Gaussian 09 GINC-KIMIK2026 CBGUSER 000253291 EM64L-G09RevD.01 15-Feb-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 337.7935999999999 0 1 AuxInfo=1/0/N:9,10,5,7,6,8,11,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:17BrBrBrN2C3C3C3C3CCC3HHHHHH/rB:;;;;s1s5;s4s6;s2s5;s5;s7;s3s4s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4192.inp" -scrdir="/scratch/" chk=000253291.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 000253291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 79 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 3 3 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 3 4 4 5 5 5 6 7 8 9 9 9 10 10 10 6 8 11 7 11 6 8 9 7 10 11 12 13 14 15 16 17 1.8977 1.8867 1.8657 1.3677 1.3422 1.4069 1.4151 1.485 1.4171 1.4863 1.3986 1.1043 1.0993 1.1043 1.1046 1.1022 1.1022 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 7 6 6 8 1 1 5 4 4 6 2 2 5 5 5 5 12 12 13 7 7 7 15 15 16 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 9 9 5 7 7 6 10 10 5 11 11 12 13 14 13 14 14 15 16 17 16 17 17 4 8 8 118.3883 117.4008 123.2991 119.3002 121.0751 117.9291 120.9957 120.3872 116.7425 122.8703 121.474 120.349 118.177 111.2407 114.7142 111.241 106.3047 106.54 106.3072 111.9513 111.5762 111.5838 107.0796 107.0812 107.2875 107.2125 128.1365 124.651 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 D31 D32 11 11 7 7 8 8 9 9 6 6 9 9 6 6 6 8 8 8 1 1 5 5 4 4 4 6 6 6 2 2 5 5 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 7 7 11 11 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 6 10 3 8 1 7 1 7 2 11 2 11 12 13 14 12 13 14 4 10 4 10 15 16 17 15 16 17 3 4 3 4 -0.0029 179.9986 179.9976 -0.0042 179.9851 -0.0092 -0.016 179.9896 -179.9975 0.0024 0.0036 -179.9965 -120.7207 -0.0252 120.6736 59.2782 179.9736 -59.3276 -179.9848 0.0136 0.0098 -179.9918 -0.0495 119.9437 -120.05 179.952 -60.0548 59.9515 0.0021 -179.9956 -179.9978 0.0044 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 87 102 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= 2850 NPrTT= 13570 LenC2= 2810 LenP2D= 10130. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00947 0.00965 0.01472 0.01544 0.01923 0.01935 0.01994 0.02007 0.02194 0.02260 0.07256 0.07344 0.07489 0.07523 0.13406 0.16000 0.16000 0.16001 0.16012 0.16069 0.17811 0.19310 0.19903 0.21718 0.25000 0.25000 0.25000 0.25000 0.25293 0.26358 0.29031 0.33177 0.33206 0.33231 0.33436 0.33439 0.33715 0.33974 0.34017 0.40531 0.41760 0.43168 0.46752 0.50075 0.53954 RFO step: Lambda=-6.63393319D-06. 1 2 3 0.00141685 0.00000139 0.00000000 0.00000086 0.00000025 0.00000025 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 A26 A27 A28 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 3.71661 3.69320 3.70767 2.57958 2.53094 2.68901 2.70027 2.85627 2.68740 2.85143 2.67152 2.08816 2.07705 2.08816 2.07833 2.08876 2.08873 2.11438 2.02330 2.15582 2.10407 2.10062 2.05124 2.13132 2.07481 2.04188 2.16650 2.07930 2.11927 2.08462 1.92681 1.94867 1.92686 1.89810 1.86312 1.89792 1.89904 1.94246 1.94238 1.90798 1.90813 1.86332 2.01861 2.12665 2.13793 -0.00009 3.14144 -3.14141 0.00002 -3.14120 0.00009 0.00041 -3.14148 3.14128 -0.00016 -0.00033 3.14142 -2.11329 0.00043 2.11395 1.02832 -3.14115 -1.02762 3.14133 -0.00019 0.00003 -3.14149 -0.00093 2.10255 -2.10454 3.14059 -1.03911 1.03698 0.00010 -3.14133 3.14153 0.00010 -0.00004 -0.00053 0.00009 0.00047 -0.00090 0.00028 -0.00043 -0.00023 -0.00020 -0.00038 0.00075 0.00003 -0.00010 0.00003 0.00004 -0.00005 -0.00005 0.00047 0.00029 0.00001 -0.00029 0.00003 0.00000 -0.00003 -0.00037 -0.00006 0.00043 -0.00019 0.00046 -0.00027 0.00004 0.00021 0.00004 -0.00013 -0.00004 -0.00013 0.00020 -0.00002 -0.00001 -0.00011 -0.00012 0.00005 -0.00022 0.00030 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00004 0.00007 0.00003 -0.00061 0.00006 0.00004 0.00008 -0.00017 0.00012 -0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00004 -0.00004 0.00029 -0.00025 -0.00005 0.00031 -0.00004 -0.00022 0.00026 -0.00033 0.00017 0.00016 -0.00016 0.00011 0.00004 -0.00021 -0.00020 -0.00021 0.00026 0.00012 0.00026 -0.00016 -0.00013 -0.00013 0.00022 0.00022 0.00001 0.00035 -0.00034 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00007 -0.00003 0.00002 0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00009 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00250 0.00084 0.00087 -0.00188 0.00072 -0.00099 -0.00057 -0.00047 -0.00104 0.00174 0.00008 -0.00031 0.00007 0.00010 -0.00015 -0.00015 0.00196 0.00110 0.00001 -0.00112 0.00004 -0.00013 0.00009 -0.00164 -0.00023 0.00186 -0.00096 0.00203 -0.00108 0.00016 0.00114 0.00015 -0.00067 -0.00022 -0.00064 0.00094 -0.00011 -0.00007 -0.00067 -0.00067 0.00054 -0.00055 0.00099 -0.00044 0.00001 -0.00009 -0.00003 0.00000 0.00011 0.00002 0.00005 -0.00004 -0.00006 -0.00002 0.00000 0.00005 0.00036 0.00038 0.00044 0.00029 0.00031 0.00037 -0.00011 0.00000 -0.00002 0.00008 0.00001 -0.00027 0.00028 -0.00009 -0.00038 0.00018 0.00008 0.00005 0.00003 0.00000 0.00037 -0.00254 0.00091 0.00090 -0.00248 0.00077 -0.00095 -0.00048 -0.00064 -0.00092 0.00168 0.00002 -0.00036 0.00001 0.00007 -0.00019 -0.00019 0.00225 0.00085 -0.00004 -0.00081 0.00000 -0.00036 0.00036 -0.00197 -0.00005 0.00202 -0.00111 0.00215 -0.00103 -0.00006 0.00095 -0.00006 -0.00041 -0.00010 -0.00038 0.00078 -0.00024 -0.00021 -0.00046 -0.00046 0.00054 -0.00020 0.00065 -0.00045 0.00001 -0.00008 -0.00003 0.00000 0.00011 0.00003 0.00005 -0.00004 -0.00006 -0.00002 0.00000 0.00004 0.00032 0.00040 0.00052 0.00026 0.00034 0.00045 -0.00010 -0.00001 -0.00002 0.00008 0.00001 -0.00020 0.00019 -0.00009 -0.00029 0.00010 0.00008 0.00005 0.00004 0.00001 3.71698 3.69066 3.70858 2.58048 2.52845 2.68978 2.69931 2.85579 2.68677 2.85051 2.67320 2.08818 2.07669 2.08818 2.07840 2.08857 2.08855 2.11663 2.02415 2.15578 2.10326 2.10062 2.05089 2.13168 2.07284 2.04182 2.16852 2.07819 2.12141 2.08359 1.92676 1.94961 1.92680 1.89769 1.86302 1.89754 1.89982 1.94222 1.94218 1.90753 1.90767 1.86387 2.01841 2.12730 2.13748 -0.00008 3.14135 -3.14144 0.00002 -3.14109 0.00012 0.00046 -3.14152 3.14122 -0.00017 -0.00033 3.14146 -2.11297 0.00083 2.11447 1.02858 -3.14081 -1.02717 3.14122 -0.00020 0.00001 -3.14142 -0.00092 2.10236 -2.10435 3.14051 -1.03940 1.03708 0.00018 -3.14128 3.14157 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000903 0.000221 0.005201 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.072249e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 5 6 7 8 9 9 9 10 10 10 6 8 11 7 11 6 8 9 7 10 11 12 13 14 15 16 17 1.9667 1.9544 1.962 1.3651 1.3393 1.423 1.4289 1.5115 1.4221 1.5089 1.4137 1.105 1.0991 1.105 1.0998 1.1053 1.1053 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 6 6 8 1 1 5 4 4 6 2 2 5 5 5 5 12 12 13 7 7 7 15 15 16 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 9 9 5 7 7 6 10 10 5 11 11 12 13 14 13 14 14 15 16 17 16 17 17 4 8 8 121.1452 115.9264 123.5194 120.5542 120.3568 117.5274 122.1158 118.878 116.9909 124.1311 119.135 121.425 119.4401 110.3983 111.6503 110.4008 108.7531 106.7491 108.7428 108.8069 111.2947 111.2903 109.3194 109.3278 106.7605 115.6576 121.8478 122.4946 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001 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 11 11 7 7 8 8 9 9 6 6 9 9 6 6 6 8 8 8 1 1 5 5 4 4 4 6 6 6 2 2 5 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 7 7 11 11 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 6 10 3 8 1 7 1 7 2 11 2 11 12 13 14 12 13 14 4 10 4 10 15 16 17 15 16 17 3 4 3 -0.0051 179.991 -179.9897 0.0014 -179.9774 0.0053 0.0236 -179.9937 179.9822 -0.0089 -0.0188 179.9901 -121.0827 0.0246 121.1206 58.9184 -179.9744 -58.8784 179.9848 -0.011 0.0016 -179.9942 -0.0532 120.4674 -120.5814 179.9427 -59.5367 59.4145 0.0056 -179.9849 179.9965 -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|-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 0 337.7935999999999 AuxInfo=1/0/N:9,10,5,7,6,8,11,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:17BrBrBrN2C3C3C3C3CCC3HHHHHH/rB:;;;;s1s5;s4s6;s2s5;s5;s7;s3s4s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.770343 0.000000 6.457057 3.507729 0.000000 4.140835 4.143541 2.600890 0.000000 2.887394 2.889597 4.210954 2.833588 0.000000 1.897725 4.178164 4.570873 2.416534 1.406922 0.000000 2.851081 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0.08772 -0.05397 0.02043 0.00767 -0.04593 -0.02954 0.03889 -0.01487 0.04835 -0.04531 -0.06071 -0.00070 -0.00021 0.00688 0.01408 0.00149 -0.01639 -0.00005 0.01632 0.01215 -0.05420 -0.00417 0.02262 -0.01095 -0.00435 0.04729 0.05297 0.04577 -0.00086 -0.03007 0.02668 0.11878 -0.02635 0.02153 0.04123 0.05163 0.03006 0.05437 0.02472 0.02418 -0.02552 -0.00283 0.03236 0.01324 0.01968 0.00125 -0.00762 0.01436 -0.01259 -0.03405 -0.03368 -0.01738 -0.02309 0.03180 0.00860 0.02196 0.00864 0.02867 -0.03233 -0.01253 0.07150 -0.04161 0.08702 0.01800 -0.05100 -0.08982 -0.14890 0.01181 0.07219 0.14107 0.02572 -0.24666 0.18535 -0.14774 -0.09396 -0.21084 0.58121 0.01212 -0.88248 -0.11421 0.11265 0.50344 -0.61052 -0.58957 0.00730 0.06403 0.04040 0.01603 0.01790 -0.00237 -0.00499 0.00322 -0.00263 -0.00484 0.00294 -0.00051 0.00019 0.00080 0.00055 0.00085 -0.00014 0.00044 0.00016 0.00344 -0.01195 -0.00497 0.00206 0.00249 -0.00216 -0.00100 0.00045 0.01281 0.02010 0.02204 -0.01066 -0.03150 -0.04596 0.02183 0.02262 0.08272 -0.04069 0.00273 0.09019 0.06773 -0.04546 0.06203 -0.04727 0.02286 0.01509 -0.03851 -0.02743 0.04270 -0.02022 0.05618 -0.05333 -0.12451 0.02262 0.01995 0.03964 0.12072 -0.05175 -0.22738 0.06626 -0.03503 -0.04494 -0.21524 0.01858 0.13496 -0.12439 -0.44680 0.95138 0.73026 0.29946 -0.22081 -0.61535 0.54547 1.69168 -0.45530 -0.00337 -0.17860 0.29705 0.69204 0.73181 0.05859 0.13284 -0.08069 0.34671 0.24220 0.41361 0.06329 0.15880 -0.20692 0.20598 -0.15642 0.02416 -0.00135 -0.24541 0.49373 0.08690 0.38419 0.24811 0.12361 -0.15042 -0.35942 -0.15644 -0.01912 -0.31369 0.20883 0.04722 -0.19133 0.00607 -0.34141 -0.07652 0.42595 0.15376 0.31934 1.08874 -0.77939 0.85165 0.35262 0.02009 -1.01266 -0.02525 1.68497 0.52051 -0.28393 -1.09276 0.53029 0.53758 -0.01276 -0.21485 -0.08079 -0.07109 -0.07359 0.01877 0.04466 -0.06203 0.07354 0.08529 0.01481 -0.00999 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21345 0.80277 0.98634 1.33782 1.35144 0.20661 0.47609 0.53927 0.00969 0.02500 0.01896 1.21417 0.80408 1.07251 1.24603 1.35246 0.25635 0.39908 0.53274 0.01779 0.01461 0.01941 1.21486 0.79059 1.10934 1.21906 1.34561 0.26689 0.38307 0.53220 0.01855 0.01216 0.01474 1.15980 0.83017 0.89498 0.74964 0.92650 1.13743 0.86037 -0.11963 0.25783 0.27639 1.17439 0.81394 0.76377 0.28403 0.89824 0.93259 0.75855 -0.35845 -0.07436 0.15828 1.17441 0.81379 0.73025 0.81685 0.80363 0.91956 0.85267 -0.07372 0.11107 0.29958 1.17443 0.81396 0.77443 0.30562 0.88491 0.91131 0.75836 -0.00053 0.00882 0.18444 1.17437 0.81387 0.72851 0.76036 0.84990 0.87743 0.86194 -0.08369 -0.06651 0.27613 1.17413 0.81425 0.71947 0.75065 0.95836 0.86269 0.93536 0.25808 0.11979 0.22607 1.17415 0.81428 0.72292 0.73062 0.90849 0.91427 0.93076 0.17392 0.21699 0.20921 1.17436 0.81399 0.74979 0.64796 0.84395 0.90330 0.83120 0.05648 0.09067 0.24333 0.50406 0.22894 0.50739 0.24308 0.50405 0.22892 0.50568 0.22924 0.50577 0.24161 0.50578 0.24163 -1.8385 2.0075 -0.0424 2.7225 -91.5457 -88.9220 -92.8785 4.0228 -0.0028 0.0828 -0.4303 2.1934 -1.7631 4.0228 -0.0028 0.0828 -57.6076 -7.2258 -3.4479 -23.8190 -13.6515 -1.1205 -19.2382 -8.4639 -1.2652 -0.0524 -2592.9744 -1448.2564 -131.8967 66.7961 -23.1332 82.7577 3.5842 -26.2019 3.6547 -643.2698 -479.7590 -270.2053 0.5563 -7.5336 29.3897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.7935999999999 AuxInfo=1/0/N:9,10,5,7,6,8,11,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:17BrBrBrN2C3C3C3C3CCC3HHHHHH/rB:;;;;s1s5;s4s6;s2s5;s5;s7;s3s4s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.872618 0.000000 6.668113 3.467961 0.000000 4.193112 4.214421 2.814044 0.000000 2.953245 2.929268 4.290106 2.837870 0.000000 1.966746 4.235170 4.706320 2.400172 1.422963 0.000000 2.911328 4.758841 4.123753 1.365054 2.489752 1.422112 0.000000 4.259729 1.954360 2.962305 2.413852 1.428919 2.417565 2.804909 0.000000 3.280821 3.174799 5.512274 4.349126 1.511474 2.585493 3.893134 2.553864 0.000000 3.216058 6.264523 5.230045 2.451494 3.895549 2.589834 1.508913 4.311818 5.175324 0.000000 4.711057 2.949431 1.962012 1.339314 2.454826 2.746348 2.355482 1.413710 3.844392 3.704855 0.000000 4.030284 3.023780 5.674004 4.839677 2.160986 3.308179 4.524804 2.855023 1.105006 5.838646 4.186503 0.000000 2.664752 4.273622 6.421975 4.875623 2.172207 2.707791 4.126506 3.472668 1.099128 5.182469 4.626740 1.791660 0.000000 4.031032 3.023539 5.673698 4.839603 2.161020 3.308419 4.524939 2.854798 1.105009 5.838916 4.186280 1.773653 1.791547 0.000000 4.310640 6.644191 4.999383 2.489176 4.623412 3.464630 2.134565 4.741646 6.014032 1.099803 3.828489 6.629147 6.143580 6.629603 0.000000 3.103378 6.772147 5.934025 3.195417 4.267782 2.924335 2.170245 4.843544 5.407703 1.105324 4.370455 6.216913 5.279517 5.958639 1.798794 0.000000 3.101362 6.771885 5.934760 3.196031 4.267152 2.923498 2.170179 4.843403 5.406805 1.105309 4.370845 5.957548 5.278489 6.216242 1.798874 1.774280 0.000000 0.6626502 0.2332736 0.1729101 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= 125 125 125 125 125 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 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= 13570 LenC2= 2809 LenP2D= 10081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.15D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 125 125 125 125 125 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -364.597504799975 -364.630529014432 -0.033024214457 -364.739099522542 -0.108570508110 -364.751476591489 -0.012377068946 -364.762599222583 -0.011122631095 -364.764572460899 -0.001973238315 -364.764641522796 -0.000069061898 -364.764655088136 -0.000013565339 -364.764656009013 -0.000000920877 -364.764656417201 -0.000000408188 -364.764656425119 -0.000000007918 -364.764656426020 -0.000000000900 -364.764656426060 -0.000000000040 -364.764656426064 -0.000000000004 -364.764656426 14 3.369213570577e+02 -1.841957095101e+03 6.352494132664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078834. IVT= 66959 IEndB= 66959 NGot= 939524096 MDV= 908445388 LenX= 908445388 LenY= 908429322 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.23304402e-01 7.89820937e-01 -1.66649219e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.021979708 0.009059413 -0.000465410 0.018389846 0.014244219 0.000306237 0.045423361 -0.008232447 0.000903491 -0.027837510 0.010332667 -0.000585627 0.000394935 0.004728381 -0.000014949 0.012178765 -0.011575470 0.000280005 0.005346941 -0.004464547 0.000119738 -0.007435628 -0.011987846 -0.000104913 -0.002820610 0.020573691 -0.000133135 -0.009421838 -0.014886618 -0.000142115 -0.014135876 -0.010428593 -0.000223993 0.002512397 -0.000386990 -0.000387559 -0.002007375 -0.004547081 -0.000013129 0.002485066 -0.000369106 0.000494090 0.004319923 0.004101446 0.000077168 -0.002727002 0.001913757 0.000888790 -0.002685689 0.001925124 -0.000998690 0.045423361 0.010682936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.777519810622 -364.777584654705 -0.000064844083 -364.777552370020 0.000032284684 -364.777599909545 -0.000047539525 -364.777600724916 -0.000000815371 -364.777600904415 -0.000000179498 -364.777600924814 -0.000000020400 -364.777600926845 -0.000000002031 -364.777600927019 -0.000000000173 -364.777600927032 -0.000000000013 -364.777600927030 0.000000000002 -364.777600927 11 3.364528584312e+02 -1.827108245028e+03 6.280562454186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078834. IVT= 66959 IEndB= 66959 NGot= 939524096 MDV= 908445388 LenX= 908445388 LenY= 908429322 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= 7875 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 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 -14.035419 -10.012700 -9.994842 -9.990251 -9.986324 -9.977014 -9.918846 -9.908342 -0.916407 -0.809366 -0.798437 -0.759154 -0.740760 -0.711408 -0.673224 -0.647601 -0.576210 -0.563054 -0.499438 -0.454766 -0.424335 -0.411781 -0.395744 -0.395135 -0.386574 -0.380023 -0.367459 -0.355330 -0.347006 -0.318183 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57.374386 80.067903 3.364528584312D+02 PT410.400S 2018-02-15T06:21:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br N C C C C C C C H H H H H H 0.032556 0.070763 0.092924 0.026520 0.649015 -0.448080 0.184250 -0.192304 -0.818868 -0.795604 -0.355032 0.267004 0.249535 0.267025 0.265087 0.252614 0.252593 0.00000 -9.97701 -9.91885 -9.90834 -0.91641 -0.80937 -0.79844 -0.75915 -0.74076 -0.71141 -0.67322 -0.64760 -0.57621 -0.56305 -0.49944 -0.45477 -0.42434 -0.41178 -0.39574 -0.39513 -0.38657 -0.38002 -0.36746 -0.35533 -0.34701 -0.31818 -0.30393 -0.28575 -0.27517 -0.27256 -0.25424 -0.25418 -0.23641 -0.23215 -0.08778 -0.08379 -0.07872 -0.06888 -0.03556 0.01849 0.03174 0.03242 0.03942 0.04561 0.04757 0.04849 0.06289 0.06653 0.07424 0.11223 0.13070 0.13884 0.14768 0.15369 0.15822 0.16829 0.17860 0.19771 0.21680 0.22474 0.25097 0.25247 0.26246 0.26543 0.26909 0.27697 0.29953 0.32132 0.33647 0.34817 0.36053 0.36701 0.37160 0.37725 0.37979 0.38935 0.39359 0.40384 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0.55888 -0.00141 -0.20128 -0.07631 -0.06278 -0.07349 0.01922 0.04078 -0.06551 0.04492 -0.10212 -0.02320 -0.00781 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1.21542 0.79391 0.97940 1.32796 1.35166 0.22392 0.48544 0.55035 0.00917 0.02489 0.01966 1.21616 0.79273 1.07317 1.22961 1.35077 0.27671 0.40397 0.54449 0.01728 0.01244 0.02020 1.21697 0.78179 1.02796 1.27495 1.34648 0.24281 0.44532 0.54788 0.01752 0.01269 0.01625 1.15970 0.83033 0.88620 0.73711 0.92706 1.14874 0.86934 -0.15288 0.27478 0.28195 1.17445 0.81397 0.76413 0.32310 0.88614 0.92574 0.75051 -0.34373 -0.05834 0.17141 1.17452 0.81378 0.73467 0.81238 0.77949 0.90674 0.84199 -0.02831 0.08877 0.28966 1.17446 0.81399 0.77312 0.32570 0.87490 0.90635 0.76219 -0.00107 0.00258 0.18646 1.17449 0.81385 0.73446 0.75617 0.82658 0.86347 0.84582 -0.04189 -0.06128 0.27073 1.17417 0.81426 0.72141 0.74874 0.95963 0.84443 0.93664 0.24618 0.11640 0.22139 1.17417 0.81429 0.72411 0.73157 0.90277 0.90713 0.93130 0.16906 0.20581 0.21033 1.17443 0.81409 0.74420 0.67448 0.83004 0.88048 0.82093 0.06613 0.12132 0.23188 0.50345 0.22953 0.50708 0.24861 0.50345 0.22954 0.50703 0.23077 0.50433 0.24283 0.50434 0.24286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br N C C C C C C C H H H H H H 0.018231 0.062470 0.069377 0.037661 0.592613 -0.413693 0.181330 -0.182411 -0.783255 -0.770533 -0.357977 0.267017 0.244311 0.267012 0.262203 0.252838 0.252805 0.00000 -8.03190655e-01 7.33879919e-01 -1.80163813e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0415 1.8653 -0.0458 2.7657 -92.2410 -89.3618 -93.4085 4.4687 -0.0099 0.0907 -0.5706 2.3087 -1.7381 4.4687 -0.0099 0.0907 -62.6387 -10.1599 -3.5262 -27.2555 -15.4845 -1.1135 -21.5972 -9.9748 -1.3171 -0.0496 -2738.1251 -1464.8460 -133.3042 68.3675 -24.3386 96.2274 3.9463 -28.1378 3.8457 -676.5038 -509.9689 -272.2142 0.5023 -8.2480 31.6182 0 -364.7776009 3.478E-9 4.185E-4 -0.4242084,1.7164269,-1.2922185,3.3224045,-0.0073959,0.0674701 C01 [X(C7H6Br3N1)] -0.8031907 0.7338799 -0.0180164 @ 0.000038237 -0.000020049 -0.000001665 -0.000530038 -0.000171000 -0.000010590 0.000015152 -0.000174494 0.000003457 0.001193160 0.000745536 0.000020522 0.000519775 -0.000108504 0.000013622 -0.000022964 -0.000211394 -0.000004416 -0.001306429 -0.000005923 -0.000018735 0.000319565 0.001332013 0.000006417 -0.000002172 -0.000491943 0.000004778 0.000411228 0.000314439 0.000003622 -0.000738403 -0.001242175 -0.000011557 -0.000032931 0.000064132 -0.000027863 0.000148747 0.000136486 0.000002308 -0.000027622 0.000063032 0.000017513 -0.000131952 -0.000093437 -0.000001727 0.000074244 -0.000067263 0.000007809 0.000072403 -0.000069457 -0.000003495 337.7935999999999 AuxInfo=1/0/N:9,10,5,7,6,8,11,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:17BrBrBrN2C3C3C3C3CCC3HHHHHH/rB:;;;;s1s5;s4s6;s2s5;s5;s7;s3s4s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000253291 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6Br3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.7935999999999 0 1 AuxInfo=1/0/N:9,10,5,7,6,8,11,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:17BrBrBrN2C3C3C3C3CCC3HHHHHH/rB:;;;;s1s5;s4s6;s2s5;s5;s7;s3s4s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4530.inp" -scrdir="/scratch/" chk=000253291-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 000253291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 79 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 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 3 3 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| 0.001399 0.000424 0.005941 0.002034 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.401789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.8215318795 125 273 125 38 38 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 0 337.7935999999999 AuxInfo=1/0/N:9,10,5,7,6,8,11,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:17BrBrBrN2C3C3C3C3CCC3HHHHHH/rB:;;;;s1s5;s4s6;s2s5;s5;s7;s3s4s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.872619 0.000000 6.668114 3.467961 0.000000 4.193113 4.214421 2.814045 0.000000 2.953245 2.929269 4.290107 2.837870 0.000000 1.966747 4.235170 4.706320 2.400172 1.422964 0.000000 2.911329 4.758841 4.123753 1.365054 2.489752 1.422113 0.000000 4.259730 1.954359 2.962305 2.413853 1.428920 2.417565 2.804909 0.000000 3.280821 3.174800 5.512274 4.349126 1.511474 2.585493 3.893134 2.553864 0.000000 3.216058 6.264523 5.230045 2.451494 3.895549 2.589833 1.508913 4.311818 5.175324 0.000000 4.711057 2.949431 1.962013 1.339314 2.454826 2.746347 2.355482 1.413709 3.844391 3.704854 0.000000 4.030284 3.023781 5.674005 4.839677 2.160986 3.308179 4.524805 2.855024 1.105006 5.838646 4.186503 0.000000 2.664752 4.273622 6.421976 4.875624 2.172206 2.707791 4.126507 3.472668 1.099127 5.182468 4.626740 1.791660 0.000000 4.031033 3.023539 5.673699 4.839603 2.161020 3.308420 4.524939 2.854798 1.105009 5.838916 4.186279 1.773652 1.791547 0.000000 4.310640 6.644190 4.999383 2.489176 4.623412 3.464629 2.134565 4.741646 6.014031 1.099803 3.828488 6.629147 6.143579 6.629603 0.000000 3.103378 6.772147 5.934025 3.195417 4.267782 2.924335 2.170245 4.843545 5.407703 1.105323 4.370455 6.216913 5.279517 5.958639 1.798793 0.000000 3.101362 6.771885 5.934761 3.196031 4.267152 2.923498 2.170179 4.843404 5.406804 1.105310 4.370845 5.957548 5.278489 6.216242 1.798875 1.774280 0.000000 C7H6Br3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.7935999999999 AuxInfo=1/0/N:9,10,5,7,6,8,11,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,11.2/rA:17BrBrBrN2C3C3C3C3CCC3HHHHHH/rB:;;;;s1s5;s4s6;s2s5;s5;s7;s3s4s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.6626502 0.2332736 0.1729101 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= 13570 LenC2= 2809 LenP2D= 10081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.15D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 125 125 125 125 125 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -364.622259519598 -364.637630754206 -0.015371234608 -364.730876347968 -0.093245593762 -364.157659730207 0.573216617761 -364.713960064431 -0.556300334224 -364.777059806795 -0.063099742364 -364.777485858673 -0.000426051878 -364.777578122940 -0.000092264267 -364.777593170065 -0.000015047125 -364.777596114321 -0.000002944256 -364.777596230999 -0.000000116677 -364.777596241591 -0.000000010592 -364.777596242038 -0.000000000448 -364.777596242101 -0.000000000062 -364.777596242102 -0.000000000002 -364.777596242 15 3.364525435292e+02 -1.827107333703e+03 6.280556620521e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079034. IVT= 67159 IEndB= 67159 NGot= 939524096 MDV= 908445188 LenX= 908445188 LenY= 908429122 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= 7875 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= 939523797 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32034314. 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= 7875 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= 6.12D-15 1.85D-09 XBig12= 4.39D+02 9.86D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.12D-15 1.85D-09 XBig12= 1.29D+02 2.10D+00. 51 vectors produced by pass 2 Test12= 6.12D-15 1.85D-09 XBig12= 1.44D+00 2.23D-01. 51 vectors produced by pass 3 Test12= 6.12D-15 1.85D-09 XBig12= 1.91D-03 5.55D-03. 41 vectors produced by pass 4 Test12= 6.12D-15 1.85D-09 XBig12= 3.17D-07 5.85D-05. 9 vectors produced by pass 5 Test12= 6.12D-15 1.85D-09 XBig12= 7.44D-11 8.69D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.85D-09 XBig12= 7.02D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 256 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.965 4.932 143.162 -0.003 -0.002 55.794 393.571 12.982 266.659 -0.007 -0.009 83.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.500S 2018-02-15T06:24:02.000+01:00 -14.03544 -10.01272 -9.99485 -9.99026 -9.98634 -9.97702 -9.91885 -9.90835 -0.91642 -0.80937 -0.79845 -0.75917 -0.74076 -0.71142 -0.67323 -0.64761 -0.57622 -0.56306 -0.49945 -0.45477 -0.42435 -0.41179 -0.39575 -0.39514 -0.38658 -0.38003 -0.36747 -0.35534 -0.34702 -0.31819 -0.30393 -0.28576 -0.27518 -0.27257 -0.25424 -0.25419 -0.23643 -0.23216 -0.08779 -0.08381 -0.07872 -0.06889 -0.03556 0.01851 0.03174 0.03240 0.03945 0.04562 0.04759 0.04849 0.06293 0.06654 0.07426 0.11221 0.13070 0.13885 0.14768 0.15370 0.15822 0.16828 0.17859 0.19771 0.21680 0.22479 0.25098 0.25246 0.26247 0.26542 0.26906 0.27680 0.29955 0.32132 0.33652 0.34819 0.36057 0.36701 0.37160 0.37729 0.37980 0.38935 0.39362 0.40380 0.42515 0.42694 0.44481 0.44883 0.45701 0.46369 0.48932 0.50114 0.50845 0.52498 0.55093 0.56538 0.65023 0.65339 0.68257 0.72772 0.77791 0.79813 0.88246 0.91633 0.93621 0.99933 1.02286 1.04285 1.04369 1.06234 1.06394 1.11667 1.14305 1.21268 1.28621 1.38680 7.15056 8.25640 8.81109 22.27491 22.48601 22.53912 22.60574 22.62900 22.63537 22.71964 31.50540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Br N C C C C C C C H H H H H H 0.018197 0.062505 0.069339 0.037751 0.592652 -0.413480 0.181039 -0.182358 -0.783317 -0.770496 -0.358064 0.267034 0.244320 0.267027 0.262194 0.252845 0.252811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br N C C C C C C C 0.018197 0.062505 0.069339 0.037751 0.592652 -0.413480 0.181039 -0.182358 -0.004936 -0.002646 -0.358064 0.00000 -9.16981672e-01 5.85749407e-01 1.05010107e-04 2.11964943e+02 4.93181644e+00 1.43162368e+02 -3.07710170e-03 -2.11551768e-03 5.57943731e+01 -0.0006 -0.0003 -0.0003 2.0666 5.7848 7.2259 45.7579 73.9563 128.3548 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 45.6851 73.9452 128.3546 138.2428 148.2037 153.4246 175.3780 201.2694 236.7238 275.8577 276.2679 302.9675 342.7829 411.1123 526.6216 534.1756 555.7163 595.2810 610.4719 733.6116 814.2805 922.4186 999.9457 1005.6339 1035.6247 1037.3624 1046.2841 1235.7618 1298.6862 1324.3388 1355.6499 1399.0100 1402.6371 1445.8631 1460.7858 1463.2162 1467.0025 1495.1798 1531.1048 2992.9365 2996.1848 3070.8710 3072.9526 3128.4272 3128.7236 7.2620 4.2288 61.0881 1.1426 27.3491 2.1741 1.1895 61.6109 4.4699 7.0666 6.0282 3.3835 6.6220 5.3428 6.3091 4.1806 4.9995 6.2760 5.7074 5.9464 8.7657 4.6001 1.6715 6.5337 1.6827 1.5209 1.5311 6.8611 6.8419 8.6862 5.7752 1.2935 1.1864 1.4026 1.1515 1.0447 1.0431 3.3074 6.0286 1.0380 1.0387 1.0969 1.0970 1.0980 1.0991 0.0089 0.0136 0.5930 0.0129 0.3539 0.0302 0.0216 1.4705 0.1476 0.3168 0.2711 0.1830 0.4584 0.5320 1.0309 0.7028 0.9097 1.3103 1.2532 1.8855 3.4244 2.3061 0.9847 3.8930 1.0633 0.9643 0.9875 6.1732 6.7988 8.9759 6.2533 1.4916 1.3752 1.7276 1.4478 1.3178 1.3226 4.3564 8.3268 5.4783 5.4940 6.0943 6.1034 6.3314 6.3389 0.0760 0.1990 0.2046 2.0937 0.0267 3.1780 0.2253 0.2304 3.3209 1.9701 0.0295 9.3969 0.0733 20.6023 1.4409 1.6562 0.1125 0.0100 23.1744 0.9785 52.4456 4.2295 108.5591 58.9071 6.3728 7.4052 3.0294 219.0844 20.2327 15.2883 65.4571 49.3296 13.6746 76.7058 23.7000 18.5778 14.0332 10.3768 16.4142 7.3310 4.3745 9.0152 7.2110 2.8423 9.8567 35 35 35 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.40 0.00 0.00 -0.07 -0.03 0.04 0.08 0.00 0.00 0.12 0.03 -0.04 0.08 0.00 0.00 -0.55 -0.01 -0.14 -0.40 0.01 0.14 -0.40 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.37 0.00 0.00 0.02 0.00 0.00 -0.06 0.27 -0.04 -0.26 0.00 0.00 -0.69 -0.27 0.04 -0.26 0.00 0.00 -0.03 0.08 0.00 0.07 -0.08 0.00 0.07 0.15 -0.01 0.00 -0.26 0.55 0.00 -0.03 -0.60 0.00 0.11 0.09 0.00 0.10 0.02 0.00 0.12 0.02 0.00 0.12 0.04 0.00 0.14 0.08 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