Gaussian 09 GINC-KIMIK2033 CBGUSER 000245298 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.8877999999999 0 1 AuxInfo=1/0/N:11,7,12,10,9,8,13,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrBrOOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s6;s1s8s9;s7;s2s9s11;s4s5s7;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31816.inp" -scrdir="/scratch/" chk=000245298.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 0 0 0 2 0 0 0 0 0 0 0 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 3 3 4 4 5 6 6 6 7 7 7 8 9 9 11 11 10 12 8 17 13 18 13 9 15 16 8 11 13 10 10 12 12 14 1.8782 1.8873 1.3391 1.0422 1.3694 1.0 1.2283 1.3641 1.011 1.0123 1.4291 1.4133 1.4456 1.4032 1.4138 1.4335 1.3771 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 9 9 15 8 8 11 3 3 7 6 6 10 1 1 8 7 7 12 2 2 9 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 15 16 16 11 13 13 7 10 10 10 12 12 8 9 9 12 14 14 9 11 11 5 7 7 113.2208 111.7322 122.3811 122.0293 115.5896 119.2717 118.7297 121.9986 122.776 116.9429 120.2811 120.7231 120.582 118.695 122.4893 117.3373 120.1734 120.3099 118.5091 121.181 116.3327 122.3983 121.269 119.0247 114.6124 126.3629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 17 17 18 18 15 15 16 16 11 11 13 13 8 8 13 13 8 8 11 11 3 3 7 7 6 6 12 12 6 6 10 10 7 7 14 14 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 8 8 13 13 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 10 5 7 10 12 10 12 3 10 3 10 12 14 12 14 4 5 4 5 1 9 1 9 1 8 1 8 2 11 2 11 2 9 2 9 0.0258 -179.9816 -0.0057 179.9997 179.976 -0.0245 0.0058 -179.9948 179.9731 -0.0193 -0.0247 179.9829 0.004 179.9987 -179.9983 -0.0035 -179.9933 0.0126 0.009 -179.9851 0.0166 -179.9808 -179.9907 0.012 0.0119 -179.9906 -179.9876 0.0099 -0.0344 179.9751 179.965 -0.0254 -179.9715 0.0184 0.0339 -179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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= 3741 NPrTT= 18786 LenC2= 3570 LenP2D= 12675. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 142 RedAO= T EigKep= 2.60D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01487 0.01682 0.01714 0.01777 0.01844 0.01935 0.01969 0.01994 0.02013 0.02097 0.02103 0.02167 0.02167 0.02196 0.02498 0.12262 0.16000 0.16000 0.16019 0.18559 0.19116 0.20661 0.21707 0.23700 0.24962 0.25000 0.25000 0.25000 0.25001 0.25831 0.29825 0.33863 0.36144 0.36431 0.40023 0.40593 0.42039 0.44721 0.45617 0.45799 0.47265 0.48184 0.49461 0.50714 0.52387 0.60877 0.80882 0.88142 RFO step: Lambda=-1.88364730D-05. 1 2 3 0.00246252 0.00000536 0.00000000 0.00000479 0.00000053 0.00000053 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.68469 3.71413 2.59168 1.93536 2.62752 1.87919 2.42120 2.59534 1.92439 1.92521 2.72724 2.68686 2.74920 2.66533 2.69581 2.72066 2.62494 2.06437 1.87976 1.90066 2.09705 2.09162 2.09452 2.08543 2.06439 2.13337 2.12500 2.08227 2.07592 2.12169 2.12085 2.04064 2.06940 2.07974 2.13405 2.09911 2.07204 2.11204 2.07050 2.08146 2.13123 2.09999 2.01411 2.16908 -0.00030 3.14108 0.00058 3.14090 -3.14105 0.00050 0.00018 -3.14146 3.14120 -0.00017 -0.00058 3.14123 0.00006 3.14159 -3.14134 0.00019 -3.14141 -0.00115 -0.00002 3.14025 0.00044 -3.14101 -3.14137 0.00037 -0.00033 3.14112 3.14131 -0.00043 0.00023 -3.14124 -3.14141 0.00031 3.14158 -0.00013 0.00006 3.14153 0.00012 0.00028 0.00027 0.00139 -0.00052 -0.00008 0.00025 -0.00006 -0.00002 -0.00003 -0.00013 0.00020 -0.00085 0.00017 0.00097 0.00086 -0.00003 -0.00005 0.00198 0.00007 0.00011 0.00002 -0.00013 0.00039 -0.00082 0.00042 -0.00010 0.00018 -0.00009 -0.00001 -0.00003 0.00003 -0.00006 0.00020 -0.00014 0.00008 -0.00001 -0.00007 0.00029 -0.00001 -0.00027 0.00070 0.00048 -0.00118 0.00005 0.00006 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00007 -0.00002 0.00008 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00013 0.00032 0.00079 -0.00091 0.00107 -0.00026 -0.00062 0.00004 0.00020 0.00020 0.00000 0.00000 0.00110 0.00108 0.00020 0.00049 0.00022 -0.00006 0.00430 0.00086 0.00070 0.00079 -0.00149 0.00012 -0.00040 0.00028 0.00053 -0.00049 -0.00005 -0.00050 -0.00061 0.00111 0.00007 0.00064 -0.00072 0.00069 -0.00044 -0.00025 0.00086 0.00030 -0.00115 0.00161 -0.00080 -0.00081 0.00012 0.00020 -0.00020 0.00024 -0.00003 -0.00002 0.00000 0.00001 0.00010 0.00002 0.00014 0.00006 -0.00001 0.00000 -0.00006 -0.00005 -0.00011 0.00035 -0.00007 0.00039 -0.00007 -0.00009 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00066 0.00060 -0.00110 0.00412 -0.00257 0.00029 0.00116 -0.00013 -0.00037 -0.00038 0.00005 0.00030 -0.00325 -0.00144 0.00149 0.00093 -0.00044 -0.00001 0.00208 -0.00101 -0.00057 -0.00114 0.00171 0.00061 -0.00089 0.00028 -0.00061 0.00087 -0.00026 0.00070 0.00077 -0.00147 -0.00043 -0.00044 0.00087 -0.00081 0.00071 0.00010 -0.00050 -0.00055 0.00105 -0.00078 0.00242 -0.00164 0.00107 0.00161 -0.00160 0.00157 -0.00004 0.00008 -0.00007 0.00005 0.00090 0.00037 0.00125 0.00072 -0.00022 -0.00002 -0.00058 -0.00038 -0.00075 0.00257 -0.00039 0.00293 -0.00047 -0.00078 0.00005 -0.00026 -0.00019 0.00012 -0.00031 0.00001 -0.00010 0.00004 0.00001 0.00015 0.00010 -0.00004 -0.00011 -0.00025 0.00054 0.00091 -0.00031 0.00321 -0.00150 0.00003 0.00054 -0.00009 -0.00017 -0.00018 0.00005 0.00030 -0.00215 -0.00036 0.00169 0.00142 -0.00021 -0.00007 0.00638 -0.00015 0.00013 -0.00035 0.00022 0.00073 -0.00129 0.00056 -0.00008 0.00038 -0.00030 0.00020 0.00017 -0.00037 -0.00036 0.00020 0.00016 -0.00012 0.00027 -0.00015 0.00036 -0.00026 -0.00010 0.00083 0.00161 -0.00245 0.00119 0.00181 -0.00181 0.00181 -0.00007 0.00006 -0.00007 0.00006 0.00100 0.00039 0.00139 0.00078 -0.00023 -0.00002 -0.00064 -0.00043 -0.00086 0.00292 -0.00045 0.00332 -0.00054 -0.00088 0.00006 -0.00028 -0.00021 0.00013 -0.00033 0.00001 -0.00011 0.00003 0.00001 0.00015 0.00010 -0.00004 -0.00011 -0.00026 3.68523 3.71504 2.59137 1.93858 2.62602 1.87922 2.42174 2.59525 1.92423 1.92503 2.72729 2.68716 2.74705 2.66497 2.69750 2.72208 2.62473 2.06431 1.88614 1.90051 2.09718 2.09127 2.09474 2.08616 2.06310 2.13393 2.12492 2.08265 2.07561 2.12189 2.12102 2.04028 2.06904 2.07994 2.13420 2.09899 2.07231 2.11189 2.07085 2.08120 2.13113 2.10083 2.01572 2.16664 0.00090 -3.14030 -0.00123 -3.14048 -3.14111 0.00056 0.00011 -3.14140 -3.14098 0.00022 0.00081 -3.14117 -0.00017 3.14157 3.14121 -0.00024 3.14091 0.00177 -0.00047 -3.13962 -0.00010 3.14130 -3.14131 0.00009 -0.00053 3.14125 3.14098 -0.00042 0.00012 -3.14121 -3.14140 0.00046 -3.14150 -0.00018 -0.00006 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001983 0.000392 0.008829 0.002463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499542e-05 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 3 3 4 4 5 6 6 6 7 7 7 8 9 9 11 11 10 12 8 17 13 18 13 9 15 16 8 11 13 10 10 12 12 14 1.9499 1.9654 1.3715 1.0242 1.3904 0.9944 1.2812 1.3734 1.0183 1.0188 1.4432 1.4218 1.4548 1.4104 1.4266 1.4397 1.3891 1.0924 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0014|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0009|-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 8 13 9 9 15 8 8 11 3 3 7 6 6 10 1 1 8 7 7 12 2 2 9 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 15 16 16 11 13 13 7 10 10 10 12 12 8 9 9 12 14 14 9 11 11 5 7 7 107.7025 108.8996 120.1522 119.8408 120.007 119.4861 118.2809 122.233 121.7537 119.3051 118.9413 121.5641 121.5157 116.9202 118.568 119.1602 122.2718 120.2699 118.7189 121.0112 118.6307 119.2586 122.1107 120.3208 115.3999 124.2792 -DE/DX = 0.002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0012 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 17 17 18 18 15 15 16 16 11 11 13 13 8 8 13 13 8 8 11 11 3 3 7 7 6 6 12 12 6 6 10 10 7 7 14 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 8 8 13 13 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 7 10 5 7 10 12 10 12 3 10 3 10 12 14 12 14 4 5 4 5 1 9 1 9 1 8 1 8 2 11 2 11 2 9 2 -0.0169 -180.0296 0.0331 -180.0397 -179.9687 0.0287 0.01 -179.9925 -180.0224 -0.0097 -0.0333 -180.0207 0.0033 179.9996 180.0147 0.0109 180.0103 -0.0659 -0.001 -180.0771 0.025 180.0333 -179.9873 0.021 -0.0186 179.973 179.9838 -0.0246 0.0132 -179.9798 -179.9893 0.0178 -180.0006 -0.0077 0.0032 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.8877999999999 AuxInfo=1/0/N:11,7,12,10,9,8,13,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrBrOOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s6;s1s8s9;s7;s2s9s11;s4s5s7;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.624622 0.000000 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0.53610 0.16218 0.34047 -0.58120 -0.06397 -0.13677 -0.22635 -0.11901 0.32961 0.08194 -0.17039 0.02797 -0.02462 0.06458 -0.01682 0.05072 -0.04934 0.01353 -0.02929 -0.00820 -0.00648 0.00312 -0.00418 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21214 0.80027 1.27412 1.03692 1.36201 0.42659 0.22604 0.53981 0.02401 0.00920 0.02389 1.21203 0.79755 1.21359 1.10018 1.36557 0.39083 0.28366 0.54854 0.01606 0.01299 0.02120 1.13223 0.85950 0.94288 0.89578 1.07555 1.13725 1.26465 0.26142 0.33805 0.49597 1.13228 0.85947 0.94733 0.88228 1.06047 1.13430 1.27658 0.28152 0.34896 0.51420 1.13240 0.85931 0.96127 0.85747 1.20224 1.14887 1.07227 0.35753 0.31199 0.40230 1.15902 0.83132 0.81632 0.75547 0.96030 1.01619 1.19098 0.16888 0.25065 0.53418 1.17413 0.81404 0.74077 0.41018 0.88249 0.90426 0.89711 -0.00095 -0.20035 0.28078 1.17438 0.81383 0.77576 0.27705 0.91045 0.84820 0.79709 -0.02355 -0.01767 0.15702 1.17438 0.81397 0.76990 0.24083 0.85331 0.93339 0.78995 -0.03293 -0.61599 0.13847 1.17423 0.81404 0.72064 0.76675 0.90256 0.79970 0.92556 0.25482 -0.04537 0.32590 1.17435 0.81395 0.75234 0.55291 0.91928 0.95535 0.75093 0.05371 0.15090 0.19182 1.17429 0.81402 0.72588 0.74106 0.90257 0.80180 0.90374 0.22353 -0.07192 0.30842 1.17451 0.81385 0.80414 0.16200 0.93806 0.80259 0.75507 0.13820 0.08285 0.16466 0.50529 0.21078 0.48929 0.18988 0.48850 0.19366 0.43029 0.16329 0.46569 0.14252 1.4398 -1.7595 0.0238 2.2736 -72.8650 -96.8955 -95.8879 6.8294 0.5337 0.2088 15.6845 -8.3460 -7.3385 6.8294 0.5337 0.2088 -90.1708 -3.8267 6.1212 -41.7353 -21.3009 2.4323 -48.3803 2.1754 2.1585 -0.7135 -2023.2235 -1994.6023 -113.0434 174.3511 -11.2820 44.1851 -4.8846 -23.4243 -6.3407 -655.5705 -449.2012 -369.5576 2.8324 -5.0430 9.8655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.8877999999999 AuxInfo=1/0/N:11,7,12,10,9,8,13,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrBrOOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s6;s1s8s9;s7;s2s9s11;s4s5s7;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.848324 0.000000 3.058067 6.169601 0.000000 6.616964 5.450579 4.243139 0.000000 5.538422 6.610816 2.587000 2.318099 0.000000 3.141012 3.148567 4.844538 6.443105 6.487001 0.000000 4.254676 4.249931 2.459060 2.405216 2.420279 4.244436 0.000000 2.901983 4.798367 1.371460 3.723659 2.868087 3.739551 1.443194 0.000000 2.923643 2.940652 3.722257 5.101603 5.138272 1.373396 2.871066 2.484557 0.000000 1.949856 4.259974 2.400790 4.863295 4.276670 2.443854 2.458081 1.410433 1.426560 0.000000 4.775403 2.908796 3.739716 2.810069 3.704989 3.727865 1.421826 2.474754 2.475544 2.825563 0.000000 4.253280 1.965433 4.204219 4.199019 4.856916 2.454829 2.437655 2.832937 1.439713 2.442866 1.389058 0.000000 5.382124 5.421112 2.856549 1.390423 1.281245 5.698798 1.454814 2.487737 4.325407 3.775149 2.518846 3.782120 0.000000 5.867697 3.014716 4.622454 2.451030 4.015755 4.617149 2.169715 3.458807 3.468464 3.917898 1.092420 2.164820 2.736301 0.000000 4.151199 2.638372 5.751683 6.845335 7.181805 1.018345 4.832893 4.561178 2.080448 3.364379 4.042647 2.660195 6.274310 4.761385 0.000000 2.632939 4.158952 4.944204 7.150847 6.904922 1.018778 4.836742 4.052469 2.077637 2.647940 4.548992 3.374727 6.266444 5.508191 1.764263 0.000000 4.081805 6.568671 1.024150 3.651531 1.666852 5.656535 2.455301 1.945245 4.429404 3.239881 3.868028 4.631521 2.286808 4.567943 6.503588 5.859502 0.000000 7.335350 6.431309 4.712487 0.994426 2.365128 7.391156 3.247226 4.437351 6.036238 5.679732 3.798058 5.185852 1.953941 3.420993 7.824429 8.062774 3.950741 0.000000 0.4450751 0.3200523 0.1861747 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= 140 140 140 140 140 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 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= 3741 NPrTT= 18786 LenC2= 3567 LenP2D= 12628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 142 RedAO= T EigKep= 2.83D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -576.049006849507 -576.063034820210 -0.014027970702 -576.225170534799 -0.162135714590 -576.200598352461 0.024572182338 -576.272429353934 -0.071831001473 -576.275844024508 -0.003414670574 -576.276055591971 -0.000211567463 -576.276101020396 -0.000045428425 -576.276102431227 -0.000001410831 -576.276102816147 -0.000000384920 -576.276102848539 -0.000000032392 -576.276102851352 -0.000000002813 -576.276102851813 -0.000000000461 -576.276102851839 -0.000000000026 -576.276102851849 -0.000000000010 -576.276102851844 0.000000000005 -576.276102852 16 5.566069181239e+02 -2.779033891216e+03 9.257724531696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089595. IVT= 80782 IEndB= 80782 NGot= 939524096 MDV= 887896534 LenX= 887896534 LenY= 887875929 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.66475941e-01 -6.92223312e-01 9.36398390e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.005044933 0.028161552 0.000309956 0.012028658 -0.028886404 0.000077218 -0.036994188 0.028274125 -0.000656081 -0.007411333 -0.027690610 -0.000347203 -0.037981504 0.062697327 -0.000459201 0.014161597 0.001445065 0.000342668 0.004195030 -0.001217505 0.000100699 0.004894262 -0.007680739 0.000038845 0.002558641 -0.002419227 0.000036427 -0.003819843 -0.022320352 -0.000227188 -0.008313613 -0.011090727 -0.000260620 -0.002478121 0.017556617 0.000086075 0.028028452 -0.036970256 0.000387143 0.001872312 0.003364669 0.000052519 -0.000991653 -0.008624180 -0.000095595 -0.002781879 0.007599408 -0.000011659 0.020883594 -0.005991436 0.000442151 0.007104655 0.003792673 0.000183847 0.062697327 0.016297976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.289609225759 -576.289656045230 -0.000046819471 -576.289643457830 0.000012587400 -576.289664304127 -0.000020846297 -576.289664846143 -0.000000542016 -576.289664889958 -0.000000043815 -576.289664910296 -0.000000020338 -576.289664911345 -0.000000001048 -576.289664911443 -0.000000000098 -576.289664911458 -0.000000000015 -576.289664911463 -0.000000000005 -576.289664911 11 5.560320092872e+02 -2.760571882006e+03 9.168008994343e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089595. IVT= 80782 IEndB= 80782 NGot= 939524096 MDV= 887896534 LenX= 887896534 LenY= 887875929 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828387 -18.796369 -18.785561 -14.042965 -10.056930 -10.003927 -10.002118 -9.977883 -9.972502 -9.944751 -9.943362 -1.035800 -0.989557 -0.948082 -0.887593 -0.808778 -0.783783 -0.761020 -0.709107 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1.566091 1.702725 1.759833 7.573697 8.297189 22.216762 22.462435 22.531178 22.566844 22.641700 22.686033 22.759310 31.476150 41.445017 41.523938 41.536406 29.116108 29.115584 29.117450 22.045679 15.956924 15.955649 15.956623 15.956267 15.955589 15.952928 15.953769 2.480602 2.539154 2.853686 1.796435 1.550003 0.825748 0.937344 1.514238 1.583251 1.818425 1.528441 1.685521 1.675204 1.493102 1.627214 1.651216 1.996322 1.915985 1.355479 1.300452 1.427756 1.273895 1.518689 2.200362 1.522265 2.046717 1.043201 2.356816 0.790761 1.208530 1.039841 0.889560 2.454245 1.488065 1.544909 2.001470 1.497383 1.685749 1.438227 2.016424 0.729835 1.472760 0.490176 0.210611 0.408368 0.365897 0.197146 1.347110 2.075179 1.487128 1.405407 2.461967 2.371273 1.617520 1.828863 1.133671 1.903083 1.273568 1.958623 1.222943 1.639117 1.661537 1.307039 1.529185 1.672182 1.409018 2.218944 1.885805 1.471738 1.810780 1.605563 2.218495 1.525149 2.203908 2.214730 1.840029 1.236546 1.837874 2.435313 1.381643 1.984606 1.031692 1.363474 1.829681 2.317371 2.260009 1.680434 2.751175 2.764494 2.573874 2.662474 2.638568 2.583015 2.238022 2.615276 2.284904 2.607155 2.239287 2.767528 2.910926 2.274988 2.961814 2.929513 2.979684 2.831958 2.768075 2.911074 2.800847 2.838371 2.922544 3.046666 2.944415 2.827407 2.851366 3.661527 4.886903 5.204212 5.141236 3.430757 3.588110 57.400140 57.402586 57.397441 57.403425 57.387398 57.389151 57.379753 80.070721 105.853090 105.840775 105.845547 5.560320092872D+02 PT710.300S 2018-01-22T14:18:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O O N C C C C C C C H H H H H 0.065004 0.037826 -0.403283 -0.437380 -0.305653 -0.683328 0.097538 0.287439 0.934709 -0.638841 -0.315535 -0.523382 0.164066 0.283928 0.320834 0.317839 0.406427 0.391793 0.00000 -10.00393 -10.00212 -9.97788 -9.97250 -9.94475 -9.94336 -1.03580 -0.98956 -0.94808 -0.88759 -0.80878 -0.78378 -0.76102 -0.70911 -0.68303 -0.63005 -0.58188 -0.57455 -0.52388 -0.51131 -0.48391 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82839 -18.79637 -18.78556 -14.04297 -10.05693 -10.00393 -10.00212 -9.97788 -9.97250 -9.94475 -9.94336 -1.03580 -0.98956 -0.94808 -0.88759 -0.80878 -0.78378 -0.76102 -0.70911 -0.68303 -0.63005 -0.58188 -0.57455 -0.52388 -0.51131 -0.48391 -0.46131 -0.44592 -0.43068 -0.42274 -0.40523 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0.15538 -0.42638 -0.25379 0.60752 -0.21927 -0.00250 -0.39435 0.18140 -0.00059 -0.24518 0.09552 -0.00729 0.31676 -0.38127 -0.00097 0.07184 -0.07699 -0.16201 0.00435 -0.22681 0.47146 -0.11233 -0.00022 0.09813 -0.01232 0.11572 0.63103 0.00048 -0.06916 0.00014 0.02887 -0.00999 -0.00025 -0.07860 0.16273 0.19434 0.00010 0.26450 -0.13471 0.31683 0.00365 0.32696 -0.00290 0.72733 0.57525 1.52744 -0.10179 -0.12620 0.62465 0.44344 -0.41140 -0.11460 0.65657 0.56330 -0.03417 -0.21401 -0.43945 -0.69567 -0.08485 -0.13587 -0.22027 -0.09502 0.34651 0.00746 -0.17811 -0.02175 -0.02598 0.06893 -0.01709 0.05113 -0.04805 0.01114 -0.03125 -0.00786 -0.01025 -0.00432 0.00197 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21451 0.79129 1.29279 0.99714 1.36264 0.45700 0.22375 0.54942 0.02501 0.00895 0.02400 1.21447 0.79023 1.23259 1.05916 1.36608 0.42599 0.28154 0.55792 0.01696 0.01263 0.02176 1.13230 0.85941 0.94900 0.90194 1.07631 1.12226 1.25979 0.24325 0.34601 0.49858 1.13233 0.85941 0.95181 0.89128 1.05679 1.11940 1.27690 0.27370 0.35420 0.51251 1.13249 0.85924 0.96375 0.88324 1.19958 1.10936 1.07734 0.38720 0.30250 0.42091 1.15904 0.83133 0.81613 0.76484 0.95286 1.01163 1.19057 0.17203 0.24200 0.52880 1.17417 0.81406 0.74148 0.42404 0.87624 0.89911 0.88931 -0.01404 -0.19862 0.28209 1.17443 0.81386 0.77307 0.31238 0.90393 0.83962 0.78967 -0.05092 -0.01040 0.16582 1.17441 0.81400 0.76955 0.27443 0.85472 0.92263 0.78759 -0.03578 -0.56298 0.14707 1.17433 0.81404 0.72189 0.77195 0.89058 0.77277 0.91726 0.24745 -0.01566 0.31728 1.17437 0.81396 0.75451 0.55360 0.91311 0.95558 0.74844 0.05341 0.15142 0.19590 1.17439 0.81402 0.72757 0.74644 0.88745 0.77672 0.89541 0.22419 -0.06783 0.29936 1.17460 0.81388 0.80162 0.21614 0.92132 0.78687 0.74182 0.13138 0.06852 0.17438 0.50713 0.20527 0.48511 0.18668 0.48440 0.19061 0.44307 0.16428 0.46951 0.13674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O O N C C C C C C C H H H H H 0.053513 0.020674 -0.388853 -0.428340 -0.335606 -0.669232 0.112158 0.288533 0.854339 -0.611882 -0.314292 -0.477717 0.169494 0.287603 0.328213 0.324995 0.392651 0.393748 0.00000 6.51185156e-01 -8.58827525e-01 7.88294924e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6551 -2.1829 0.0200 2.7395 -73.4749 -98.3209 -96.4513 7.8414 0.5320 0.2338 15.9408 -8.9052 -7.0356 7.8414 0.5320 0.2338 -88.8058 -6.0680 6.1044 -36.8171 -23.4605 2.3379 -47.7298 2.0645 2.2669 -0.7393 -2037.1711 -2108.6428 -114.2288 192.3147 -11.5042 61.9861 -4.7020 -23.8680 -6.3902 -690.2928 -453.4500 -392.2243 2.8342 -5.4686 15.0195 0 -576.2896649 6.653E-9 4.132E-4 11.8515852,-6.6208023,-5.2307829,5.8298626,0.3955299,0.173822 C01 [X(C7H5Br2N1O3)] 0.6511852 -0.8588275 0.0078829 @ -0.000009313 0.000139494 0.000000964 0.000088331 -0.000278624 -0.000000052 0.000735266 -0.000867754 -0.000011961 0.000171605 0.000509326 -0.000027557 0.000470449 0.000674889 -0.000080046 -0.000206515 -0.000080797 -0.000003657 -0.000559394 0.000171107 -0.000049421 0.000253580 0.000385778 -0.000012843 0.000704079 0.000043482 0.000017050 -0.000269466 0.000662021 0.000001084 0.000114191 -0.000005935 -0.000002556 -0.000293369 -0.000752376 -0.000008651 0.000142189 -0.001233998 0.000145750 0.000045826 0.000032340 0.000001133 0.000086832 0.000085227 0.000003454 0.000060858 -0.000065414 0.000001042 -0.001607906 0.000618652 0.000025684 0.000072757 -0.000037420 0.000000586 305.8877999999999 AuxInfo=1/0/N:11,7,12,10,9,8,13,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrBrOOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s6;s1s8s9;s7;s2s9s11;s4s5s7;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000245298 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.8877999999999 0 1 AuxInfo=1/0/N:11,7,12,10,9,8,13,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrBrOOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s6;s1s8s9;s7;s2s9s11;s4s5s7;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32227.inp" -scrdir="/scratch/" chk=000245298-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 000245298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 0 0 0 2 0 0 0 0 0 0 0 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| 0.001603 0.000403 0.010082 0.002745 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.598015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.4492982525 142 322 142 46 46 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 0 305.8877999999999 AuxInfo=1/0/N:11,7,12,10,9,8,13,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrBrOOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s6;s1s8s9;s7;s2s9s11;s4s5s7;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.848324 0.000000 3.058067 6.169602 0.000000 6.616964 5.450580 4.243139 0.000000 5.538422 6.610816 2.587000 2.318099 0.000000 3.141012 3.148567 4.844538 6.443105 6.487001 0.000000 4.254676 4.249930 2.459061 2.405216 2.420280 4.244436 0.000000 2.901983 4.798367 1.371460 3.723659 2.868087 3.739551 1.443194 0.000000 2.923643 2.940652 3.722256 5.101603 5.138272 1.373397 2.871065 2.484557 0.000000 1.949857 4.259973 2.400791 4.863295 4.276670 2.443854 2.458081 1.410433 1.426560 0.000000 4.775403 2.908796 3.739717 2.810069 3.704989 3.727866 1.421825 2.474754 2.475544 2.825562 0.000000 4.253280 1.965433 4.204220 4.199019 4.856917 2.454829 2.437655 2.832938 1.439713 2.442866 1.389059 0.000000 5.382124 5.421112 2.856549 1.390423 1.281245 5.698798 1.454814 2.487736 4.325406 3.775148 2.518846 3.782120 0.000000 5.867698 3.014716 4.622455 2.451031 4.015756 4.617149 2.169715 3.458808 3.468464 3.917898 1.092420 2.164820 2.736302 0.000000 4.151199 2.638372 5.751684 6.845336 7.181805 1.018346 4.832893 4.561179 2.080449 3.364380 4.042648 2.660195 6.274310 4.761385 0.000000 2.632940 4.158951 4.944204 7.150847 6.904922 1.018777 4.836741 4.052469 2.077636 2.647939 4.548991 3.374727 6.266444 5.508190 1.764263 0.000000 4.081804 6.568670 1.024150 3.651531 1.666851 5.656535 2.455301 1.945244 4.429403 3.239880 3.868028 4.631521 2.286808 4.567943 6.503587 5.859501 0.000000 7.335350 6.431309 4.712488 0.994425 2.365128 7.391156 3.247227 4.437351 6.036238 5.679731 3.798058 5.185852 1.953941 3.420994 7.824430 8.062773 3.950741 0.000000 C7H5Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.8877999999999 AuxInfo=1/0/N:11,7,12,10,9,8,13,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18BrBrOOO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s3s7;s6;s1s8s9;s7;s2s9s11;s4s5s7;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.4450751 0.3200523 0.1861747 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= 3741 NPrTT= 18786 LenC2= 3567 LenP2D= 12628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 142 RedAO= T EigKep= 2.83D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -576.071227799543 -576.049492034049 0.021735765494 -576.214700239374 -0.165208205325 -576.162324904505 0.052375334869 -576.272751649570 -0.110426745065 -576.288792713528 -0.016041063958 -576.289528212944 -0.000735499417 -576.289640128097 -0.000111915153 -576.289646122532 -0.000005994435 -576.289647503484 -0.000001380952 -576.289647650151 -0.000000146667 -576.289647677624 -0.000000027472 -576.289647679889 -0.000000002266 -576.289647679975 -0.000000000086 -576.289647680021 -0.000000000046 -576.289647680004 0.000000000017 -576.289647680 16 5.560319550843e+02 -2.760571719266e+03 9.168008182491e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089823. IVT= 81010 IEndB= 81010 NGot= 939524096 MDV= 887896306 LenX= 887896306 LenY= 887875701 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= 10153 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= 939523770 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014495. 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= 10153 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. 57 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 5.80D+02 1.89D+01. AX will form 57 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 1.57D+02 3.57D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 1.14D+00 1.66D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 1.22D-03 4.37D-03. 51 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 3.63D-07 7.54D-05. 15 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 4.29D-11 7.15D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 4.88D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.593 -9.108 188.007 -0.001 -0.005 44.628 351.263 -46.852 398.961 0.017 -0.014 62.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.200S 2018-01-22T14:21:33.000+01:00 -18.82838 -18.79637 -18.78556 -14.04298 -10.05693 -10.00393 -10.00213 -9.97789 -9.97251 -9.94475 -9.94337 -1.03580 -0.98956 -0.94808 -0.88760 -0.80878 -0.78379 -0.76102 -0.70911 -0.68304 -0.63006 -0.58188 -0.57456 -0.52388 -0.51131 -0.48391 -0.46132 -0.44592 -0.43068 -0.42273 -0.40523 -0.39213 -0.39156 -0.36333 -0.35385 -0.35027 -0.32227 -0.31092 -0.29191 -0.28015 -0.27965 -0.27446 -0.26877 -0.25520 -0.21448 -0.20935 -0.09818 -0.07778 -0.05373 -0.04520 -0.00794 0.01484 0.02752 0.03777 0.03864 0.04392 0.05292 0.05614 0.08487 0.09495 0.09515 0.11885 0.12975 0.16212 0.16761 0.17575 0.18509 0.21501 0.22526 0.23961 0.24725 0.26764 0.27653 0.29422 0.32273 0.32814 0.34065 0.34128 0.35033 0.35899 0.36914 0.37489 0.39091 0.39178 0.39853 0.40394 0.41177 0.42361 0.43052 0.44298 0.45086 0.45100 0.46746 0.47259 0.49838 0.51716 0.52156 0.53659 0.55574 0.58624 0.59777 0.63597 0.66712 0.68372 0.69951 0.73072 0.74060 0.76797 0.77314 0.79682 0.82720 0.86605 0.90934 0.94051 0.94540 0.97633 0.99677 1.00211 1.04423 1.07531 1.08455 1.09687 1.13969 1.19902 1.34241 1.41905 1.56610 1.70272 1.75985 7.57370 8.29720 22.21676 22.46244 22.53117 22.56684 22.64170 22.68603 22.75931 31.47614 41.44502 41.52394 41.53641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O O N C C C C C C C H H H H H 0.053566 0.020639 -0.388866 -0.428345 -0.335639 -0.669183 0.112028 0.288479 0.854291 -0.612000 -0.314166 -0.477554 0.169560 0.287585 0.328219 0.324998 0.392641 0.393748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O O O N C C C C C C C 0.053566 0.020639 0.003775 -0.034597 -0.335639 -0.015967 0.112028 0.288479 0.854291 -0.612000 -0.026581 -0.477554 0.169560 0.00000 1.01048290e+00 -3.74961917e-01 1.30642009e-03 1.74592712e+02 -9.10771361e+00 1.88007404e+02 -5.23073457e-04 -5.06183582e-03 4.46280172e+01 -6.9265 -4.8946 -0.0007 -0.0004 0.0002 3.2457 70.9957 82.5153 113.5411 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 70.9949 82.5144 113.5403 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