Gaussian 09 GINC-KIMIK2035 CBGUSER 000088691 EM64L-G09RevD.01 16-Jun-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 209.98439999999988 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s7;s1s8s9;s2s3s5;s7;s8;s9;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32487.inp" -scrdir="/scratch/" chk=000088691.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 000088691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 17 11 6 15 16 6 7 11 8 9 12 10 13 10 14 1.8898 1.3631 0.9811 1.2278 1.413 1.0105 1.0116 1.3948 1.3948 1.4574 1.3949 1.3949 1.0869 1.3948 1.088 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 15 6 6 7 4 4 5 5 5 9 6 6 10 7 7 10 1 1 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 15 16 16 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 8 9 9 3 5 5 111.794 120.8648 119.693 119.4289 119.9932 121.3388 118.668 120.8657 119.1343 120.0 120.0068 121.661 118.3283 120.004 119.8449 120.1511 119.9959 119.0911 120.9128 120.0278 119.972 120.0001 121.6189 114.1475 124.2336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 17 17 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 14 14 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 5 5 8 5 8 4 8 4 8 9 12 9 12 2 3 2 3 10 13 10 13 10 14 10 14 1 9 1 9 1 8 1 8 0.0366 -179.9902 1.073 -178.9881 179.7394 -0.3216 179.9286 -0.0099 0.0209 -179.9175 0.0099 -179.2652 179.92 0.645 -150.0615 29.9109 30.0296 -149.998 -179.9438 0.0618 -0.0043 -179.9987 0.0043 -179.8529 179.3033 -0.5539 -179.9489 0.0185 0.0455 -179.9871 179.9489 -0.0185 -0.1965 179.8361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2909 LenP2D= 10564. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.33D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00900 0.01497 0.01797 0.01920 0.02062 0.02122 0.02151 0.02156 0.02157 0.02158 0.02164 0.02403 0.04584 0.06197 0.13596 0.15528 0.15993 0.16001 0.16009 0.16170 0.17602 0.21462 0.22980 0.24203 0.24810 0.24967 0.25026 0.26092 0.34765 0.34994 0.35117 0.35769 0.35934 0.42245 0.43021 0.44949 0.45249 0.45719 0.46158 0.47017 0.47705 0.49976 0.51087 0.66052 0.86061 RFO step: Lambda=-4.50128990D-07. 1 2 0.00072439 0.00000062 0.00000047 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.71048 2.64961 1.87891 2.40273 2.60127 1.94195 1.92138 2.73148 2.68974 2.76874 2.70678 2.64997 2.06612 2.64093 2.06809 2.68110 2.06370 1.88839 2.05813 2.10541 2.11964 2.08544 2.09077 2.10698 2.11984 2.09746 2.06588 2.12864 2.06054 2.09400 2.09035 2.08683 2.10600 2.05255 2.11842 2.11222 2.06922 2.07047 2.14350 2.09185 1.98847 2.20287 -0.00043 3.14055 0.00056 -3.13959 3.13993 -0.00022 -3.14073 -0.00055 0.00104 3.14121 0.00025 -3.14104 -3.14152 0.00038 -3.14150 -0.00057 0.00027 3.14120 3.14046 -0.00096 0.00027 -3.14115 0.00035 3.14129 -3.14156 -0.00061 3.14116 0.00035 -0.00061 -3.14142 -3.14146 -0.00065 0.00078 3.14158 0.00000 -0.00009 0.00004 0.00005 0.00016 0.00009 -0.00002 0.00019 -0.00006 0.00002 0.00005 -0.00007 -0.00002 -0.00011 -0.00002 -0.00001 -0.00003 0.00009 0.00004 -0.00002 -0.00002 -0.00002 0.00015 -0.00013 0.00018 -0.00010 -0.00008 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00012 0.00008 0.00005 0.00000 0.00003 -0.00004 -0.00009 0.00003 -0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00022 0.00016 -0.00008 -0.00018 0.00015 -0.00002 -0.00003 0.00014 -0.00021 -0.00036 -0.00003 -0.00008 -0.00005 -0.00021 -0.00011 -0.00021 -0.00012 -0.00009 0.00019 0.00002 -0.00021 0.00007 0.00010 -0.00017 0.00023 -0.00010 -0.00013 0.00000 -0.00011 0.00011 -0.00004 0.00001 0.00003 -0.00008 0.00009 -0.00001 -0.00009 -0.00009 0.00018 -0.00033 0.00024 0.00009 -0.00006 0.00029 -0.00028 -0.00129 0.00029 -0.00072 -0.00071 0.00029 -0.00124 -0.00025 -0.00012 -0.00015 0.00042 0.00040 -0.00046 -0.00008 -0.00100 -0.00062 0.00078 0.00078 -0.00020 -0.00020 -0.00013 0.00031 -0.00011 0.00033 0.00013 -0.00006 0.00013 -0.00006 0.00004 0.00023 -0.00040 -0.00021 -0.00031 -0.00031 0.00016 0.00021 0.00013 0.00015 0.00000 0.00008 0.00012 0.00042 0.00010 -0.00004 0.00002 0.00005 0.00007 0.00019 0.00006 0.00056 0.00001 -0.00009 0.00008 -0.00006 0.00013 -0.00008 0.00014 -0.00010 -0.00004 0.00002 0.00012 -0.00014 0.00018 -0.00005 -0.00013 0.00014 -0.00012 -0.00001 0.00011 0.00013 -0.00024 0.00006 0.00003 -0.00008 0.00029 0.00062 -0.00051 -0.00123 0.00093 0.00021 -0.00037 0.00034 0.00021 0.00092 -0.00001 -0.00004 -0.00060 -0.00063 -0.00013 0.00023 0.00046 0.00082 0.00046 0.00030 -0.00024 -0.00040 -0.00039 -0.00019 -0.00036 -0.00016 0.00037 -0.00018 0.00052 -0.00003 -0.00005 0.00050 -0.00025 0.00030 -0.00009 -0.00015 0.00008 0.00003 0.00029 0.00013 -0.00003 0.00022 -0.00009 0.00006 0.00006 -0.00012 -0.00004 -0.00016 -0.00004 -0.00002 -0.00006 0.00047 0.00020 -0.00007 -0.00013 0.00001 0.00024 -0.00025 0.00037 -0.00020 -0.00017 0.00002 0.00001 -0.00003 0.00013 -0.00003 -0.00010 0.00006 -0.00003 -0.00003 0.00002 0.00004 -0.00006 -0.00027 0.00027 0.00001 0.00023 0.00092 -0.00078 -0.00251 0.00121 -0.00052 -0.00108 0.00062 -0.00103 0.00067 -0.00013 -0.00019 -0.00018 -0.00024 -0.00059 0.00015 -0.00054 0.00020 0.00124 0.00108 -0.00044 -0.00060 -0.00053 0.00011 -0.00047 0.00017 0.00049 -0.00025 0.00065 -0.00009 -0.00001 0.00073 -0.00065 0.00009 3.71039 2.64946 1.87898 2.40275 2.60156 1.94208 1.92135 2.73169 2.68965 2.76879 2.70684 2.64985 2.06608 2.64077 2.06805 2.68108 2.06365 1.88886 2.05833 2.10534 2.11951 2.08545 2.09100 2.10673 2.12021 2.09726 2.06571 2.12867 2.06055 2.09397 2.09049 2.08680 2.10590 2.05261 2.11839 2.11219 2.06923 2.07051 2.14344 2.09158 1.98873 2.20287 -0.00020 3.14146 -0.00022 3.14108 3.14114 -0.00074 3.14138 0.00007 0.00001 -3.14130 0.00011 -3.14123 3.14148 0.00014 3.14110 -0.00042 -0.00027 3.14140 -3.14148 0.00012 -0.00017 3.14144 -0.00018 3.14141 3.14116 -0.00044 -3.14154 0.00010 0.00004 -3.14151 -3.14147 0.00007 0.00012 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000059 0.002505 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.447508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 17 11 6 15 16 6 7 11 8 9 12 10 13 10 14 1.9635 1.4021 0.9943 1.2715 1.3765 1.0276 1.0167 1.4454 1.4234 1.4652 1.4324 1.4023 1.0933 1.3975 1.0944 1.4188 1.0921 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 15 6 6 7 4 4 5 5 5 9 6 6 10 7 7 10 1 1 8 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 15 16 16 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 8 9 9 3 5 5 108.1965 117.9223 120.6311 121.4464 119.487 119.7922 120.7208 121.458 120.1756 118.3663 121.9624 118.0601 119.9775 119.7684 119.5666 120.6649 117.6025 121.3763 121.0212 118.5575 118.6291 122.8134 119.8543 113.9308 126.2149 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 17 17 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 14 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 5 5 8 5 8 4 8 4 8 9 12 9 12 2 3 2 3 10 13 10 13 10 14 10 14 1 9 1 9 1 8 1 -0.0247 179.9402 0.032 180.1146 179.9047 -0.0127 180.0494 -0.0317 0.0594 -180.0217 0.0142 -179.9684 180.0041 0.0216 180.0053 -0.0325 0.0154 179.9776 -180.0648 -0.0548 0.0152 180.0252 0.0198 179.9828 180.0021 -0.0349 -180.025 0.02 -0.0352 -179.9901 -179.9924 -0.0375 0.0444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s7;s1s8s9;s2s3s5;s7;s8;s9;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.791710 0.000000 6.916032 2.262857 0.000000 5.270367 4.135457 2.756711 0.000000 4.679550 2.367996 2.375913 2.442182 0.000000 4.161512 3.611754 2.934408 1.412963 1.394840 0.000000 4.160955 2.759325 3.552071 3.714337 1.394845 2.415855 0.000000 2.855636 4.742144 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0.39586 -0.11861 0.03599 0.15888 0.32532 -0.08659 0.21247 -0.05941 0.01993 0.00826 -0.18870 -0.34656 -0.15905 0.19504 0.09629 -0.15210 -0.08709 -0.04172 -0.51703 -0.09899 -0.22523 0.17919 0.10505 0.09048 -0.02791 0.03526 0.00806 -0.19914 -0.04341 0.27389 0.28806 -0.62370 -1.27888 0.08906 -0.83672 -0.57463 -0.24511 -0.71124 -0.60639 -0.48069 0.76758 0.04992 0.85861 0.23740 -0.33598 0.27996 0.09721 0.04610 -0.02914 -0.20536 -0.34077 -0.11939 -0.03274 0.05179 -0.07593 0.00414 -0.04925 -0.00791 -0.02399 -0.00380 -0.01124 -0.00583 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21258 0.79442 0.94098 1.37975 1.35516 0.15754 0.52729 0.54337 0.00732 0.02861 0.01892 1.13228 0.85946 0.94999 0.87196 1.06845 1.16378 1.24632 0.26631 0.37079 0.48271 1.13244 0.85926 0.96712 0.85472 1.22845 1.13410 1.04787 0.35505 0.32265 0.36667 1.15904 0.83139 0.81218 0.76595 0.99862 0.94583 1.20653 0.23301 0.19700 0.55077 1.17414 0.81397 0.74972 0.38275 0.88998 0.93156 0.86796 -0.06142 -0.13807 0.24173 1.17440 0.81389 0.76980 0.31844 0.92847 0.86843 0.77934 -0.09535 -0.08667 0.16995 1.17437 0.81398 0.75777 0.53868 0.93282 0.94779 0.74172 0.04220 0.13520 0.22203 1.17424 0.81408 0.74608 0.50864 0.90726 0.93162 0.82967 0.00537 0.18562 0.24049 1.17430 0.81411 0.74935 0.49939 0.92159 0.92427 0.80522 -0.01011 0.09771 0.23380 1.17446 0.81398 0.75127 0.64608 0.79113 0.96276 0.80915 -0.08387 0.08570 0.27068 1.17452 0.81385 0.80615 0.19643 0.94096 0.79394 0.75610 0.14993 0.11112 0.15192 0.51488 0.21651 0.51472 0.23821 0.51595 0.23157 0.48457 0.15861 0.49852 0.19587 0.47704 0.13837 -1.1830 -0.5182 -0.8189 1.5293 -71.9812 -61.0162 -76.8503 -5.0976 3.3104 3.2481 -2.0320 8.9331 -6.9011 -5.0976 3.3104 3.2481 -144.8488 -23.3795 1.5830 -37.8675 23.1322 -13.3899 -39.8139 1.0573 -1.1537 -2.7972 -2389.0622 -491.6451 -105.6444 -118.6025 48.8900 2.2466 15.0913 -4.0179 -4.7225 -492.0064 -458.6056 -132.4553 4.3849 1.6770 -5.9130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s7;s1s8s9;s2s3s5;s7;s8;s9;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.927048 0.000000 7.070958 2.314615 0.000000 5.332646 4.286812 2.687822 0.000000 4.777078 2.403994 2.442245 2.461883 0.000000 4.253815 3.742336 2.943418 1.376534 1.445436 0.000000 4.225382 2.761631 3.704599 3.745455 1.423351 2.478021 0.000000 2.903774 4.874163 4.370711 2.434887 2.471492 1.432365 2.826654 0.000000 2.921950 4.163086 4.907195 4.254455 2.470943 2.877973 1.402302 2.472837 0.000000 1.963501 5.011144 5.135709 3.703622 2.813577 2.447948 2.413096 1.397518 1.418776 0.000000 6.242222 1.402114 1.271468 2.893419 1.465153 2.518020 2.510638 3.815151 3.806723 4.278723 0.000000 5.088495 2.363110 3.973649 4.621049 2.164580 3.458296 1.093344 3.919880 2.166566 3.413260 2.702259 0.000000 2.998418 5.861919 5.058064 2.674912 3.466406 2.190053 3.920970 1.094386 3.460616 2.170438 4.702593 5.014235 0.000000 3.026628 4.799640 5.860414 5.346395 3.464312 3.969966 2.180305 3.457654 1.092065 2.191463 4.689734 2.517236 4.355514 0.000000 6.254709 3.876426 1.888871 1.027636 2.632224 2.067777 4.044025 3.354273 4.827662 4.512896 2.495724 4.742095 3.696425 5.906651 0.000000 5.377821 5.303300 3.622665 1.016749 3.385238 2.086823 4.562410 2.639690 4.846510 4.027579 3.910029 5.510393 2.443166 5.920909 1.783258 0.000000 7.886554 0.994274 2.350863 4.770420 3.246136 4.464867 3.750549 5.703306 5.152793 5.953057 1.955808 3.329988 6.637841 5.790420 4.168539 5.775460 0.000000 2.2217914 0.3405690 0.2953032 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2905 LenP2D= 10528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.65D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.119149522688 -488.115853866332 0.003295656357 -488.264717739737 -0.148863873406 -488.256312715093 0.008405024644 -488.332828424211 -0.076515709118 -488.342652998274 -0.009824574063 -488.343010111960 -0.000357113686 -488.343118011895 -0.000107899935 -488.343122508009 -0.000004496114 -488.343122772275 -0.000000264266 -488.343122821813 -0.000000049538 -488.343122825810 -0.000000003997 -488.343122826028 -0.000000000218 -488.343122826104 -0.000000000076 -488.343122826112 -0.000000000009 -488.343122826122 -0.000000000009 -488.343122826 16 4.778547252010e+02 -2.243321887235e+03 7.235531874325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30121127. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.65436871e-01 -2.03878620e-01 -3.22180037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.024747860 -0.001069946 -0.000217336 0.004117032 0.027755427 -0.010765335 -0.037942659 -0.039551311 0.012947961 0.017889609 0.015599606 -0.002721007 -0.015930333 0.024500919 -0.002629842 -0.024172224 -0.050658847 0.000030533 0.012042156 0.008312258 -0.001198265 0.021858883 -0.005381422 -0.000752316 0.004530092 0.021968917 0.002870821 -0.016202926 -0.007316797 -0.000882762 0.023503831 0.008166920 -0.003128777 -0.005191875 0.001696880 -0.001167489 0.001938511 -0.004117777 -0.000460795 0.003948166 0.003037314 0.000620031 -0.007063473 0.001834253 0.005680629 0.002472889 -0.003073390 -0.000832732 -0.010545537 -0.001703004 0.002606683 0.050658847 0.015179255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.361127876615 -488.361140211039 -0.000012334423 -488.361138791127 0.000001419912 -488.361140455633 -0.000001664506 -488.361140494973 -0.000000039340 -488.361140502342 -0.000000007369 -488.361140503108 -0.000000000766 -488.361140503153 -0.000000000046 -488.361140503158 -0.000000000005 -488.361140503 9 4.772246310962e+02 -2.226982380597e+03 7.157389121351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30120223. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813966 -18.771099 -14.021465 -10.043193 -9.982115 -9.975789 -9.933572 -9.927151 -9.925602 -9.919090 -1.019921 -0.937528 -0.863293 -0.798886 -0.755314 -0.701147 -0.684334 -0.603976 -0.578264 -0.550102 -0.497027 -0.483892 -0.461326 -0.436750 -0.411801 -0.406266 -0.405959 -0.395477 -0.360376 -0.356607 -0.338213 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-0.00422 0.00505 0.00000 -0.00001 0.00007 -0.00914 -0.00001 -0.00014 0.18109 0.08015 0.00038 0.01831 -0.01479 0.00016 0.01834 0.08216 -0.04053 -0.01584 -0.03562 -0.04976 -0.00316 -0.00914 -0.02393 -0.00015 0.06869 0.03983 -0.04019 0.00017 -0.00005 -0.03355 -0.05129 0.01671 0.00264 0.02053 0.00040 0.02286 0.00026 -0.05443 0.02390 -0.00004 0.02776 0.08735 0.01726 0.00009 -0.16312 0.01230 0.00020 0.03208 0.00059 0.21780 -0.13373 0.17075 -0.00054 -0.03870 -0.00946 0.13682 0.12787 0.00075 -0.41401 0.63143 -0.21151 0.27088 0.51789 0.04286 0.10390 0.15852 0.46786 -0.48708 -0.21617 -0.03201 -0.03395 -0.34148 0.26177 0.16151 0.12544 0.50472 0.50795 -0.01337 -0.00417 -0.00556 -0.00660 -0.00200 0.00778 0.00938 -0.00057 -0.00135 -0.02827 0.01525 0.00046 -0.00001 -0.00001 -0.00136 0.00041 0.00028 0.00138 0.00080 0.00046 0.00046 0.00912 0.00552 -0.00177 -0.00732 0.00948 -0.01598 0.00945 -0.05573 -0.01166 -0.06034 0.02340 0.07905 0.00723 0.02361 -0.01234 -0.00140 -0.02745 -0.04669 0.00012 0.07185 -0.05860 0.02103 0.00000 -0.00002 -0.00002 -0.00718 -0.02741 0.00005 -0.00002 0.00022 -0.02141 -0.00003 -0.00064 1.21106 0.53785 0.00247 0.11374 -0.04121 0.00142 0.14683 0.60802 -0.49098 0.17174 -0.27094 -0.39044 -0.04047 0.23219 -0.44236 -0.00015 0.64445 -0.20322 -0.32963 0.00151 0.00015 0.02658 0.22161 0.46178 -0.14826 0.06725 0.00078 -0.11245 0.00225 -0.45402 -0.00828 0.00006 0.06033 0.07569 0.22901 0.00001 -0.52607 -0.35487 -0.00018 0.11066 0.00127 -0.14135 0.08597 0.00932 0.00029 -0.09256 -0.01935 0.24317 -0.41984 -0.00095 0.76273 -1.41311 0.58186 -0.63088 -0.50065 -0.57533 0.26305 -0.40795 -0.05819 0.68092 -0.72561 0.49031 -0.32048 -0.22062 0.24491 0.14793 0.03949 -0.17423 -0.31650 -0.13776 -0.02656 0.05798 0.06213 0.01361 -0.05090 -0.01322 -0.02122 0.00164 -0.01007 -0.00176 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21452 0.78517 0.93107 1.37561 1.35257 0.17444 0.54065 0.55509 0.00709 0.02846 0.02026 1.13235 0.85940 0.95204 0.89224 1.05188 1.12033 1.27636 0.27551 0.35978 0.51924 1.13250 0.85922 0.96736 0.87196 1.20189 1.12971 1.05184 0.37299 0.31973 0.40935 1.15906 0.83133 0.81679 0.76801 1.01810 0.95483 1.17783 0.25108 0.17862 0.52546 1.17421 0.81403 0.74423 0.43911 0.87430 0.90837 0.86714 -0.06310 -0.12636 0.26367 1.17445 0.81394 0.76970 0.34617 0.91925 0.87053 0.75912 -0.09043 -0.08912 0.17426 1.17441 0.81400 0.75785 0.55820 0.92825 0.94418 0.72818 0.02323 0.14334 0.22074 1.17428 0.81412 0.74574 0.52382 0.89178 0.92798 0.82794 0.00993 0.17747 0.24883 1.17433 0.81415 0.74909 0.51995 0.91426 0.91553 0.80392 0.00452 0.09634 0.24049 1.17458 0.81396 0.75584 0.64941 0.75732 0.95562 0.79534 -0.02802 0.03446 0.26389 1.17463 0.81388 0.80361 0.22958 0.92260 0.78457 0.73650 0.13137 0.07745 0.17773 0.51067 0.21157 0.51099 0.24152 0.51165 0.23288 0.46745 0.15358 0.49473 0.19461 0.47184 0.14215 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.015068 -0.439119 -0.316554 -0.681094 0.104388 0.352139 -0.292401 -0.341875 -0.232570 -0.172411 0.148082 0.277761 0.247486 0.255468 0.378964 0.310656 0.386012 0.00000 -3.82439004e-01 -3.43305221e-01 -2.63950740e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9721 -0.8726 -0.0671 1.3080 -74.8558 -61.0786 -76.6517 -4.9952 -0.1068 0.5265 -3.9937 9.7834 -5.7897 -4.9952 -0.1068 0.5265 -145.8023 -26.4615 3.8971 -35.1308 25.7803 1.7170 -42.6815 1.0581 -0.2225 1.1285 -2519.0769 -516.8980 -89.5134 -127.8856 -30.3413 8.4257 -3.2238 -32.6318 -13.2427 -520.7827 -472.8267 -135.6542 -6.0413 -8.6511 -4.0546 0 -488.3611405 7.084E-9 7.294E-5 -2.9692438,7.2737155,-4.3044716,-3.7138423,-0.0794334,0.3914586 C01 [X(C7H6Br1N1O2)] -0.382439 -0.3433052 -0.0263951 @ -0.000001930 -0.000007005 -0.000014792 -0.000018076 -0.000171551 0.000003745 -0.000088623 0.000005810 -0.000003306 0.000089525 -0.000164443 -0.000007600 0.000007279 0.000107408 0.000076034 0.000025646 -0.000012586 -0.000169311 0.000009941 -0.000017167 0.000019448 0.000081500 0.000095014 0.000041063 -0.000066933 0.000008001 -0.000065578 -0.000020017 -0.000095589 0.000077440 0.000145300 0.000246336 -0.000064000 0.000011447 -0.000014920 -0.000006632 -0.000007889 0.000019390 0.000004414 -0.000011089 -0.000032376 0.000008641 -0.000097051 -0.000029640 0.000072675 -0.000014979 0.000012251 0.000011456 -0.000044051 0.000051069 0.000016301 209.98439999999988 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s7;s1s8s9;s2s3s5;s7;s8;s9;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000088691 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.98439999999988 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s7;s1s8s9;s2s3s5;s7;s8;s9;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-542.inp" -scrdir="/scratch/" chk=000088691-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 000088691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000253 0.000073 0.002147 0.000714 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.926495e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.6577054648 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s7;s1s8s9;s2s3s5;s7;s8;s9;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.927048 0.000000 7.070958 2.314615 0.000000 5.332645 4.286812 2.687822 0.000000 4.777078 2.403995 2.442245 2.461883 0.000000 4.253814 3.742337 2.943418 1.376534 1.445436 0.000000 4.225382 2.761631 3.704600 3.745455 1.423351 2.478021 0.000000 2.903773 4.874164 4.370711 2.434887 2.471491 1.432365 2.826654 0.000000 2.921949 4.163087 4.907196 4.254454 2.470943 2.877973 1.402302 2.472836 0.000000 1.963501 5.011144 5.135709 3.703622 2.813577 2.447947 2.413096 1.397517 1.418776 0.000000 6.242222 1.402115 1.271468 2.893419 1.465153 2.518020 2.510638 3.815151 3.806723 4.278722 0.000000 5.088494 2.363110 3.973649 4.621049 2.164580 3.458295 1.093343 3.919879 2.166566 3.413260 2.702259 0.000000 2.998418 5.861920 5.058064 2.674911 3.466406 2.190052 3.920970 1.094387 3.460616 2.170438 4.702593 5.014235 0.000000 3.026628 4.799641 5.860415 5.346395 3.464313 3.969966 2.180305 3.457654 1.092066 2.191463 4.689734 2.517236 4.355514 0.000000 6.254708 3.876427 1.888871 1.027636 2.632224 2.067778 4.044025 3.354273 4.827662 4.512896 2.495724 4.742094 3.696424 5.906652 0.000000 5.377820 5.303301 3.622665 1.016749 3.385237 2.086823 4.562409 2.639690 4.846509 4.027578 3.910028 5.510392 2.443165 5.920908 1.783259 0.000000 7.886554 0.994274 2.350863 4.770420 3.246135 4.464866 3.750549 5.703305 5.152793 5.953057 1.955808 3.329988 6.637840 5.790420 4.168539 5.775459 0.000000 C7H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s7;s1s8s9;s2s3s5;s7;s8;s9;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 2.2217915 0.3405690 0.2953032 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= 3003 NPrTT= 15285 LenC2= 2905 LenP2D= 10528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.65D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.151586868880 -488.221332458512 -0.069745589632 -488.274407471885 -0.053075013373 -487.749084082488 0.525323389397 -488.307366083213 -0.558282000725 -488.359139281909 -0.051773198696 -488.360873005366 -0.001733723458 -488.361116445272 -0.000243439906 -488.361143002179 -0.000026556907 -488.361145676033 -0.000002673854 -488.361145834324 -0.000000158292 -488.361145863585 -0.000000029261 -488.361145867881 -0.000000004296 -488.361145868208 -0.000000000327 -488.361145868293 -0.000000000085 -488.361145868296 -0.000000000003 -488.361145868293 0.000000000003 -488.361145868 17 4.772246189437e+02 -2.226982375880e+03 7.157389056030e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30120423. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30110893. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 4.53D+02 1.30D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 9.32D+01 2.07D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 8.07D-01 1.70D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 1.07D-03 4.70D-03. 45 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 2.48D-07 6.50D-05. 9 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 1.46D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 1.48D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.568 -1.830 112.214 -0.005 -0.001 39.747 339.608 -17.740 255.582 -0.001 -0.014 55.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.900S 2017-06-16T00:38:04.000+02:00 -18.81397 -18.77110 -14.02147 -10.04319 -9.98212 -9.97579 -9.93357 -9.92715 -9.92560 -9.91909 -1.01992 -0.93753 -0.86329 -0.79889 -0.75531 -0.70115 -0.68433 -0.60398 -0.57826 -0.55010 -0.49703 -0.48389 -0.46133 -0.43675 -0.41180 -0.40627 -0.40596 -0.39548 -0.36038 -0.35661 -0.33821 -0.32958 -0.31057 -0.27872 -0.27279 -0.26028 -0.24309 -0.23133 -0.19741 -0.09305 -0.05251 -0.04117 -0.00751 0.03617 0.03943 0.05140 0.05216 0.06780 0.10381 0.10623 0.12592 0.14385 0.15345 0.16829 0.17650 0.19073 0.20985 0.22647 0.25274 0.25848 0.26477 0.29540 0.30351 0.32045 0.33038 0.33847 0.35124 0.35704 0.36899 0.37966 0.38157 0.38888 0.39481 0.40848 0.41450 0.42741 0.44164 0.44703 0.46061 0.47136 0.48594 0.49499 0.54008 0.54120 0.59404 0.60782 0.62695 0.65015 0.65757 0.68816 0.70021 0.74693 0.77803 0.79025 0.82558 0.82692 0.89937 0.92894 0.94525 0.95248 0.98706 1.02694 1.05259 1.08881 1.11816 1.16778 1.23186 1.27697 1.38557 1.44852 1.58659 1.71512 7.46694 22.23852 22.46889 22.54576 22.56951 22.65936 22.67793 22.75702 31.48656 41.45798 41.53919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.015072 -0.439124 -0.316553 -0.681075 0.104403 0.352116 -0.292409 -0.341851 -0.232578 -0.172426 0.148082 0.277767 0.247479 0.255471 0.378962 0.310654 0.386011 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 N C C C C C C C 0.015072 -0.053113 -0.316553 0.008540 0.104403 0.352116 -0.014642 -0.094372 0.022893 -0.172426 0.148082 0.00000 -3.85619674e-01 3.40752190e-01 2.31403717e-03 1.80568250e+02 -1.82988975e+00 1.12213816e+02 -5.16539810e-03 -7.82523616e-04 3.97468101e+01 -5.3270 -4.1431 -0.0009 -0.0007 -0.0005 8.3008 72.9553 98.1649 157.4259 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 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 72.9499 98.1640 157.4257 196.2302 229.9210 255.1364 277.5823 378.6961 432.6683 449.8859 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