Gaussian 09 GINC-KIMIK2019 CBGUSER 000245279 EM64L-G09RevD.01 22-Jan-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 302.0432999999998 0 1 AuxInfo=1/0/N:16,17,12,13,18,10,11,9,15,14,1,7,4,5,6,8,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:26BrO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3;s4s5;s4;s8s9;s10;s10;s5s6s7;s2s6s11;s12;s13;s1s16s17;s4;s5;s12;s13;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11226.inp" -scrdir="/scratch/" chk=000245279.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 000245279 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 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 16 16 17 17 18 15 8 9 10 19 9 14 20 14 15 14 25 26 11 11 12 13 15 16 21 17 22 18 23 18 24 1.9036 1.2014 1.1872 1.3894 1.4394 1.0339 1.4076 1.4521 1.0236 1.2978 1.457 1.4183 1.0243 1.0143 1.426 1.4031 1.4063 1.4052 1.4755 1.3959 1.0916 1.3965 1.0911 1.3989 1.0937 1.3982 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 9 9 14 14 14 14 25 3 4 4 5 4 4 12 8 8 9 10 10 16 10 10 17 5 5 6 2 2 6 12 12 18 13 13 18 1 1 16 4 4 4 5 5 5 6 7 7 7 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 10 19 19 14 20 20 15 25 26 26 11 5 11 11 12 13 13 9 15 15 16 21 21 17 22 22 6 7 7 6 11 11 18 23 23 18 24 24 16 17 17 125.6939 117.4351 116.6176 117.966 120.6582 120.1118 122.6654 113.145 116.2291 111.1518 121.225 118.0276 121.9742 119.987 117.9533 121.0773 120.9389 115.6036 123.0561 121.3401 119.3566 120.6161 120.0271 119.3692 120.711 119.8935 122.9525 113.4418 123.5165 117.8937 127.2031 114.8977 119.5079 119.7981 120.6939 119.5101 119.7989 120.6882 119.3506 119.3373 121.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 9 9 19 19 14 14 20 20 9 9 20 20 15 15 14 14 25 25 26 26 3 3 4 4 5 5 4 4 13 13 4 4 12 12 8 8 9 9 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 24 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 14 14 15 15 14 14 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 11 5 11 12 13 12 13 4 11 4 11 6 7 6 7 5 7 2 11 5 6 5 6 9 15 8 15 8 15 16 21 16 21 17 22 17 22 2 6 2 6 18 23 18 23 18 24 18 24 1 17 1 17 1 16 1 16 10.5011 -170.7125 -175.4997 3.2867 -131.9642 50.026 53.9929 -124.0169 176.529 -2.2824 9.3563 -169.4551 2.5767 -174.0974 169.8221 -6.852 -3.8028 172.5368 -176.3673 4.4155 177.2156 0.5631 -52.3875 130.9599 179.2079 -0.9555 4.3829 -175.4567 -176.8539 3.3064 -178.4761 1.6608 -0.4634 179.6735 178.6763 0.5403 0.726 -177.41 -3.0938 176.0375 176.7336 -4.135 -0.2077 179.9537 179.6562 -0.1824 -0.3131 -179.7156 177.8384 -1.5641 -179.5324 0.6224 0.3048 -179.5404 179.7961 -0.3587 -0.8068 179.0384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 7626 NPrTT= 39447 LenC2= 6840 LenP2D= 22740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 7.18D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00767 0.01206 0.01309 0.01387 0.01478 0.01515 0.01546 0.01627 0.01812 0.01859 0.02024 0.02056 0.02074 0.02106 0.02113 0.02117 0.02127 0.02128 0.02167 0.03454 0.03610 0.05582 0.14669 0.15606 0.15993 0.15994 0.15998 0.16004 0.16025 0.16075 0.18350 0.21306 0.22001 0.22638 0.23086 0.23631 0.23919 0.24545 0.24912 0.24999 0.25023 0.25109 0.25919 0.28814 0.30316 0.33489 0.34395 0.34444 0.34625 0.34695 0.35865 0.36868 0.38378 0.40257 0.41594 0.41801 0.42724 0.43184 0.43591 0.43803 0.44134 0.44541 0.45203 0.45296 0.45945 0.46347 0.47458 0.50507 0.65781 0.87438 1.05540 RFO step: Lambda=-3.61092171D-07. 1 2 3 0.00199140 0.00000180 0.00000000 0.00000635 0.00000627 0.00000627 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 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 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 3.69876 2.37652 2.43439 2.58880 2.68514 1.97098 2.61109 2.68792 1.93498 2.48335 2.72164 2.60719 1.92352 1.92134 2.66821 2.69820 2.68276 2.68831 2.81850 2.66371 2.06935 2.66791 2.07032 2.66849 2.06636 2.66533 2.06685 2.24615 1.90433 2.13256 2.08062 2.08023 2.11977 2.11407 2.02629 2.16707 2.08972 2.10361 2.10914 2.08764 2.08573 2.07437 2.12553 2.08231 1.92435 2.26212 2.09629 2.10323 2.08901 2.09091 2.09986 2.10258 2.07807 2.16697 2.01013 2.10608 2.09713 2.16355 2.02250 2.08395 2.09593 2.10325 2.08491 2.09522 2.10264 2.08634 2.08522 2.11157 0.12192 -3.05901 -3.03763 0.06463 -2.44400 0.74544 0.71764 -2.37611 3.11329 0.01100 0.04750 -3.05480 0.00661 -3.13689 3.07063 -0.07287 -0.01775 3.12585 -3.13296 0.01072 3.12881 -0.01462 -0.02866 3.11110 3.13166 -0.04178 -0.00644 -3.11966 3.09635 -0.01688 -3.11041 0.04143 -0.01546 3.13638 3.12544 0.06311 0.03190 -3.03043 0.04301 -3.10075 -3.13313 0.00630 -0.01278 3.14045 3.11854 -0.01141 -0.01984 -3.13058 3.04360 -0.06714 -3.12821 0.02526 0.00169 -3.12803 -3.13869 -0.00896 -0.02809 3.10164 -0.00003 -0.00019 0.00005 -0.00009 0.00011 0.00002 -0.00004 0.00006 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00001 -0.00031 0.00005 -0.00003 -0.00003 0.00010 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00007 0.00005 0.00005 0.00000 -0.00005 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 0.00039 -0.00010 0.00011 0.00015 0.00006 -0.00001 0.00000 0.00018 -0.00016 -0.00001 0.00001 -0.00002 -0.00056 0.00014 -0.00007 -0.00005 -0.00013 0.00000 -0.00001 -0.00005 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00015 -0.00002 0.00016 0.00000 0.00010 -0.00011 -0.00014 0.00002 -0.00004 -0.00009 0.00017 0.00007 -0.00005 -0.00001 0.00004 -0.00013 0.00009 0.00010 0.00002 -0.00012 -0.00005 0.00001 0.00004 -0.00004 -0.00006 0.00011 0.00000 0.00003 -0.00003 -0.00013 -0.00008 0.00021 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00005 -0.00034 -0.00018 -0.00047 -0.00031 0.00061 0.00056 0.00076 0.00071 0.00005 -0.00011 0.00006 -0.00010 0.00028 -0.00018 0.00028 -0.00018 -0.00042 0.00007 -0.00021 0.00038 -0.00026 -0.00070 -0.00057 -0.00102 0.00017 0.00009 -0.00013 -0.00007 0.00003 0.00010 -0.00004 -0.00009 0.00000 -0.00004 0.00001 -0.00015 -0.00004 -0.00020 0.00048 -0.00014 0.00040 -0.00022 0.00004 0.00001 0.00009 0.00005 0.00004 -0.00003 0.00019 0.00012 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00006 0.00007 -0.00005 -0.00014 -0.00001 -0.00014 0.00026 -0.00003 -0.00012 0.00011 -0.00001 -0.00012 0.00014 0.00003 -0.00001 0.00001 -0.00046 0.00007 -0.00006 -0.00005 0.00027 0.00008 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00007 0.00002 -0.00030 0.00011 0.00019 0.00002 -0.00009 0.00009 0.00008 0.00012 0.00004 -0.00014 -0.00025 -0.00005 -0.00004 0.00009 0.00016 -0.00029 0.00014 0.00007 0.00006 -0.00009 -0.00011 0.00005 0.00006 -0.00004 -0.00011 0.00018 -0.00003 -0.00002 0.00005 0.00011 -0.00004 -0.00007 0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 -0.00053 -0.00053 -0.00012 -0.00012 0.00228 0.00211 0.00182 0.00165 -0.00050 -0.00050 -0.00090 -0.00090 0.00083 0.00065 0.00123 0.00105 0.00002 0.00021 -0.00074 -0.00107 0.00055 0.00038 0.00164 0.00147 -0.00136 -0.00005 0.00059 -0.00058 0.00059 -0.00058 0.00009 -0.00004 0.00024 0.00012 0.00003 -0.00032 -0.00014 -0.00049 -0.00043 -0.00008 0.00099 0.00134 -0.00017 -0.00008 -0.00004 0.00005 -0.00004 0.00000 0.00030 0.00033 0.00008 -0.00002 -0.00001 -0.00011 0.00002 0.00012 -0.00001 0.00009 -0.00015 -0.00005 0.00038 -0.00024 0.00036 0.00012 -0.00006 0.00010 0.00000 0.00006 -0.00002 0.00003 -0.00001 -0.00001 -0.00101 0.00021 -0.00013 -0.00010 0.00014 0.00008 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00006 0.00000 -0.00045 0.00009 0.00036 0.00003 0.00001 -0.00001 -0.00004 0.00017 0.00004 -0.00020 -0.00008 0.00001 -0.00009 0.00008 0.00021 -0.00042 0.00023 0.00017 0.00007 -0.00020 -0.00016 0.00006 0.00010 -0.00008 -0.00017 0.00029 -0.00002 0.00000 0.00002 -0.00002 -0.00013 0.00015 0.00003 -0.00002 -0.00001 -0.00003 0.00006 -0.00003 0.00003 -0.00005 0.00002 -0.00088 -0.00070 -0.00060 -0.00043 0.00289 0.00266 0.00258 0.00236 -0.00044 -0.00061 -0.00083 -0.00100 0.00111 0.00047 0.00151 0.00086 -0.00040 0.00028 -0.00095 -0.00070 0.00030 -0.00032 0.00107 0.00045 -0.00119 0.00004 0.00046 -0.00064 0.00063 -0.00048 0.00004 -0.00012 0.00024 0.00007 0.00004 -0.00047 -0.00018 -0.00069 0.00005 -0.00022 0.00139 0.00112 -0.00012 -0.00006 0.00005 0.00011 0.00000 -0.00003 0.00049 0.00045 0.00005 -0.00006 -0.00001 -0.00012 0.00001 0.00012 0.00005 0.00016 3.69861 2.37647 2.43477 2.58856 2.68551 1.97110 2.61102 2.68802 1.93498 2.48341 2.72162 2.60722 1.92351 1.92134 2.66719 2.69841 2.68264 2.68821 2.81864 2.66378 2.06931 2.66788 2.07031 2.66845 2.06637 2.66539 2.06685 2.24571 1.90443 2.13292 2.08065 2.08024 2.11976 2.11402 2.02647 2.16710 2.08952 2.10354 2.10916 2.08755 2.08582 2.07458 2.12511 2.08254 1.92452 2.26219 2.09608 2.10307 2.08907 2.09101 2.09977 2.10240 2.07837 2.16695 2.01013 2.10610 2.09711 2.16342 2.02264 2.08398 2.09591 2.10324 2.08489 2.09528 2.10260 2.08636 2.08517 2.11159 0.12105 -3.05971 -3.03822 0.06420 -2.44111 0.74811 0.72022 -2.37375 3.11285 0.01039 0.04667 -3.05580 0.00772 -3.13642 3.07214 -0.07201 -0.01815 3.12613 -3.13391 0.01002 3.12911 -0.01494 -0.02759 3.11155 3.13047 -0.04174 -0.00598 -3.12031 3.09698 -0.01735 -3.11037 0.04131 -0.01522 3.13646 3.12548 0.06264 0.03172 -3.03112 0.04306 -3.10097 -3.13174 0.00742 -0.01291 3.14039 3.11859 -0.01130 -0.01984 -3.13061 3.04408 -0.06669 -3.12816 0.02519 0.00168 -3.12815 -3.13868 -0.00884 -0.02804 3.10180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000041 0.007102 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.821153e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 16 16 17 17 18 15 8 9 10 19 9 14 20 14 15 14 25 26 11 11 12 13 15 16 21 17 22 18 23 18 24 1.9573 1.2576 1.2882 1.3699 1.4209 1.043 1.3817 1.4224 1.0239 1.3141 1.4402 1.3797 1.0179 1.0167 1.412 1.4278 1.4197 1.4226 1.4915 1.4096 1.0951 1.4118 1.0956 1.4121 1.0935 1.4104 1.0937 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0003|-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 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 9 9 10 9 9 14 14 14 14 25 3 4 4 5 4 4 12 8 8 9 10 10 16 10 10 17 5 5 6 2 2 6 12 12 18 13 13 18 1 1 16 4 4 4 5 5 5 6 7 7 7 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 10 19 19 14 20 20 15 25 26 26 11 5 11 11 12 13 13 9 15 15 16 21 21 17 22 22 6 7 7 6 11 11 18 23 23 18 24 24 16 17 17 128.695 109.1102 122.1867 119.2108 119.1882 121.4539 121.1271 116.0979 124.1639 119.732 120.5282 120.8451 119.6132 119.5037 118.8526 121.7838 119.3075 110.2574 129.6098 120.1085 120.5061 119.6913 119.8 120.313 120.4689 119.0649 124.1583 115.172 120.6696 120.1569 123.9625 115.8805 119.4014 120.0879 120.5073 119.4567 120.0471 120.4723 119.5383 119.4741 120.9841 -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 = 0.0001|-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 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 10 10 19 19 9 9 19 19 14 14 20 20 9 9 20 20 15 15 14 14 25 25 26 26 3 3 4 4 5 5 4 4 13 13 4 4 12 12 8 8 9 9 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 14 14 15 15 14 14 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 11 5 11 12 13 12 13 4 11 4 11 6 7 6 7 5 7 2 11 5 6 5 6 9 15 8 15 8 15 16 21 16 21 17 22 17 22 2 6 2 6 18 23 18 23 18 24 18 24 1 17 1 17 1 16 1 6.9855 -175.2684 -174.0431 3.703 -140.0308 42.7106 41.1177 -136.1409 178.3787 0.6301 2.7216 -175.0269 0.3788 -179.7305 175.934 -4.1753 -1.0169 179.0981 -179.5053 0.6139 179.2676 -0.8375 -1.6419 178.253 179.4312 -2.3938 -0.3687 -178.7435 177.4079 -0.9669 -178.2136 2.3738 -0.8859 179.7016 179.0744 3.6157 1.8279 -173.6308 2.4643 -177.66 -179.5149 0.3608 -0.7325 179.9346 178.6794 -0.6535 -1.1368 -179.3688 174.3853 -3.8467 -179.2331 1.4471 0.097 -179.2229 -179.8339 -0.5136 -1.6096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0432999999998 AuxInfo=1/0/N:16,17,12,13,18,10,11,9,15,14,1,7,4,5,6,8,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:26BrO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3;s4s5;s4;s8s9;s10;s10;s5s6s7;s2s6s11;s12;s13;s1s16s17;s4;s5;s12;s13;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.655234 0.000000 10.005442 2.791606 0.000000 6.116773 4.833099 3.944350 0.000000 6.810050 4.073166 4.701942 2.397927 0.000000 9.214079 2.281305 4.286557 4.210321 2.417203 0.000000 8.143957 4.669602 6.378532 4.792774 2.399708 2.393436 0.000000 8.834749 2.989790 1.187157 2.758767 3.699330 3.813762 5.623683 0.000000 7.043098 3.638160 3.494411 1.389446 1.407629 2.822800 3.690569 2.394017 0.000000 4.678013 6.138613 5.361480 1.439380 2.900038 5.153018 5.109821 4.179396 2.517166 0.000000 8.402066 2.400853 2.279908 2.442096 2.433982 2.471870 4.201756 1.425995 1.403073 3.789924 0.000000 4.168696 7.162205 6.183788 2.438713 4.011004 6.252868 6.091750 5.037624 3.627001 1.406332 4.819809 0.000000 4.168619 6.637367 6.150973 2.476818 3.083706 5.370858 4.961704 4.995585 3.135286 1.405224 4.431996 2.446316 0.000000 8.079326 3.468830 4.965875 3.715499 1.452065 1.297794 1.418288 4.215338 2.450906 4.351399 2.791086 5.435528 4.428435 0.000000 9.481469 1.201431 2.854888 3.792740 2.875208 1.457049 3.741756 2.550638 2.509798 5.026115 1.475465 6.087797 5.488936 2.418361 0.000000 2.862067 8.442628 7.541014 3.719788 4.976942 7.339131 6.817180 6.386883 4.838677 2.418906 6.111732 1.395901 2.813164 6.381989 7.327799 0.000000 2.861266 8.003216 7.515406 3.745299 4.265595 6.604658 5.829597 6.354932 4.482650 2.418616 5.811774 2.813207 1.396495 5.549964 6.839355 2.438222 0.000000 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78328 -18.73707 -14.08932 -14.08261 -14.07387 -14.04560 -13.99651 -10.04581 -10.04510 -10.00272 -9.99365 -9.98991 -9.95434 -9.95381 -9.95291 -9.95199 -9.93853 -1.08671 -0.97944 -0.95911 -0.91445 -0.85953 -0.83798 -0.82753 -0.78948 -0.76084 -0.73264 -0.70079 -0.65684 -0.61422 -0.60832 -0.59230 -0.58288 -0.54314 -0.53322 -0.51601 -0.49081 -0.48042 -0.46900 -0.45925 -0.45720 -0.43647 -0.43081 -0.42628 -0.41988 -0.40026 -0.39077 -0.36874 -0.36559 -0.35925 -0.35766 -0.34409 -0.34340 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0.01718 -0.08039 0.02434 0.26275 -0.31376 -0.22430 0.60104 0.31611 -0.01766 -0.37508 0.29800 -0.05381 -0.01137 0.64455 -0.46913 0.64227 -0.03082 -0.15846 -0.10300 -0.41081 0.53944 0.22397 -0.14480 0.22247 0.35016 -0.13405 0.31672 -0.29581 0.15308 0.44309 -0.30705 -0.43748 1.68750 0.91647 -0.03172 -0.11677 0.30199 -0.49978 0.19054 -0.04691 -0.01329 0.02596 0.20137 0.17255 0.06876 -0.09759 0.06390 0.26580 0.40046 0.06102 -0.53032 0.16921 -0.56436 0.14501 0.01131 -0.02646 -0.05502 -0.03727 -0.04735 0.00014 -0.00093 0.00195 -0.00711 -0.00065 -0.00386 0.01332 -0.00485 -0.01130 -0.00834 0.00112 -0.00809 -0.02636 -0.00089 -0.00271 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21369 0.79202 0.97369 1.32384 1.37189 0.18777 0.50152 0.53132 0.00938 0.01900 0.02308 1.13246 0.85917 0.97881 0.82979 1.10322 1.32034 0.98025 0.20595 0.38871 0.33649 1.13257 0.85897 0.98556 0.90684 1.12632 1.30174 0.92335 0.22763 0.38645 0.31447 1.15904 0.83122 0.81122 0.76441 0.93838 1.00019 1.19437 0.09725 0.20831 0.46856 1.15912 0.83116 0.82190 0.75667 0.99071 0.95804 1.16902 0.20092 0.12308 0.45699 1.15970 0.83036 0.88393 0.71136 1.04869 1.00779 0.89548 0.09929 0.08039 0.30453 1.15924 0.83114 0.83518 0.76482 1.03251 0.92527 1.14919 0.24456 0.17672 0.47640 1.15995 0.82996 0.92276 0.74314 1.09574 0.97976 0.77151 0.11714 0.16858 0.22777 1.17446 0.81404 0.77909 0.22749 0.92139 0.82347 0.78174 -0.03708 -0.05980 0.17088 1.17435 0.81411 0.75891 0.34314 0.81830 0.86307 0.90467 -0.07691 0.09968 -0.09010 1.17419 0.81395 0.74833 0.42727 0.88866 0.85467 0.90013 0.01662 0.08375 0.26842 1.17436 0.81404 0.75391 0.54409 0.91341 0.84062 0.87535 0.07230 0.23194 0.17621 1.17434 0.81404 0.75250 0.52711 0.92661 0.83734 0.87361 0.11466 0.19697 0.16984 1.17447 0.81440 0.78315 0.22404 0.86010 0.84805 0.80481 0.19017 0.00729 0.18881 1.17445 0.81400 0.79012 0.26086 0.90735 0.85935 0.76340 0.09534 0.14578 0.16862 1.17437 0.81407 0.75699 0.50985 0.92836 0.82004 0.87633 0.04132 0.10972 0.11200 1.17437 0.81405 0.75559 0.51557 0.90507 0.83756 0.88325 -0.06437 0.20037 0.13079 1.17445 0.81402 0.74695 0.66636 0.79706 0.85689 0.90987 -0.02898 0.18411 0.13674 0.46974 0.17997 0.48435 0.16981 0.51254 0.21778 0.51392 0.20097 0.51149 0.22796 0.51192 0.22861 0.48723 0.17261 0.50030 0.19962 9.0009 4.8881 0.0071 10.2425 -155.6150 -104.9714 -108.0788 -15.1118 -2.0086 8.4117 -32.7266 17.9170 14.8096 -15.1118 -2.0086 8.4117 3.0330 52.7371 19.4094 -44.2441 21.1901 -8.0052 -50.9292 -19.6050 9.5672 11.2603 -8662.8460 -1299.8278 -293.1466 -344.3651 -81.9272 -459.3752 36.1322 -43.7806 6.8070 -1600.5204 -1288.4458 -298.2886 51.2352 -5.5013 -68.4914 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 0 302.0432999999998 AuxInfo=1/0/N:16,17,12,13,18,10,11,9,15,14,1,7,4,5,6,8,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:26BrO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3;s4s5;s4;s8s9;s10;s10;s5s6s7;s2s6s11;s12;s13;s1s16s17;s4;s5;s12;s13;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.851380 0.000000 9.982368 2.939472 0.000000 6.201136 4.843149 3.878233 0.000000 7.044454 4.114930 4.746980 2.393096 0.000000 9.459416 2.340009 4.426822 4.206687 2.418506 0.000000 8.467730 4.680785 6.430490 4.758487 2.365596 2.340955 0.000000 8.744122 3.094909 1.288225 2.597093 3.623346 3.847267 5.549593 0.000000 7.161073 3.695961 3.543358 1.369932 1.381728 2.837053 3.636845 2.329883 0.000000 4.780799 6.175716 5.263557 1.420917 2.970987 5.207736 5.173155 3.995783 2.515869 0.000000 8.522096 2.429365 2.345424 2.418370 2.427150 2.484765 4.156461 1.411953 1.427827 3.781375 0.000000 4.243706 7.216460 5.952845 2.445665 4.192170 6.390738 6.336476 4.761323 3.674660 1.419657 4.810267 0.000000 4.244431 6.733305 6.220849 2.484387 3.097691 5.423873 4.921869 4.956954 3.141042 1.422595 4.491232 2.452830 0.000000 8.321104 3.530453 5.054625 3.682765 1.422386 1.314132 1.379668 4.178200 2.418808 4.391597 2.779097 5.595733 4.423281 0.000000 9.650738 1.257600 3.017857 3.780900 2.857912 1.440230 3.672151 2.627437 2.529782 5.042694 1.491488 6.141569 5.541607 2.399578 0.000000 2.924088 8.535892 7.341731 3.741986 5.189450 7.521393 7.125819 6.145720 4.904691 2.456414 6.134211 1.409573 2.831739 6.587074 7.416015 0.000000 2.921809 8.130209 7.565158 3.768704 4.345743 6.713143 5.891396 6.302085 4.516602 2.458524 5.887193 2.830416 1.411798 5.616630 6.924870 2.456415 0.000000 1.957299 8.924432 8.040801 4.243892 5.236152 7.645434 6.915326 6.794053 5.230694 2.823522 6.574622 2.436239 2.437405 6.579854 7.739903 1.412102 1.410431 0.000000 6.793893 4.787505 3.203142 1.042996 3.249572 4.660331 5.585592 2.015590 1.974871 2.164653 2.431494 2.784865 3.348256 4.390906 3.917645 4.152502 4.554090 4.862457 0.000000 6.186531 5.136397 5.607398 2.599304 1.023948 3.331824 2.572162 4.410347 2.082690 2.647410 3.351883 3.798255 2.501682 2.142810 3.879842 4.580139 3.567780 4.469037 3.601360 0.000000 5.096332 7.136398 5.596454 2.664311 4.618595 6.592447 6.818131 4.514857 3.888306 2.180511 4.792742 1.095051 3.445447 5.955768 6.167021 2.172613 3.925434 3.429368 2.653764 4.398127 0.000000 5.087338 6.274449 6.091394 2.740083 2.753301 4.874712 4.355647 4.877937 2.982532 2.191948 4.233864 3.448598 1.095569 3.898880 5.098227 3.924096 2.167080 3.423901 3.625167 2.296357 4.356251 0.000000 3.029255 9.371305 8.004441 4.618197 6.160517 8.449808 8.086081 6.867908 5.818083 3.446694 6.977476 2.174396 3.925185 7.545252 8.288910 1.093471 3.446967 2.181152 4.885409 5.566842 2.502001 5.017099 0.000000 3.025700 8.711828 8.361879 4.656376 4.877026 7.150513 6.090213 7.112403 5.235213 3.449435 6.591351 3.923927 2.176176 6.006098 7.502631 3.446998 1.093730 2.179487 5.479768 4.058836 5.018975 2.492511 4.350201 0.000000 9.452787 4.748062 6.883418 5.657640 3.280666 2.507148 1.017885 6.142361 4.450334 6.162077 4.731355 7.327149 5.922144 2.043314 3.944410 8.138107 6.888306 7.927410 6.420875 3.583302 7.766602 5.306201 9.089794 7.039520 0.000000 7.781268 5.603505 7.099783 4.882607 2.594421 3.279583 1.016731 6.105029 3.971409 5.011532 4.767046 6.112102 4.569555 2.124309 4.519421 6.722029 5.343560 6.368879 5.814656 2.382591 6.707530 4.062641 7.676235 5.444470 1.759645 0.000000 0.8043592 0.1149102 0.1023581 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= 191 191 192 192 192 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7626 NPrTT= 39447 LenC2= 6825 LenP2D= 22658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 7.72D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -821.994771985006 -821.976198580288 0.018573404718 -821.990650608791 -0.014452028503 -820.768861516823 1.221789091968 -822.288632553129 -1.519771036306 -822.273164011782 0.015468541347 -822.305365377821 -0.032201366039 -822.348825541220 -0.043460163398 -822.348863727521 -0.000038186301 -822.349088538424 -0.000224810903 -822.349110710991 -0.000022172567 -822.349118304298 -0.000007593307 -822.349119064490 -0.000000760193 -822.349119205247 -0.000000140756 -822.349119218706 -0.000000013460 -822.349119220973 -0.000000002266 -822.349119221333 -0.000000000360 -822.349119221394 -0.000000000061 -822.349119221412 -0.000000000018 -822.349119221 19 8.104930830412e+02 -4.293025363665e+03 1.470598776521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.54121385e+00 1.92312198e+00 2.80102399e-03 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 35 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019392308 0.006286820 0.001066018 -0.075869070 -0.031793883 0.001662930 -0.121344595 -0.066873883 0.012428885 0.001112530 0.003964860 0.002839909 -0.017827880 -0.006116397 -0.000873126 -0.004153863 0.010171821 -0.002117643 -0.009765454 -0.011948868 0.007905430 0.138217359 0.054041533 -0.013246249 0.021751971 0.005150793 0.000942126 -0.019992344 -0.006312990 -0.005191028 -0.016836367 0.001406890 0.000913900 -0.001536360 -0.003659083 -0.002462208 -0.004599461 0.002313403 0.004238115 0.019088845 -0.001042782 -0.003564500 0.067436610 0.038610258 -0.002436606 0.008080817 -0.005772113 -0.008673424 0.002311208 0.008512702 0.008987418 -0.001959856 -0.000623291 -0.000344891 -0.011453317 0.006061754 0.000137331 0.000133909 -0.001498614 -0.000844522 -0.001811821 -0.000526221 -0.001205178 -0.001749220 -0.000232964 0.001447291 0.000621881 0.000545494 0.000295456 0.000931461 0.000011775 0.000168655 -0.002626350 -0.003981807 -0.003814945 0.012447060 0.003304793 0.001740857 0.138217359 0.027271749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.377850865428 -822.377931274785 -0.000080409357 -822.377926015742 0.000005259043 -822.377932476029 -0.000006460287 -822.377932468707 0.000000007322 -822.377932630274 -0.000000161567 -822.377932652713 -0.000000022439 -822.377932653617 -0.000000000904 -822.377932653645 -0.000000000028 -822.377932653665 -0.000000000020 -822.377932653666 -0.000000000001 -822.377932654 11 8.098656896090e+02 -4.277236111695e+03 1.463017915784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773928 -18.732263 -14.101298 -14.079316 -14.077193 -14.058606 -14.000946 -10.056360 -10.048280 -10.004496 -10.001597 -9.995412 -9.960060 -9.959746 -9.957872 -9.955931 -9.949669 -1.006447 -0.982400 -0.940089 -0.925289 -0.871831 -0.833736 -0.832799 -0.787309 -0.761522 -0.730259 -0.704867 -0.669883 -0.620748 -0.616910 -0.599179 -0.593042 -0.550290 -0.546455 -0.524181 -0.490724 -0.484416 -0.478881 -0.462085 -0.459114 -0.445432 -0.434710 -0.426021 -0.406963 -0.394746 -0.381726 -0.367787 -0.365118 -0.357846 -0.347622 -0.335119 -0.325362 -0.317201 -0.282125 -0.279784 -0.278399 -0.249919 -0.238354 -0.230841 -0.216077 -0.202505 -0.152197 -0.122380 -0.091179 -0.086766 -0.071516 -0.054458 -0.036669 -0.001934 0.025514 0.030465 0.039158 0.045648 0.051407 0.055693 0.065532 0.078001 0.081650 0.105309 0.108818 0.117709 0.130359 0.139220 0.143728 0.152128 0.158402 0.180391 0.180935 0.186325 0.213055 0.217054 0.226690 0.242807 0.247414 0.254265 0.261287 0.276906 0.280638 0.283877 0.295709 0.305591 0.307963 0.311192 0.318520 0.329417 0.332665 0.343173 0.346612 0.348529 0.360150 0.371432 0.372323 0.378712 0.379978 0.383265 0.396274 0.403190 0.413231 0.417438 0.428755 0.438457 0.445681 0.451597 0.458766 0.482128 0.488482 0.492108 0.503021 0.511259 0.532010 0.542393 0.559198 0.569736 0.584760 0.598177 0.604887 0.618384 0.626673 0.673275 0.674984 0.682700 0.696529 0.702761 0.713321 0.729005 0.750290 0.767460 0.776612 0.801764 0.807624 0.832805 0.839558 0.874794 0.881336 0.894844 0.901672 0.911678 0.919667 0.933185 0.969454 0.983087 0.996843 1.043713 1.060810 1.075475 1.115358 1.136739 1.155313 1.185710 1.267899 1.305884 1.375993 1.387872 1.403911 1.410369 1.517736 1.694148 1.748258 7.448772 22.238031 22.324463 22.396150 22.470829 22.519640 22.532467 22.575109 22.637295 22.666688 22.722121 31.398738 31.438981 31.447448 31.512690 31.520319 41.517780 41.577917 29.117492 29.116848 22.043944 22.046880 22.044032 22.046132 22.044911 15.959233 15.956236 15.957346 15.957077 15.957473 15.954700 15.954878 15.955036 15.954679 15.952070 2.504765 1.915160 2.412216 2.079474 2.013990 1.523255 2.011791 1.285765 1.533322 1.613004 1.693593 1.858421 1.738480 1.666693 1.606647 1.671215 1.697461 1.381193 1.512317 1.687828 1.727035 1.513686 1.367425 1.464733 1.309147 1.382555 1.192962 2.285274 1.218157 1.319914 1.392050 1.296093 1.380982 2.412237 1.667805 1.865466 1.392746 1.361316 0.787029 1.127588 1.348763 1.985599 1.902895 1.863420 2.416500 2.525912 2.220775 1.414300 1.685788 1.440481 2.089936 2.052962 1.302975 0.338197 0.624657 0.789943 1.232895 1.598169 1.478440 1.445976 1.897007 1.894158 1.389532 1.811021 1.537274 1.784850 1.668510 1.858985 2.277352 1.490059 1.794690 1.639997 1.624668 1.481894 2.120459 1.556974 1.706757 1.362796 1.297916 1.492228 1.422327 1.485159 1.822723 1.395438 2.045707 1.855677 2.080237 1.431071 1.658579 1.789290 1.805136 1.874344 1.736446 1.684577 1.569083 1.971441 1.766595 1.606317 2.239624 2.143215 2.306230 2.066605 1.863296 2.051107 1.908450 1.265063 2.639477 2.733544 2.067463 2.016617 2.765254 2.142348 2.264785 3.054555 2.115426 2.538233 3.308999 2.257725 2.375008 2.363499 2.096266 2.243653 2.370096 2.323849 2.247583 2.103879 2.211572 2.270275 2.565369 2.355954 2.406410 2.631934 2.625072 2.581692 2.772263 2.681119 2.807721 2.744972 2.858898 2.961406 2.915600 2.724155 2.833732 2.776975 2.819678 3.047410 2.866584 2.784400 2.743095 2.674093 2.661257 2.860427 2.757464 3.405352 2.844925 3.966683 3.778024 3.597688 3.281401 4.054830 5.025833 5.165107 3.354639 57.404277 57.408429 57.400942 57.403894 57.406903 57.399195 57.389795 57.395185 57.393781 57.381436 80.072707 80.072606 80.071010 80.069505 80.071243 105.844700 105.842615 8.098656896090D+02 PT2787.400S 2018-01-22T15:14:51.000+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 Br O O N N N N N C C C C C C C C C C H H H H H H H H 0.052806 -0.135187 -0.163899 -0.472941 -0.467614 -0.021532 -0.595033 -0.016306 0.404312 0.390785 -0.175992 -0.396218 -0.387014 0.104699 0.020730 -0.143045 -0.152257 -0.257473 0.350293 0.345840 0.269675 0.285101 0.260556 0.259471 0.340161 0.300082 0.00000 -14.05861 -14.00095 -10.05636 -10.04828 -10.00450 -10.00160 -9.99541 -9.96006 -9.95975 -9.95787 -9.95593 -9.94967 -1.00645 -0.98240 -0.94009 -0.92529 -0.87183 -0.83374 -0.83280 -0.78731 -0.76152 -0.73026 -0.70487 -0.66988 -0.62075 -0.61691 -0.59918 -0.59304 -0.55029 -0.54645 -0.52418 -0.49072 -0.48442 -0.47888 -0.46209 -0.45911 -0.44543 -0.43471 -0.42602 -0.40696 -0.39475 -0.38173 -0.36779 -0.36512 -0.35785 -0.34762 -0.33512 -0.32536 -0.31720 -0.28212 -0.27978 -0.27840 -0.24992 -0.23835 -0.23084 -0.21608 -0.20250 -0.15220 -0.12238 -0.09118 -0.08677 -0.07152 -0.05446 -0.03667 -0.00193 0.02551 0.03046 0.03916 0.04565 0.05141 0.05569 0.06553 0.07800 0.08165 0.10531 0.10882 0.11771 0.13036 0.13922 0.14373 0.15213 0.15840 0.18039 0.18093 0.18633 0.21306 0.21705 0.22669 0.24281 0.24741 0.25427 0.26129 0.27691 0.28064 0.28388 0.29571 0.30559 0.30796 0.31119 0.31852 0.32942 0.33267 0.34317 0.34661 0.34853 0.36015 0.37143 0.37232 0.37871 0.37998 0.38326 0.39627 0.40319 0.41323 0.41744 0.42875 0.43846 0.44568 0.45160 0.45877 0.48213 0.48848 0.49211 0.50302 0.51126 0.53201 0.54239 0.55920 0.56974 0.58476 0.59818 0.60489 0.61838 0.62667 0.67328 0.67498 0.68270 0.69653 0.70276 0.71332 0.72901 0.75029 0.76746 0.77661 0.80176 0.80762 0.83281 0.83956 0.87479 0.88134 0.89484 0.90167 0.91168 0.91967 0.93319 0.96945 0.98309 0.99684 1.04371 1.06081 1.07548 1.11536 1.13674 1.15531 1.18571 1.26790 1.30588 1.37599 1.38787 1.40391 1.41037 1.51774 1.69415 1.74826 7.44877 22.23803 22.32446 22.39615 22.47083 22.51964 22.53247 22.57511 22.63730 22.66669 22.72212 31.39874 31.43898 31.44745 31.51269 31.52032 41.51778 41.57792 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77393 -18.73226 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21509 0.78647 0.95281 1.33614 1.36743 0.18978 0.51720 0.54218 0.00886 0.02116 0.02282 1.13257 0.85909 0.98170 0.85781 1.08439 1.29924 0.97597 0.24204 0.39701 0.35184 1.13277 0.85884 0.99407 0.93996 1.12046 1.22196 0.92950 0.29501 0.38341 0.34259 1.15903 0.83119 0.81493 0.75724 0.94947 1.02183 1.17325 0.07642 0.22157 0.45447 1.15906 0.83120 0.82278 0.73112 0.99153 0.97506 1.17955 0.18257 0.11498 0.46309 1.15969 0.83039 0.88242 0.71615 1.03314 0.99448 0.92504 0.10406 0.07525 0.31228 1.15905 0.83139 0.81922 0.73145 0.99974 0.94800 1.21171 0.19920 0.18101 0.53900 1.16006 0.82994 0.91867 0.78676 1.08317 0.93574 0.77864 0.18661 0.11885 0.26807 1.17442 0.81404 0.78033 0.21935 0.92677 0.83598 0.78087 -0.03749 -0.05643 0.17245 1.17436 0.81416 0.75970 0.33707 0.82182 0.87366 0.88374 -0.07584 0.03599 -0.04380 1.17424 0.81398 0.75028 0.43749 0.88269 0.84943 0.88715 0.01435 0.04130 0.25609 1.17437 0.81407 0.75288 0.55693 0.90770 0.86038 0.84900 0.07581 0.22099 0.18770 1.17435 0.81409 0.74914 0.54686 0.91989 0.85254 0.85395 0.13108 0.19520 0.17953 1.17443 0.81441 0.78437 0.16187 0.86736 0.85530 0.80994 0.18547 0.00387 0.17443 1.17451 0.81406 0.78819 0.28179 0.88864 0.85102 0.75625 0.09391 0.14060 0.18239 1.17440 0.81409 0.75817 0.52034 0.92617 0.83653 0.84697 0.02837 0.09992 0.13931 1.17440 0.81408 0.75622 0.52892 0.90002 0.85445 0.85615 -0.06662 0.19055 0.15112 1.17452 0.81404 0.74700 0.67270 0.77301 0.86856 0.88490 -0.00731 0.15600 0.15846 0.45847 0.17829 0.48600 0.17209 0.51114 0.22422 0.51330 0.20307 0.51083 0.22850 0.51134 0.23007 0.48151 0.15492 0.49198 0.19172 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 Br O O N N N N N C C C C C C C C C C H H H H H H H H 0.040058 -0.181674 -0.218566 -0.459412 -0.450934 -0.032911 -0.619759 -0.066503 0.389703 0.419139 -0.106995 -0.399824 -0.416619 0.168561 0.028630 -0.144287 -0.159290 -0.241867 0.363244 0.341908 0.264634 0.283627 0.260667 0.258592 0.363572 0.316307 0.00000 3.72156756e+00 2.67653123e+00 -1.49403757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4593 6.8031 -0.3797 11.6578 -160.5143 -102.7976 -109.9178 -17.8373 -2.3858 4.1588 -36.1044 21.6123 14.4921 -17.8373 -2.3858 4.1588 4.4520 85.0488 21.9214 -39.7086 27.2314 -0.6505 -56.2194 -16.1680 3.3781 19.5430 -9004.5681 -1312.6177 -258.4605 -329.8321 -102.1755 -429.0804 -72.4054 -44.7877 -51.8672 -1640.1139 -1348.1407 -294.8630 33.2946 -21.8042 -48.8495 0 -822.3779327 3.922E-9 8.664E-5 -26.8427096,16.0682195,10.7744902,-13.2616201,-1.7737843,3.0919925 C01 [X(C10H8Br1N5O2)] 3.7215676 2.6765312 -0.1494038 @ -0.000028442 -0.000011645 0.000001633 0.000179963 0.000065371 0.000006026 -0.000055441 -0.000013700 0.000009256 -0.000191441 -0.000003124 0.000037715 0.000063278 -0.000056942 0.000035056 0.000076280 0.000012911 0.000051202 -0.000006036 -0.000029450 0.000012023 0.000011348 0.000323855 0.000020663 0.000098333 0.000089047 -0.000025773 0.000200548 0.000049084 -0.000033442 0.000092239 -0.000440019 -0.000049958 -0.000069950 -0.000004333 -0.000039100 -0.000026715 -0.000020031 0.000044201 -0.000112272 0.000018028 -0.000078300 -0.000274345 0.000006458 -0.000028165 0.000000165 0.000018241 0.000030891 -0.000033212 -0.000008996 -0.000005623 0.000068495 -0.000006092 -0.000016643 -0.000011732 -0.000016321 0.000023877 0.000004485 -0.000012083 0.000012358 0.000001868 0.000004051 0.000007536 -0.000017297 -0.000003793 -0.000022964 0.000001230 -0.000007314 -0.000005744 0.000008264 -0.000002871 0.000005480 0.000017804 0.000028675 0.000004852 0.000002584 0.000020992 0.000002942 302.0432999999998 AuxInfo=1/0/N:16,17,12,13,18,10,11,9,15,14,1,7,4,5,6,8,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:26BrO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3;s4s5;s4;s8s9;s10;s10;s5s6s7;s2s6s11;s12;s13;s1s16s17;s4;s5;s12;s13;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000245279 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8BrN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.0432999999998 0 1 AuxInfo=1/0/N:16,17,12,13,18,10,11,9,15,14,1,7,4,5,6,8,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:26BrO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3;s4s5;s4;s8s9;s10;s10;s5s6s7;s2s6s11;s12;s13;s1s16s17;s4;s5;s12;s13;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11902.inp" -scrdir="/scratch/" chk=000245279-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 000245279 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 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000519 0.000100 0.046792 0.013849 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.798134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.9745690439 197 459 197 63 63 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 26 26 26 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 0 302.0432999999998 AuxInfo=1/0/N:16,17,12,13,18,10,11,9,15,14,1,7,4,5,6,8,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:26BrO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3;s4s5;s4;s8s9;s10;s10;s5s6s7;s2s6s11;s12;s13;s1s16s17;s4;s5;s12;s13;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.851379 0.000000 9.982368 2.939471 0.000000 6.201136 4.843148 3.878233 0.000000 7.044454 4.114929 4.746979 2.393096 0.000000 9.459416 2.340008 4.426822 4.206688 2.418507 0.000000 8.467730 4.680785 6.430490 4.758488 2.365596 2.340956 0.000000 8.744122 3.094909 1.288225 2.597093 3.623346 3.847267 5.549594 0.000000 7.161072 3.695961 3.543358 1.369932 1.381728 2.837054 3.636846 2.329883 0.000000 4.780799 6.175715 5.263556 1.420916 2.970987 5.207736 5.173155 3.995783 2.515869 0.000000 8.522095 2.429365 2.345424 2.418370 2.427150 2.484765 4.156462 1.411954 1.427827 3.781375 0.000000 4.243706 7.216460 5.952846 2.445665 4.192170 6.390738 6.336476 4.761323 3.674660 1.419657 4.810267 0.000000 4.244431 6.733304 6.220849 2.484387 3.097691 5.423873 4.921869 4.956954 3.141042 1.422596 4.491232 2.452831 0.000000 8.321104 3.530452 5.054625 3.682765 1.422386 1.314132 1.379668 4.178200 2.418808 4.391597 2.779097 5.595734 4.423281 0.000000 9.650737 1.257600 3.017856 3.780899 2.857912 1.440231 3.672152 2.627437 2.529781 5.042694 1.491488 6.141568 5.541606 2.399578 0.000000 2.924088 8.535892 7.341731 3.741986 5.189450 7.521394 7.125819 6.145719 4.904691 2.456415 6.134211 1.409573 2.831739 6.587074 7.416014 0.000000 2.921808 8.130209 7.565158 3.768704 4.345744 6.713144 5.891396 6.302086 4.516603 2.458525 5.887194 2.830417 1.411798 5.616631 6.924870 2.456416 0.000000 1.957299 8.924432 8.040801 4.243892 5.236152 7.645434 6.915326 6.794053 5.230694 2.823522 6.574622 2.436239 2.437405 6.579854 7.739903 1.412102 1.410431 0.000000 6.793893 4.787505 3.203143 1.042996 3.249572 4.660331 5.585592 2.015590 1.974871 2.164652 2.431494 2.784865 3.348256 4.390906 3.917645 4.152502 4.554091 4.862457 0.000000 6.186531 5.136396 5.607398 2.599305 1.023948 3.331825 2.572161 4.410347 2.082691 2.647411 3.351883 3.798255 2.501682 2.142810 3.879841 4.580139 3.567781 4.469037 3.601360 0.000000 5.096332 7.136398 5.596454 2.664311 4.618595 6.592447 6.818131 4.514857 3.888306 2.180511 4.792742 1.095051 3.445447 5.955768 6.167020 2.172613 3.925434 3.429368 2.653764 4.398127 0.000000 5.087338 6.274449 6.091394 2.740083 2.753300 4.874712 4.355647 4.877937 2.982532 2.191948 4.233864 3.448598 1.095568 3.898880 5.098227 3.924096 2.167081 3.423901 3.625166 2.296356 4.356251 0.000000 3.029256 9.371305 8.004441 4.618196 6.160517 8.449808 8.086081 6.867908 5.818083 3.446694 6.977475 2.174396 3.925185 7.545252 8.288910 1.093471 3.446967 2.181152 4.885409 5.566843 2.502001 5.017099 0.000000 3.025700 8.711828 8.361879 4.656376 4.877026 7.150513 6.090213 7.112402 5.235213 3.449435 6.591351 3.923927 2.176175 6.006098 7.502630 3.446998 1.093729 2.179487 5.479768 4.058836 5.018975 2.492511 4.350201 0.000000 9.452787 4.748061 6.883417 5.657639 3.280666 2.507148 1.017885 6.142361 4.450334 6.162077 4.731355 7.327149 5.922143 2.043314 3.944410 8.138107 6.888306 7.927409 6.420874 3.583302 7.766602 5.306201 9.089794 7.039519 0.000000 7.781267 5.603505 7.099782 4.882607 2.594421 3.279583 1.016731 6.105029 3.971409 5.011532 4.767045 6.112101 4.569554 2.124309 4.519421 6.722029 5.343560 6.368878 5.814655 2.382590 6.707529 4.062640 7.676235 5.444469 1.759645 0.000000 C10H8BrN5O2 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 0 302.0432999999998 AuxInfo=1/0/N:16,17,12,13,18,10,11,9,15,14,1,7,4,5,6,8,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:26BrO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3;s4s5;s4;s8s9;s10;s10;s5s6s7;s2s6s11;s12;s13;s1s16s17;s4;s5;s12;s13;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8043592 0.1149102 0.1023582 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= 7626 NPrTT= 39447 LenC2= 6825 LenP2D= 22658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 7.72D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -821.999994189368 -821.798583049298 0.201411140069 -821.566036400389 0.232546648910 -820.495512055402 1.070524344987 -820.961481936743 -0.465969881341 -822.341801508173 -1.380319571430 -822.348849602316 -0.007048094142 -822.374965375884 -0.026115773568 -822.377467107111 -0.002501731227 -822.377915440794 -0.000448333683 -822.377941934763 -0.000026493969 -822.377946395086 -0.000004460323 -822.377948464575 -0.000002069489 -822.377950380157 -0.000001915582 -822.377951411508 -0.000001031351 -822.377951698137 -0.000000286629 -822.377951710884 -0.000000012747 -822.377951714779 -0.000000003894 -822.377951715127 -0.000000000348 -822.377951715116 0.000000000010 -822.377951715156 -0.000000000040 -822.377951715 21 8.098656078352e+02 -4.277235803336e+03 1.463017674742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212066. IVT= 137713 IEndB= 137713 NGot= 939524096 MDV= 749193128 LenX= 749193128 LenY= 749153878 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194082429. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 1.15D+03 1.69D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 4.00D+02 3.50D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 3.10D+00 3.44D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 4.46D-03 9.16D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 1.15D-06 1.16D-04. 18 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 5.62D-11 5.13D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 1.04D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.108 28.298 175.873 -8.367 10.544 80.972 656.776 145.710 407.564 -31.820 27.166 142.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.900S 2018-01-22T15:22:03.000+01:00 -18.77393 -18.73226 -14.10130 -14.07932 -14.07719 -14.05862 -14.00095 -10.05637 -10.04829 -10.00449 -10.00160 -9.99541 -9.96006 -9.95975 -9.95787 -9.95593 -9.94967 -1.00645 -0.98240 -0.94009 -0.92529 -0.87184 -0.83373 -0.83280 -0.78731 -0.76152 -0.73026 -0.70487 -0.66989 -0.62075 -0.61691 -0.59918 -0.59304 -0.55029 -0.54645 -0.52418 -0.49072 -0.48442 -0.47888 -0.46209 -0.45911 -0.44544 -0.43471 -0.42603 -0.40696 -0.39475 -0.38173 -0.36779 -0.36512 -0.35785 -0.34762 -0.33512 -0.32536 -0.31720 -0.28213 -0.27979 -0.27840 -0.24992 -0.23836 -0.23084 -0.21608 -0.20250 -0.15220 -0.12238 -0.09118 -0.08677 -0.07151 -0.05446 -0.03667 -0.00194 0.02552 0.03047 0.03915 0.04566 0.05140 0.05569 0.06553 0.07800 0.08165 0.10530 0.10881 0.11771 0.13035 0.13922 0.14373 0.15212 0.15840 0.18039 0.18093 0.18632 0.21302 0.21702 0.22664 0.24277 0.24738 0.25428 0.26127 0.27690 0.28062 0.28386 0.29570 0.30560 0.30797 0.31117 0.31853 0.32940 0.33261 0.34316 0.34659 0.34854 0.36013 0.37143 0.37230 0.37870 0.38001 0.38327 0.39627 0.40320 0.41324 0.41738 0.42876 0.43847 0.44570 0.45161 0.45877 0.48211 0.48848 0.49209 0.50303 0.51127 0.53200 0.54240 0.55922 0.56973 0.58478 0.59817 0.60490 0.61840 0.62662 0.67326 0.67502 0.68271 0.69651 0.70276 0.71332 0.72900 0.75029 0.76749 0.77659 0.80176 0.80763 0.83282 0.83955 0.87478 0.88134 0.89482 0.90168 0.91167 0.91966 0.93318 0.96943 0.98309 0.99685 1.04370 1.06081 1.07548 1.11537 1.13671 1.15528 1.18568 1.26788 1.30586 1.37599 1.38785 1.40388 1.41036 1.51776 1.69411 1.74825 7.44879 22.23803 22.32446 22.39614 22.47083 22.51964 22.53247 22.57511 22.63730 22.66669 22.72212 31.39873 31.43897 31.44744 31.51269 31.52031 41.51778 41.57792 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 Br O O N N N N N C C C C C C C C C C H H H H H H H H 0.040037 -0.181708 -0.218601 -0.459521 -0.450732 -0.032854 -0.619723 -0.066513 0.389676 0.419195 -0.107009 -0.399840 -0.416707 0.168437 0.028653 -0.144327 -0.159303 -0.241823 0.363258 0.341906 0.264652 0.283667 0.260675 0.258601 0.363583 0.316320 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 Br O O N N N N N C C C C C C C C C C 0.040037 -0.181708 -0.218601 -0.096262 -0.108826 -0.032854 0.060180 -0.066513 0.389676 0.419195 -0.107009 -0.135188 -0.133040 0.168437 0.028653 0.116348 0.099298 -0.241823 0.00000 3.90236408e+00 2.36520563e+00 -4.62058754e-01 3.31108042e+02 2.82982355e+01 1.75873090e+02 -8.36665098e+00 1.05444542e+01 8.09718586e+01 -4.8488 -2.5657 0.0004 0.0004 0.0005 3.0182 29.2230 32.5436 46.9909 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 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 29.2183 32.5066 46.9885 57.5921 115.8874 150.6927 161.6075 165.4975 204.1903 221.7232 226.1411 247.4853 279.8209 323.3072 330.3376 357.8466 376.0154 398.4862 411.2381 488.7266 519.8457 530.9542 545.0939 590.4212 612.3643 624.9997 641.1455 649.3749 686.2562 692.8675 727.2456 741.5367 763.3185 816.8722 827.5885 832.1773 858.4690 955.1590 960.8570 967.4492 975.7519 992.3441 1062.1900 1112.7424 1116.9008 1149.8718 1187.3806 1204.6468 1241.0253 1295.2257 1305.0172 1347.8429 1353.4945 1378.9108 1396.3289 1430.3840 1479.4169 1503.5883 1570.2144 1593.2425 1598.7103 1601.4249 1608.6394 1663.9128 3139.5006 3150.0771 3170.8105 3177.3788 3218.5170 3494.6755 3546.6046 3697.6054 10.0226 5.9235 9.0332 5.1719 7.6797 15.0372 6.6332 8.9229 5.6029 4.0775 12.1009 1.3357 5.4417 10.0086 4.8424 6.2442 5.7512 9.7451 3.0213 3.5131 5.0009 8.7947 1.1601 1.2835 6.7724 6.9881 7.1091 5.1132 7.0004 5.0230 5.8225 5.4768 10.3366 2.2992 1.4030 1.2750 1.9167 1.3304 5.5679 1.4781 2.0251 4.4582 2.6705 1.5791 2.6805 4.2405 1.1186 6.3469 1.9172 1.3111 1.8412 4.7809 10.1075 4.5908 3.9309 2.5293 2.7598 5.4969 7.2203 8.5625 4.7376 2.2696 1.8157 4.2907 1.0898 1.0901 1.0957 1.0968 1.0751 1.0778 1.0456 1.1053 0.0050 0.0037 0.0118 0.0101 0.0608 0.2012 0.1021 0.1440 0.1376 0.1181 0.3646 0.0482 0.2510 0.6164 0.3113 0.4711 0.4791 0.9117 0.3010 0.4944 0.7962 1.4608 0.2031 0.2636 1.4963 1.6083 1.7218 1.2704 1.9424 1.4207 1.8144 1.7744 3.5484 0.9039 0.5662 0.5202 0.8322 0.7151 3.0287 0.8151 1.1360 2.5866 1.7752 1.1520 1.9701 3.3034 0.9292 5.4266 1.7397 1.2959 1.8475 5.1173 10.9095 5.1429 4.5157 3.0490 3.5588 7.3220 10.4887 12.8060 7.1343 3.4294 2.7683 6.9991 6.3286 6.3731 6.4906 6.5238 6.5616 7.7555 7.7492 8.9034 7.7996 5.8048 0.5290 1.5769 5.7221 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