Gaussian 09 GINC-KIMIK2068 CBGUSER 000179072 EM64L-G09RevD.01 8-Oct-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 385.39819999999986 0 1 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,2,1,3,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrBrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s3s5s9;s6s9;s1s8;s8;s4s7s9;s12;s13;s2s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4693.inp" -scrdir="/scratch/" chk=000179072.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179072 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 79 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 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 (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 5 5 5 6 7 7 7 8 8 9 9 9 11 12 13 13 15 15 16 16 18 18 18 12 17 10 14 6 8 10 11 14 18 23 12 13 10 11 14 19 15 16 20 17 21 17 22 24 25 26 1.8914 1.9043 1.6733 1.2238 1.3806 1.4333 1.4064 1.3575 1.3932 1.4765 1.0094 1.4138 1.3983 1.3979 1.438 1.4733 1.0779 1.3878 1.4015 1.0914 1.4033 1.094 1.3963 1.0938 1.1104 1.1022 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 14 14 18 5 5 12 10 10 11 3 3 5 6 6 9 1 1 8 8 8 16 4 4 7 12 12 17 13 13 17 2 2 15 7 7 7 24 24 25 5 5 5 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 18 18 18 8 10 10 11 18 23 23 12 13 13 11 14 14 5 9 9 9 19 19 8 15 15 16 20 20 7 9 9 17 21 21 17 22 22 15 16 16 24 25 26 25 26 26 119.9748 110.4879 128.9358 106.5033 120.4301 122.8346 116.7351 115.6916 123.7891 120.5193 105.5985 123.3664 131.0351 124.8267 128.2586 106.9062 110.4674 122.0689 127.4602 114.4923 124.4915 121.0109 118.6498 121.465 119.8787 121.2413 122.5555 116.2032 117.8845 120.8641 121.2514 120.1223 119.2739 120.6034 118.8547 119.3492 121.7952 110.3678 110.7743 110.7856 107.7852 107.7709 109.2577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 10 10 6 6 8 8 5 5 18 18 23 23 14 14 14 23 23 23 5 5 13 13 5 5 12 12 11 11 14 14 10 10 14 14 10 10 11 11 1 1 8 8 8 8 20 20 12 12 21 21 13 13 22 22 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 8 8 8 8 10 10 10 10 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 12 13 12 13 3 9 3 9 9 19 4 9 4 9 24 25 26 24 25 26 1 15 1 15 16 20 16 20 3 5 3 5 6 19 6 19 4 7 4 7 17 21 17 21 17 22 17 22 2 16 2 16 2 15 2 15 173.8755 1.9934 -28.4605 151.4964 141.7485 -38.2946 177.2656 -1.7524 6.3133 -172.7047 -1.4662 179.1676 -0.0754 179.9666 179.7414 -0.2166 -0.328 -119.6234 118.957 179.8444 60.549 -60.8707 2.1222 -178.6729 -177.8362 1.3687 178.5974 -2.3378 -1.4477 177.6171 -178.1763 0.797 1.861 -179.1657 0.413 179.7364 -179.6283 -0.3049 -0.8383 179.1192 179.2093 -0.8332 178.8292 -1.0968 -0.2929 179.7811 0.4966 -179.7392 -178.5835 1.1808 179.6719 -0.6734 -0.4024 179.2523 -179.771 0.5759 0.4679 -179.1851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 8001 NPrTT= 39711 LenC2= 7116 LenP2D= 23086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 6.05D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00268 0.00623 0.01030 0.01162 0.01596 0.01768 0.01783 0.01843 0.02032 0.02072 0.02082 0.02096 0.02114 0.02147 0.02186 0.02264 0.02708 0.04652 0.05161 0.05489 0.07142 0.07656 0.15365 0.15707 0.15922 0.15972 0.16003 0.16012 0.16074 0.16175 0.18025 0.18593 0.21394 0.21959 0.22364 0.23133 0.23758 0.24285 0.24888 0.24961 0.25029 0.25486 0.26071 0.26781 0.27738 0.32285 0.32824 0.33440 0.33473 0.34375 0.34387 0.34583 0.35065 0.35869 0.36314 0.38357 0.38598 0.41047 0.42012 0.43472 0.43779 0.44977 0.45816 0.46065 0.46622 0.46775 0.47156 0.49082 0.52028 0.56780 0.89018 RFO step: Lambda=-2.58094428D-07. 1 2 3 0.00208551 0.00000373 0.00000000 0.00000299 0.00000063 0.00000063 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 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 3.67929 3.69606 3.34916 2.39910 2.66044 2.71038 2.62026 2.57416 2.62938 2.77119 1.92850 2.67754 2.67084 2.65560 2.71238 2.81641 2.05912 2.66671 2.66298 2.06734 2.66519 2.06407 2.66553 2.06485 2.08198 2.08990 2.08939 2.09265 1.94314 2.24681 1.81065 2.12785 2.07679 2.07502 2.13019 2.07171 2.08103 1.81254 2.21609 2.25371 2.11964 2.27826 1.88528 1.97296 2.06625 2.24310 2.10749 2.06871 2.10684 2.11134 2.06987 2.10197 2.13960 2.14681 1.99675 2.07163 2.10075 2.11075 2.07020 2.10376 2.10922 2.07385 2.08420 2.12514 1.87423 1.94472 1.94164 1.89637 1.90390 1.90197 -3.12547 -0.01740 -1.81230 1.30498 1.36932 -1.79659 -3.12000 0.01944 -0.01566 3.12378 0.00908 3.10962 0.02180 -3.11101 -3.02862 0.12175 0.05242 -2.02235 2.13458 3.10293 1.02817 -1.09810 0.01542 3.13826 -3.10174 0.02111 -3.13094 0.00877 -0.01296 3.12675 3.12648 -0.01270 0.02596 -3.11322 0.00206 -3.09337 3.10135 0.00592 0.38837 -2.76205 -2.70181 0.43096 3.11010 -0.02129 -0.01316 3.13864 -0.00285 -3.14070 3.14065 0.00281 -3.14157 -0.00314 -0.01025 3.12819 -3.13369 0.01107 0.00414 -3.13428 0.00003 0.00002 0.00004 0.00007 -0.00006 -0.00001 0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00021 0.00005 0.00016 -0.00004 -0.00001 0.00001 0.00000 -0.00011 0.00013 -0.00002 -0.00002 0.00003 -0.00001 0.00011 -0.00007 -0.00004 0.00004 -0.00006 0.00001 -0.00006 0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00010 0.00006 -0.00016 -0.00011 0.00002 -0.00007 0.00002 -0.00001 -0.00002 -0.00004 -0.00009 0.00003 0.00006 -0.00004 0.00000 -0.00002 0.00004 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00028 0.00006 0.00026 0.00003 -0.00006 0.00005 -0.00001 -0.00043 0.00047 -0.00004 -0.00001 -0.00017 0.00020 -0.00006 0.00011 -0.00006 -0.00001 -0.00019 0.00020 -0.00014 0.00004 0.00010 0.00001 0.00008 -0.00009 -0.00007 -0.00010 0.00017 -0.00006 0.00009 -0.00002 0.00001 -0.00012 0.00011 -0.00008 0.00010 -0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00001 -0.00002 -0.00136 0.00034 0.00220 0.00191 0.00017 -0.00012 -0.00037 -0.00045 0.00151 0.00143 -0.00011 -0.00008 -0.00025 -0.00032 -0.00001 -0.00007 -0.00070 -0.00074 -0.00072 -0.00094 -0.00098 -0.00096 0.00016 -0.00009 0.00044 0.00019 0.00007 0.00000 -0.00022 -0.00029 0.00026 0.00035 -0.00023 -0.00014 -0.00014 -0.00017 0.00034 0.00032 -0.00295 -0.00288 -0.00355 -0.00348 -0.00026 -0.00020 -0.00002 0.00004 0.00006 -0.00001 0.00013 0.00006 -0.00009 -0.00014 -0.00014 -0.00020 0.00006 0.00012 0.00014 0.00019 0.00012 0.00002 0.00007 0.00003 -0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00007 -0.00001 0.00003 0.00005 0.00000 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00032 0.00005 0.00024 -0.00005 -0.00002 0.00009 -0.00004 0.00015 -0.00009 -0.00006 -0.00004 0.00012 -0.00008 0.00022 -0.00019 -0.00002 0.00006 -0.00015 0.00009 0.00008 -0.00013 0.00004 0.00000 0.00001 -0.00001 -0.00011 0.00003 0.00007 0.00000 -0.00008 0.00007 0.00006 0.00000 -0.00006 0.00009 -0.00004 -0.00005 -0.00001 -0.00004 0.00006 0.00003 -0.00004 -0.00001 0.00083 -0.00011 -0.00207 -0.00229 -0.00094 -0.00116 0.00026 0.00014 -0.00080 -0.00091 0.00004 0.00008 0.00004 0.00022 -0.00027 -0.00009 -0.00037 -0.00038 -0.00039 -0.00006 -0.00007 -0.00008 0.00052 -0.00003 0.00074 0.00019 0.00001 -0.00009 -0.00020 -0.00030 -0.00024 -0.00011 -0.00026 -0.00014 0.00005 0.00001 0.00008 0.00004 -0.00020 -0.00038 -0.00023 -0.00041 -0.00057 -0.00059 -0.00003 -0.00005 0.00006 -0.00004 0.00016 0.00006 -0.00003 -0.00012 -0.00002 -0.00011 0.00002 0.00011 0.00012 0.00021 0.00017 0.00000 -0.00004 0.00010 -0.00020 -0.00010 0.00006 -0.00010 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00059 0.00012 0.00050 -0.00003 -0.00008 0.00014 -0.00005 -0.00028 0.00038 -0.00010 -0.00005 -0.00005 0.00012 0.00016 -0.00008 -0.00008 0.00005 -0.00033 0.00029 -0.00005 -0.00010 0.00014 0.00001 0.00009 -0.00010 -0.00018 -0.00006 0.00024 -0.00006 0.00001 0.00005 0.00008 -0.00013 0.00005 0.00001 0.00006 -0.00007 -0.00004 -0.00004 0.00008 0.00008 -0.00005 -0.00003 -0.00053 0.00023 0.00013 -0.00038 -0.00077 -0.00128 -0.00011 -0.00030 0.00071 0.00052 -0.00008 0.00000 -0.00021 -0.00010 -0.00028 -0.00016 -0.00108 -0.00112 -0.00111 -0.00100 -0.00105 -0.00103 0.00068 -0.00012 0.00118 0.00039 0.00008 -0.00009 -0.00042 -0.00059 0.00002 0.00024 -0.00049 -0.00027 -0.00010 -0.00016 0.00042 0.00035 -0.00314 -0.00326 -0.00378 -0.00389 -0.00083 -0.00079 -0.00005 -0.00001 0.00012 -0.00006 0.00029 0.00011 -0.00012 -0.00026 -0.00016 -0.00030 0.00008 0.00022 0.00026 0.00040 3.67946 3.69606 3.34913 2.39920 2.66023 2.71029 2.62032 2.57406 2.62940 2.77116 1.92847 2.67753 2.67082 2.65562 2.71247 2.81643 2.05912 2.66672 2.66298 2.06733 2.66522 2.06407 2.66555 2.06485 2.08198 2.08990 2.08940 2.09206 1.94326 2.24731 1.81063 2.12778 2.07692 2.07497 2.12991 2.07208 2.08093 1.81249 2.21604 2.25383 2.11980 2.27818 1.88520 1.97301 2.06592 2.24339 2.10743 2.06861 2.10698 2.11134 2.06996 2.10188 2.13942 2.14675 1.99699 2.07158 2.10076 2.11080 2.07028 2.10364 2.10927 2.07386 2.08426 2.12507 1.87419 1.94468 1.94172 1.89645 1.90385 1.90195 -3.12600 -0.01717 -1.81217 1.30459 1.36855 -1.79787 -3.12011 0.01914 -0.01495 3.12430 0.00901 3.10962 0.02159 -3.11111 -3.02890 0.12159 0.05134 -2.02347 2.13347 3.10193 1.02712 -1.09913 0.01609 3.13814 -3.10055 0.02150 -3.13086 0.00868 -0.01338 3.12616 3.12650 -0.01246 0.02547 -3.11349 0.00196 -3.09353 3.10177 0.00628 0.38522 -2.76531 -2.70558 0.42707 3.10926 -0.02208 -0.01321 3.13863 -0.00273 -3.14076 3.14095 0.00292 3.14150 -0.00339 -0.01041 3.12789 -3.13361 0.01130 0.00440 -3.13387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000037 0.009268 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.487213e-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 5 5 5 6 7 7 7 8 8 9 9 9 11 12 13 13 15 15 16 16 18 18 18 12 17 10 14 6 8 10 11 14 18 23 12 13 10 11 14 19 15 16 20 17 21 17 22 24 25 26 1.947 1.9559 1.7723 1.2696 1.4078 1.4343 1.3866 1.3622 1.3914 1.4664 1.0205 1.4169 1.4133 1.4053 1.4353 1.4904 1.0896 1.4112 1.4092 1.094 1.4104 1.0923 1.4105 1.0927 1.1017 1.1059 1.1057 -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 = 0.0001|-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 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 6 6 8 5 14 14 18 5 5 12 10 10 11 3 3 5 6 6 9 1 1 8 8 8 16 4 4 7 12 12 17 13 13 17 2 2 15 7 7 7 24 24 25 5 5 5 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 18 18 18 8 10 10 11 18 23 23 12 13 13 11 14 14 5 9 9 9 19 19 8 15 15 16 20 20 7 9 9 17 21 21 17 22 22 15 16 16 24 25 26 25 26 26 119.9001 111.3338 128.7327 103.7428 121.9171 118.9911 118.8899 122.0511 118.7001 119.2344 103.8508 126.9726 129.1283 121.4465 130.5346 108.0188 113.0424 118.3873 128.5203 120.75 118.5284 120.7131 120.9708 118.5949 120.4342 122.5898 123.003 114.4052 118.6959 120.3643 120.9371 118.6137 120.5367 120.8493 118.8226 119.4158 121.7613 107.3855 111.4241 111.2478 108.6543 109.0855 108.9751 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 8 10 6 6 10 10 6 6 8 8 5 5 18 18 23 23 14 14 14 23 23 23 5 5 13 13 5 5 12 12 11 11 14 14 10 10 14 14 10 10 11 11 1 1 8 8 8 8 20 20 12 12 21 21 13 13 22 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 8 8 8 8 10 10 10 10 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 12 13 12 13 3 9 3 9 9 19 4 9 4 9 24 25 26 24 25 26 1 15 1 15 16 20 16 20 3 5 3 5 6 19 6 19 4 7 4 7 17 21 17 21 17 22 17 22 2 16 2 16 2 15 2 -179.0764 -0.9969 -103.8373 74.7697 78.4562 -102.9368 -178.7627 1.114 -0.8971 178.9796 0.5204 178.1683 1.2489 -178.2477 -173.5274 6.9759 3.0033 -115.8718 122.3023 177.7848 58.9096 -62.9163 0.8832 179.8093 -177.7165 1.2095 -179.3896 0.5027 -0.7426 179.1497 179.134 -0.7275 1.4874 -178.3741 0.1181 -177.2369 177.6943 0.3393 22.2518 -158.2539 -154.8022 24.6921 178.1954 -1.2198 -0.7541 179.8307 -0.1635 -179.949 179.9462 0.1607 180.0011 -0.1796 -0.5871 179.2321 -179.5474 0.6344 0.2374 -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 0 385.39819999999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,2,1,3,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrBrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s3s5s9;s6s9;s1s8;s8;s4s7s9;s12;s13;s2s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.762770 0.000000 5.343826 7.159234 0.000000 6.557621 9.866516 2.933755 0.000000 2.852391 6.106517 2.732311 4.257537 0.000000 2.321692 6.850418 3.899128 4.645665 1.380624 0.000000 6.294382 10.730768 4.634060 2.281935 4.665409 4.351193 0.000000 2.791657 4.676917 3.275808 5.456085 1.433337 2.436795 6.081489 0.000000 4.335932 8.306314 2.766044 2.368297 2.252894 2.296893 2.433971 3.654360 0.000000 4.045075 7.109894 1.673281 2.903945 1.406351 2.289789 3.742784 2.562402 1.397948 0.000000 3.415689 8.121061 3.903685 3.733534 2.194021 1.357499 3.037078 3.551276 1.437970 2.259000 0.000000 1.891363 4.148175 4.542718 6.536947 2.410487 2.803640 6.875856 1.413829 4.545049 3.687050 4.083618 0.000000 4.124749 4.177027 3.230847 5.873666 2.497776 3.692956 6.890889 1.398283 4.484301 3.182682 4.676578 2.441719 0.000000 5.724738 9.619963 3.245702 1.223813 3.672254 3.738058 1.393179 5.023742 1.473301 2.527923 2.649554 5.970457 5.692163 0.000000 2.911344 2.859213 5.495027 7.765488 3.703841 4.175505 8.241616 2.438557 5.884492 4.912058 5.469826 1.387774 2.839085 7.286832 0.000000 4.673734 2.860487 4.463326 7.216466 3.752670 4.814321 8.257664 2.407979 5.836967 4.540294 5.925593 2.788394 1.401452 7.061893 2.446177 0.000000 4.188008 1.904302 5.434309 8.037805 4.202637 4.993200 8.834941 2.772670 6.408626 5.232951 6.239671 2.391022 2.424395 7.738672 1.403348 1.396274 0.000000 7.736562 12.082234 5.602594 2.784952 6.063937 5.824587 1.476457 7.459007 3.811364 5.012885 4.513334 8.301147 8.174414 2.490889 9.653338 9.549128 10.195285 0.000000 3.850594 8.970726 4.920392 4.271873 3.224371 2.135089 2.955177 4.516559 2.261685 3.308714 1.077940 4.867619 5.693510 3.071502 6.237609 6.903432 7.120216 4.360782 0.000000 4.964854 5.023101 2.696373 5.393171 2.777639 4.064982 6.642500 2.177003 4.353594 3.024865 4.813068 3.439437 1.091353 5.377985 3.930131 2.163096 3.411676 7.825185 5.857879 0.000000 3.083077 2.981331 6.491989 8.637265 4.573668 4.818080 8.952880 3.434303 6.675181 5.818351 6.111235 2.163425 3.933048 8.088443 1.093985 3.439217 2.181545 10.378505 6.762910 5.024018 0.000000 5.766891 2.974554 4.895746 7.752871 4.648491 5.784327 8.985694 3.398897 6.606747 5.260886 6.829256 3.882146 2.158601 7.732758 3.435723 1.093788 2.168167 10.212860 7.832632 2.480061 4.341318 0.000000 5.933991 10.747364 5.196826 3.197003 4.680932 4.073616 1.009407 6.107503 2.633998 4.030436 2.716549 6.747369 7.060218 2.117751 8.133499 8.398918 8.852964 2.130666 2.298701 6.931966 8.762727 9.202747 0.000000 8.173082 12.101221 5.275333 2.341591 6.241551 6.243406 2.134027 7.568523 4.038177 5.026232 5.021246 8.524061 8.126780 2.573554 9.829564 9.490909 10.242543 1.110384 5.078652 7.671960 10.619532 10.064896 3.023526 0.000000 8.024729 12.615513 6.300773 3.542102 6.657683 6.323188 2.132857 8.041662 4.439359 5.668994 5.002276 8.759202 8.851116 3.217014 10.109573 10.194364 10.743781 1.102172 4.727337 8.589086 10.760073 10.907963 2.519997 1.787560 0.000000 8.352607 12.721807 6.294720 3.534785 6.647177 6.328319 2.133043 8.059262 4.437295 5.659702 5.008834 8.929492 8.748063 3.213277 10.293832 10.142178 10.822709 1.102231 4.744165 8.350316 11.030068 10.784801 2.522004 1.787446 1.797512 0.000000 0.5173417 0.1080720 0.0908957 -10.00687 -10.00550 -9.98805 -9.98242 -9.98143 -9.94626 -9.94492 -9.94477 -9.94016 -9.93183 -9.92717 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0.50998 0.21150 0.50688 0.21745 0.51121 0.23275 0.50336 0.19504 0.49922 0.22256 0.51283 0.25982 0.51283 0.25976 -1.3113 -1.0338 -1.5020 2.2459 -116.5406 -124.9040 -134.5974 16.0391 8.8876 -0.7570 8.8068 0.4433 -9.2501 16.0391 8.8876 -0.7570 -296.7742 41.5234 -3.3803 -54.1521 -41.0577 -29.6890 -66.1179 8.2718 -7.3974 2.1401 -8329.3673 -1416.9056 -483.5696 146.8411 225.0183 61.3180 -227.4109 138.9481 -252.9092 -1711.3525 -1642.8331 -325.5956 -81.0434 74.8685 10.9404 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 0 385.39819999999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,2,1,3,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrBrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s3s5s9;s6s9;s1s8;s8;s4s7s9;s12;s13;s2s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783963 0.000000 3.921336 7.050798 0.000000 6.188409 10.046668 3.266500 0.000000 3.206410 6.201787 2.761841 4.364659 0.000000 3.966552 6.999789 3.992734 4.730203 1.407843 0.000000 6.372237 10.805980 4.776522 2.334669 4.636648 4.338085 0.000000 2.935877 4.767975 3.232666 5.577946 1.434272 2.460140 6.054425 0.000000 4.530056 8.407199 2.890182 2.427798 2.258963 2.333729 2.422999 3.663164 0.000000 3.638447 7.159958 1.772300 3.056884 1.386584 2.307593 3.738917 2.543308 1.405282 0.000000 4.636961 8.247895 3.990546 3.748641 2.179163 1.362187 3.018088 3.545665 1.435329 2.236230 0.000000 1.946997 4.230486 3.693079 6.358908 2.494314 3.460231 6.814733 1.416891 4.543049 3.379003 4.504669 0.000000 4.251037 4.233957 4.042250 6.327863 2.449825 3.186614 6.937172 1.413347 4.537850 3.491561 4.318060 2.441549 0.000000 5.637645 9.747774 3.457165 1.269550 3.708256 3.777099 1.391407 5.067363 1.490382 2.591398 2.642218 5.874409 5.907629 0.000000 2.899412 2.911058 4.746754 7.640819 3.781833 4.690970 8.212562 2.457920 5.906519 4.687113 5.832915 1.411163 2.828072 7.233427 0.000000 4.777046 2.919763 5.030488 7.616965 3.751836 4.487682 8.314728 2.456258 5.902350 4.771053 5.686198 2.830688 1.409190 7.261291 2.464354 0.000000 4.218622 1.955872 5.305517 8.174802 4.245942 5.085397 8.855364 2.812134 6.457470 5.234937 6.305947 2.427295 2.424721 7.816231 1.410356 1.410537 0.000000 7.652941 12.186672 5.821835 2.855995 6.055352 5.798116 1.466449 7.459477 3.809324 5.050563 4.467426 8.194385 8.321488 2.498799 9.587625 9.697258 10.243951 0.000000 5.504341 9.108262 5.034183 4.268129 3.211617 2.110502 2.972562 4.508694 2.279378 3.303998 1.089639 5.452059 5.181636 3.069524 6.752055 6.530060 7.193157 4.313126 0.000000 5.097360 5.097924 4.258662 6.086072 2.642539 3.120232 6.684342 2.162039 4.379822 3.546103 4.101174 3.426032 1.093988 5.678179 3.921921 2.178177 3.423824 8.028870 4.867767 0.000000 2.993534 3.016547 5.408363 8.354452 4.668543 5.554550 8.900173 3.447879 6.686357 5.481768 6.651355 2.177778 3.920315 7.960185 1.092261 3.454101 2.183128 10.246748 7.556272 5.014149 0.000000 5.869558 3.029793 5.842721 8.315529 4.626859 5.251878 9.067508 3.446794 6.680836 5.608609 6.425031 3.923348 2.178175 8.005455 3.453880 1.092672 2.182704 10.428471 7.205827 2.518527 4.356751 0.000000 6.159840 10.694063 5.191343 3.231483 4.529767 3.973841 1.020518 5.945247 2.548121 3.898182 2.662371 6.664205 6.867422 2.086600 8.068410 8.236784 8.743579 2.153593 2.370212 6.651643 8.735973 9.011279 0.000000 7.882493 12.230533 5.549592 2.361590 6.243350 6.201467 2.080817 7.594039 4.008849 5.082930 4.929162 8.343885 8.401517 2.535262 9.700797 9.751752 10.315656 1.101737 4.957663 8.092674 10.369189 10.453671 3.003231 0.000000 7.779185 12.674492 6.320409 3.572817 6.605798 6.358133 2.135024 7.983955 4.435059 5.615631 5.065219 8.565485 8.968191 3.210501 9.966002 10.316962 10.743525 1.105928 4.901056 8.779012 10.532518 11.114894 2.548356 1.793420 0.000000 8.493661 12.837797 6.668640 3.648220 6.656032 6.223285 2.132636 8.082841 4.438025 5.761814 4.862519 8.921601 8.839849 3.245296 10.312082 10.239967 10.886194 1.105658 4.493257 8.438604 11.024441 10.906195 2.567550 1.798031 1.800207 0.000000 0.5405890 0.1009613 0.0948116 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= 199 199 199 199 199 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 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= 8001 NPrTT= 39711 LenC2= 7092 LenP2D= 22923. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 6.71D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1148.90897702764 -1148.09816321588 0.810813811759 -1148.86392329995 -0.765760084068 -1149.20389599700 -0.339972697053 -1149.20555341671 -0.001657419713 -1149.22554586353 -0.019992446822 -1149.22698037201 -0.001434508473 -1149.22741100611 -0.000430634107 -1149.22756192495 -0.000150918832 -1149.22759405851 -0.000032133564 -1149.22760327857 -0.000009220058 -1149.22760406878 -0.000000790213 -1149.22760427299 -0.000000204212 -1149.22760430602 -0.000000033031 -1149.22760430725 -0.000000001230 -1149.22760430736 -0.000000000111 -1149.22760430737 -0.000000000006 -1149.22760430740 -0.000000000030 -1149.22760431 18 1.128046028039e+03 -5.291268035013e+03 1.712779353541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886331. IVT= 148382 IEndB= 148382 NGot= 402653184 MDV= 175201622 LenX= 175201622 LenY= 175158745 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.15913087e-01 -4.06729133e-01 -5.90914185e-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 35 35 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.059218622 -0.075865700 0.017011128 0.019682563 0.001505363 0.002231249 0.009971495 0.042344484 0.034352379 -0.010923383 0.051734369 0.041723152 -0.008373084 0.022512762 0.013198935 -0.045385421 0.029254839 -0.035144147 -0.011874584 0.007465696 0.007641654 -0.014191178 -0.007647722 -0.004934091 -0.000535737 -0.005412600 -0.002404918 -0.002481490 -0.037856457 -0.031922592 0.005526637 0.019204329 0.012299251 -0.013190335 0.009298072 -0.002416333 -0.002658942 0.005426045 -0.000837192 -0.000526399 -0.045821317 -0.034930935 0.009487560 -0.009002250 -0.000755397 0.001576545 0.013446926 0.002072194 -0.003752950 -0.002113566 -0.000479443 0.001344826 0.002187389 0.001535981 0.000227996 -0.006790287 -0.006154303 -0.000130519 -0.000488876 -0.000316166 -0.000985681 0.000648090 0.000049832 0.000567642 -0.000624275 -0.000148534 0.005297080 -0.006128146 -0.005642162 0.005526316 -0.004629684 -0.004414530 -0.001529850 -0.002340407 0.000440648 -0.001887730 -0.000307076 -0.002055660 0.075865700 0.019716925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.29390208757 -1149.29418473496 -0.000282647393 -1149.29418486253 -0.000000127565 -1149.29418541338 -0.000000550860 -1149.29418665169 -0.000001238309 -1149.29418677687 -0.000000125174 -1149.29418677840 -0.000000001535 -1149.29418677907 -0.000000000671 -1149.29418677909 -0.000000000019 -1149.29418677906 0.000000000032 -1149.29418678 10 1.127104066054e+03 -5.249885448239e+03 1.692618846986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886331. IVT= 148382 IEndB= 148382 NGot= 402653184 MDV= 175201622 LenX= 175201622 LenY= 175158745 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.32055 0.20959 -0.00248 -0.05272 0.08591 0.19208 0.10763 -0.00958 0.11222 -0.23467 0.11032 -0.69596 -0.54572 -0.17832 0.37481 -1.13465 0.26180 0.42638 -0.67664 -0.47952 -0.26614 -0.38834 -0.07207 0.10857 -1.85745 -0.30780 -0.55756 0.00604 -0.08879 -0.56030 0.40333 -0.25047 0.13300 0.15050 0.03827 -0.05014 0.05233 -0.03231 -0.01336 0.01150 -0.00110 -0.03293 -0.01932 -0.01947 -0.01855 -0.01971 0.00051 -0.14157 0.01255 -0.09579 -0.01975 0.00257 0.00622 0.00487 0.00044 0.02251 0.00573 -0.00778 0.00165 -0.00373 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 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 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 1.21576 0.79307 1.30091 1.02749 1.32741 0.45360 0.25397 0.50502 0.01956 0.01622 0.02180 1.21541 0.78708 0.92419 1.37306 1.35884 0.16527 0.53271 0.54361 0.00785 0.02369 0.01868 0.74386 1.22397 0.97537 1.00841 1.10780 0.89866 1.80281 1.80190 1.78218 0.22651 0.22720 0.22859 0.93293 0.91425 0.66502 0.89841 0.92553 0.55609 1.13253 0.85918 0.97378 0.86167 1.29581 1.05160 1.02664 0.45570 0.35010 0.26079 1.15924 0.83092 0.83136 0.73501 0.97987 1.14486 0.93425 0.09625 0.41924 0.10675 1.16015 0.82991 0.91707 0.83353 0.96564 0.91290 0.91784 0.07021 0.29196 0.13168 1.15916 0.83122 0.82413 0.70219 0.95881 1.10503 1.04396 0.11087 0.36748 0.28403 1.17430 0.81405 0.75943 0.30162 0.80359 0.91856 0.87152 -0.10996 -0.24637 0.10687 1.17425 0.81405 0.74930 0.40840 0.89889 0.85673 0.88753 -0.13778 0.23754 -0.19646 1.17440 0.81402 0.74280 0.69343 0.88958 0.87270 0.78085 0.10806 0.21821 -0.03052 1.17435 0.81414 0.76361 0.53802 0.86658 0.81094 0.93123 0.13014 0.23925 0.14912 1.17452 0.81385 0.74381 0.75037 0.91035 0.79630 0.81980 0.11339 0.00298 0.24255 1.17441 0.81402 0.76061 0.53576 0.92503 0.89823 0.78378 0.06940 0.13566 0.21281 1.17451 0.81403 0.78786 0.23570 0.87913 0.78282 0.83301 0.08756 0.12188 0.08787 1.17437 0.81403 0.75627 0.51840 0.90159 0.91204 0.80983 -0.02362 0.08140 0.18968 1.17438 0.81411 0.75613 0.52245 0.91034 0.91190 0.79611 -0.02932 0.12520 0.19110 1.17455 0.81400 0.75070 0.67621 0.76940 0.92141 0.82917 -0.01746 0.08130 0.22877 1.17423 0.81445 0.73176 0.69545 0.77895 0.96174 0.95278 0.08245 0.21217 0.20402 0.51234 0.22274 0.50915 0.22060 0.50770 0.21463 0.51038 0.22752 0.49734 0.19125 0.50250 0.21915 0.51090 0.26125 0.51111 0.26195 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 Br Cl O N N N C C C C C C C C C C C H H H H H H H H 0.065174 0.049601 0.080510 -0.267806 -0.237754 -0.030887 -0.386873 0.606381 0.307542 -0.263545 -0.417384 -0.367921 -0.309715 0.195628 -0.133993 -0.172398 -0.228049 -0.607996 0.264917 0.270254 0.277670 0.262103 0.311408 0.278350 0.227842 0.226941 0.00000 -1.70236661e-01 -3.46127746e-01 -1.04110449e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4327 -0.8798 -2.6462 2.8220 -112.5460 -124.8104 -136.4560 12.0485 13.1933 -5.5217 12.0581 -0.2063 -11.8518 12.0485 13.1933 -5.5217 -297.1109 72.3731 -96.8769 -51.2994 -19.7916 -77.5331 -60.1112 20.5624 -36.5956 -5.9955 -8363.6127 -1015.3182 -953.4793 94.8497 277.7290 -52.3762 31.4609 163.5030 68.2643 -1658.9553 -1743.8945 -333.7765 -33.8186 32.9219 -1.4563 0 -1149.2941868 9.237E-9 3.514E-5 8.964898,-0.1533429,-8.8115551,8.9577767,9.808899,-4.1052322 C01 [X(C11H8Br2Cl1N3O1)] -0.1702367 -0.3461277 -1.0411045 @ -0.000029652 -0.000028493 -0.000024173 0.000018770 0.000007580 0.000002939 -0.000039819 0.000004202 0.000055427 -0.000028037 0.000047031 0.000049100 -0.000108974 -0.000030144 0.000111693 0.000075777 -0.000034724 -0.000033816 -0.000022074 0.000010851 0.000002431 -0.000044690 0.000041837 -0.000113424 0.000024189 0.000058019 0.000059224 0.000003196 -0.000020679 -0.000040551 0.000046663 -0.000007045 0.000031879 0.000005621 0.000056752 0.000005115 0.000044957 0.000021339 -0.000024921 0.000012411 -0.000085443 -0.000040369 0.000012985 -0.000019551 0.000001696 -0.000029893 -0.000007449 0.000007595 0.000014288 0.000001521 -0.000002656 0.000012022 0.000003373 -0.000005138 0.000030071 -0.000006216 -0.000017695 0.000021455 -0.000013893 -0.000016619 -0.000009236 0.000001398 0.000010576 0.000001999 0.000000180 -0.000008465 -0.000008796 0.000000011 0.000001619 0.000005215 -0.000000571 -0.000006564 0.000000935 -0.000004357 -0.000006876 -0.000009382 0.000004470 0.000001973 385.39819999999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,2,1,3,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrBrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s3s5s9;s6s9;s1s8;s8;s4s7s9;s12;s13;s2s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000179072 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8Br2ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.39819999999986 0 1 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,2,1,3,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrBrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s3s5s9;s6s9;s1s8;s8;s4s7s9;s12;s13;s2s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5607.inp" -scrdir="/scratch/" chk=000179072-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179072 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 79 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 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 (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| 0.000142 0.000044 0.080258 0.023463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.155238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.8683601203 206 466 206 67 67 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 0 385.39819999999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,2,1,3,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrBrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s3s5s9;s6s9;s1s8;s8;s4s7s9;s12;s13;s2s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783963 0.000000 3.921337 7.050797 0.000000 6.188409 10.046667 3.266500 0.000000 3.206410 6.201786 2.761842 4.364658 0.000000 3.966552 6.999789 3.992734 4.730202 1.407843 0.000000 6.372237 10.805980 4.776523 2.334669 4.636648 4.338085 0.000000 2.935878 4.767974 3.232667 5.577945 1.434273 2.460140 6.054425 0.000000 4.530056 8.407199 2.890182 2.427797 2.258963 2.333729 2.422999 3.663165 0.000000 3.638447 7.159958 1.772300 3.056883 1.386584 2.307592 3.738916 2.543308 1.405281 0.000000 4.636961 8.247895 3.990546 3.748640 2.179163 1.362187 3.018087 3.545665 1.435329 2.236230 0.000000 1.946997 4.230486 3.693079 6.358907 2.494314 3.460231 6.814733 1.416892 4.543049 3.379003 4.504669 0.000000 4.251037 4.233956 4.042251 6.327863 2.449824 3.186614 6.937172 1.413346 4.537850 3.491562 4.318060 2.441549 0.000000 5.637645 9.747774 3.457166 1.269550 3.708257 3.777099 1.391407 5.067363 1.490382 2.591398 2.642218 5.874409 5.907630 0.000000 2.899412 2.911058 4.746753 7.640818 3.781833 4.690969 8.212562 2.457920 5.906519 4.687113 5.832915 1.411163 2.828071 7.233428 0.000000 4.777046 2.919762 5.030489 7.616965 3.751836 4.487682 8.314729 2.456258 5.902350 4.771053 5.686199 2.830688 1.409190 7.261291 2.464354 0.000000 4.218622 1.955871 5.305517 8.174802 4.245942 5.085397 8.855364 2.812134 6.457470 5.234938 6.305947 2.427296 2.424720 7.816232 1.410356 1.410536 0.000000 7.652941 12.186671 5.821835 2.855995 6.055351 5.798115 1.466448 7.459477 3.809324 5.050563 4.467425 8.194385 8.321487 2.498798 9.587624 9.697257 10.243951 0.000000 5.504341 9.108262 5.034183 4.268129 3.211617 2.110501 2.972563 4.508693 2.279378 3.303998 1.089639 5.452059 5.181636 3.069525 6.752055 6.530060 7.193157 4.313126 0.000000 5.097360 5.097924 4.258663 6.086071 2.642538 3.120232 6.684341 2.162038 4.379822 3.546103 4.101174 3.426032 1.093988 5.678180 3.921921 2.178177 3.423824 8.028870 4.867766 0.000000 2.993534 3.016546 5.408363 8.354452 4.668543 5.554551 8.900174 3.447879 6.686358 5.481769 6.651355 2.177778 3.920315 7.960185 1.092261 3.454100 2.183128 10.246749 7.556272 5.014149 0.000000 5.869558 3.029793 5.842720 8.315528 4.626858 5.251878 9.067508 3.446794 6.680836 5.608609 6.425032 3.923348 2.178175 8.005455 3.453880 1.092672 2.182704 10.428471 7.205827 2.518527 4.356751 0.000000 6.159839 10.694062 5.191343 3.231482 4.529767 3.973840 1.020518 5.945247 2.548120 3.898181 2.662371 6.664205 6.867421 2.086600 8.068409 8.236784 8.743579 2.153593 2.370213 6.651642 8.735973 9.011279 0.000000 7.882493 12.230532 5.549592 2.361590 6.243350 6.201466 2.080817 7.594039 4.008848 5.082930 4.929161 8.343885 8.401517 2.535262 9.700796 9.751752 10.315656 1.101737 4.957663 8.092674 10.369189 10.453670 3.003231 0.000000 7.779184 12.674491 6.320409 3.572817 6.605798 6.358133 2.135023 7.983955 4.435058 5.615630 5.065219 8.565484 8.968191 3.210500 9.966001 10.316962 10.743525 1.105928 4.901056 8.779011 10.532519 11.114893 2.548357 1.793419 0.000000 8.493661 12.837796 6.668640 3.648220 6.656031 6.223284 2.132636 8.082840 4.438025 5.761813 4.862519 8.921601 8.839849 3.245295 10.312081 10.239967 10.886194 1.105657 4.493257 8.438604 11.024441 10.906194 2.567549 1.798031 1.800207 0.000000 C11H8Br2ClN3O 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 0 385.39819999999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,2,1,3,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrBrClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s3s5s9;s6s9;s1s8;s8;s4s7s9;s12;s13;s2s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5405890 0.1009613 0.0948116 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= 8001 NPrTT= 39711 LenC2= 7092 LenP2D= 22923. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 6.71D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 199 199 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1149.00248918725 -1148.17888876796 0.823600419291 -1148.96494836617 -0.786059598207 -1149.27544486380 -0.310496497631 -1149.28016463409 -0.004719770293 -1149.29185678464 -0.011692150552 -1149.29327436394 -0.001417579298 -1149.29373344942 -0.000459085473 -1149.29404005363 -0.000306604220 -1149.29410261730 -0.000062563664 -1149.29412291933 -0.000020302032 -1149.29412366084 -0.000000741511 -1149.29412380948 -0.000000148641 -1149.29412387451 -0.000000065024 -1149.29412387750 -0.000000002995 -1149.29412387767 -0.000000000166 -1149.29412387774 -0.000000000074 -1149.29412387772 0.000000000020 -1149.29412388 18 1.127104218203e+03 -5.249885513186e+03 1.692618810985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886663. IVT= 148714 IEndB= 148714 NGot= 402653184 MDV= 175201290 LenX= 175201290 LenY= 175158413 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= 21321 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= 402652714 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746066. 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= 21321 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. 78 vectors produced by pass 0 Test12= 1.15D-14 1.23D-09 XBig12= 4.70D+02 9.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.15D-14 1.23D-09 XBig12= 1.40D+02 2.48D+00. 78 vectors produced by pass 2 Test12= 1.15D-14 1.23D-09 XBig12= 8.80D-01 2.27D-01. 78 vectors produced by pass 3 Test12= 1.15D-14 1.23D-09 XBig12= 1.35D-03 5.65D-03. 71 vectors produced by pass 4 Test12= 1.15D-14 1.23D-09 XBig12= 3.78D-07 6.24D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.23D-09 XBig12= 5.24D-11 7.67D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.23D-09 XBig12= 8.64D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.150 17.060 145.447 -15.987 5.876 128.466 446.108 34.030 274.296 -34.141 11.607 274.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1599.400S Sun Oct 8 08:50:42 2017 -100.73345 -18.73311 -14.10824 -14.04894 -14.03312 -10.01415 -10.01136 -9.99804 -9.99461 -9.99284 -9.95427 -9.95242 -9.94985 -9.94950 -9.93845 -9.92973 -9.21213 -7.03877 -7.02386 -7.02300 -0.99450 -0.94699 -0.84954 -0.84561 -0.82441 -0.80156 -0.78254 -0.75823 -0.72912 -0.71014 -0.69295 -0.65409 -0.60150 -0.59412 -0.58235 -0.54763 -0.53626 -0.50345 -0.48683 -0.47520 -0.45462 -0.43610 -0.42651 -0.42001 -0.41500 -0.40903 -0.40149 -0.39396 -0.38145 -0.36273 -0.36048 -0.35548 -0.34224 -0.33999 -0.32343 -0.31507 -0.29853 -0.29224 -0.27693 -0.27256 -0.26284 -0.25688 -0.25085 -0.24160 -0.23211 -0.21871 -0.20596 -0.08618 -0.08193 -0.07957 -0.06155 -0.05051 -0.04738 -0.03135 0.02694 0.03075 0.04250 0.04565 0.04737 0.05026 0.05525 0.05877 0.05969 0.08850 0.09714 0.10601 0.12008 0.12622 0.13475 0.14415 0.14629 0.15530 0.16706 0.17328 0.18225 0.18843 0.19511 0.20335 0.21849 0.22966 0.23276 0.25483 0.26152 0.26858 0.27124 0.28040 0.28975 0.30111 0.30965 0.31636 0.32017 0.32811 0.33239 0.33800 0.34281 0.34901 0.35490 0.36485 0.36558 0.37604 0.37791 0.38430 0.39213 0.39648 0.40531 0.40882 0.41075 0.42573 0.43860 0.45698 0.45938 0.46374 0.47196 0.48291 0.48969 0.49904 0.51206 0.51666 0.52991 0.54655 0.55840 0.57183 0.57248 0.59022 0.61077 0.61271 0.64159 0.65722 0.67607 0.68752 0.69586 0.71592 0.72004 0.75145 0.75617 0.79848 0.80723 0.84031 0.85772 0.86195 0.88304 0.88915 0.90684 0.92179 0.93778 0.95471 0.97045 0.98091 1.01365 1.03854 1.05967 1.07727 1.09743 1.12543 1.13025 1.15904 1.19129 1.22057 1.25128 1.34427 1.39962 1.43958 1.46741 1.69407 5.86719 5.88782 5.90131 7.16068 8.23594 8.89238 22.23801 22.30888 22.47873 22.53419 22.53615 22.56002 22.56901 22.60230 22.64366 22.68632 22.73956 31.45734 31.47515 31.47944 41.56027 217.81137 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 Br Cl O N N N C C C C C C C C C C C H H H H H H H H 0.065112 0.049627 0.080312 -0.267761 -0.238068 -0.030897 -0.386772 0.606860 0.307616 -0.263180 -0.417434 -0.368102 -0.309845 0.195458 -0.133968 -0.172433 -0.227999 -0.608110 0.264926 0.270265 0.277671 0.262106 0.311409 0.278378 0.227865 0.226965 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 Br Cl O N N N C C C C C C C C C C C 0.065112 0.049627 0.080312 -0.267761 -0.238068 -0.030897 -0.075363 0.606860 0.307616 -0.263180 -0.152509 -0.368102 -0.039581 0.195458 0.143703 0.089673 -0.227999 0.125098 0.00000 1.47485076e-01 4.76285328e-02 -1.09934829e+00 2.89149922e+02 1.70595542e+01 1.45447281e+02 -1.59866918e+01 5.87624337e+00 1.28466398e+02 -7.0592 -6.0786 -3.2212 -0.0023 -0.0021 -0.0020 18.1218 24.9779 33.8238 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 18.1119 24.9253 33.8024 40.6666 94.4844 99.9600 109.3430 117.5589 126.5951 143.3411 164.5456 185.4426 218.2544 257.6926 276.7789 293.3727 306.5522 358.1316 373.5620 428.7454 461.6065 483.7976 503.8739 548.1813 556.0375 581.9330 631.9633 642.3160 658.4591 721.0953 737.6899 746.3461 781.0394 827.6096 842.9860 878.6736 925.5062 961.2606 966.8777 1007.2852 1055.6109 1071.8458 1097.8019 1122.4954 1134.5001 1139.6000 1174.6051 1212.3128 1235.7764 1248.7871 1319.0730 1349.3637 1361.4598 1387.5109 1399.6905 1418.0252 1453.7233 1471.7453 1487.4357 1507.7493 1542.8749 1560.9490 1584.4999 1610.1941 2978.5037 3057.6815 3109.5878 3164.2192 3183.1463 3186.0865 3209.3750 3562.5401 10.3180 7.1442 8.9114 6.7937 5.3635 3.8853 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