Gaussian 09 GINC-KIMIK2021 CBGUSER 000035153 EM64L-G09RevD.01 8-May-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 193.98829999999992 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,1,4,2,3/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:18BrN2N2N2C3C3C3CCCHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10518.inp" -scrdir="/scratch/" chk=000035153.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 000035153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 8 5 6 5 7 6 7 8 9 10 11 12 13 14 15 16 17 18 1.9455 1.3428 1.3428 1.3427 1.3427 1.343 1.3428 1.4909 1.4908 1.4907 1.0935 1.0934 1.0946 1.0944 1.0939 1.0945 1.094 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 2 2 3 2 2 4 3 3 4 1 1 1 5 5 11 6 6 6 13 13 14 7 7 7 16 16 17 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 3 8 8 4 9 9 4 10 10 5 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 113.3688 113.3766 113.3701 126.6327 116.6819 116.6854 126.626 116.6915 116.6824 126.6258 116.6918 116.6825 109.5663 107.0581 107.0628 111.8106 111.8092 109.3119 110.786 110.8354 109.7337 108.0274 108.7007 108.6941 110.7337 109.7316 110.8876 108.7123 108.0351 108.677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 7 7 5 5 7 7 6 6 2 2 2 3 3 3 2 2 2 4 4 4 3 3 3 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 6 6 5 5 7 7 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 8 4 9 2 8 4 10 2 9 3 10 1 11 12 1 11 12 13 14 15 13 14 15 16 17 18 16 17 18 0.015 -179.9892 -0.0049 179.9873 -0.0189 179.9853 0.0137 -179.9752 0.0006 -179.9916 -0.0055 179.9835 -89.9997 151.4744 28.5313 89.9966 -28.5293 -151.4725 30.6152 150.5251 -89.4182 -149.3917 -29.4818 90.5748 -32.5114 87.502 -152.4308 147.4985 -92.488 27.5791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 2850 NPrTT= 14247 LenC2= 2781 LenP2D= 10035. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 2.73D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.00887 0.00888 0.01567 0.01636 0.02365 0.02449 0.02459 0.03591 0.04622 0.07333 0.07462 0.07591 0.07593 0.07677 0.14156 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16229 0.16403 0.22555 0.24998 0.24999 0.25000 0.25002 0.25048 0.28193 0.33233 0.33367 0.34172 0.34289 0.34295 0.34304 0.34342 0.34359 0.34420 0.34694 0.35835 0.51761 0.51881 0.56505 0.56568 0.56593 0.58222 RFO step: Lambda=-3.11085161D-06. 1 2 3 0.00123488 0.00000239 0.00000000 0.00000383 0.00000359 0.00000359 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.84787 2.58727 2.59578 2.58673 2.59624 2.59445 2.59391 2.83369 2.83863 2.83864 2.07349 2.07349 2.08032 2.08001 2.09232 2.08072 2.09228 2.07965 2.01249 2.01256 2.02824 2.18529 2.04883 2.04905 2.16377 2.05883 2.06053 2.16373 2.05812 2.06129 1.90977 1.82934 1.82932 1.95077 1.95074 1.98440 1.92715 1.92632 1.91563 1.93774 1.87746 1.87819 1.92711 1.91573 1.92625 1.87530 1.93759 1.88052 -0.01792 3.13032 -0.00175 3.12909 0.01801 -3.13023 0.00157 -3.12952 0.01883 -3.11200 -0.01873 3.11233 -1.57355 2.69131 0.44472 1.57416 -0.44416 -2.69075 0.51350 2.66256 -1.55337 -2.63819 -0.48913 1.57813 -0.54727 1.51698 -2.69607 2.60420 -1.61474 0.45540 0.00017 0.00002 -0.00017 0.00001 -0.00017 -0.00007 -0.00008 0.00010 0.00013 0.00013 0.00006 0.00006 0.00004 0.00005 -0.00001 0.00003 -0.00001 0.00005 0.00024 0.00024 0.00023 -0.00029 0.00015 0.00015 -0.00021 0.00010 0.00011 -0.00021 0.00009 0.00012 -0.00012 0.00014 0.00014 0.00002 0.00002 -0.00017 0.00001 0.00001 0.00006 -0.00014 0.00003 0.00003 0.00001 0.00006 0.00001 0.00004 -0.00014 0.00002 0.00010 -0.00014 0.00001 -0.00014 -0.00010 0.00014 -0.00001 0.00014 -0.00010 0.00004 0.00010 -0.00004 0.00011 0.00001 0.00021 -0.00011 -0.00021 -0.00001 0.00016 0.00000 0.00007 0.00002 -0.00014 -0.00007 -0.00016 -0.00007 0.00000 -0.00002 0.00007 0.00014 -0.00341 -0.00012 -0.00013 -0.00009 -0.00016 0.00001 0.00004 0.00045 -0.00009 -0.00009 0.00039 0.00039 0.00015 0.00015 -0.00011 0.00013 -0.00011 0.00016 0.00012 0.00013 -0.00009 -0.00012 0.00006 0.00005 0.00002 0.00000 -0.00006 0.00001 0.00001 -0.00006 0.00122 0.00188 0.00189 -0.00113 -0.00113 -0.00218 -0.00041 -0.00035 0.00041 -0.00061 0.00053 0.00049 -0.00040 0.00040 -0.00034 0.00058 -0.00060 0.00043 0.00304 -0.00250 0.00022 -0.00290 -0.00306 0.00248 -0.00018 0.00292 -0.00304 0.00009 0.00301 -0.00008 0.00251 0.00012 0.00491 -0.00258 -0.00497 -0.00018 0.00183 0.00054 0.00118 -0.00110 -0.00239 -0.00175 -0.00169 -0.00098 -0.00041 0.00122 0.00193 0.00249 0.00261 0.00006 -0.00024 0.00003 -0.00021 -0.00019 -0.00022 0.00006 0.00034 0.00034 -0.00010 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00073 0.00074 0.00072 -0.00087 0.00043 0.00044 -0.00066 0.00030 0.00035 -0.00066 0.00025 0.00040 -0.00106 -0.00014 -0.00014 0.00076 0.00076 -0.00038 0.00030 0.00028 0.00005 -0.00100 0.00018 0.00019 0.00030 0.00005 0.00029 0.00019 -0.00100 0.00018 0.00006 -0.00067 0.00003 -0.00094 -0.00006 0.00068 -0.00004 0.00090 -0.00009 0.00088 0.00009 -0.00085 0.00039 0.00076 0.00001 -0.00029 0.00009 -0.00066 0.00157 0.00070 0.00114 0.00065 -0.00022 0.00022 -0.00188 -0.00144 -0.00102 -0.00099 -0.00055 -0.00013 -0.00079 -0.00006 -0.00037 -0.00006 -0.00037 -0.00018 -0.00019 0.00052 0.00025 0.00025 0.00029 0.00029 0.00013 0.00016 -0.00011 0.00013 -0.00011 0.00017 0.00086 0.00086 0.00063 -0.00098 0.00050 0.00050 -0.00064 0.00030 0.00030 -0.00064 0.00026 0.00034 0.00016 0.00174 0.00174 -0.00036 -0.00036 -0.00254 -0.00011 -0.00006 0.00046 -0.00161 0.00070 0.00068 -0.00011 0.00045 -0.00005 0.00076 -0.00160 0.00061 0.00310 -0.00317 0.00024 -0.00384 -0.00311 0.00316 -0.00022 0.00381 -0.00312 0.00097 0.00311 -0.00093 0.00290 0.00088 0.00493 -0.00287 -0.00489 -0.00084 0.00340 0.00124 0.00232 -0.00045 -0.00261 -0.00153 -0.00357 -0.00242 -0.00143 0.00023 0.00137 0.00237 3.84708 2.58721 2.59542 2.58667 2.59587 2.59427 2.59373 2.83421 2.83887 2.83889 2.07378 2.07378 2.08046 2.08017 2.09221 2.08085 2.09217 2.07982 2.01335 2.01343 2.02887 2.18430 2.04932 2.04956 2.16313 2.05913 2.06083 2.16309 2.05838 2.06163 1.90993 1.83109 1.83106 1.95041 1.95038 1.98186 1.92704 1.92626 1.91609 1.93613 1.87816 1.87887 1.92701 1.91618 1.92619 1.87606 1.93599 1.88113 -0.01483 3.12715 -0.00151 3.12525 0.01490 -3.12708 0.00135 -3.12571 0.01571 -3.11103 -0.01563 3.11141 -1.57065 2.69218 0.44965 1.57130 -0.44905 -2.69159 0.51690 2.66380 -1.55105 -2.63864 -0.49174 1.57660 -0.55084 1.51456 -2.69750 2.60442 -1.61336 0.45777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000117 0.004192 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.716746e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 8 5 6 5 7 6 7 8 9 10 11 12 13 14 15 16 17 18 2.0362 1.3691 1.3736 1.3688 1.3739 1.3729 1.3726 1.4995 1.5021 1.5021 1.0972 1.0972 1.1009 1.1007 1.1072 1.1011 1.1072 1.1005 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 2 2 3 2 2 4 3 3 4 1 1 1 5 5 11 6 6 6 13 13 14 7 7 7 16 16 17 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 3 8 8 4 9 9 4 10 10 5 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 115.3072 115.3114 116.2096 125.2078 117.3891 117.4021 123.9749 117.9624 118.0599 123.9726 117.9215 118.1033 109.4216 104.8137 104.8122 111.7711 111.7691 113.698 110.4177 110.3703 109.7575 111.0243 107.5705 107.6125 110.4154 109.7633 110.3659 107.447 111.0158 107.7461 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 5 5 7 7 5 5 7 7 6 6 2 2 2 3 3 3 2 2 2 4 4 4 3 3 3 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 5 5 6 6 5 5 7 7 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 8 4 9 2 8 4 10 2 9 3 10 1 11 12 1 11 12 13 14 15 13 14 15 16 17 18 16 17 -1.0269 179.3543 -0.1004 179.2839 1.0319 -179.3492 0.0897 -179.3084 1.0792 -178.3046 -1.0734 178.3236 -90.1579 154.2005 25.4808 90.1929 -25.4487 -154.1685 29.4214 152.5534 -89.0013 -151.1572 -28.0252 90.4202 -31.3565 86.9165 -154.4732 149.2094 -92.5176 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:9,10,8,6,7,5,1,4,2,3/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:18BrN2N2N2C3C3C3CCCHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.512381 0.000000 3.512347 2.399500 0.000000 5.160166 2.399633 2.399446 0.000000 2.819612 1.342789 1.342719 2.681056 0.000000 4.616800 1.342762 2.681062 1.342974 2.244202 0.000000 4.616829 2.681180 1.342735 1.342795 2.244220 2.244400 0.000000 1.945480 2.413207 2.413194 4.171907 1.490850 3.613025 3.613045 0.000000 5.703326 2.413254 4.171849 2.413313 3.613049 1.490787 3.613141 4.826435 0.000000 5.703321 4.171908 2.413183 2.413113 3.612976 3.613125 1.490728 4.826351 4.826400 0.000000 2.495739 3.295606 2.565243 4.689339 2.151688 4.363712 3.877915 1.093495 5.673715 4.855911 0.000000 2.495714 2.565148 3.295436 4.689277 2.151565 3.877833 4.363595 1.093357 4.856004 5.673470 1.783800 0.000000 5.483854 2.556482 4.673790 3.280654 3.865844 2.139808 4.347228 4.846701 1.094596 5.656095 5.815198 4.736538 0.000000 6.379000 3.284544 4.674367 2.552459 4.350157 2.140279 3.863646 5.660756 1.094409 4.842372 6.482323 5.813421 1.771250 0.000000 6.384725 2.922708 4.656430 2.931265 4.094374 2.126123 4.100164 5.246660 1.093925 5.256147 6.012307 5.135969 1.778384 1.778158 0.000000 5.482851 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-0.11638 0.04161 -0.09541 0.05734 -0.01084 -0.04182 0.00615 0.00236 0.03728 -0.00288 0.06973 -0.03456 -0.08029 0.12223 0.04460 -0.04761 -0.16135 0.40715 -0.41956 -0.52694 0.00152 0.84257 -0.10211 -0.48441 -0.70166 -1.44610 -0.48409 -0.07365 -0.56439 -0.62326 0.24247 0.43824 0.59748 0.00908 -0.50561 -0.25040 -0.14698 -0.48828 -0.12435 -0.43165 -0.05156 0.21093 0.32484 0.46741 -0.22060 -0.09910 -0.07469 -0.00244 -0.65635 -0.18267 -0.25378 -0.08814 0.41517 -0.51561 -0.54866 0.07537 -0.46241 0.09934 -0.10722 -0.08671 -0.08178 -0.24669 -0.34483 -0.78939 0.34923 -0.10869 -0.85111 1.30243 0.27726 -0.05489 -0.14742 1.65993 0.16463 -1.03779 0.94255 0.01697 0.35845 -0.77772 0.08572 0.23298 -0.32173 0.06981 -0.05250 0.02839 -0.00822 0.00373 0.08608 -0.09358 -0.00372 -0.00338 -0.02351 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21338 0.77295 1.23992 1.37827 1.04043 0.44375 0.54253 0.25513 0.03056 0.02762 0.02315 1.15977 0.83020 0.89819 0.72419 0.98936 1.09964 0.85734 -0.02202 0.17807 0.25940 1.15977 0.83020 0.89804 0.72437 0.98946 1.09969 0.85749 -0.02292 0.17803 0.25918 1.15979 0.83018 0.90051 0.72098 1.13800 0.94211 0.86323 0.28719 -0.12751 0.27542 1.17441 0.81406 0.78703 0.29171 0.92604 0.88394 0.75146 -0.09394 0.16623 0.21242 1.17444 0.81404 0.79072 0.30397 0.88816 0.93746 0.72432 0.12916 0.02429 0.18938 1.17444 0.81404 0.79075 0.30354 0.88822 0.93752 0.72442 0.12846 0.02489 0.18928 1.17430 0.81406 0.71873 0.91193 0.85102 1.00107 0.80719 0.09785 0.31489 0.13812 1.17414 0.81427 0.72878 0.69391 0.93687 0.89092 0.93529 0.19909 0.16441 0.21419 1.17414 0.81427 0.72877 0.69398 0.93667 0.89115 0.93525 0.19911 0.16420 0.21436 0.50886 0.18534 0.50892 0.18521 0.50882 0.24085 0.50903 0.24270 0.50812 0.24487 0.50875 0.24121 0.50809 0.24496 0.50908 0.24236 -1.6663 0.0021 -1.3680 2.1559 -72.6582 -66.5598 -65.6967 0.0044 -3.3041 -0.0014 -4.3533 1.7451 2.6082 0.0044 -3.3041 -0.0014 -95.0684 0.0039 -25.9736 -49.1869 -0.0368 -19.3277 -25.4202 0.0422 -6.4169 0.0120 -1917.0324 -782.5599 -201.0617 0.0805 -92.3594 -0.1139 0.0071 -67.5598 -0.0807 -419.8534 -306.2755 -162.5022 0.0513 -27.3948 0.1058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:9,10,8,6,7,5,1,4,2,3/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:18BrN2N2N2C3C3C3CCCHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.613094 0.000000 3.613468 2.430891 0.000000 5.256317 2.424782 2.424716 0.000000 2.902633 1.369124 1.368838 2.727927 0.000000 4.740287 1.373630 2.748357 1.372925 2.317159 0.000000 4.740711 2.748428 1.373871 1.372639 2.317175 2.331027 0.000000 2.036207 2.451935 2.451864 4.227395 1.499523 3.690984 3.691147 0.000000 5.841175 2.465416 4.250330 2.466080 3.697188 1.502137 3.708169 4.917246 0.000000 5.841080 4.250415 2.465098 2.466403 3.696805 3.708599 1.502145 4.916852 4.931597 0.000000 2.548048 3.343588 2.590854 4.747823 2.161717 4.452990 3.943020 1.097242 5.776574 4.929837 0.000000 2.548028 2.590838 3.343339 4.747696 2.161694 3.942712 4.452958 1.097245 4.930252 5.776112 1.837295 0.000000 5.616610 2.599634 4.753853 3.336622 3.940689 2.149905 4.451071 4.926334 1.100859 5.774930 5.904378 4.784144 0.000000 6.522073 3.340121 4.751308 2.594587 4.437780 2.149183 3.945550 5.756975 1.100695 4.937555 6.583673 5.891793 1.814623 0.000000 6.535492 2.977701 4.729455 2.988956 4.177488 2.146339 4.189611 5.339132 1.107210 5.349737 6.123176 5.223640 1.781493 1.781839 0.000000 5.615048 4.753829 2.607240 3.330576 3.945063 4.446917 2.150043 4.934087 5.767811 1.101072 4.797700 5.912685 6.508448 5.811131 6.272465 0.000000 6.517651 4.729846 2.961915 3.004786 4.166810 4.200861 2.146404 5.321432 5.367450 1.107189 5.199665 6.108338 6.289152 5.433162 5.574095 1.780239 0.000000 6.538149 4.751200 3.345380 2.587736 4.441381 3.941315 2.148991 5.763170 4.929471 1.100504 5.897685 6.586675 5.818991 4.689929 5.395970 1.814549 1.783186 0.000000 1.5733567 0.4868552 0.4023051 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= 116 116 116 116 116 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2850 NPrTT= 14247 LenC2= 2781 LenP2D= 9979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 2.97D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -410.339538659236 -410.386851746594 -0.047313087358 -410.519295373897 -0.132443627303 -410.527394825364 -0.008099451467 -410.532521699128 -0.005126873764 -410.532692404260 -0.000170705132 -410.532710596015 -0.000018191755 -410.532714932297 -0.000004336282 -410.532715074516 -0.000000142219 -410.532715087003 -0.000000012487 -410.532715088999 -0.000000001996 -410.532715089071 -0.000000000072 -410.532715089083 -0.000000000012 -410.532715089077 0.000000000006 -410.532715089 14 4.005696413122e+02 -1.923018234745e+03 6.255186205652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24854678. IVT= 61057 IEndB= 61057 NGot= 939524096 MDV= 915633884 LenX= 915633884 LenY= 915619754 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.55582081e-01 8.29969374e-04 -5.38215365e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014613971 -0.000004833 0.021455734 0.009590252 -0.008512123 -0.002479455 0.009699254 0.008521410 -0.002506533 -0.009415099 -0.000128276 0.001548831 0.034641618 0.000099935 -0.011110706 -0.022262987 -0.040091599 0.007326439 -0.022580354 0.039931287 0.007361100 -0.001264044 0.000078304 -0.022303272 -0.001245387 -0.005437463 0.007635476 -0.001778869 0.005212342 0.007651740 -0.000782092 0.005022533 0.000436239 -0.000753801 -0.005098944 0.000391460 0.004356989 -0.003702097 -0.001816925 -0.005521888 0.002312085 0.000281223 -0.003439614 -0.003798294 -0.006144395 0.004435185 0.003948000 -0.001664882 -0.003009508 0.004023932 -0.006162099 -0.005283626 -0.002376200 0.000100025 0.040091599 0.011978432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -410.543479283069 -410.543547609860 -0.000068326790 -410.543546164294 0.000001445565 -410.543548158601 -0.000001994306 -410.543548201929 -0.000000043329 -410.543548220337 -0.000000018407 -410.543548220802 -0.000000000466 -410.543548220869 -0.000000000066 -410.543548220863 0.000000000006 -410.543548221 9 3.998647691578e+02 -1.903862111562e+03 6.164352046818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24853434. IVT= 61057 IEndB= 61057 NGot= 939524096 MDV= 915633884 LenX= 915633884 LenY= 915619754 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= 6903 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.028430 -14.028416 -14.025883 -10.007218 -10.004034 -10.004030 -9.963967 -9.906210 -9.906204 -0.961320 -0.848675 -0.848391 -0.756979 -0.700345 -0.689614 -0.662091 -0.574653 -0.570728 -0.524305 -0.449741 -0.436113 -0.408052 -0.398396 -0.392308 -0.382814 -0.371531 -0.358898 -0.354847 -0.344122 -0.320830 -0.293427 -0.290136 -0.249276 -0.245315 -0.227243 -0.224779 -0.115531 -0.094590 -0.043554 0.032801 0.048130 0.049890 0.061815 0.092467 0.101138 0.122850 0.125969 0.133016 0.136321 0.153138 0.157612 0.164096 0.167200 0.175723 0.192170 0.210496 0.216486 0.236595 0.237697 0.254356 0.254385 0.267403 0.283577 0.289402 0.306610 0.314193 0.338566 0.350321 0.352118 0.363027 0.393603 0.404265 0.408213 0.417236 0.433710 0.455511 0.480554 0.497770 0.522708 0.535427 0.539042 0.547230 0.581382 0.585020 0.648262 0.660065 0.698987 0.743697 0.803882 0.810208 0.829145 0.836542 0.900745 0.926244 0.936266 0.977053 1.067461 1.068828 1.092179 1.101834 1.145806 1.155373 1.236775 1.270333 1.301946 1.410257 1.410816 6.335906 22.399686 22.418168 22.421777 22.586899 22.614627 22.619075 31.455715 31.511124 31.511683 22.044709 22.044933 22.044888 15.955606 15.956280 15.956533 15.956388 15.954550 15.954837 1.787260 2.030130 2.064535 0.889047 1.606095 1.475695 1.287234 1.684892 1.642452 1.591598 1.244609 1.097224 1.087254 1.251974 0.986896 1.022673 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-0.03059 0.02807 -0.01889 -0.02068 0.01069 -0.05041 -0.10582 -0.12341 -0.10132 0.04526 0.02027 0.06698 -0.01394 -0.04925 -0.03701 0.08311 -0.05638 0.05822 0.12099 -0.38948 -0.07762 0.28242 0.53882 0.39004 -0.55094 0.63231 -0.51699 -0.13465 -0.46499 -0.58659 -0.00774 -0.18999 0.11420 -0.03429 0.01108 -0.00358 -0.00040 0.00000 -0.00450 0.00558 0.00023 0.00230 0.00400 -0.00014 -0.00024 0.00030 0.00012 0.00043 -0.00058 0.00043 0.00263 0.00149 -0.00765 -0.00250 0.00248 -0.00192 0.01034 0.00524 -0.00740 -0.01238 -0.01220 0.01150 -0.01967 0.03012 -0.03294 -0.03062 -0.04070 -0.00876 -0.06727 -0.12154 -0.09075 -0.02938 0.05003 -0.01150 -0.04338 0.00416 0.00214 0.03436 -0.00909 0.06113 -0.03440 -0.08581 0.10280 -0.07430 0.04626 -0.16029 0.43247 -0.36985 0.54502 -0.47189 0.64623 0.18583 -0.57838 -0.67891 -1.16462 -0.52521 0.70949 0.35198 -0.86171 0.16966 -0.66610 -0.22811 -0.29739 0.57289 0.09896 -0.14566 0.47803 -0.04613 -0.40389 -0.12821 0.21851 0.04686 0.50536 -0.09148 -0.03487 0.00648 -0.57951 -0.00198 0.05700 0.16260 -0.20414 0.39202 0.06664 -0.48013 -0.56718 -0.42002 0.08625 -0.13040 0.06160 -0.04395 -0.25251 -0.56788 -0.72698 -0.14179 -0.19703 -0.79053 1.19675 0.32001 -0.47328 -1.02523 -0.65954 1.03492 -1.18675 0.85135 -0.13890 0.32225 0.67823 0.02475 0.20974 -0.25876 0.04896 -0.05218 0.02360 -0.00323 0.00130 0.08246 -0.09116 -0.00556 -0.00202 -0.02400 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21552 0.77097 1.22873 1.37383 1.03897 0.45503 0.55394 0.28356 0.03050 0.02955 0.02297 1.15982 0.83021 0.89627 0.74967 0.97687 1.09148 0.84694 0.00354 0.19409 0.26789 1.15982 0.83021 0.89615 0.74992 0.97679 1.09166 0.84705 0.00268 0.19422 0.26767 1.15982 0.83021 0.89672 0.74490 1.13361 0.92447 0.85719 0.30989 -0.10915 0.28668 1.17449 0.81411 0.78750 0.30704 0.91326 0.86411 0.74890 -0.08956 0.15269 0.21079 1.17454 0.81409 0.79172 0.32770 0.86677 0.92046 0.71715 0.11551 0.01403 0.19475 1.17454 0.81409 0.79174 0.32741 0.86671 0.92055 0.71719 0.11500 0.01455 0.19469 1.17441 0.81407 0.72410 0.90148 0.83753 0.99960 0.77422 0.10096 0.29477 0.15922 1.17417 0.81430 0.72729 0.71094 0.93259 0.88242 0.93168 0.19765 0.16061 0.21211 1.17417 0.81430 0.72728 0.71099 0.93254 0.88250 0.93166 0.19782 0.16033 0.21221 0.50591 0.19174 0.50591 0.19171 0.50534 0.24330 0.50549 0.24524 0.50242 0.25293 0.50518 0.24367 0.50242 0.25294 0.50565 0.24488 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N N N C C C C C C H H H H H H H H -0.003560 -0.016773 -0.016171 -0.034346 0.116680 0.063267 0.063525 -0.780346 -0.743755 -0.743797 0.302347 0.302376 0.251362 0.249273 0.244653 0.251156 0.244635 0.249475 0.00000 -7.82018293e-01 1.43276053e-03 -5.90502312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9877 0.0036 -1.5009 2.4907 -72.7891 -65.4555 -66.4011 0.0104 -3.5536 -0.0009 -4.5739 2.7597 1.8141 0.0104 -3.5536 -0.0009 -104.8139 0.0647 -27.8790 -53.2163 -0.0615 -21.3244 -26.6390 0.0462 -7.2544 0.0216 -2013.7914 -801.2051 -212.2167 0.1157 -98.8275 -0.2027 0.0621 -71.6896 -0.0797 -434.6811 -321.9100 -170.8343 0.0341 -29.1906 0.0921 0 -410.5435482 9.302E-9 2.502E-4 -3.400574,2.0517994,1.3487746,0.0077058,-2.6420422,-0.000637 C01 [X(C6H8Br1N3)] -0.7820183 0.0014328 -0.5905023 @ 0.000033898 -0.000000065 0.000184185 -0.000372345 0.000322642 0.000223445 -0.000361462 -0.000329539 0.000217367 0.000356692 0.000006810 -0.000415140 0.000187237 0.000013392 -0.000900104 0.000129773 -0.000167427 0.000521557 0.000102311 0.000148898 0.000520864 0.000125790 -0.000001497 0.000499456 -0.000105700 -0.000026121 -0.000500579 -0.000078407 0.000042443 -0.000500227 -0.000001863 -0.000053044 -0.000228448 -0.000001267 0.000054177 -0.000229310 -0.000039454 -0.000011900 0.000162395 0.000041686 -0.000062355 0.000131978 0.000000461 -0.000009876 0.000007488 -0.000045206 0.000005349 0.000167342 -0.000003482 0.000006905 0.000008573 0.000031335 0.000061206 0.000129158 193.98829999999992 AuxInfo=1/0/N:9,10,8,6,7,5,1,4,2,3/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:18BrN2N2N2C3C3C3CCCHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035153 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.98829999999992 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,1,4,2,3/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:18BrN2N2N2C3C3C3CCCHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10930.inp" -scrdir="/scratch/" chk=000035153-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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| 0.000829 0.000257 0.135818 0.040594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.135406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.0185929500 117 267 117 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:9,10,8,6,7,5,1,4,2,3/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:18BrN2N2N2C3C3C3CCCHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.613094 0.000000 3.613468 2.430891 0.000000 5.256316 2.424781 2.424716 0.000000 2.902632 1.369125 1.368839 2.727928 0.000000 4.740286 1.373630 2.748358 1.372925 2.317160 0.000000 4.740710 2.748427 1.373871 1.372638 2.317175 2.331027 0.000000 2.036206 2.451935 2.451865 4.227394 1.499522 3.690984 3.691147 0.000000 5.841174 2.465416 4.250330 2.466079 3.697188 1.502136 3.708168 4.917246 0.000000 5.841079 4.250415 2.465098 2.466403 3.696806 3.708599 1.502145 4.916852 4.931596 0.000000 2.548048 3.343588 2.590855 4.747823 2.161716 4.452990 3.943020 1.097242 5.776574 4.929837 0.000000 2.548028 2.590839 3.343339 4.747696 2.161694 3.942712 4.452958 1.097244 4.930253 5.776112 1.837295 0.000000 5.616609 2.599633 4.753853 3.336622 3.940689 2.149904 4.451071 4.926333 1.100860 5.774930 5.904378 4.784144 0.000000 6.522072 3.340120 4.751307 2.594587 4.437780 2.149182 3.945548 5.756974 1.100695 4.937554 6.583672 5.891793 1.814623 0.000000 6.535491 2.977701 4.729455 2.988956 4.177488 2.146339 4.189610 5.339131 1.107210 5.349737 6.123176 5.223640 1.781493 1.781839 0.000000 5.615047 4.753829 2.607240 3.330576 3.945063 4.446918 2.150044 4.934088 5.767811 1.101073 4.797699 5.912685 6.508448 5.811130 6.272465 0.000000 6.517651 4.729846 2.961915 3.004787 4.166811 4.200862 2.146405 5.321432 5.367450 1.107190 5.199665 6.108339 6.289152 5.433162 5.574095 1.780240 0.000000 6.538148 4.751200 3.345379 2.587736 4.441382 3.941315 2.148991 5.763170 4.929471 1.100504 5.897685 6.586675 5.818991 4.689928 5.395971 1.814549 1.783186 0.000000 C6H8BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.98829999999992 AuxInfo=1/0/N:9,10,8,6,7,5,1,4,2,3/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:18BrN2N2N2C3C3C3CCCHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.5733569 0.4868553 0.4023051 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= 2850 NPrTT= 14247 LenC2= 2781 LenP2D= 9979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 2.97D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -410.362588485651 -410.398486991805 -0.035898506154 -410.526682836252 -0.128195844447 -410.537533207548 -0.010850371295 -410.543318119103 -0.005784911555 -410.543529193768 -0.000211074665 -410.543539115206 -0.000009921438 -410.543544360985 -0.000005245779 -410.543544644377 -0.000000283392 -410.543544665332 -0.000000020955 -410.543544668749 -0.000000003417 -410.543544668885 -0.000000000136 -410.543544668890 -0.000000000005 -410.543544668896 -0.000000000006 -410.543544669 14 3.998647539902e+02 -1.903862251320e+03 6.164353597110e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24853626. IVT= 61249 IEndB= 61249 NGot= 939524096 MDV= 915633692 LenX= 915633692 LenY= 915619562 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523795 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24845753. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 5.12D-15 1.75D-09 XBig12= 2.17D+02 8.73D+00. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.12D-15 1.75D-09 XBig12= 8.78D+01 2.01D+00. 54 vectors produced by pass 2 Test12= 5.12D-15 1.75D-09 XBig12= 2.43D-01 7.36D-02. 54 vectors produced by pass 3 Test12= 5.12D-15 1.75D-09 XBig12= 1.41D-04 1.56D-03. 37 vectors produced by pass 4 Test12= 5.12D-15 1.75D-09 XBig12= 1.74D-08 2.39D-05. 6 vectors produced by pass 5 Test12= 5.12D-15 1.75D-09 XBig12= 2.84D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 5.12D-15 1.75D-09 XBig12= 4.84D-16 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.232 -0.036 101.938 1.321 0.018 69.855 219.939 -0.090 186.890 -0.031 0.052 124.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490.100S Mon May 8 12:03:39 2017 -14.02843 -14.02842 -14.02588 -10.00723 -10.00403 -10.00403 -9.96396 -9.90621 -9.90620 -0.96132 -0.84867 -0.84839 -0.75697 -0.70034 -0.68961 -0.66209 -0.57465 -0.57073 -0.52430 -0.44974 -0.43611 -0.40805 -0.39839 -0.39231 -0.38281 -0.37153 -0.35890 -0.35485 -0.34412 -0.32083 -0.29342 -0.29013 -0.24926 -0.24530 -0.22724 -0.22478 -0.11553 -0.09459 -0.04355 0.03281 0.04824 0.04996 0.06182 0.09247 0.10115 0.12285 0.12597 0.13301 0.13633 0.15314 0.15762 0.16409 0.16721 0.17573 0.19213 0.21054 0.21649 0.23659 0.23775 0.25435 0.25437 0.26742 0.28359 0.28942 0.30660 0.31419 0.33850 0.35032 0.35209 0.36301 0.39359 0.40432 0.40823 0.41724 0.43368 0.45557 0.48057 0.49766 0.52267 0.53543 0.53900 0.54723 0.58143 0.58504 0.64828 0.66007 0.69900 0.74373 0.80389 0.81021 0.82915 0.83653 0.90074 0.92625 0.93629 0.97707 1.06746 1.06883 1.09218 1.10184 1.14581 1.15536 1.23680 1.27034 1.30204 1.41025 1.41078 6.33594 22.39968 22.41817 22.42178 22.58690 22.61463 22.61907 31.45572 31.51112 31.51169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N N N C C C C C C H H H H H H H H -0.003602 -0.016768 -0.016168 -0.034386 0.116475 0.063352 0.063599 -0.780184 -0.743776 -0.743821 0.302331 0.302361 0.251371 0.249276 0.244655 0.251166 0.244642 0.249477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br N N N C C C C C C -0.003602 -0.016768 -0.016168 -0.034386 0.116475 0.063352 0.063599 -0.175492 0.001526 0.001465 0.00000 8.55337837e-01 1.56727629e-03 4.77830809e-01 1.28231887e+02 -3.59767735e-02 1.01937812e+02 1.32061162e+00 1.77262441e-02 6.98554951e+01 -49.8144 -35.6058 -4.7126 -0.0005 -0.0004 0.0004 4.1540 7.0257 38.3248 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 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 -49.7237 -35.5269 38.3116 71.9360 168.3054 172.8304 202.5882 269.6332 285.5204 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