Gaussian 09 GINC-KIMIK2035 CBGUSER 000182852 EM64L-G09RevD.01 16-Oct-2017 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 237.9944999999999 0 1 AuxInfo=1/0/N:13,9,7,10,12,6,11,8,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19BrO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s8;s1s9s10;s2s6;s12;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28909.inp" -scrdir="/scratch/" chk=000182852.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 000182852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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 R19 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 12 13 13 13 11 12 5 5 8 7 9 12 8 14 10 11 15 11 16 13 17 18 19 1.9006 1.2106 1.2172 1.2189 1.4847 1.4034 1.4007 1.5064 1.4004 1.1036 1.4041 1.4006 1.0946 1.3952 1.0997 1.4973 1.0983 1.0982 1.1042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 4 7 7 9 6 6 8 5 5 7 6 6 11 8 8 11 1 1 9 2 2 6 12 12 12 17 17 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 8 8 9 12 12 8 14 14 7 10 10 11 15 15 11 16 16 9 10 10 6 13 13 17 18 19 18 19 19 125.4587 117.3994 117.1419 119.9443 117.4029 122.6528 119.3329 120.1237 120.5434 119.5148 119.0384 121.4469 119.6821 120.5076 119.8103 118.2248 119.9118 121.8634 119.3572 119.2737 121.3691 120.0882 122.1025 117.8093 112.326 112.3524 110.5154 108.074 106.6192 106.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 4 4 9 9 12 12 7 7 12 12 7 7 9 9 6 6 14 14 5 5 7 7 6 6 15 15 8 8 16 16 2 2 2 6 6 6 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 10 7 10 8 14 8 14 11 15 11 15 2 13 2 13 5 10 5 10 11 16 11 16 1 10 1 10 1 9 1 9 17 18 19 17 18 19 0.0337 -179.9721 -179.9407 0.0536 0.0058 179.9981 -179.9943 -0.0021 -0.0002 -179.991 -180.0 0.0092 -0.0987 179.9187 179.9011 -0.0815 179.986 -0.0081 -0.0062 179.9997 -179.9897 0.003 0.0044 179.9971 -179.9967 -0.0035 -0.0058 179.9874 179.9946 0.0014 0.0021 -179.9911 -118.7871 119.1063 0.1462 61.1951 -60.9115 -179.8716 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 114 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 19 19 19 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= 4005 NPrTT= 20577 LenC2= 3755 LenP2D= 13275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 5.39D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00572 0.00682 0.00757 0.00802 0.01615 0.01652 0.02052 0.02060 0.02071 0.02080 0.02091 0.02107 0.02122 0.07166 0.07457 0.09613 0.15406 0.15744 0.16000 0.16000 0.16003 0.16017 0.18292 0.18558 0.23513 0.23553 0.24642 0.24989 0.25000 0.25000 0.25001 0.25533 0.26208 0.30337 0.32337 0.33078 0.33357 0.33498 0.33758 0.33877 0.34025 0.34330 0.41403 0.41826 0.45236 0.45301 0.45925 0.47632 0.68392 0.96258 0.99078 RFO step: Lambda=-6.83676492D-06. 1 2 3 0.00148689 0.00000378 0.00000000 0.00000294 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.69500 2.38451 2.43196 2.43637 2.82644 2.67936 2.68193 2.86283 2.65170 2.06691 2.66929 2.66536 2.06577 2.65720 2.06469 2.87519 2.09021 2.09015 2.07784 2.17735 2.05349 2.05234 2.09114 2.06104 2.13101 2.06949 2.09348 2.12022 2.07749 2.05891 2.14678 2.08851 2.10622 2.08845 2.04687 2.09382 2.14249 2.08058 2.07903 2.12358 2.08868 2.11929 2.07521 1.93825 1.93850 1.90311 1.87637 1.90340 1.90358 0.00017 -3.14146 3.14135 -0.00028 0.00007 3.14155 -3.14149 0.00000 -0.00003 -3.14159 3.14152 -0.00004 -0.00136 -3.14146 3.14027 0.00018 3.14147 -0.00008 -0.00001 -3.14156 -3.14150 0.00002 0.00005 3.14157 -3.14156 0.00000 0.00000 3.14156 3.14155 -0.00001 0.00003 -3.14153 -2.09563 2.10037 0.00218 1.04443 -1.04275 -3.14094 0.00010 0.00014 0.00012 0.00021 -0.00056 0.00000 0.00003 -0.00020 0.00042 -0.00009 0.00045 0.00020 0.00005 0.00010 -0.00005 0.00001 0.00006 0.00007 0.00021 -0.00090 0.00046 0.00043 -0.00002 0.00011 -0.00010 0.00032 -0.00012 -0.00020 0.00027 0.00033 -0.00060 0.00009 -0.00008 -0.00001 0.00040 -0.00023 -0.00017 0.00009 0.00011 -0.00019 0.00002 -0.00001 -0.00001 0.00016 0.00019 -0.00001 -0.00010 -0.00012 -0.00013 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 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 0.00003 -0.00008 -0.00003 0.00008 -0.00003 0.00002 -0.00047 0.00018 0.00036 0.00037 -0.00117 -0.00006 -0.00005 -0.00051 -0.00003 0.00005 0.00008 -0.00016 -0.00004 -0.00015 -0.00001 -0.00021 -0.00009 -0.00009 -0.00015 -0.00005 0.00006 0.00000 0.00000 0.00013 -0.00013 -0.00003 -0.00002 0.00004 -0.00007 0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00018 -0.00002 0.00020 -0.00012 -0.00008 0.00020 0.00002 -0.00041 0.00039 0.00005 0.00004 -0.00011 0.00008 -0.00003 -0.00003 -0.00021 -0.00022 0.00023 0.00022 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00007 0.00006 -0.00005 0.00007 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00011 -0.00006 0.00003 -0.00002 -0.00018 -0.00009 0.00040 0.00047 0.00066 0.00077 -0.00258 -0.00002 0.00005 -0.00108 0.00097 -0.00027 0.00116 0.00034 0.00013 0.00013 -0.00018 -0.00007 0.00016 0.00019 0.00054 -0.00403 0.00208 0.00194 -0.00018 0.00065 -0.00048 0.00139 -0.00048 -0.00091 0.00109 0.00134 -0.00242 0.00019 -0.00035 0.00016 0.00171 -0.00117 -0.00054 0.00029 0.00040 -0.00069 0.00003 -0.00035 0.00033 0.00110 0.00133 -0.00052 -0.00009 -0.00091 -0.00097 0.00063 0.00068 -0.00062 -0.00057 -0.00013 0.00009 -0.00028 -0.00006 0.00014 0.00000 0.00029 0.00015 0.00392 -0.00288 0.00377 -0.00303 0.00014 0.00009 -0.00008 -0.00014 -0.00010 -0.00001 -0.00005 0.00004 -0.00012 -0.00009 0.00002 0.00005 0.00007 0.00005 -0.00002 -0.00005 -0.00282 -0.00431 -0.00360 0.00411 0.00262 0.00332 -0.00007 0.00066 0.00103 0.00114 -0.00375 -0.00008 0.00000 -0.00158 0.00093 -0.00022 0.00125 0.00017 0.00009 -0.00001 -0.00019 -0.00027 0.00006 0.00010 0.00040 -0.00408 0.00214 0.00194 -0.00018 0.00078 -0.00060 0.00136 -0.00050 -0.00086 0.00102 0.00134 -0.00236 0.00014 -0.00034 0.00020 0.00153 -0.00120 -0.00034 0.00018 0.00032 -0.00050 0.00004 -0.00076 0.00072 0.00115 0.00137 -0.00062 -0.00001 -0.00094 -0.00100 0.00042 0.00046 -0.00039 -0.00035 -0.00013 0.00007 -0.00027 -0.00006 0.00013 0.00001 0.00027 0.00014 0.00386 -0.00282 0.00372 -0.00296 0.00014 0.00009 -0.00007 -0.00012 -0.00009 -0.00001 -0.00004 0.00004 -0.00010 -0.00008 0.00002 0.00004 0.00006 0.00004 -0.00003 -0.00005 -0.00271 -0.00437 -0.00357 0.00409 0.00244 0.00323 3.69493 2.38516 2.43299 2.43751 2.82269 2.67929 2.68193 2.86125 2.65264 2.06668 2.67054 2.66553 2.06586 2.65719 2.06450 2.87492 2.09027 2.09025 2.07824 2.17327 2.05563 2.05428 2.09096 2.06182 2.13040 2.07085 2.09298 2.11935 2.07851 2.06025 2.14442 2.08865 2.10588 2.08865 2.04840 2.09263 2.14215 2.08075 2.07935 2.12308 2.08871 2.11853 2.07593 1.93939 1.93987 1.90249 1.87636 1.90246 1.90258 0.00058 -3.14100 3.14095 -0.00063 -0.00007 -3.14156 3.14143 -0.00006 0.00010 -3.14158 -3.14139 0.00011 0.00249 3.13891 -3.13919 -0.00278 -3.14158 0.00001 -0.00008 3.14150 -3.14159 0.00001 0.00001 -3.14157 3.14152 -0.00009 0.00002 -3.14159 -3.14158 0.00003 0.00000 -3.14157 -2.09835 2.09601 -0.00139 1.04852 -1.04031 -3.13771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000895 0.000195 0.006566 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.626276e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 12 13 13 13 11 12 5 5 8 7 9 12 8 14 10 11 15 11 16 13 17 18 19 1.9553 1.2618 1.2869 1.2893 1.4957 1.4179 1.4192 1.5149 1.4032 1.0938 1.4125 1.4104 1.0932 1.4061 1.0926 1.5215 1.1061 1.1061 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 4 7 7 9 6 6 8 5 5 7 6 6 11 8 8 11 1 1 9 2 2 6 12 12 12 17 17 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 8 8 9 12 12 8 14 14 7 10 10 11 15 15 11 16 16 9 10 10 6 13 13 17 18 19 18 19 19 124.7532 117.6564 117.5904 119.8135 118.0889 122.0976 118.5729 119.9476 121.4795 119.0314 117.967 123.0016 119.6628 120.6778 119.6594 117.277 119.9672 122.7558 119.2083 119.1196 121.6721 119.6724 121.4267 118.9009 111.0534 111.0679 109.0404 107.5082 109.0567 109.0672 -DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D32 D33 D34 D35 D36 D37 3 3 4 4 9 9 12 12 7 7 12 12 7 7 9 9 6 6 14 14 5 5 7 7 6 6 15 15 8 8 16 16 2 2 2 6 6 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 7 10 7 10 8 14 8 14 11 15 11 15 2 13 2 13 5 10 5 10 11 16 11 16 1 10 1 10 1 9 1 9 17 18 19 17 18 0.0095 -179.9927 179.9859 -0.0163 0.0038 -180.0023 180.006 -0.0001 -0.0016 -179.9997 -180.0039 -0.002 -0.0782 180.0078 -180.0759 0.0101 -180.0069 -0.0046 -0.0007 180.0016 -179.9948 0.001 0.0029 -180.0012 180.0018 -0.0001 -0.0001 -180.0019 -180.0024 -0.0005 0.0019 -179.9963 -120.0709 120.3424 0.1247 59.8415 -59.7452 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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3.524309 4.662958 5.915876 4.088111 6.304478 5.496865 2.148363 1.099543 4.769697 3.732699 7.388627 1.796279 1.796369 0.000000 0.5775057 0.4105677 0.2403332 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= 142 142 142 142 142 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4005 NPrTT= 20577 LenC2= 3747 LenP2D= 13208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.07D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 142 142 142 142 142 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -601.081439754957 -600.504316629311 0.577123125646 -599.018093857808 1.486222771504 -601.226856019270 -2.208762161462 -601.370287284507 -0.143431265237 -601.326130085603 0.044157198904 -601.394914037836 -0.068783952233 -601.422347129563 -0.027433091727 -601.422718003558 -0.000370873995 -601.422901920514 -0.000183916956 -601.422905192469 -0.000003271955 -601.422905834800 -0.000000642331 -601.422906617540 -0.000000782740 -601.422907462384 -0.000000844844 -601.422907725497 -0.000000263113 -601.422907747946 -0.000000022449 -601.422907748799 -0.000000000854 -601.422907748953 -0.000000000153 -601.422907748957 -0.000000000004 -601.422907749 19 5.908009274075e+02 -2.827738128733e+03 9.218045819338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.50782558e+00 1.42655902e+00 8.78579482e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.000179265 0.020652005 -0.000001753 0.002181515 -0.076811946 -0.000097278 -0.006779718 -0.096692493 -0.000064217 0.081283049 0.053132536 0.000078873 -0.059678348 0.035850944 0.000007278 -0.001689894 -0.004665742 0.000004694 0.009776266 -0.015313949 0.000002812 -0.014983378 0.004558264 -0.000024317 -0.008449429 0.008183094 0.000015072 0.015717138 0.003034833 0.000007565 -0.001520910 -0.006549800 -0.000003053 0.000798168 0.062917180 0.000067706 -0.020787528 0.001058800 0.000033308 -0.000826442 0.006082611 -0.000006499 0.000978087 -0.000040488 -0.000007253 -0.003471552 -0.002528090 -0.000001401 0.001945528 0.004490517 -0.003331631 0.001959183 0.004508827 0.003333251 0.003369000 -0.001867103 -0.000013159 0.096692493 0.024983538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.441092386819 -601.441131824930 -0.000039438111 -601.441111074093 0.000020750837 -601.441155493374 -0.000044419281 -601.441157746797 -0.000002253423 -601.441157746841 -0.000000000044 -601.441157855517 -0.000000108676 -601.441157879459 -0.000000023942 -601.441157880157 -0.000000000698 -601.441157880203 -0.000000000046 -601.441157880198 0.000000000006 -601.441157880220 -0.000000000023 -601.441157880 12 5.899245444263e+02 -2.804288629945e+03 9.106966298398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 939524096 MDV= 886433490 LenX= 886433490 LenY= 886412600 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= 10296 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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 V -18.819676 -18.819331 -18.784584 -14.229960 -10.023003 -10.006973 -10.003225 -9.970036 -9.969806 -9.969236 -9.960837 -9.925001 -1.129703 -0.980791 -0.975297 -0.853598 -0.794886 -0.768116 -0.722467 -0.702395 -0.668838 -0.615782 -0.566592 -0.527887 -0.502437 -0.487595 -0.484058 -0.483236 -0.449614 -0.443008 -0.427365 -0.420634 -0.394418 -0.388301 -0.383804 -0.374918 -0.354650 -0.347144 -0.313589 -0.288131 -0.285565 -0.284221 -0.273940 -0.257958 -0.256950 -0.232443 -0.157499 -0.130083 -0.079514 -0.077911 -0.041335 0.021185 0.033981 0.037809 0.045126 0.065385 0.077958 0.096881 0.109102 0.115462 0.121762 0.140412 0.148650 0.159805 0.167512 0.175288 0.195859 0.207679 0.225763 0.228085 0.235749 0.247201 0.262448 0.282850 0.286150 0.292980 0.308062 0.309127 0.316590 0.323541 0.346372 0.348227 0.359055 0.374871 0.375027 0.390204 0.405928 0.409703 0.417096 0.445297 0.448356 0.455194 0.463931 0.503587 0.516682 0.527025 0.531029 0.558078 0.563909 0.580612 0.615560 0.626480 0.657409 0.671736 0.677663 0.698089 0.719104 0.735149 0.779627 0.806457 0.832877 0.865230 0.875545 0.891081 0.939409 0.975517 0.989149 1.026118 1.033709 1.038280 1.083600 1.094613 1.195818 1.248440 1.314060 1.349526 1.388347 1.533125 1.628025 1.733309 7.666033 22.227147 22.463361 22.495795 22.557172 22.592525 22.628859 22.657280 22.730144 31.321535 41.430890 41.508105 41.537846 29.116579 29.116686 29.116983 22.046802 15.956652 15.956547 15.954187 15.953237 15.953245 15.953995 15.952901 15.954479 2.504049 2.626867 2.820521 1.494173 1.091529 1.670512 1.435806 1.502425 1.941342 1.577385 1.823934 1.910917 1.532230 1.706089 1.820791 1.660348 2.328739 1.447180 1.053062 1.161165 1.746310 1.024566 1.551108 1.321186 1.590951 1.472775 1.098226 2.054230 0.836635 1.790017 2.317475 1.072739 2.586433 2.358266 2.404698 1.799806 1.729752 1.519370 1.914640 0.586990 0.367816 0.561834 2.552778 1.742449 1.275113 1.218779 1.366389 1.417936 2.060169 1.710697 1.109778 1.396702 2.336571 1.842265 1.673896 2.270781 1.144456 1.463960 1.530397 1.291263 1.607483 1.537926 1.346824 1.737141 1.636248 1.410814 1.461925 2.273830 1.412310 1.961745 2.118241 2.269127 1.590741 2.128451 1.349171 1.731010 2.348873 1.381665 2.332607 2.214835 1.314226 2.419417 2.309572 1.993199 2.438921 2.956303 2.830203 2.401896 2.089530 1.978575 2.646490 2.352321 2.494553 2.403262 2.306426 2.647509 2.450026 2.276922 2.486391 2.444874 2.803345 2.822889 2.840664 2.865346 2.937123 2.888881 2.521046 3.101449 2.759603 2.975096 2.605108 2.669798 2.746731 3.900263 2.952687 4.873753 5.131237 5.359403 3.431005 57.406304 57.408798 57.400561 57.406871 57.389095 57.389873 57.397520 57.382630 80.066759 105.851406 105.844883 105.838133 5.899245444263D+02 PT713.700S 2017-10-16T14:25:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O N C C C C C C C C H H H H H H 0.056947 -0.167551 -0.163363 -0.172465 0.034949 0.338614 -0.499482 0.372333 -0.270086 -0.331141 -0.205330 0.151710 -0.815397 0.326757 0.271600 0.305781 0.247770 0.247691 0.270665 0.00000 -10.00697 -10.00323 -9.97004 -9.96981 -9.96924 -9.96084 -9.92500 -1.12970 -0.98079 -0.97530 -0.85360 -0.79489 -0.76812 -0.72247 -0.70239 -0.66884 -0.61578 -0.56659 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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|V -18.81968 -18.81933 -18.78458 -14.22996 -10.02300 -10.00697 -10.00323 -9.97004 -9.96981 -9.96924 -9.96084 -9.92500 -1.12970 -0.98079 -0.97530 -0.85360 -0.79489 -0.76812 -0.72247 -0.70239 -0.66884 -0.61578 -0.56659 -0.52789 -0.50244 -0.48759 -0.48406 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0.06108 0.21574 -0.12782 -0.21137 0.10385 0.00404 0.00091 -0.01993 1.03887 -0.55804 -0.53360 -0.07265 0.67300 -0.05732 -0.21079 0.01097 0.05620 0.04994 0.05153 0.01297 -0.00032 -0.00102 -0.00919 0.00649 0.00041 0.00413 0.00388 -0.00009 0.00060 0.00230 -0.00130 -0.00001 0.00006 0.00007 0.00015 -0.00057 0.00186 0.00070 0.00040 -0.00110 0.00012 0.00060 0.00288 -0.00193 0.00630 -0.00019 -0.00939 -0.00789 0.00240 -0.00276 0.00564 -0.00064 -0.00828 -0.02077 -0.01622 -0.03945 0.00000 -0.00799 0.02095 0.00106 -0.00697 0.00011 0.00200 0.09562 -0.00005 -0.05855 -0.11041 -0.09167 -0.00007 0.00000 -0.00005 -0.00011 -0.00007 -0.01090 -0.00001 0.00444 -0.02543 0.00002 -0.00035 0.00018 -0.05371 -0.00049 -0.20458 -0.00043 0.09504 0.26681 0.00070 -0.51640 0.63326 -0.73857 0.59678 0.46182 0.30113 0.00101 -1.10885 0.33188 0.94035 -0.42258 -0.06536 0.00021 -0.05980 -0.33499 -0.00015 0.41972 0.76025 0.00753 0.04927 -0.71800 0.00774 0.27401 0.71248 0.00114 -0.32951 -0.63328 -0.21584 -0.01332 0.57632 -0.00172 1.05851 -0.29991 -0.01539 -1.12694 0.13405 0.00111 -0.50283 0.08509 0.00016 -0.02400 -0.14510 0.06502 -0.18875 0.40771 0.22646 -0.00058 -0.17372 0.10012 0.17992 0.00033 -0.00181 -0.21716 0.18613 -0.55681 -0.49443 -0.98636 -0.99422 0.44045 -0.16144 0.70240 -0.05259 0.00030 -0.21142 -2.17758 1.43398 0.74259 0.31885 -1.18939 0.07502 0.36072 0.00127 -0.12037 -0.13316 -0.38715 -0.04632 0.03014 0.00820 0.08982 -0.09840 -0.04538 -0.07064 -0.05283 -0.00715 -0.00171 -0.01215 0.00673 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|19 H 1S|2S 1.21604 0.79124 1.38163 0.91317 1.36026 0.53325 0.15961 0.54751 0.02326 0.00737 0.01707 1.13257 0.85912 0.97973 0.87038 1.35675 1.06226 0.93828 0.44822 0.20701 0.34682 1.13278 0.85879 0.99409 0.92987 1.37536 0.87557 1.03104 0.44539 0.17758 0.36244 1.13277 0.85881 0.99285 0.93009 1.02360 1.22526 1.03484 0.25890 0.36855 0.36685 1.15967 0.83046 0.89572 0.64470 0.98786 0.95806 0.96087 0.14713 0.08073 0.30989 1.17440 0.81388 0.75707 0.46904 0.91020 0.90901 0.77562 -0.09629 -0.27890 0.23417 1.17437 0.81392 0.75513 0.60526 0.90510 0.98960 0.71885 0.13572 0.19622 0.18182 1.17441 0.81393 0.76917 0.36719 0.82542 0.90519 0.83889 -0.11405 -0.20694 0.23021 1.17439 0.81389 0.75550 0.58489 0.94135 0.92557 0.74246 0.10458 0.01585 0.21071 1.17438 0.81397 0.75801 0.56355 0.96228 0.91103 0.74335 0.15153 0.05685 0.18754 1.17451 0.81395 0.74443 0.69458 0.94561 0.77584 0.81118 0.00339 -0.04119 0.27009 1.17466 0.81384 0.79516 0.34260 0.92789 0.86167 0.65912 0.05792 0.05415 0.17083 1.17418 0.81428 0.72570 0.72547 0.88552 0.93527 0.92288 0.17812 0.22787 0.19539 0.49814 0.16850 0.51187 0.21655 0.50128 0.18673 0.50353 0.25250 0.50357 0.25256 0.50474 0.22376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O N C C C C C C C C H H H H H H 0.049586 -0.201135 -0.182903 -0.192517 0.024888 0.331794 -0.476005 0.396584 -0.269181 -0.322490 -0.192384 0.142159 -0.784676 0.333362 0.271575 0.311997 0.243976 0.243869 0.271502 0.00000 -1.58405844e+00 1.50322838e+00 8.59612393e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0263 3.8208 0.0022 5.5506 -87.8758 -94.4109 -83.3474 -1.7197 -0.0028 -0.0054 0.6689 -5.8662 5.1973 -1.7197 -0.0028 -0.0054 -71.0064 -77.8030 -0.0264 12.7189 -1.3986 0.0071 5.9089 -42.3962 0.0069 0.0128 -2270.6796 -2090.7446 -95.9157 8.2943 0.0265 -30.0787 -0.0783 0.0426 -0.0534 -788.2599 -368.9728 -374.9677 -0.0604 -0.0292 -9.2794 0 -601.4411579 3.898E-9 4.035E-4 0.4972894,-4.3613841,3.8640947,-1.278592,-0.0021121,-0.0039952 C01 [X(C8H6Br1N1O3)] -1.5840584 1.5032284 0.0008596 @ -0.000005750 0.000097589 -0.000001061 -0.000007852 -0.000144405 0.000063453 0.000552303 -0.000140523 0.000018639 0.000470313 -0.000347795 0.000019063 -0.001519578 0.000745068 -0.000055489 -0.000274580 -0.000366657 0.000048328 -0.000568314 0.000334906 0.000011458 0.001702728 -0.000968133 0.000009581 -0.000011336 -0.000187489 0.000008020 -0.000618641 0.000193205 0.000006507 0.000187029 0.000457527 -0.000007399 0.000102990 0.000214584 -0.000175657 0.000551725 0.000113840 0.000049433 0.000040569 0.000086945 -0.000002953 -0.000061184 -0.000004695 0.000000901 -0.000029693 -0.000050460 -0.000001241 -0.000149084 0.000025726 -0.000043056 -0.000168651 0.000035163 0.000048998 -0.000192994 -0.000094397 0.000002473 237.9944999999999 AuxInfo=1/0/N:13,9,7,10,12,6,11,8,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19BrO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s8;s1s9s10;s2s6;s12;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000182852 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.9944999999999 0 1 AuxInfo=1/0/N:13,9,7,10,12,6,11,8,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19BrO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s8;s1s9s10;s2s6;s12;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29326.inp" -scrdir="/scratch/" chk=000182852-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 000182852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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| 0.001701 0.000407 0.004182 0.001273 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.408798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.2262889196 143 331 143 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.9944999999999 AuxInfo=1/0/N:13,9,7,10,12,6,11,8,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19BrO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s8;s1s9s10;s2s6;s12;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.605385 0.000000 6.549390 4.921257 0.000000 5.434636 6.383110 2.282559 0.000000 5.398647 5.142741 1.286940 1.289269 0.000000 4.248470 2.404142 4.192503 4.809429 3.794440 0.000000 4.777458 2.811433 2.775373 3.648105 2.498625 1.417857 0.000000 4.220559 4.213639 2.383318 2.384430 1.495686 2.425380 1.403220 0.000000 2.916194 3.695588 5.023625 5.014281 4.290246 1.419216 2.454665 2.794589 0.000000 2.911419 5.091225 3.645905 2.757228 2.492763 2.851343 2.474551 1.412529 2.459517 0.000000 1.955309 4.850440 4.789310 4.162189 3.770616 2.446391 2.822172 2.406856 1.410447 1.406130 0.000000 5.477879 1.261827 5.113023 6.145833 5.013247 1.514944 2.515567 3.801536 2.567903 4.365851 3.851547 0.000000 5.635807 2.430880 6.591105 7.423818 6.374637 2.614945 3.896797 5.040217 3.007189 5.293438 4.417636 1.521487 0.000000 5.871216 2.477174 2.465270 4.003755 2.726124 2.180588 1.093760 2.183631 3.445952 3.465756 3.915931 2.705250 4.218507 0.000000 3.002484 4.053012 6.096991 6.079785 5.383262 2.189127 3.450075 3.887653 1.093158 3.441294 2.170320 2.803032 2.642162 4.356270 0.000000 3.052619 6.153163 3.963698 2.407075 2.685938 3.943533 3.452667 2.175032 3.462220 1.092587 2.198506 5.457666 6.366190 4.352860 4.359053 0.000000 5.326481 3.158867 6.954186 7.594405 6.625661 2.911487 4.239227 5.241091 2.974582 5.316728 4.319025 2.178874 1.106092 4.689957 2.425838 6.347013 0.000000 5.324850 3.160444 6.954226 7.593973 6.625347 2.911013 4.239063 5.240613 2.973335 5.315823 4.317779 2.179030 1.106058 4.690177 2.424076 6.346037 1.784070 0.000000 6.731399 2.538397 7.220566 8.280202 7.161258 3.524309 4.662958 5.915875 4.088111 6.304478 5.496865 2.148363 1.099544 4.769696 3.732699 7.388627 1.796279 1.796370 0.000000 C8H6BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.9944999999999 AuxInfo=1/0/N:13,9,7,10,12,6,11,8,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19BrO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s8;s1s9s10;s2s6;s12;s7;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.5775057 0.4105677 0.2403332 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= 4005 NPrTT= 20577 LenC2= 3747 LenP2D= 13208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.07D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 142 142 142 142 142 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -601.078840930000 -600.423723994960 0.655116935040 -598.925508019657 1.498215975303 -601.211267770957 -2.285759751300 -601.323508921931 -0.112241150974 -601.287115243576 0.036393678354 -601.395881335200 -0.108766091623 -601.439882750505 -0.044001415306 -601.440656892951 -0.000774142445 -601.441173351619 -0.000516458668 -601.441181652426 -0.000008300807 -601.441184209401 -0.000002556974 -601.441185584487 -0.000001375087 -601.441186972150 -0.000001387662 -601.441187628965 -0.000000656815 -601.441187696439 -0.000000067475 -601.441187700217 -0.000000003778 -601.441187701129 -0.000000000913 -601.441187701285 -0.000000000156 -601.441187701295 -0.000000000010 -601.441187701 20 5.899244306153e+02 -2.804288434480e+03 9.106965272437e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583759. IVT= 81883 IEndB= 81883 NGot= 939524096 MDV= 886433258 LenX= 886433258 LenY= 886412368 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507814. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 4.96D+02 1.36D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 6.85D+02 7.36D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 2.24D+00 3.54D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 3.97D-03 7.45D-03. 53 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 1.08D-06 1.11D-04. 13 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 8.66D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 7.38D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.458 2.280 150.045 0.007 -0.005 48.079 404.468 29.439 287.926 0.031 -0.014 71.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT735.200S 2017-10-16T14:29:07.000+02:00 -18.81968 -18.81933 -18.78459 -14.22996 -10.02300 -10.00697 -10.00323 -9.97004 -9.96981 -9.96924 -9.96084 -9.92500 -1.12970 -0.98079 -0.97530 -0.85360 -0.79488 -0.76812 -0.72247 -0.70240 -0.66884 -0.61578 -0.56659 -0.52789 -0.50244 -0.48760 -0.48406 -0.48324 -0.44962 -0.44301 -0.42737 -0.42063 -0.39442 -0.38830 -0.38380 -0.37492 -0.35465 -0.34714 -0.31359 -0.28813 -0.28557 -0.28422 -0.27394 -0.25796 -0.25695 -0.23244 -0.15750 -0.13009 -0.07951 -0.07791 -0.04134 0.02120 0.03398 0.03780 0.04512 0.06539 0.07796 0.09688 0.10909 0.11546 0.12175 0.14041 0.14865 0.15981 0.16750 0.17528 0.19586 0.20768 0.22576 0.22808 0.23575 0.24721 0.26244 0.28285 0.28616 0.29299 0.30807 0.30912 0.31660 0.32355 0.34637 0.34822 0.35905 0.37488 0.37501 0.39022 0.40594 0.40970 0.41711 0.44531 0.44836 0.45523 0.46393 0.50357 0.51670 0.52703 0.53103 0.55807 0.56390 0.58061 0.61555 0.62648 0.65740 0.67175 0.67766 0.69807 0.71910 0.73515 0.77964 0.80644 0.83288 0.86522 0.87554 0.89108 0.93942 0.97551 0.98916 1.02610 1.03371 1.03829 1.08359 1.09460 1.19582 1.24842 1.31406 1.34952 1.38834 1.53312 1.62804 1.73330 7.66601 22.22714 22.46336 22.49579 22.55717 22.59253 22.62886 22.65728 22.73014 31.32154 41.43089 41.50810 41.53784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O N C C C C C C C C H H H H H H 0.049565 -0.201156 -0.182902 -0.192508 0.024898 0.331764 -0.475956 0.396483 -0.269100 -0.322569 -0.192358 0.142262 -0.784777 0.333333 0.271558 0.312040 0.244005 0.243898 0.271521 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 O O O N C C C C C C C C 0.049565 -0.201156 -0.182902 -0.192508 0.024898 0.331764 -0.142623 0.396483 0.002457 -0.010529 -0.192358 0.142262 -0.025353 0.00000 -1.40464075e+00 1.67203888e+00 -8.59707154e-04 1.71458015e+02 2.27956456e+00 1.50045200e+02 7.31004617e-03 -4.85360977e-03 4.80791873e+01 -4.7042 -3.4743 -0.0004 0.0004 0.0006 4.7871 45.7443 51.9735 102.2854 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 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|A|A|A 45.7388 51.9626 102.2853 120.4985 134.5125 155.5485 180.0616 196.2783 263.8775 293.7256 324.4117 393.6727 443.7951 479.1460 482.9262 530.8914 585.6762 604.9563 683.0258 689.5824 709.9898 767.3504 840.2141 906.0141 936.2935 960.7038 975.2347 982.5169 1030.3247 1078.0342 1101.3365 1111.4931 1208.4014 1248.2613 1257.6770 1371.9874 1383.3615 1389.3022 1400.0997 1445.9321 1451.5127 1461.8977 1564.6432 1596.2341 1616.0602 2986.3749 3069.6609 3133.2433 3175.0142 3179.1118 3190.3989 4.5660 15.4740 8.4276 6.9038 13.7874 1.0598 4.2798 4.3838 19.2244 5.0057 6.6624 7.3492 4.0555 5.4655 5.3022 5.0471 4.6008 3.3739 2.3188 11.8427 6.5119 9.0757 9.2274 1.5302 1.3966 2.0014 1.3945 5.9478 1.8567 1.4453 1.9212 2.9563 13.1474 1.6922 2.0682 1.2800 11.4800 7.7509 3.0583 1.4249 2.0224 1.0489 7.1193 8.1118 8.4135 1.0382 1.0968 1.0988 1.0919 1.0926 1.0933 0.0056 0.0246 0.0519 0.0591 0.1470 0.0151 0.0818 0.0995 0.7887 0.2544 0.4131 0.6711 0.4706 0.7393 0.7286 0.8381 0.9298 0.7275 0.6374 3.3180 1.9340 3.1486 3.8380 0.7401 0.7213 1.0883 0.7814 3.3829 1.1613 0.9897 1.3729 2.1519 11.3113 1.5535 1.9275 1.4195 12.9439 8.8144 3.5323 1.7553 2.5104 1.3207 10.2688 12.1776 12.9462 5.4555 6.0894 6.3555 6.4852 6.5064 6.5565 4.8734 0.0039 2.3591 2.2950 0.6403 0.1229 0.6591 1.9416 1.8973 6.9740 0.4139 1.4143 0.1322 2.3664 4.5601 12.4952 18.7594 0.5054 19.5345 50.8668 12.3299 28.6447 6.1233 23.3862 6.4739 22.5851 20.3101 4.5487 0.1369 26.1411 21.2738 38.4779 287.2252 86.2437 129.2017 40.7497 95.3546 18.9172 27.8000 55.6690 10.4449 23.4188 91.8225 5.8817 77.8010 2.6426 8.9109 11.6595 0.7169 16.5266 9.4712 35 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.35 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.36 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.12 0.19 -0.47 0.12 -0.19 -0.47 0.00 0.00 -0.42 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.69 0.00 0.00 -0.67 0.00 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