Gaussian 09 GINC-KIMIK2030 CBGUSER 000005802 EM64L-G09RevD.01 14-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 187.95899999999995 0 1 AuxInfo=1/0/N:9,8,6,7,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:12BrO1O1NNC3C3C3C3HHH/rB:;;;;s2s4;s3s4s5;s1s6;s5s8;s4;s5;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3736.inp" -scrdir="/scratch/" chk=000005802.chk nprocshared=4 mem=7GB #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 000005802 1 2 3 4 5 6 7 8 9 10 11 12 79 16 16 14 14 12 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 4 5 5 5 6 8 9 8 6 7 6 7 10 7 9 11 8 9 12 1.8619 1.2282 1.2315 1.3904 1.3968 1.0161 1.3858 1.3679 1.0157 1.4915 1.3376 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 7 9 2 2 4 3 3 4 1 1 6 5 5 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 10 10 9 11 11 4 8 8 4 5 5 6 9 9 8 12 12 126.3725 116.8566 116.7709 123.2525 118.9492 117.7983 123.1872 122.1306 114.6821 122.6983 122.9602 114.3414 118.7442 122.6206 118.6352 122.7162 114.6864 122.5974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 9 9 11 11 7 7 11 11 2 2 4 4 1 1 6 6 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 2 8 2 8 3 5 3 5 3 4 3 4 8 12 8 12 1 9 1 9 5 12 5 12 179.995 0.0283 -0.0318 -179.9984 179.9566 -0.0202 -0.0166 -179.9935 -179.9723 0.0045 0.0213 179.9981 0.0 180.0 -179.9936 0.0064 0.0341 -179.9884 -179.9989 -0.0213 179.9854 -0.0146 0.0088 -179.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 1770 NPrTT= 9094 LenC2= 1729 LenP2D= 6661. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 2.37D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01249 0.01546 0.01774 0.01816 0.01850 0.01925 0.02012 0.02327 0.02585 0.12418 0.16005 0.16101 0.18327 0.22013 0.22485 0.23630 0.24984 0.25025 0.26646 0.30747 0.35552 0.41776 0.43811 0.44991 0.45450 0.46244 0.50630 0.56869 0.90256 0.92412 RFO step: Lambda=-8.52670325D-06. 1 2 3 0.00135454 0.00000218 0.00000000 0.00000244 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.64871 2.37748 2.37599 2.70155 2.65673 1.93853 2.66756 2.63111 1.93108 2.78896 2.59606 2.06390 2.24852 2.01916 2.01551 2.16038 2.01325 2.10955 2.10295 2.21688 1.96335 2.16849 2.14658 1.96811 2.05930 2.11266 2.11123 2.11478 2.03385 2.13456 -3.14074 -0.00043 0.00085 3.14116 -3.14118 -0.00001 0.00041 3.14159 3.14152 0.00034 -0.00026 -3.14144 -0.00018 3.14135 -3.14157 -0.00004 -0.00101 3.14079 -3.14122 0.00058 3.14148 -0.00004 -0.00032 3.14134 -0.00020 -0.00114 -0.00062 0.00087 -0.00089 -0.00024 0.00059 -0.00092 -0.00018 0.00014 0.00003 0.00005 -0.00019 -0.00017 0.00036 0.00006 0.00000 -0.00006 -0.00003 -0.00005 0.00009 0.00030 -0.00036 0.00006 0.00041 -0.00009 -0.00032 0.00030 -0.00006 -0.00024 -0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00126 0.00006 0.00007 0.00179 -0.00117 -0.00004 0.00091 -0.00078 0.00005 -0.00256 0.00009 -0.00028 -0.00025 -0.00054 0.00080 -0.00030 -0.00067 0.00097 -0.00112 0.00148 -0.00036 0.00081 -0.00098 0.00017 0.00053 -0.00155 0.00103 -0.00028 0.00064 -0.00036 0.00018 -0.00012 0.00020 -0.00009 0.00013 0.00003 0.00010 0.00000 -0.00004 0.00006 -0.00007 0.00003 -0.00003 -0.00005 0.00000 -0.00002 -0.00023 -0.00018 0.00009 0.00014 -0.00003 -0.00001 -0.00008 -0.00006 -0.00154 -0.00119 -0.00063 0.00155 -0.00152 -0.00046 0.00108 -0.00165 -0.00034 0.00135 0.00012 0.00030 -0.00042 -0.00135 0.00177 0.00012 0.00023 -0.00036 -0.00004 -0.00046 0.00050 0.00108 -0.00119 0.00011 0.00135 0.00003 -0.00138 0.00106 -0.00009 -0.00098 -0.00291 0.00172 -0.00303 0.00160 -0.00140 -0.00026 -0.00128 -0.00014 0.00013 -0.00099 0.00069 -0.00043 0.00057 0.00080 -0.00003 0.00021 0.00358 0.00291 -0.00141 -0.00209 0.00043 0.00018 0.00113 0.00088 -0.00028 -0.00113 -0.00056 0.00333 -0.00269 -0.00049 0.00199 -0.00243 -0.00030 -0.00121 0.00020 0.00003 -0.00067 -0.00190 0.00257 -0.00018 -0.00044 0.00062 -0.00116 0.00102 0.00014 0.00189 -0.00217 0.00028 0.00188 -0.00152 -0.00036 0.00079 0.00055 -0.00134 -0.00273 0.00160 -0.00282 0.00151 -0.00127 -0.00024 -0.00118 -0.00014 0.00008 -0.00093 0.00062 -0.00040 0.00053 0.00075 -0.00003 0.00018 0.00336 0.00273 -0.00132 -0.00195 0.00041 0.00018 0.00105 0.00082 3.64843 2.37635 2.37542 2.70488 2.65404 1.93804 2.66955 2.62869 1.93078 2.78775 2.59626 2.06393 2.24785 2.01726 2.01808 2.16020 2.01281 2.11017 2.10179 2.21790 1.96349 2.17039 2.14441 1.96839 2.06117 2.11114 2.11087 2.11556 2.03440 2.13322 3.13972 0.00117 -0.00197 -3.14051 3.14074 -0.00024 -0.00076 3.14144 -3.14158 -0.00060 0.00035 3.14134 0.00035 -3.14109 3.14158 0.00014 0.00234 -3.13967 3.14064 -0.00137 -3.14130 0.00014 0.00073 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001143 0.000318 0.005769 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.663207e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 4 5 5 5 6 8 9 8 6 7 6 7 10 7 9 11 8 9 12 1.9308 1.2581 1.2573 1.4296 1.4059 1.0258 1.4116 1.3923 1.0219 1.4759 1.3738 1.0922 -DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 6 6 7 7 7 9 2 2 4 3 3 4 1 1 6 5 5 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 10 10 9 11 11 4 8 8 4 5 5 6 9 9 8 12 12 128.8305 115.6894 115.4801 123.7808 115.3508 120.8684 120.4903 127.0178 112.4918 124.2454 122.9902 112.7643 117.9889 121.0464 120.9646 121.1679 116.531 122.3011 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 10 10 6 6 10 10 9 9 11 11 7 7 11 11 2 2 4 4 1 1 6 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 2 8 2 8 3 5 3 5 3 4 3 4 8 12 8 12 1 9 1 9 5 12 5 180.049 -0.0246 0.0489 -180.0247 180.0237 -0.0003 0.0238 179.9998 -180.0044 0.0193 -0.0152 180.0085 -0.0102 -180.014 180.0011 -0.0026 -0.0581 -180.0462 180.0213 0.0332 -180.0063 -0.0024 -0.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.95899999999995 AuxInfo=1/0/N:9,8,6,7,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:12BrO1O1NNC3C3C3C3HHH/rB:;;;;s2s4;s3s4s5;s1s6;s5s8;s4;s5;s9;/rC:;;;;;;;;;;;; 0.000000 3.097321 0.000000 5.944113 4.612308 0.000000 4.146319 2.304563 2.307782 0.000000 4.108936 4.024334 2.300859 2.338177 0.000000 2.891780 1.228184 3.602736 1.390372 2.796158 0.000000 4.712729 3.604298 1.231466 1.396760 1.385816 2.487455 0.000000 1.861901 2.383636 4.082228 2.426891 2.374436 1.491542 2.850885 0.000000 2.817954 3.558441 3.551449 2.714620 1.367869 2.434339 2.422891 1.337581 0.000000 4.947119 2.524602 2.523001 1.016102 3.254504 2.059624 2.064445 3.350768 3.730712 0.000000 4.865858 5.039749 2.551543 3.269516 1.015730 3.811570 2.077224 3.266925 2.049068 4.109654 0.000000 2.997707 4.493844 4.370384 3.794622 2.069977 3.448115 3.354873 2.127574 1.084037 4.810256 2.295942 0.000000 2.9848976 0.6477257 0.5322311 -10.03718 -9.99268 -9.97623 -1.02458 -0.99367 -0.93328 -0.88257 -0.80940 -0.72460 -0.65944 -0.63515 -0.55530 -0.54448 -0.50297 -0.45985 -0.44378 -0.40757 -0.38907 -0.38733 -0.37750 -0.36053 -0.29579 -0.27183 -0.26685 -0.25937 -0.23295 -0.22427 -0.08901 -0.05030 -0.04820 0.01965 0.03803 0.04103 0.05405 0.05543 0.06986 0.10859 0.13763 0.14447 0.16018 0.18346 0.22192 0.22822 0.24558 0.27401 0.28531 0.29402 0.29634 0.32324 0.33899 0.36542 0.38228 0.39582 0.42516 0.44281 0.44795 0.46964 0.48141 0.48524 0.51728 0.53169 0.56190 0.59742 0.60993 0.68507 0.73293 0.74153 0.77206 0.77294 0.78295 0.78865 0.81792 0.84097 0.88808 0.93637 0.95878 0.99582 1.12214 1.14944 1.30631 1.36306 1.61116 1.69088 7.82990 22.26585 22.36536 22.49522 22.64613 31.40128 31.43607 41.51234 41.54872 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 O|O|O|O|O|O|O|O|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 -18.76741 -18.76162 -14.08830 -14.07246 -10.06851 -10.03718 -9.99268 -9.97623 -1.02458 -0.99367 -0.93328 -0.88257 -0.80940 -0.72460 -0.65944 -0.63515 -0.55530 -0.54448 -0.50297 -0.45985 -0.44378 -0.40757 -0.38907 -0.38733 -0.37750 -0.36053 -0.29579 -0.27183 -0.26685 -0.25937 -0.23295 -0.22427 -0.08901 -0.05030 -0.04820 0.01965 0.03803 0.04103 0.05405 0.05543 0.06986 0.10859 0.13763 0.14447 0.16018 0.18346 0.22192 0.22822 0.24558 0.27401 0.28531 0.29402 0.29634 0.32324 0.33899 0.36542 0.38228 0.39582 0.42516 0.44281 0.44795 0.46964 0.48141 0.48524 0.51728 0.53169 0.56190 0.59742 0.60993 0.68507 0.73293 0.74153 0.77206 0.77294 0.78295 0.78865 0.81792 0.84097 0.88808 0.93637 0.95878 0.99582 1.12214 1.14944 1.30631 1.36306 1.61116 1.69088 7.82990 22.26585 22.36536 22.49522 22.64613 31.40128 31.43607 41.51234 41.54872 -0.00006 0.00010 -0.00002 -0.00008 -0.00014 -0.00038 -0.00031 0.00007 0.00809 0.01825 0.01700 -0.01842 0.42821 0.36677 0.10805 -0.01302 -0.17288 -0.04983 0.00587 -0.00002 -0.06722 -0.13557 -0.00007 0.05537 0.00956 -0.00001 0.00000 -0.00992 0.00001 -0.00333 0.00997 0.00000 -0.00004 0.00038 -0.20756 -0.06820 -0.00011 0.02904 -0.02034 -0.00019 -0.02921 0.01786 0.06499 0.01107 -0.01066 0.01891 -0.00005 -0.09318 0.02449 -0.03056 0.16027 0.06219 -0.00018 0.00004 -0.03591 0.01119 0.13902 -0.00008 -0.02260 0.00783 0.00002 -0.03380 -0.00325 -0.00001 -0.01136 -0.05579 -0.04069 0.00003 0.08140 -0.04844 -0.08946 0.00054 0.01576 -0.00001 0.10073 0.03320 -0.00697 0.01686 -0.00454 0.01067 -0.04137 -0.06289 0.02911 -0.00062 0.02664 0.01213 -0.03531 0.02071 -2.34096 0.04301 0.00214 0.01906 -0.04720 0.00492 0.00766 0.01009 -0.00843 0.00057 -0.00035 -0.00079 -0.00050 -0.00120 0.00209 0.00148 0.00043 0.00266 0.01811 0.00989 -0.00838 0.24254 0.29083 0.10202 -0.00177 -0.17402 -0.05478 0.03044 -0.00002 -0.05938 -0.13651 -0.00007 0.06361 -0.01990 0.00000 0.00001 -0.00102 -0.00003 -0.01043 0.03458 0.00003 -0.00003 0.00122 -0.60417 -0.09595 -0.00088 0.24790 -0.18411 -0.00175 -0.14399 -0.21783 0.45409 0.21950 -0.26496 0.19635 0.00000 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21316 0.80271 0.92330 1.37917 1.36740 0.14494 0.48953 0.52973 0.00885 0.02615 0.01840 1.13248 0.85918 0.97491 0.84730 1.21060 1.16826 1.01623 0.34448 0.28627 0.36111 1.13247 0.85923 0.97315 0.83821 1.04494 1.29968 1.05706 0.21028 0.43058 0.37820 1.15914 0.83109 0.83495 0.69814 0.98338 1.00017 1.16032 0.03865 0.21107 0.46301 1.15906 0.83121 0.83207 0.68156 0.99532 0.99486 1.17048 0.07582 0.14833 0.45073 1.17444 0.81413 0.79336 0.15993 0.84717 0.91623 0.76663 0.04047 0.09231 0.14566 1.17437 0.81447 0.79319 0.10006 0.88407 0.85376 0.80284 0.06161 0.20450 0.14787 1.17428 0.81417 0.73522 0.64292 0.82458 0.91623 0.88478 -0.07940 0.06263 0.29820 1.17432 0.81418 0.76398 0.39675 0.84240 0.99331 0.79255 -0.01448 0.13950 0.18881 0.48281 0.14501 0.48806 0.15312 0.51493 0.21678 0.8637 4.1552 -0.0002 4.2440 -73.7349 -53.2794 -60.7947 -2.5206 -0.0035 -0.0001 -11.1319 9.3236 1.8084 -2.5206 -0.0035 -0.0001 34.5038 -0.4031 -0.0092 51.3439 9.3735 -0.0072 28.6391 -10.6981 -0.0026 0.0005 -1488.9890 -427.4677 -65.7743 59.9492 -0.0211 51.8431 -0.0095 0.0248 -0.0085 -307.3580 -250.9740 -93.7323 0.0034 0.0069 24.4525 0 0 0 0 0 0 0 0 0 0 0 0 187.95899999999995 AuxInfo=1/0/N:9,8,6,7,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:12BrO1O1NNC3C3C3C3HHH/rB:;;;;s2s4;s3s4s5;s1s6;s5s8;s4;s5;s9;/rC:;;;;;;;;;;;; 0.000000 3.216637 0.000000 6.076229 4.688779 0.000000 4.211182 2.334903 2.355162 0.000000 4.200756 4.110010 2.346547 2.346266 0.000000 2.929305 1.258107 3.700591 1.429599 2.854673 0.000000 4.819012 3.667258 1.257317 1.405881 1.411611 2.557474 0.000000 1.930816 2.448831 4.145444 2.415816 2.409502 1.475852 2.888201 0.000000 2.889858 3.661665 3.623717 2.733304 1.392325 2.480266 2.473223 1.373775 0.000000 5.013216 2.517712 2.557241 1.025825 3.269711 2.089861 2.066318 3.344122 3.759124 0.000000 4.997566 5.131060 2.537134 3.264171 1.021883 3.876394 2.066913 3.334301 2.107793 4.102107 0.000000 3.042325 4.596991 4.464773 3.823244 2.118939 3.488693 3.424464 2.164168 1.092171 4.848814 2.406553 0.000000 2.8594969 0.6206200 0.5099429 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= 96 96 97 97 97 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 1770 NPrTT= 9094 LenC2= 1727 LenP2D= 6618. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 2.54D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 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= 96 96 96 97 97 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -426.840102583514 -426.489223778171 0.350878805342 -426.849048880101 -0.359825101929 -427.069863083928 -0.220814203828 -427.067618134037 0.002244949891 -427.066213469801 0.001404664236 -427.074084591206 -0.007871121405 -427.074215740520 -0.000131149314 -427.074220940667 -0.000005200147 -427.074221170277 -0.000000229611 -427.074221231766 -0.000000061489 -427.074221238555 -0.000000006789 -427.074221239147 -0.000000000592 -427.074221239190 -0.000000000043 -427.074221239199 -0.000000000009 -427.074221239 15 4.170242864005e+02 -1.805433547192e+03 5.558027516591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12265244. IVT= 47965 IEndB= 47965 NGot= 939524096 MDV= 928178251 LenX= 928178251 LenY= 928168401 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.39796791e-01 1.63478568e+00 -7.65708255e-05 1 2 3 4 5 6 7 8 9 10 11 12 35 8 8 7 7 6 6 6 6 1 1 1 -0.025679248 0.003566342 -0.000002421 -0.021612902 -0.042675803 0.000025727 0.040293398 -0.005701045 -0.000014339 0.004335860 0.005938765 0.000009322 0.003211264 0.008135504 -0.000016361 -0.012718293 0.034242891 -0.000078683 -0.007964311 -0.004259344 0.000048839 0.010906818 -0.028750336 0.000038699 0.000197232 0.031660134 -0.000008071 0.004157428 -0.006093873 -0.000002377 0.008747109 -0.001942439 0.000000646 -0.003874355 0.005879203 -0.000000980 0.042675803 0.015179710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -427.083409806387 -427.083513518632 -0.000103712245 -427.083472506132 0.000041012500 -427.083521047836 -0.000048541704 -427.083522990523 -0.000001942688 -427.083523120248 -0.000000129725 -427.083523159625 -0.000000039377 -427.083523160976 -0.000000001351 -427.083523161237 -0.000000000261 -427.083523161265 -0.000000000028 -427.083523161269 -0.000000000003 -427.083523161 11 4.164318352176e+02 -1.790740219454e+03 5.488295299430e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12265244. IVT= 47965 IEndB= 47965 NGot= 939524096 MDV= 928178251 LenX= 928178251 LenY= 928168401 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= 4753 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 O O O O O O O O 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 -18.772895 -18.768142 -14.094210 -14.074947 -10.072774 -10.044722 -10.006667 -9.989294 -1.010984 -0.979648 -0.923604 -0.872392 -0.799272 -0.724949 -0.654793 -0.633976 -0.553150 -0.538243 -0.497092 -0.451302 -0.446384 -0.404750 -0.387299 -0.382670 -0.379985 -0.355205 -0.292932 -0.273901 -0.265542 -0.261961 -0.236448 -0.229013 -0.103548 -0.069054 -0.058587 0.019032 0.031367 0.038210 0.049376 0.051037 0.067545 0.094027 0.117188 0.122956 0.159154 0.178477 0.218270 0.223430 0.231533 0.269824 0.280232 0.291675 0.296289 0.313415 0.322085 0.350180 0.373309 0.392582 0.411576 0.437548 0.448818 0.450428 0.472916 0.482899 0.493801 0.513264 0.548151 0.589413 0.600044 0.676438 0.733606 0.744601 0.762962 0.764313 0.777835 0.788503 0.812858 0.829636 0.877634 0.923562 0.968411 0.985987 1.107084 1.146977 1.294031 1.359597 1.611482 1.689449 7.485846 22.247375 22.348867 22.488858 22.615596 31.391666 31.429685 41.506448 41.539844 29.117660 29.117073 22.044614 22.043954 15.959508 15.957788 15.956155 15.956390 2.264563 2.565106 2.228808 2.191800 1.081527 1.377930 1.582981 1.886053 1.554528 1.549217 1.478510 1.262318 1.641191 1.800936 1.870546 1.514073 2.380927 1.387503 1.155034 0.845954 2.167928 2.300703 2.446875 1.527767 1.835272 1.462214 2.244622 1.119151 1.859856 0.790068 0.659470 0.432979 1.285804 1.693543 2.676155 1.625035 1.414263 1.452490 1.719236 1.146700 1.679430 2.070362 1.306541 1.835084 1.305804 2.545446 1.305938 2.075072 1.362539 1.476305 2.670556 2.501009 1.007645 2.105049 2.669908 2.076081 3.247135 2.131396 2.372976 2.227330 2.174204 2.672623 2.463880 2.555640 2.533722 2.672848 2.746336 2.752051 2.820031 2.657695 2.677546 2.900583 2.776373 2.885288 2.901275 2.629103 3.321834 3.843832 5.121329 5.199661 3.372353 57.398922 57.398555 57.394020 57.386757 80.074406 80.076207 105.846060 105.842721 4.164318352176D+02 PT217.400S 2017-04-14T00:44:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N N C C C C H H H 0.096651 -0.200805 -0.223798 -0.379912 -0.339442 0.249673 0.163271 -0.273611 -0.091320 0.372181 0.358821 0.268290 0.00000 -10.04472 -10.00667 -9.98929 -1.01098 -0.97965 -0.92360 -0.87239 -0.79927 -0.72495 -0.65479 -0.63398 -0.55315 -0.53824 -0.49709 -0.45130 -0.44638 -0.40475 -0.38730 -0.38267 -0.37998 -0.35520 -0.29293 -0.27390 -0.26554 -0.26196 -0.23645 -0.22901 -0.10355 -0.06905 -0.05859 0.01903 0.03137 0.03821 0.04938 0.05104 0.06755 0.09403 0.11719 0.12296 0.15915 0.17848 0.21827 0.22343 0.23153 0.26982 0.28023 0.29168 0.29629 0.31341 0.32209 0.35018 0.37331 0.39258 0.41158 0.43755 0.44882 0.45043 0.47292 0.48290 0.49380 0.51326 0.54815 0.58941 0.60004 0.67644 0.73361 0.74460 0.76296 0.76431 0.77784 0.78850 0.81286 0.82964 0.87763 0.92356 0.96841 0.98599 1.10708 1.14698 1.29403 1.35960 1.61148 1.68945 7.48585 22.24738 22.34887 22.48886 22.61560 31.39167 31.42969 41.50645 41.53984 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 O|O|O|O|O|O|O|O|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 -18.77289 -18.76814 -14.09421 -14.07495 -10.07277 -10.04472 -10.00667 -9.98929 -1.01098 -0.97965 -0.92360 -0.87239 -0.79927 -0.72495 -0.65479 -0.63398 -0.55315 -0.53824 -0.49709 -0.45130 -0.44638 -0.40475 -0.38730 -0.38267 -0.37998 -0.35520 -0.29293 -0.27390 -0.26554 -0.26196 -0.23645 -0.22901 -0.10355 -0.06905 -0.05859 0.01903 0.03137 0.03821 0.04938 0.05104 0.06755 0.09403 0.11719 0.12296 0.15915 0.17848 0.21827 0.22343 0.23153 0.26982 0.28023 0.29168 0.29629 0.31341 0.32209 0.35018 0.37331 0.39258 0.41158 0.43755 0.44882 0.45043 0.47292 0.48290 0.49380 0.51326 0.54815 0.58941 0.60004 0.67644 0.73361 0.74460 0.76296 0.76431 0.77784 0.78850 0.81286 0.82964 0.87763 0.92356 0.96841 0.98599 1.10708 1.14698 1.29403 1.35960 1.61148 1.68945 7.48585 22.24738 22.34887 22.48886 22.61560 31.39167 31.42969 41.50645 41.53984 -0.00006 0.00009 -0.00003 -0.00011 -0.00014 -0.00038 -0.00027 0.00013 0.00721 0.01629 0.01569 -0.01289 0.42003 0.39119 0.10031 -0.03448 -0.16054 0.03331 0.01375 -0.00001 -0.05031 -0.11474 0.07246 -0.00012 0.02582 0.00002 0.00000 -0.00857 0.00000 -0.00387 0.00732 0.00000 -0.00001 -0.19686 -0.00004 -0.04997 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21543 0.79224 0.90915 1.37513 1.36794 0.15746 0.50272 0.54059 0.00808 0.02539 0.01867 1.13255 0.85912 0.97868 0.86105 1.22221 1.12693 1.01805 0.36867 0.27806 0.36784 1.13254 0.85917 0.97668 0.85121 1.02375 1.29164 1.06120 0.21933 0.43417 0.38703 1.15921 0.83108 0.83372 0.72083 0.96878 0.99457 1.15005 0.05530 0.21727 0.46854 1.15913 0.83120 0.83104 0.70542 0.98255 0.98751 1.16030 0.08491 0.15918 0.45542 1.17453 0.81414 0.79368 0.19215 0.82376 0.91025 0.75986 0.04021 0.07475 0.15272 1.17446 0.81448 0.79443 0.12422 0.87372 0.83936 0.79163 0.05025 0.20252 0.15408 1.17437 0.81420 0.73681 0.64526 0.79556 0.90302 0.87810 -0.03182 0.03152 0.29696 1.17440 0.81422 0.76589 0.43557 0.82437 0.98418 0.77780 -0.02108 0.13761 0.19324 0.47972 0.14869 0.48503 0.15736 0.50871 0.21648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N N C C C C H H H 0.087210 -0.213148 -0.236712 -0.399337 -0.356634 0.263962 0.180842 -0.243983 -0.086206 0.371588 0.357611 0.274808 0.00000 3.20627469e-01 1.72174077e+00 -2.66229693e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8150 4.3762 -0.0007 4.4515 -73.9400 -53.6995 -61.3011 -2.4657 0.0008 0.0014 -10.9598 9.2807 1.6791 -2.4657 0.0008 0.0014 36.2339 1.6149 -0.0010 52.2217 10.3107 -0.0008 29.6653 -10.8038 -0.0017 -0.0023 -1550.8998 -446.1632 -66.7947 62.8189 -0.0040 51.9477 -0.0003 0.0106 -0.0037 -320.1019 -262.5406 -97.0990 0.0024 0.0050 25.3283 0 -427.0835232 6.363E-9 6.303E-4 -8.1483577,6.8999766,1.2483811,-1.8332167,0.0006122,0.001067 C01 [X(C4H3Br1N2O2)] 0.3206275 1.7217408 -0.0002662 @ 0.000221145 0.000100277 0.000000250 0.000645862 0.000942832 -0.000070687 -0.000570020 0.000373827 0.000026044 0.001899233 0.000326200 -0.000024666 -0.000875500 0.000956773 0.000013392 -0.001172048 -0.000857697 0.000177526 -0.000010749 -0.001542207 -0.000068788 -0.000801518 0.000109985 -0.000062717 0.001233520 -0.000439397 0.000004305 -0.000341829 0.000126039 0.000000469 -0.000134716 -0.000115659 -0.000000409 -0.000093380 0.000019028 0.000005282 187.95899999999995 AuxInfo=1/0/N:9,8,6,7,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:12BrO1O1NNC3C3C3C3HHH/rB:;;;;s2s4;s3s4s5;s1s6;s5s8;s4;s5;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000005802 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.95899999999995 0 1 AuxInfo=1/0/N:9,8,6,7,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:12BrO1O1NNC3C3C3C3HHH/rB:;;;;s2s4;s3s4s5;s1s6;s5s8;s4;s5;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5265.inp" -scrdir="/scratch/" chk=000005802-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 000005802 1 2 3 4 5 6 7 8 9 10 11 12 79 16 16 14 14 12 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 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 (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| 0.001894 0.000639 0.005301 0.001806 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.109549e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 398.3953167366 97 223 97 32 32 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 187.95899999999995 AuxInfo=1/0/N:9,8,6,7,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:12BrO1O1NNC3C3C3C3HHH/rB:;;;;s2s4;s3s4s5;s1s6;s5s8;s4;s5;s9;/rC:;;;;;;;;;;;; 0.000000 3.216637 0.000000 6.076229 4.688779 0.000000 4.211182 2.334903 2.355162 0.000000 4.200756 4.110010 2.346547 2.346266 0.000000 2.929306 1.258108 3.700591 1.429599 2.854673 0.000000 4.819013 3.667258 1.257317 1.405881 1.411612 2.557474 0.000000 1.930817 2.448830 4.145443 2.415816 2.409501 1.475852 2.888201 0.000000 2.889858 3.661666 3.623717 2.733304 1.392324 2.480266 2.473224 1.373776 0.000000 5.013216 2.517712 2.557242 1.025825 3.269711 2.089861 2.066318 3.344122 3.759125 0.000000 4.997566 5.131060 2.537134 3.264171 1.021883 3.876394 2.066914 3.334301 2.107793 4.102107 0.000000 3.042326 4.596991 4.464773 3.823244 2.118939 3.488692 3.424465 2.164169 1.092170 4.848814 2.406553 0.000000 C4H3BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 187.95899999999995 AuxInfo=1/0/N:9,8,6,7,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.1,9.1/rA:12BrO1O1NNC3C3C3C3HHH/rB:;;;;s2s4;s3s4s5;s1s6;s5s8;s4;s5;s9;/rC:;;;;;;;;;;;; 2.8594967 0.6206199 0.5099428 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= 1770 NPrTT= 9094 LenC2= 1727 LenP2D= 6618. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 2.54D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 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= 96 96 96 97 97 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -426.850280115251 -426.094567964168 0.755712151084 -426.568132842674 -0.473564878507 -427.058380173479 -0.490247330805 -427.065218682299 -0.006838508820 -427.081762564319 -0.016543882020 -427.083290736271 -0.001528171952 -427.083478646928 -0.000187910657 -427.083491964405 -0.000013317477 -427.083494650088 -0.000002685683 -427.083494759524 -0.000000109435 -427.083494771001 -0.000000011477 -427.083494772326 -0.000000001325 -427.083494772427 -0.000000000102 -427.083494772438 -0.000000000011 -427.083494772436 0.000000000003 -427.083494772 16 4.164317487805e+02 -1.790740005058e+03 5.488294447686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12265594. IVT= 48315 IEndB= 48315 NGot= 2818572288 MDV= 2807226093 LenX= 2807226093 LenY= 2807216243 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572067 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12243975. 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 2.76D+02 9.39D+00. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 9.30D+01 2.08D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 7.40D-01 2.31D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.35D-03 6.42D-03. 34 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 7.86D-07 1.31D-04. 10 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.84D-11 9.40D-07. 2 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.61D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 191 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.625 -10.248 77.278 0.005 -0.002 29.102 245.082 -53.284 175.484 0.013 -0.016 40.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT184.500S 2017-04-14T00:45:38.000+02:00 -18.77289 -18.76815 -14.09421 -14.07495 -10.07278 -10.04473 -10.00666 -9.98930 -1.01098 -0.97965 -0.92360 -0.87239 -0.79928 -0.72495 -0.65479 -0.63398 -0.55315 -0.53824 -0.49709 -0.45130 -0.44638 -0.40475 -0.38730 -0.38267 -0.37999 -0.35520 -0.29294 -0.27390 -0.26554 -0.26196 -0.23645 -0.22902 -0.10355 -0.06906 -0.05859 0.01904 0.03139 0.03822 0.04941 0.05109 0.06755 0.09404 0.11719 0.12295 0.15914 0.17847 0.21827 0.22352 0.23161 0.26982 0.28021 0.29167 0.29631 0.31342 0.32203 0.35017 0.37327 0.39259 0.41157 0.43751 0.44881 0.45034 0.47288 0.48290 0.49378 0.51324 0.54814 0.58941 0.60001 0.67646 0.73363 0.74464 0.76296 0.76432 0.77780 0.78849 0.81290 0.82963 0.87763 0.92356 0.96842 0.98602 1.10708 1.14697 1.29410 1.35962 1.61143 1.68947 7.48584 22.24738 22.34887 22.48886 22.61560 31.39167 31.42968 41.50645 41.53983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N N C C C C H H H 0.087266 -0.213152 -0.236664 -0.399417 -0.356704 0.264028 0.180819 -0.244100 -0.086080 0.371604 0.357620 0.274781 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O N N C C C C 0.087266 -0.213152 -0.236664 -0.027814 0.000917 0.264028 0.180819 -0.244100 0.188700 0.00000 4.07829367e-02 -1.75092256e+00 2.65933820e-04 1.22624908e+02 -1.02475730e+01 7.72783851e+01 4.58477770e-03 -1.75559675e-03 2.91024941e+01 -2.9232 -2.0162 0.0006 0.0006 0.0008 13.4246 88.3052 162.9203 177.3406 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 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 88.3027 162.9157 177.3405 269.3422 277.4542 368.9331 397.0670 510.8247 565.3856 597.1448 627.3891 690.8556 724.6633 744.1041 779.3265 891.5415 939.8222 1016.2842 1145.1690 1170.4098 1312.5732 1354.7906 1371.6637 1430.8811 1607.8322 1643.0006 1683.5274 3187.4796 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