000015616 0.000010032 0.000050064 0.000026701 -0.000015735 -0.000046864 -0.000062262 -0.000007241 0.000007657 -0.000010602 0.000005378 -0.000009787 0.000016438 0.000032531 0.000025450 0.000018931 0.000016660 -0.000030510 -0.000023118 -0.000004500 -0.000000342 0.000000869 0.000000700 0.000016318 -0.000017442 -0.000012279 0.000006727 -0.000011368 -0.000008993 -0.000012232 0.000008840 0.000007614 314.0473999999998 AuxInfo=1/0/N:13,14,17,18,10,11,12,16,7,19,8,9,15,1,6,3,4,5,2/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27BrOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s2;s3s7;s8;s8;s9s10;s7;s7;s2s6;s11s15;s13;s14;s1s17s18;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000211568 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.0473999999998 0 1 AuxInfo=1/0/N:13,14,17,18,10,11,12,16,7,19,8,9,15,1,6,3,4,5,2/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27BrOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s2;s3s7;s8;s8;s9s10;s7;s7;s2s6;s11s15;s13;s14;s1s17s18;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21163.inp" -scrdir="/scratch/" chk=000211568-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 000211568 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000062 0.092089 0.026807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.578978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.7603685775 207 483 207 66 66 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:13,14,17,18,10,11,12,16,7,19,8,9,15,1,6,3,4,5,2/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27BrOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s2;s3s7;s8;s8;s9s10;s7;s7;s2s6;s11s15;s13;s14;s1s17s18;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.454444 0.000000 6.968899 5.126239 0.000000 12.490676 3.581429 8.682805 0.000000 10.389736 2.713311 7.578534 2.302363 0.000000 11.198110 2.426930 7.551210 1.298833 1.291866 0.000000 4.781049 5.330448 2.411483 8.809033 7.155448 7.540162 0.000000 9.599309 1.417986 4.252457 4.558196 4.102707 3.600679 5.074348 0.000000 6.279448 4.394853 1.276755 7.971807 6.623662 6.765098 1.500171 3.838410 0.000000 8.524242 2.453750 2.817574 5.915712 5.112113 4.855397 3.834088 1.436680 2.477463 0.000000 10.990304 2.297528 5.270609 4.269513 4.552638 3.672863 6.402664 1.405533 5.079481 2.602020 0.000000 7.177762 2.907520 2.399696 6.483320 5.197227 5.280464 2.581074 2.493743 1.488495 1.371967 3.840604 0.000000 4.238167 5.248027 3.719346 8.474931 6.567967 7.177285 1.422086 5.373811 2.577760 4.396354 6.772701 3.024935 0.000000 4.234019 6.699705 2.807787 10.210670 8.577379 8.949016 1.422524 6.314377 2.499771 4.976718 7.578554 3.859004 2.446763 0.000000 10.793533 1.395041 6.384527 2.319665 2.349299 1.437248 6.724680 2.244028 5.748177 3.599462 2.254160 4.269603 6.613713 8.088667 0.000000 11.678475 2.303578 6.504036 2.912771 3.686081 2.571485 7.312791 2.291839 6.126990 3.712225 1.430109 4.740794 7.444211 8.590375 1.392779 0.000000 2.918784 6.541536 4.875111 9.601200 7.556910 8.304711 2.463759 6.763510 3.862655 5.806929 8.166268 4.435656 1.410849 2.828017 7.875347 8.782761 0.000000 2.920604 7.760427 4.214061 11.171138 9.366142 9.884324 2.464500 7.535048 3.809206 6.258394 8.847743 5.043670 2.833447 1.406342 9.155078 9.777004 2.464037 0.000000 1.956664 7.675054 5.054064 10.881049 8.899222 9.582226 2.824386 7.710162 4.323037 6.588994 9.088712 5.256932 2.431483 2.427390 9.044466 9.845245 1.410815 1.413699 0.000000 8.922645 3.429183 2.454399 6.718333 6.131866 5.755178 4.142460 2.165793 2.650429 1.097769 2.882369 2.121829 4.989510 5.048387 4.409030 4.216058 6.373820 6.417587 6.966187 0.000000 11.534652 3.345297 5.330712 5.170364 5.632305 4.703509 6.824469 2.219665 5.398852 3.010507 1.088198 4.366397 7.382472 7.873517 3.311297 2.257604 8.792141 9.208024 9.598513 2.879048 0.000000 6.928322 2.586839 3.376224 6.005052 4.425927 4.735739 2.804846 2.748296 2.250279 2.134854 4.152794 1.093583 2.693224 4.214532 3.975478 4.751386 4.046226 5.190445 5.103911 3.094772 4.886616 0.000000 5.069663 4.407004 4.105689 7.475302 5.505539 6.176795 2.199054 4.762259 2.841877 4.028078 6.164923 2.708610 1.093809 3.450905 5.727306 6.673196 2.151315 3.926886 3.411074 4.818937 6.893915 2.016816 0.000000 5.100317 7.046496 2.429633 10.617192 9.156993 9.394056 2.164818 6.446912 2.656356 5.033569 7.599430 4.139459 3.429725 1.094759 8.404117 8.737745 3.922551 2.179717 3.429155 4.864715 7.743084 4.731995 4.348305 0.000000 12.758592 3.344955 7.506153 2.814866 4.225709 2.968469 8.394922 3.350270 7.188273 4.747373 2.271017 5.819473 8.526507 9.662053 2.209638 1.086595 9.858448 10.859314 10.930595 5.150601 2.758399 5.833819 7.740131 9.780705 0.000000 3.021558 6.808721 5.850547 9.588234 7.425028 8.310964 3.455354 7.238133 4.753402 6.445002 8.640465 5.085734 2.179452 3.921438 8.068463 9.101353 1.093437 3.453289 2.180131 7.129793 9.360315 4.491721 2.475990 5.015987 10.153405 0.000000 3.023225 8.784933 4.860265 12.230083 10.451949 10.947833 3.456872 8.479335 4.677429 7.153767 9.755217 6.004878 3.926917 2.177866 10.179702 10.745237 3.452796 1.093489 2.182631 7.199880 10.043125 6.233656 5.020273 2.524297 11.821726 4.353767 0.000000 C13H8BrNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.0473999999998 AuxInfo=1/0/N:13,14,17,18,10,11,12,16,7,19,8,9,15,1,6,3,4,5,2/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27BrOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s2;s3s7;s8;s8;s9s10;s7;s7;s2s6;s11s15;s13;s14;s1s17s18;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6506843 0.0811651 0.0721654 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= 8385 NPrTT= 43479 LenC2= 7007 LenP2D= 22757. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 8.21D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -867.576731951929 -866.668930760219 0.907801191710 -867.305002076146 -0.636071315927 -864.953759979049 2.351242097097 -867.992927381114 -3.039167402064 -868.000128712558 -0.007201331445 -868.000482693879 -0.000353981321 -868.018028514211 -0.017545820332 -868.018901130670 -0.000872616459 -868.019083155790 -0.000182025120 -868.019141070792 -0.000057915002 -868.019146331325 -0.000005260534 -868.019148663483 -0.000002332157 -868.019149199577 -0.000000536094 -868.019149238957 -0.000000039380 -868.019149242869 -0.000000003912 -868.019149243390 -0.000000000521 -868.019149243422 -0.000000000032 -868.019149243409 0.000000000013 -868.019149243 19 8.552683206044e+02 -4.404770739238e+03 1.489722900813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387479. IVT= 149971 IEndB= 149971 NGot= 939524096 MDV= 707635970 LenX= 707635970 LenY= 707592680 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236245902. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 1.75D+03 2.42D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 1.58D+03 1.37D+01. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 4.84D+00 4.82D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 7.63D-03 1.02D-02. 76 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 1.96D-06 2.16D-04. 23 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 1.85D-10 1.71D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 1.79D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 427 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.551 -4.454 212.128 0.662 -0.409 64.154 836.830 -25.272 533.726 2.159 -0.981 93.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.800S 2017-11-19T12:41:54.000+01:00 -18.88285 -18.81247 -18.81056 -18.76746 -14.22974 -10.04350 -10.02026 -10.00796 -9.98740 -9.97031 -9.96373 -9.96055 -9.94562 -9.94528 -9.94494 -9.94252 -9.94112 -9.93616 -1.12497 -1.07501 -0.96593 -0.96080 -0.82216 -0.79697 -0.79236 -0.77114 -0.75055 -0.71220 -0.70603 -0.67461 -0.61690 -0.59427 -0.58442 -0.56905 -0.54510 -0.52300 -0.50582 -0.49365 -0.48886 -0.46512 -0.45500 -0.44808 -0.43675 -0.43551 -0.42234 -0.42010 -0.40847 -0.39825 -0.39687 -0.38850 -0.37586 -0.36057 -0.35699 -0.34371 -0.33168 -0.31349 -0.30463 -0.29156 -0.27651 -0.27010 -0.26909 -0.26077 -0.25061 -0.24190 -0.23893 -0.22469 -0.16309 -0.12911 -0.08511 -0.06886 -0.06074 -0.03572 -0.01227 0.01736 0.02309 0.03568 0.04642 0.05033 0.05753 0.06961 0.08345 0.08827 0.09265 0.09620 0.10217 0.12589 0.13237 0.14329 0.14509 0.15411 0.15727 0.16687 0.18659 0.19235 0.20631 0.20938 0.22413 0.22900 0.23972 0.24570 0.25369 0.25949 0.27304 0.27642 0.28234 0.28403 0.29363 0.30276 0.30857 0.30934 0.31024 0.33014 0.33248 0.33515 0.34379 0.35021 0.35363 0.36016 0.36334 0.37246 0.37831 0.37920 0.38028 0.38499 0.39144 0.40459 0.41073 0.41820 0.43764 0.44047 0.44885 0.46120 0.46440 0.47845 0.48046 0.49135 0.52041 0.52686 0.53782 0.54300 0.54707 0.56054 0.57095 0.59204 0.60625 0.61214 0.63382 0.63898 0.64775 0.66465 0.69854 0.70575 0.72801 0.73290 0.73943 0.75268 0.77081 0.78413 0.80684 0.82560 0.84159 0.85413 0.88170 0.89076 0.90391 0.92877 0.93902 0.94753 0.96972 0.97403 1.00451 1.03027 1.05157 1.10553 1.12677 1.13972 1.16467 1.20297 1.28653 1.30789 1.33025 1.36276 1.40146 1.46411 1.55012 1.65511 1.69566 1.72063 7.54073 22.22574 22.35659 22.38200 22.45671 22.49085 22.53651 22.54781 22.58235 22.66115 22.67398 22.67905 22.72765 22.75093 31.32065 41.43674 41.46463 41.53208 41.53492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O O N C C C C C C C C C C C C C H H H H H H H H 0.038230 -0.224116 -0.241977 -0.206574 -0.192267 0.050641 0.313595 0.391686 0.108116 -0.290040 -0.345247 -0.259370 -0.326227 -0.340169 0.272270 -0.302836 -0.195739 -0.188704 -0.214286 0.290518 0.277661 0.249487 0.234026 0.287126 0.297609 0.258259 0.258328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O O N C C C C C C C C C C C C C 0.038230 -0.224116 -0.241977 -0.206574 -0.192267 0.050641 0.313595 0.391686 0.108116 0.000478 -0.067586 -0.009883 -0.092202 -0.053043 0.272270 -0.005226 0.062519 0.069624 -0.214286 0.00000 4.31890881e-02 1.29873115e+00 2.31953561e-02 4.28550906e+02 -4.45374828e+00 2.12127791e+02 6.61943005e-01 -4.09069938e-01 6.41543253e+01 0.0002 0.0002 0.0005 1.7395 2.3787 3.7121 20.3719 26.9457 28.3883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3557 26.9402 28.3823 56.8818 78.6131 99.3448 104.0078 164.7501 175.2852 175.5879 192.9621 246.8127 262.8622 279.2462 344.8247 356.7038 404.2485 413.1035 462.2161 474.9298 495.1065 538.4336 563.9478 621.2278 629.9391 659.8078 679.8230 686.5898 721.4737 740.2495 745.8437 816.1327 831.2409 848.7002 855.2299 899.2509 908.8243 908.9696 924.2630 964.6594 991.6702 994.7072 1000.9975 1022.1557 1027.4468 1061.0555 1115.0743 1132.9596 1175.8880 1189.3120 1212.8962 1226.1592 1275.2095 1283.3527 1292.1574 1321.7369 1349.5676 1364.9577 1373.7289 1397.1638 1470.4141 1484.0369 1511.2546 1540.3416 1572.5135 1590.6633 1640.6896 3128.1941 3153.8397 3155.7542 3169.6269 3175.2664 3179.8747 3231.0725 3259.9465 4.5894 6.2187 13.1117 12.5094 9.7197 6.4520 10.0165 3.5304 12.7767 6.5808 8.2763 8.6911 5.2180 8.0950 3.7250 5.9146 2.8364 9.7060 7.8252 3.3701 7.5084 4.7453 5.4445 7.1355 3.7230 8.5240 7.2017 5.0463 8.5866 3.0631 8.8754 1.3129 1.3629 4.8263 1.4726 1.9546 6.5060 1.5572 6.3990 1.3751 5.0902 1.1347 1.3650 3.6913 1.2456 2.5553 1.3932 4.0198 2.0125 1.2091 3.2196 1.8270 1.9670 3.1180 2.1062 1.5834 8.3986 4.5902 3.9772 3.9175 2.5853 6.4320 10.6443 5.9781 7.4729 6.0761 6.4236 1.0908 1.0894 1.0888 1.0910 1.0960 1.0960 1.0965 1.1032 0.0011 0.0027 0.0062 0.0238 0.0354 0.0375 0.0638 0.0565 0.2313 0.1195 0.1816 0.3119 0.2124 0.3719 0.2610 0.4434 0.2731 0.9759 0.9850 0.4479 1.0844 0.8105 1.0202 1.6225 0.8704 2.1864 1.9610 1.4016 2.6334 0.9889 2.9089 0.5152 0.5548 2.0482 0.6346 0.9313 3.1661 0.7580 3.2207 0.7539 2.9493 0.6615 0.8058 2.2723 0.7748 1.6950 1.0207 3.0401 1.6395 1.0076 2.7906 1.6183 1.8846 3.0256 2.0720 1.6298 9.0125 5.0388 4.4221 4.5057 3.2934 8.3461 14.3233 8.3569 10.8876 9.0580 10.1878 6.2891 6.3841 6.3884 6.4578 6.5104 6.5297 6.7443 6.9074 2.4258 1.4409 1.1544 0.4974 4.9996 0.2467 2.8112 2.1819 2.4651 0.0463 4.1405 0.0586 0.5793 1.6625 2.3254 15.0636 0.0111 3.5008 15.2033 17.3543 6.1299 8.8520 0.9520 2.6779 7.0357 8.3157 14.2157 0.0191 24.2442 5.3713 25.9483 95.1937 1.6010 19.6225 32.4348 0.1767 11.7170 6.0273 1.0906 2.9871 135.8397 53.6882 1.7051 54.6793 31.3435 88.2403 17.7829 43.6156 4.9069 150.6485 505.5042 28.3278 146.8711 54.8358 78.0726 16.5113 151.3018 33.2447 23.1644 23.1377 63.0002 206.7505 101.2270 67.2719 18.8397 256.8650 83.6350 0.8417 3.2339 0.6000 2.7383 10.7083 2.8115 0.4463 6.1030 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 -0.01 -0.19 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 -0.01 -0.21 0.00 0.01 0.22 0.00 0.00 0.00 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