Gaussian 09 GINC-KIMIK2121 CBGUSER 000011220 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.9312 0 1 AuxInfo=1/0/N:11,1,8,9,10,2,5,3,6,4,7/E:(3,4,5)(6,7,8,9,10,11)/CRV:6.1,7.1,8.1,9.1,10.1,11.1/rA:11BrO1O1O1O1O1O1NNNC/rB:;;;;;;s2s5;s3s6;s4s7;s1s8s9s10;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22350.inp" -scrdir="/scratch/" chk=000011220.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000011220 1 2 3 4 5 6 7 8 9 10 11 79 16 16 16 16 16 16 14 14 14 12 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 3 0 0 0 0 0 0 2 2 2 0 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 1 2 3 4 5 6 7 8 9 10 11 8 9 10 8 9 10 11 11 11 1.9308 1.2403 1.2394 1.2394 1.2393 1.2403 1.2403 1.5137 1.5136 1.5137 estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 3 3 6 4 4 7 1 1 1 8 8 9 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 11 11 6 11 11 7 11 11 8 9 10 9 10 10 124.2537 117.6158 118.0959 124.246 118.0958 117.6227 124.251 118.0889 117.6244 108.5121 108.5266 108.5239 110.4088 110.4076 110.3974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 1 9 10 1 9 10 1 8 10 1 8 10 1 8 9 1 8 9 -118.8302 -0.0072 122.3507 59.1243 177.9473 -59.6949 -151.1848 90.001 -32.3628 30.8909 -87.9234 149.7128 -148.8177 -30.0058 92.3587 33.2639 152.0759 -85.5596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 11 11 11 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= 2145 NPrTT= 11391 LenC2= 2037 LenP2D= 7632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 4.02D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00234 0.00770 0.05098 0.05945 0.06200 0.06385 0.08035 0.09116 0.13393 0.16375 0.19027 0.21168 0.22259 0.25040 0.25059 0.26422 0.26737 0.28585 0.30909 0.31720 0.69999 0.82842 0.86695 0.87129 0.87239 0.87380 RFO step: Lambda=-1.14283186D-06. 1 2 3 0.00212272 0.00000281 0.00000000 0.00000273 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.66817 2.40666 2.40688 2.40691 2.39965 2.39772 2.39947 3.02081 3.02863 3.01988 2.24290 2.01830 2.02169 2.24407 2.01697 2.02185 2.24284 2.01854 2.02143 1.95709 1.95484 1.95648 1.86280 1.86397 1.86228 -2.39878 -0.25205 1.73484 0.76644 2.91317 -1.38313 -2.40614 1.72891 -0.25913 0.75940 -1.38874 2.90641 -2.40198 -0.25202 1.73522 0.76644 2.91639 -1.37955 0.00010 0.00043 0.00006 0.00027 -0.00011 0.00044 0.00003 0.00007 -0.00034 0.00010 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00008 0.00010 -0.00008 0.00011 0.00002 -0.00001 0.00002 -0.00006 -0.00004 0.00003 -0.00003 0.00002 0.00009 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00005 0.00006 0.00011 0.00004 0.00001 0.00002 -0.00006 -0.00009 0.00012 0.00005 -0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00012 -0.00011 0.00001 0.00003 0.00004 -0.00007 -0.00018 0.00014 0.00002 -0.00011 -0.00009 0.00021 -0.00029 0.00015 0.00004 0.00003 -0.00016 0.00023 -0.00033 -0.00029 -0.00009 -0.00020 -0.00017 0.00003 -0.00006 0.00018 0.00024 0.00055 0.00080 0.00086 0.00140 0.00095 0.00102 0.00124 0.00080 0.00087 0.00079 0.00063 0.00014 0.00045 -0.00011 0.00068 0.00010 0.00007 -0.00178 0.00015 -0.00021 -0.00023 0.00044 0.00006 0.00003 -0.00009 -0.00010 -0.00005 0.00019 -0.00053 0.00050 -0.00031 0.00006 0.00030 0.00001 0.00260 0.00293 0.00311 0.00302 0.00336 0.00353 0.00214 0.00245 0.00208 0.00227 0.00258 0.00220 -0.00203 -0.00268 -0.00247 -0.00357 -0.00422 -0.00401 0.00092 0.00067 0.00012 0.00046 -0.00015 0.00073 0.00010 -0.00005 -0.00189 0.00015 -0.00018 -0.00020 0.00037 -0.00012 0.00017 -0.00006 -0.00021 -0.00015 0.00040 -0.00082 0.00066 -0.00026 0.00009 0.00014 0.00024 0.00227 0.00264 0.00302 0.00282 0.00319 0.00357 0.00208 0.00263 0.00232 0.00282 0.00338 0.00306 -0.00063 -0.00173 -0.00145 -0.00233 -0.00342 -0.00314 3.66908 2.40733 2.40700 2.40737 2.39950 2.39845 2.39957 3.02077 3.02674 3.02004 2.24272 2.01811 2.02206 2.24394 2.01714 2.02179 2.24263 2.01839 2.02183 1.95627 1.95550 1.95621 1.86289 1.86411 1.86251 -2.39650 -0.24941 1.73786 0.76926 2.91636 -1.37956 -2.40406 1.73154 -0.25681 0.76222 -1.38536 2.90947 -2.40261 -0.25375 1.73377 0.76411 2.91297 -1.38269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000128 0.005311 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241935e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 8 9 10 11 8 9 10 8 9 10 11 11 11 1.9411 1.2735 1.2737 1.2737 1.2698 1.2688 1.2697 1.5985 1.6027 1.5981 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 5 3 3 6 4 4 7 1 1 1 8 8 9 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 11 11 6 11 11 7 11 11 8 9 10 9 10 10 128.5088 115.6401 115.8344 128.5756 115.5637 115.8436 128.5055 115.6537 115.8195 112.1333 112.004 112.0979 106.7304 106.7975 106.7006 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 1 9 10 1 9 10 1 8 10 1 8 10 1 8 9 1 8 -137.4397 -14.4413 99.3989 43.9139 166.9124 -79.2474 -137.8616 99.0593 -14.8468 43.5102 -79.5688 166.5251 -137.623 -14.4397 99.4207 43.9138 167.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 229.9312 AuxInfo=1/0/N:11,1,8,9,10,2,5,3,6,4,7/E:(3,4,5)(6,7,8,9,10,11)/CRV:6.1,7.1,8.1,9.1,10.1,11.1/rA:11BrO1O1O1O1O1O1NNNC/rB:;;;;;;s2s5;s3s6;s4s7;s1s8s9s10;/rC:;;;;;;;;;;; 0.000000 3.714783 0.000000 3.924674 3.146252 0.000000 3.914044 3.492379 3.090386 0.000000 3.136763 2.191965 4.317116 3.005384 0.000000 2.899689 3.113591 2.191983 4.393867 4.276167 0.000000 2.914874 4.565607 3.390496 2.192000 3.908901 4.050504 0.000000 2.806272 1.240314 3.178023 2.722584 1.239327 3.154990 3.580780 0.000000 2.806457 2.635938 1.239404 3.197718 3.633105 1.240346 3.134336 2.486049 0.000000 2.806420 3.425614 2.734553 1.239396 2.921331 3.571855 1.240317 2.486041 2.485819 0.000000 1.930773 2.360153 2.365213 2.365132 2.365225 2.360190 2.360197 1.513723 1.513639 1.513651 0.000000 0.9713746 0.7947187 0.7711950 -18.87184 -14.29361 -14.29167 -14.29086 -10.14727 -1.24075 -1.22209 -1.22147 -1.06223 -1.06108 -1.05897 -0.92172 -0.80468 -0.73995 -0.73688 -0.57760 -0.57359 -0.57169 -0.56678 -0.54208 -0.53625 -0.51364 -0.50906 -0.50741 -0.47030 -0.35667 -0.35262 -0.34854 -0.34439 -0.33781 -0.33374 -0.32231 -0.31830 -0.30787 -0.30313 -0.29450 -0.19797 -0.19461 -0.19008 -0.11522 -0.01598 -0.01495 -0.00231 0.03644 0.03839 0.04106 0.12245 0.12750 0.12891 0.19444 0.21741 0.22852 0.24407 0.24948 0.26642 0.32152 0.38194 0.38996 0.39536 0.40947 0.41640 0.44552 0.44977 0.46558 0.49477 0.50956 0.51817 0.52456 0.54683 0.56818 0.57039 0.58719 0.59716 0.61316 0.64105 0.67057 0.68228 0.70283 0.71616 0.73651 0.74042 0.79741 0.80490 0.80879 0.88747 1.00996 1.11488 1.13683 1.16167 1.51339 1.53899 1.62290 1.68586 1.69666 1.77576 6.53642 22.32686 31.15415 31.19704 31.20790 41.38291 41.38894 41.42378 41.48848 41.49535 41.53130 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.87419 -18.87395 -18.87386 -18.87371 -18.87241 -18.87184 -14.29361 -14.29167 -14.29086 -10.14727 -1.24075 -1.22209 -1.22147 -1.06223 -1.06108 -1.05897 -0.92172 -0.80468 -0.73995 -0.73688 -0.57760 -0.57359 -0.57169 -0.56678 -0.54208 -0.53625 -0.51364 -0.50906 -0.50741 -0.47030 -0.35667 -0.35262 -0.34854 -0.34439 -0.33781 -0.33374 -0.32231 -0.31830 -0.30787 -0.30313 -0.29450 -0.19797 -0.19461 -0.19008 -0.11522 -0.01598 -0.01495 -0.00231 0.03644 0.03839 0.04106 0.12245 0.12750 0.12891 0.19444 0.21741 0.22852 0.24407 0.24948 0.26642 0.32152 0.38194 0.38996 0.39536 0.40947 0.41640 0.44552 0.44977 0.46558 0.49477 0.50956 0.51817 0.52456 0.54683 0.56818 0.57039 0.58719 0.59716 0.61316 0.64105 0.67057 0.68228 0.70283 0.71616 0.73651 0.74042 0.79741 0.80490 0.80879 0.88747 1.00996 1.11488 1.13683 1.16167 1.51339 1.53899 1.62290 1.68586 1.69666 1.77576 6.53642 22.32686 31.15415 31.19704 31.20790 41.38291 41.38894 41.42378 41.48848 41.49535 41.53130 -0.00005 -0.00006 -0.00012 -0.00011 -0.00012 -0.00009 -0.00030 -0.00024 -0.00021 -0.00029 0.01591 -0.00126 0.00012 0.00681 0.01897 -0.00416 0.22928 0.53054 -0.00743 0.00016 0.04039 0.11959 -0.05333 0.13745 0.03068 -0.00975 0.04958 0.00122 -0.00334 -0.13577 0.01150 0.00685 -0.01013 -0.00545 -0.00037 0.00195 0.00149 0.00486 -0.01564 -0.01751 -0.00088 0.06530 0.02676 0.01518 -0.17351 0.00506 -0.00260 0.00183 -0.00328 0.00059 -0.00120 -0.03489 0.00880 0.00127 -0.00110 -0.01063 -0.00674 0.01341 0.00068 0.06784 -0.20165 -0.00970 -0.00814 0.00489 0.00121 -0.01387 0.01686 0.03830 0.10754 0.00967 0.01130 -0.03402 -0.01949 0.07933 -0.00963 0.00974 0.06783 -0.04566 -0.00512 0.06705 -0.00699 -0.01706 -0.02358 0.01973 -0.03285 -0.05681 0.04372 0.05890 0.01283 -0.02662 0.09919 0.07243 0.05125 -0.07910 -0.01820 -0.01327 0.04042 -0.02412 -0.00608 0.04002 -2.19444 0.03997 0.04126 0.01317 0.00214 -0.00366 0.00378 0.02623 0.00585 0.00072 0.00427 -0.00006 0.00078 -0.00007 0.00003 0.00103 0.00099 0.00110 0.00078 0.00052 0.00325 -0.00995 -0.00051 -0.00002 -0.00267 -0.02488 0.00763 0.09144 0.35443 -0.00542 -0.00032 0.03915 0.12145 -0.03581 0.13629 0.03484 -0.00701 0.10087 0.00436 -0.00900 -0.18240 -0.00384 -0.00911 0.01080 0.02745 -0.00017 -0.00293 0.00771 0.00304 -0.01744 -0.02441 -0.00928 0.18937 0.07369 0.03442 -0.44680 0.07439 -0.01691 0.05323 0.02033 -0.02353 -0.12415 0.03671 0.00001 0.01559 -0.00646 -0.14806 -0.12683 0.14936 0.01151 0.97006 -1.14194 -0.06600 0.12331 -0.28824 0.45198 0.41841 -0.03409 0.06226 0.42038 -0.07851 -0.35980 0.11721 -0.53248 0.07813 0.03117 0.01694 0.69094 -0.41145 0.06591 0.46618 -0.07717 -0.21943 -0.11819 0.05499 -0.56164 -0.37700 0.20742 0.23358 0.01577 -0.75786 2.27057 0.66044 0.58382 -0.87625 0.04092 0.07708 0.08430 -0.09643 -0.11539 1.36204 4.13617 -0.20266 -0.10002 -0.04380 -0.00925 0.00652 -0.00623 -0.08028 -0.02573 -0.00761 -0.15497 0.00003 0.00001 0.00000 0.00000 -0.00011 0.00009 -0.00011 -0.00004 0.00014 0.00000 0.00003 0.00050 -0.00422 0.00006 0.00171 0.00406 -0.00024 -0.00026 -0.00193 0.02990 0.01810 -0.02855 0.00911 0.02717 -0.01982 -0.02161 -0.00050 -0.00942 -0.00031 0.00248 -0.16566 0.41517 0.04273 0.18697 0.04170 -0.13899 -0.31495 0.07703 -0.02091 -0.08002 0.40776 0.01484 0.02970 -0.06071 0.00377 0.01789 0.08711 -0.01399 -0.01846 -0.22279 0.03712 -0.00441 -0.00926 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5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22251 0.76399 1.40939 1.40072 0.82271 0.46240 0.46711 0.08299 0.01562 0.01214 0.01657 1.13274 0.85878 0.99501 0.93099 0.99073 1.32449 0.98717 0.23121 0.39568 0.27707 1.13274 0.85876 0.99629 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-208.3195 -4.5750 -12.1461 1.4775 0 0 0 0 0 0 0 0 0 0 0 229.9312 AuxInfo=1/0/N:11,1,8,9,10,2,5,3,6,4,7/E:(3,4,5)(6,7,8,9,10,11)/CRV:6.1,7.1,8.1,9.1,10.1,11.1/rA:11BrO1O1O1O1O1O1NNNC/rB:;;;;;;s2s5;s3s6;s4s7;s1s8s9s10;/rC:;;;;;;;;;;; 0.000000 3.986533 0.000000 3.989704 3.191045 0.000000 3.987028 3.196168 3.194464 0.000000 3.145085 2.290911 4.512452 3.097760 0.000000 3.142293 3.102765 2.290740 4.514920 4.225509 0.000000 3.143442 4.512263 3.097855 2.290914 4.221642 4.215490 0.000000 2.943026 1.273547 3.323040 2.660202 1.269841 3.139707 3.726433 0.000000 2.944093 2.660485 1.273665 3.326248 3.729408 1.268819 3.133132 2.568842 0.000000 2.942034 3.324471 2.661417 1.273683 3.134632 3.726216 1.269744 2.566244 2.567951 0.000000 1.941110 2.437035 2.439774 2.436890 2.436593 2.439544 2.435886 1.598544 1.602681 1.598054 0.000000 0.9351110 0.7282456 0.7275649 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= 110 110 110 110 110 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 2145 NPrTT= 11391 LenC2= 2041 LenP2D= 7545. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 4.29D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 111 111 111 111 111 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -665.304130865272 -665.122935874376 0.181194990896 -665.604834117589 -0.481898243213 -661.524943150283 4.079890967306 -665.532750228002 -4.007807077719 -665.888571960009 -0.355821732007 -665.607329091603 0.281242868405 -665.908266303393 -0.300937211790 -665.932292145474 -0.024025842082 -666.009795585417 -0.077503439942 -666.010626236279 -0.000830650863 -666.012444706351 -0.001818470072 -666.012573197673 -0.000128491321 -666.012581090113 -0.000007892440 -666.012583020954 -0.000001930841 -666.012583664460 -0.000000643505 -666.012583700748 -0.000000036288 -666.012583702509 -0.000000001761 -666.012583702619 -0.000000000110 -666.012583702617 0.000000000002 -666.012583703 20 6.558093913735e+02 -2.854878175922e+03 8.858916582931e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20311465. IVT= 57089 IEndB= 57089 NGot= 2818572288 MDV= 2799192764 LenX= 2799192764 LenY= 2799180002 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.00792708e-02 -6.13646202e-02 -1.02063978e+00 1 2 3 4 5 6 7 8 9 10 11 35 8 8 8 8 8 8 7 7 7 6 -0.000511768 0.003740211 -0.022247181 0.046625049 0.002348823 0.030886012 -0.019858769 -0.018904497 0.050732869 -0.009539214 0.030768828 0.046888254 -0.044303586 0.018988798 -0.020560404 0.035847083 0.004610133 -0.032988021 -0.011626143 -0.038600558 -0.031003413 0.001025828 0.003743062 0.004368461 0.009507962 0.000152046 0.001042070 -0.002547810 -0.005758787 0.003473176 -0.004618631 -0.001088058 -0.030591823 0.050732869 0.024037261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.035506121773 -666.036270806062 -0.000764684288 -666.036214139940 0.000056666121 -666.036278761819 -0.000064621879 -666.036281215435 -0.000002453616 -666.036283577981 -0.000002362546 -666.036283593602 -0.000000015621 -666.036283599067 -0.000000005465 -666.036283599852 -0.000000000786 -666.036283600021 -0.000000000168 -666.036283600011 0.000000000009 -666.036283600022 -0.000000000011 -666.036283600 12 6.548391603849e+02 -2.821983141068e+03 8.704425204678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20311465. IVT= 57089 IEndB= 57089 NGot= 2818572288 MDV= 2799192764 LenX= 2799192764 LenY= 2799180002 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= 6216 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 O O O O O O O O O O O O O O O O O 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 -18.877541 -18.877190 -18.877182 -18.877133 -18.877107 -18.877055 -14.283176 -14.283140 -14.283106 -10.138885 -1.200276 -1.184322 -1.184107 -1.041348 -1.041027 -1.040804 -0.881727 -0.790788 -0.699410 -0.698687 -0.577442 -0.564696 -0.564668 -0.547430 -0.520186 -0.520038 -0.506691 -0.505005 -0.504930 -0.470642 -0.349165 -0.349028 -0.346524 -0.344237 -0.333411 -0.333334 -0.310868 -0.310541 -0.310532 -0.305752 -0.305619 -0.196828 -0.195131 -0.194997 -0.127593 -0.050903 -0.049525 -0.041030 0.033090 0.033099 0.036738 0.081673 0.083962 0.084037 0.188255 0.188656 0.200187 0.245914 0.246173 0.276102 0.325462 0.382804 0.383151 0.393911 0.393978 0.408688 0.453435 0.454223 0.454336 0.489520 0.514734 0.514951 0.515178 0.531722 0.562861 0.562933 0.595053 0.610082 0.610296 0.659956 0.660340 0.684298 0.712252 0.712621 0.729920 0.776820 0.777891 0.807121 0.836616 0.837831 0.984294 1.110053 1.111117 1.163733 1.517449 1.517851 1.620870 1.643200 1.643809 1.738219 6.550492 22.333549 31.163542 31.179756 31.180430 41.369590 41.369927 41.408052 41.461691 41.461886 41.505360 29.115918 29.115851 29.115928 29.116238 29.116309 29.116285 22.048010 22.047987 22.047991 15.959350 2.455953 2.591309 2.590610 2.836367 2.836071 2.834187 1.367256 1.204157 2.422843 2.424054 2.872302 2.326176 2.327670 1.637819 2.094146 2.093425 2.538629 2.659806 2.659609 1.702877 1.413079 1.409423 2.380688 2.411809 2.522276 2.523813 2.479251 2.139911 2.077076 2.386712 2.400411 2.651005 2.837077 2.836170 2.153588 2.892154 2.892648 3.469970 0.569818 0.568242 0.589347 3.285449 3.402473 3.404271 3.413115 3.415110 3.473960 1.742174 1.748299 2.201730 1.381240 2.588173 2.588413 1.393571 1.394301 2.181658 2.448311 2.194923 2.186944 2.410909 2.292094 2.261951 2.254086 2.571720 2.354337 2.355166 2.178182 2.417198 2.416741 2.555797 2.555948 2.368343 2.326704 2.326539 2.432745 2.531923 2.534614 2.753985 2.574479 2.575404 2.692047 3.752422 3.753433 3.453188 4.922460 4.922951 5.120201 5.297787 5.298543 5.343875 3.175176 57.393514 80.073763 80.071479 80.071476 105.851416 105.851399 105.840340 105.839298 105.839267 105.837536 6.548391603849D+02 PT666S 2017-04-17T03:17:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O O O O N N N C 0.323845 -0.123862 -0.119067 -0.114214 -0.112399 -0.110632 -0.119919 0.173348 0.172846 0.174514 -0.144461 0.00000 -18.87706 -14.28318 -14.28314 -14.28311 -10.13889 -1.20028 -1.18432 -1.18411 -1.04135 -1.04103 -1.04080 -0.88173 -0.79079 -0.69941 -0.69869 -0.57744 -0.56470 -0.56467 -0.54743 -0.52019 -0.52004 -0.50669 -0.50500 -0.50493 -0.47064 -0.34916 -0.34903 -0.34652 -0.34424 -0.33341 -0.33333 -0.31087 -0.31054 -0.31053 -0.30575 -0.30562 -0.19683 -0.19513 -0.19500 -0.12759 -0.05090 -0.04952 -0.04103 0.03309 0.03310 0.03674 0.08167 0.08396 0.08404 0.18825 0.18866 0.20019 0.24591 0.24617 0.27610 0.32546 0.38280 0.38315 0.39391 0.39398 0.40869 0.45343 0.45422 0.45434 0.48952 0.51473 0.51495 0.51518 0.53172 0.56286 0.56293 0.59505 0.61008 0.61030 0.65996 0.66034 0.68430 0.71225 0.71262 0.72992 0.77682 0.77789 0.80712 0.83662 0.83783 0.98429 1.11005 1.11112 1.16373 1.51745 1.51785 1.62087 1.64320 1.64381 1.73822 6.55049 22.33355 31.16354 31.17976 31.18043 41.36959 41.36993 41.40805 41.46169 41.46189 41.50536 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.87754 -18.87719 -18.87718 -18.87713 -18.87711 -18.87706 -14.28318 -14.28314 -14.28311 -10.13889 -1.20028 -1.18432 -1.18411 -1.04135 -1.04103 -1.04080 -0.88173 -0.79079 -0.69941 -0.69869 -0.57744 -0.56470 -0.56467 -0.54743 -0.52019 -0.52004 -0.50669 -0.50500 -0.50493 -0.47064 -0.34916 -0.34903 -0.34652 -0.34424 -0.33341 -0.33333 -0.31087 -0.31054 -0.31053 -0.30575 -0.30562 -0.19683 -0.19513 -0.19500 -0.12759 -0.05090 -0.04952 -0.04103 0.03309 0.03310 0.03674 0.08167 0.08396 0.08404 0.18825 0.18866 0.20019 0.24591 0.24617 0.27610 0.32546 0.38280 0.38315 0.39391 0.39398 0.40869 0.45343 0.45422 0.45434 0.48952 0.51473 0.51495 0.51518 0.53172 0.56286 0.56293 0.59505 0.61008 0.61030 0.65996 0.66034 0.68430 0.71225 0.71262 0.72992 0.77682 0.77789 0.80712 0.83662 0.83783 0.98429 1.11005 1.11112 1.16373 1.51745 1.51785 1.62087 1.64320 1.64381 1.73822 6.55049 22.33355 31.16354 31.17976 31.18043 41.36959 41.36993 41.40805 41.46169 41.46189 41.50536 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 -0.00026 -0.00027 -0.00028 -0.00028 0.01348 -0.00012 0.00002 -0.00538 -0.00052 -0.01233 0.33397 0.47885 -0.00014 -0.00136 -0.09554 0.00098 0.00012 0.16520 -0.00038 0.00039 0.02122 -0.00088 0.00025 -0.12932 -0.00020 0.00000 0.00778 0.00966 0.00006 -0.00001 -0.01540 -0.00711 -0.00334 -0.00023 0.00014 0.06045 -0.00167 0.00544 -0.16965 -0.00490 -0.00196 -0.06275 0.00002 -0.00009 0.00152 -0.01554 -0.00027 0.00024 0.00004 0.00090 -0.01827 0.00024 -0.00019 0.09277 0.19860 -0.00013 0.00031 0.00000 0.00005 0.01534 0.11915 -0.02006 -0.00301 0.02171 -0.00331 -0.01333 -0.01515 -0.09772 -0.00020 0.00022 0.08440 -0.00138 -0.00004 0.00046 0.00039 0.03167 -0.00021 0.00029 -0.04260 0.00031 0.00093 0.08308 -0.00002 -0.00062 0.15179 0.00053 0.00044 -0.06987 -0.00041 0.00000 0.06003 -0.00021 0.00097 0.09100 -2.18294 0.03544 0.04784 -0.00116 -0.00018 0.00017 -0.00002 0.02883 0.00007 -0.00011 0.01203 0.00109 0.00115 0.00099 0.00014 0.00019 0.00017 0.00110 0.00114 0.00117 0.00197 -0.01051 0.00006 -0.00001 0.00986 0.00094 0.02197 0.17496 0.33758 -0.00014 -0.00105 -0.07776 0.00103 0.00011 0.17893 -0.00054 0.00039 0.05988 -0.00201 0.00090 -0.16550 -0.00026 -0.00034 0.01728 -0.01705 -0.00035 0.00013 -0.02798 -0.01274 -0.00599 -0.00035 0.00032 0.17736 -0.00483 0.01607 -0.41994 -0.01741 -0.00686 -0.23154 0.00098 -0.00171 -0.09824 0.04188 0.00165 -0.00191 -0.00048 0.00583 -0.15213 0.00112 0.00054 0.95487 1.17697 -0.00345 0.00166 -0.00018 0.00046 0.75967 0.44479 -0.07518 -0.01028 0.05384 -0.12571 -0.40021 -0.45704 -0.16133 -0.00136 0.00012 0.83061 -0.01235 0.00027 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22296 0.78084 1.39541 1.39532 0.83883 0.47343 0.47329 0.09838 0.01295 0.01299 0.01421 1.13283 0.85871 1.00203 0.93263 0.98455 1.34016 0.94300 0.27123 0.41809 0.24020 1.13283 0.85871 1.00208 0.93263 1.33867 1.00275 0.92613 0.41934 0.29082 0.21948 1.13283 0.85871 1.00205 0.93271 1.17087 1.15514 0.94157 0.35671 0.34019 0.23266 1.13282 0.85869 1.00187 0.93233 1.01352 1.13138 1.12377 0.28697 0.30011 0.33630 1.13282 0.85869 1.00185 0.93206 0.98769 1.13924 1.14235 0.21943 0.36816 0.33488 1.13282 0.85869 1.00184 0.93234 1.18663 0.91519 1.16696 0.36607 0.20310 0.35421 1.15974 0.83056 0.90992 0.55909 0.96260 0.96632 0.96307 0.15934 0.15631 0.15894 1.15974 0.83056 0.91023 0.55862 0.96279 0.96835 0.95986 0.11967 0.22480 0.13043 1.15974 0.83056 0.90993 0.55888 0.96911 0.95969 0.96336 0.21194 0.10984 0.15280 1.17503 0.81347 0.78031 0.68180 0.76552 0.76531 0.79850 0.12732 0.12656 0.04770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O O O O N N N C 0.281386 -0.123436 -0.123433 -0.123427 -0.117761 -0.117179 -0.117863 0.174113 0.174962 0.174144 -0.081507 0.00000 -4.63772524e-02 -5.30818376e-02 -1.12772019e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1179 -0.1349 -2.8664 2.8720 -76.4303 -76.4584 -66.4552 0.0236 0.4529 0.4684 -3.3157 -3.3437 6.6594 0.0236 0.4529 0.4684 -3.0541 -3.1682 37.4049 6.6843 6.8398 19.9912 -0.0986 -0.0984 20.0355 -0.6063 -656.8531 -659.4909 -603.0967 0.7520 11.3446 -1.4738 0.1121 3.4959 3.6987 -221.0589 -228.6913 -226.7238 -1.5164 -12.6172 1.5880 0 -666.0362836 8.338E-9 2.236E-4 -2.4651355,-2.485995,4.9511305,0.017554,0.3367218,0.3482149 C01 [X(C1Br1N3O6)] -0.0463773 -0.0530818 -1.1277202 @ -0.000051502 0.000078426 -0.000100415 0.000271648 0.000054957 0.000328106 -0.000012114 -0.000019184 0.000056277 -0.000123013 0.000194666 0.000168851 0.000031040 -0.000068733 0.000109999 0.000393656 0.000090873 -0.000174190 -0.000084821 0.000002087 -0.000009812 -0.000283692 0.000098669 -0.000485939 -0.000684127 0.000099066 0.000052531 0.000162854 -0.000281663 -0.000077195 0.000380071 -0.000249163 0.000131785 229.9312 AuxInfo=1/0/N:11,1,8,9,10,2,5,3,6,4,7/E:(3,4,5)(6,7,8,9,10,11)/CRV:6.1,7.1,8.1,9.1,10.1,11.1/rA:11BrO1O1O1O1O1O1NNNC/rB:;;;;;;s2s5;s3s6;s4s7;s1s8s9s10;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000011220 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(CBrN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.9312 0 1 AuxInfo=1/0/N:11,1,8,9,10,2,5,3,6,4,7/E:(3,4,5)(6,7,8,9,10,11)/CRV:6.1,7.1,8.1,9.1,10.1,11.1/rA:11BrO1O1O1O1O1O1NNNC/rB:;;;;;;s2s5;s3s6;s4s7;s1s8s9s10;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19760.inp" -scrdir="/scratch/" chk=000011220-Freq.chk nprocshared=8 mem=21GB #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 000011220 1 2 3 4 5 6 7 8 9 10 11 79 16 16 16 16 16 16 14 14 14 12 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 3 0 0 0 0 0 0 2 2 2 0 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| 0.000763 0.000235 0.025693 0.010465 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.112338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.6651934495 111 259 111 41 41 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 229.9312 AuxInfo=1/0/N:11,1,8,9,10,2,5,3,6,4,7/E:(3,4,5)(6,7,8,9,10,11)/CRV:6.1,7.1,8.1,9.1,10.1,11.1/rA:11BrO1O1O1O1O1O1NNNC/rB:;;;;;;s2s5;s3s6;s4s7;s1s8s9s10;/rC:;;;;;;;;;;; 0.000000 3.986533 0.000000 3.989704 3.191045 0.000000 3.987027 3.196168 3.194465 0.000000 3.145085 2.290911 4.512451 3.097759 0.000000 3.142293 3.102766 2.290740 4.514920 4.225509 0.000000 3.143442 4.512264 3.097856 2.290914 4.221642 4.215490 0.000000 2.943026 1.273547 3.323040 2.660201 1.269841 3.139707 3.726433 0.000000 2.944093 2.660484 1.273665 3.326248 3.729407 1.268819 3.133133 2.568842 0.000000 2.942034 3.324471 2.661416 1.273683 3.134632 3.726216 1.269744 2.566244 2.567951 0.000000 1.941110 2.437035 2.439773 2.436889 2.436593 2.439544 2.435887 1.598544 1.602681 1.598053 0.000000 CBrN3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 229.9312 AuxInfo=1/0/N:11,1,8,9,10,2,5,3,6,4,7/E:(3,4,5)(6,7,8,9,10,11)/CRV:6.1,7.1,8.1,9.1,10.1,11.1/rA:11BrO1O1O1O1O1O1NNNC/rB:;;;;;;s2s5;s3s6;s4s7;s1s8s9s10;/rC:;;;;;;;;;;; 0.9351110 0.7282457 0.7275650 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= 2145 NPrTT= 11391 LenC2= 2041 LenP2D= 7545. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 4.29D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 111 111 111 111 111 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -665.303291893893 -665.101998468799 0.201293425094 -665.512168869994 -0.410170401195 -663.836165911410 1.676002958584 -665.938822318720 -2.102656407310 -665.973044851970 -0.034222533250 -666.000099394470 -0.027054542500 -666.032812977016 -0.032713582546 -666.035777721944 -0.002964744928 -666.036085785982 -0.000308064039 -666.036274691146 -0.000188905164 -666.036276243334 -0.000001552188 -666.036277202913 -0.000000959579 -666.036277188716 0.000000014197 -666.036277217454 -0.000000028738 -666.036277217755 -0.000000000301 -666.036277217805 -0.000000000050 -666.036277217814 -0.000000000009 -666.036277218 18 6.548391653344e+02 -2.821983228568e+03 8.704425925661e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20311641. IVT= 57265 IEndB= 57265 NGot= 2818572288 MDV= 2799192588 LenX= 2799192588 LenY= 2799179826 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572063 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20287166. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 7.97D-15 2.78D-09 XBig12= 3.33D+02 8.02D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.97D-15 2.78D-09 XBig12= 9.66D+02 8.31D+00. 33 vectors produced by pass 2 Test12= 7.97D-15 2.78D-09 XBig12= 4.59D+00 5.36D-01. 33 vectors produced by pass 3 Test12= 7.97D-15 2.78D-09 XBig12= 2.80D-02 3.75D-02. 33 vectors produced by pass 4 Test12= 7.97D-15 2.78D-09 XBig12= 1.41D-05 5.94D-04. 20 vectors produced by pass 5 Test12= 7.97D-15 2.78D-09 XBig12= 3.50D-09 1.38D-05. 3 vectors produced by pass 6 Test12= 7.97D-15 2.78D-09 XBig12= 1.67D-12 2.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 188 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.277 0.020 68.256 0.000 -0.059 68.066 269.041 0.241 179.394 0.019 -0.333 178.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT221.400S 2017-04-17T03:18:20.000+02:00 -18.87754 -18.87719 -18.87717 -18.87713 -18.87711 -18.87705 -14.28317 -14.28314 -14.28310 -10.13889 -1.20028 -1.18432 -1.18411 -1.04135 -1.04103 -1.04080 -0.88173 -0.79079 -0.69941 -0.69869 -0.57744 -0.56470 -0.56467 -0.54743 -0.52019 -0.52004 -0.50669 -0.50500 -0.50493 -0.47064 -0.34916 -0.34903 -0.34652 -0.34424 -0.33341 -0.33333 -0.31087 -0.31054 -0.31053 -0.30575 -0.30562 -0.19683 -0.19513 -0.19500 -0.12759 -0.05090 -0.04952 -0.04103 0.03306 0.03310 0.03674 0.08167 0.08396 0.08404 0.18825 0.18865 0.20019 0.24590 0.24619 0.27611 0.32542 0.38280 0.38315 0.39387 0.39390 0.40868 0.45344 0.45421 0.45432 0.48952 0.51473 0.51494 0.51517 0.53173 0.56285 0.56294 0.59505 0.61009 0.61028 0.65995 0.66033 0.68430 0.71226 0.71260 0.72992 0.77683 0.77788 0.80712 0.83659 0.83782 0.98428 1.11005 1.11111 1.16375 1.51744 1.51785 1.62087 1.64320 1.64381 1.73822 6.55053 22.33355 31.16354 31.17976 31.18043 41.36959 41.36993 41.40805 41.46169 41.46189 41.50536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O O O O N N N C 0.281418 -0.123439 -0.123426 -0.123420 -0.117751 -0.117167 -0.117874 0.174083 0.174938 0.174139 -0.081501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O O O O N N N C 0.281418 -0.123439 -0.123426 -0.123420 -0.117751 -0.117167 -0.117874 0.174083 0.174938 0.174139 -0.081501 0.00000 1.12994954e+00 2.05869489e-03 -2.44037216e-03 9.02768819e+01 1.98468896e-02 6.82563847e+01 1.92104044e-04 -5.89099930e-02 6.80657470e+01 -6.4417 -4.3263 -0.0002 0.0005 0.0008 2.5515 34.8043 35.3164 88.3161 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 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 34.7424 35.3025 88.3116 139.9510 140.4939 176.9153 193.3109 193.4131 290.7041 316.1337 318.8242 333.3370 548.9221 557.0517 558.0821 703.8729 704.1215 743.5539 761.8874 765.0237 861.6589 1149.4572 1149.6011 1197.3128 1452.1562 1459.9018 1461.9537 16.4797 16.4848 16.0024 17.7331 17.6906 20.7559 17.1834 17.1861 18.1695 15.0757 15.0901 17.1242 14.3907 13.9590 13.9638 14.9427 14.9478 15.2005 13.1140 13.1046 12.6175 15.2035 15.2053 15.0785 14.6247 14.6083 14.6086 0.0117 0.0121 0.0735 0.2046 0.2057 0.3828 0.3783 0.3788 0.9047 0.8877 0.9037 1.1211 2.5548 2.5521 2.5624 4.3618 4.3664 4.9515 4.4851 4.5188 5.5194 11.8353 11.8397 12.7357 18.1704 18.3441 18.3961 0.1700 0.1791 0.0107 0.4455 0.4409 3.6863 1.6548 1.6404 1.2506 0.8915 0.7257 2.8863 6.3566 1.3891 1.1047 60.6961 60.6702 38.7646 33.0675 33.6155 61.9408 128.3602 129.6715 51.9851 131.2682 126.6300 126.9998 35 8 8 8 8 8 8 7 7 7 6 0.00 0.06 -0.06 0.34 0.00 -0.34 -0.05 -0.06 0.07 -0.30 0.35 -0.10 -0.19 -0.14 0.44 -0.08 0.02 0.04 0.28 -0.41 0.11 0.04 -0.04 0.04 -0.05 -0.02 0.04 0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 0.06 0.07 -0.15 -0.10 0.19 0.37 0.32 0.25 -0.22 0.15 -0.15 0.21 0.06 -0.21 -0.27 -0.36 -0.38 0.06 -0.29 0.06 0.03 -0.02 -0.02 0.02 -0.03 -0.05 -0.05 -0.05 -0.03 0.00 -0.01 -0.01 0.02 0.00 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