Gaussian 09 GINC-KIMIK2074 CBGUSER 000298181 EM64L-G09RevD.01 20-Apr-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 255.9752127999999 0 1 AuxInfo=1/0/N:13,11,12,10,9,8,1,4,5,3,2,7,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrFFFFNNC3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4254.inp" -scrdir="/scratch/" chk=000298181.chk nprocshared=4 mem=3GB #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 000298181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 19 19 19 19 14 14 12 12 12 12 12 12 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 1 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 12 13 9 10 11 12 7 8 14 15 16 9 10 12 11 13 13 1.8816 1.3336 1.3335 1.3261 1.3264 1.4215 1.4129 1.036 1.0262 1.0295 1.417 1.4226 1.4018 1.3977 1.4032 1.4 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 15 6 6 9 2 2 8 3 3 8 4 4 10 5 5 9 1 1 11 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 14 14 15 16 16 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 122.1306 107.7708 115.3697 113.5358 108.6489 107.1926 124.1253 120.2229 115.2954 120.7553 117.2475 121.9905 119.55 118.1499 122.3 118.7458 119.6766 121.574 118.391 119.6904 121.9185 121.4942 121.5966 116.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 7 7 14 14 6 6 10 10 6 6 9 9 2 2 8 8 3 3 8 8 4 4 10 10 5 5 9 9 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 16 15 16 9 10 9 10 2 12 2 12 3 11 3 11 5 13 5 13 4 13 4 13 1 12 1 12 1 11 1 11 28.7527 -90.4084 -108.3512 132.4877 36.142 -151.0426 170.3038 -16.8808 -6.6118 172.4212 -179.747 -0.714 7.736 -172.1074 -178.8395 1.3172 -0.8513 179.082 -179.9166 0.0168 -0.3913 178.9091 179.4541 -1.2454 -0.2573 179.7612 -179.5513 0.4671 0.0827 -179.9357 -179.8498 0.1318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 3486 NPrTT= 18222 LenC2= 3264 LenP2D= 11620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.62D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00934 0.01096 0.01783 0.01849 0.01953 0.01976 0.02045 0.02067 0.02077 0.02083 0.02108 0.03904 0.15901 0.16050 0.17198 0.19630 0.22841 0.24465 0.24705 0.25001 0.25004 0.25015 0.25032 0.25099 0.25201 0.29569 0.38721 0.40397 0.41938 0.42238 0.42843 0.43380 0.43760 0.44853 0.45446 0.47359 0.49480 0.53646 0.58749 0.59865 0.60419 RFO step: Lambda=-2.40429276D-08. 1 2 3 0.00166407 0.00000288 0.00000000 0.00000197 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.63855 2.65560 2.65602 2.62906 2.63035 2.66374 2.62897 1.92699 1.93924 1.93897 2.68654 2.69241 2.66063 2.64450 2.67001 2.66302 2.21294 2.01442 2.05576 1.97623 1.97566 1.97207 2.19867 2.07231 2.01221 2.10400 2.05505 2.12413 2.04403 2.09128 2.14787 2.07472 2.09797 2.11050 2.05976 2.09331 2.13012 2.11930 2.12235 2.04153 1.12965 -1.14395 -1.99910 2.01047 0.01716 -3.12599 -3.13754 0.00249 0.00047 3.14080 -3.13961 0.00072 0.00190 -3.14077 -3.14108 -0.00057 -0.00040 3.13989 -3.14077 -0.00047 -0.00065 3.14064 -3.14113 0.00016 -0.00069 3.14142 3.14121 0.00013 -0.00078 3.14029 -3.14105 0.00002 0.00000 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 -0.00007 -0.00003 -0.00003 -0.00005 -0.00006 0.00016 0.00005 0.00003 -0.00002 0.00007 0.00003 -0.00005 -0.00002 0.00003 -0.00002 0.00005 0.00004 0.00001 -0.00002 -0.00012 0.00002 -0.00015 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00005 0.00235 0.00266 -0.00180 -0.00149 -0.00396 -0.00361 0.00029 0.00063 -0.00011 0.00018 -0.00044 -0.00015 -0.00037 -0.00025 -0.00006 0.00005 0.00034 0.00043 0.00005 0.00015 0.00005 0.00017 -0.00007 0.00005 0.00006 0.00006 -0.00006 -0.00006 0.00006 0.00006 -0.00004 -0.00004 0.00007 -0.00006 -0.00006 -0.00003 -0.00002 -0.00017 -0.00003 -0.00007 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00001 0.00008 -0.00006 0.00000 -0.00021 0.00008 0.00005 -0.00004 -0.00004 0.00008 0.00002 0.00001 -0.00004 0.00005 0.00000 -0.00005 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00005 0.00006 0.00091 0.00095 -0.00040 -0.00036 -0.00129 -0.00096 0.00006 0.00039 0.00011 0.00029 -0.00021 -0.00003 -0.00024 -0.00020 0.00005 0.00010 0.00004 0.00013 -0.00014 -0.00004 0.00010 -0.00004 0.00005 -0.00008 0.00001 -0.00014 0.00015 0.00001 0.00001 0.00015 -0.00009 0.00006 0.00000 -0.00009 -0.00009 -0.00007 -0.00008 0.00000 0.00002 -0.00004 -0.00002 0.00007 0.00004 -0.00009 -0.00002 0.00007 -0.00003 0.00006 0.00012 -0.00005 -0.00002 -0.00033 0.00011 -0.00010 -0.00004 -0.00003 0.00007 0.00002 0.00001 -0.00004 0.00010 -0.00006 -0.00004 -0.00004 0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00327 0.00361 -0.00220 -0.00186 -0.00524 -0.00457 0.00034 0.00102 0.00000 0.00047 -0.00065 -0.00018 -0.00061 -0.00046 0.00000 0.00015 0.00037 0.00056 -0.00009 0.00011 0.00015 0.00012 -0.00001 -0.00003 0.00007 -0.00008 0.00009 -0.00005 0.00007 0.00021 -0.00012 0.00002 3.63854 2.65550 2.65593 2.62898 2.63027 2.66373 2.62899 1.92696 1.93922 1.93904 2.68659 2.69232 2.66061 2.64457 2.66998 2.66308 2.21305 2.01437 2.05574 1.97589 1.97577 1.97198 2.19862 2.07228 2.01228 2.10402 2.05507 2.12410 2.04412 2.09123 2.14783 2.07467 2.09800 2.11051 2.05979 2.09329 2.13011 2.11932 2.12232 2.04155 1.13292 -1.14034 -2.00131 2.00861 0.01192 -3.13056 -3.13719 0.00351 0.00047 3.14127 -3.14027 0.00054 0.00130 -3.14122 -3.14109 -0.00042 -0.00003 3.14045 -3.14085 -0.00037 -0.00050 3.14077 -3.14114 0.00012 -0.00063 3.14134 3.14129 0.00008 -0.00071 3.14051 -3.14117 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.005578 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.518909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 12 13 9 10 11 12 7 8 14 15 16 9 10 12 11 13 13 1.9254 1.4053 1.4055 1.3912 1.3919 1.4096 1.3912 1.0197 1.0262 1.0261 1.4217 1.4248 1.4079 1.3994 1.4129 1.4092 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 6 6 15 6 6 9 2 2 8 3 3 8 4 4 10 5 5 9 1 1 11 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 14 14 15 16 16 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 126.792 115.4179 117.7863 113.2294 113.1969 112.9914 125.9743 118.7344 115.2912 120.5502 117.7458 121.7039 117.1142 119.8218 123.064 118.8724 120.2047 120.9229 118.0154 119.9379 122.0467 121.427 121.6017 116.9713 -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 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 8 8 14 14 7 7 14 14 6 6 10 10 6 6 9 9 2 2 8 8 3 3 8 8 4 4 10 10 5 5 9 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 15 16 15 16 9 10 9 10 2 12 2 12 3 11 3 11 5 13 5 13 4 13 4 13 1 12 1 12 1 11 1 64.7244 -65.5438 -114.5402 115.1916 0.9831 -179.1063 -179.7676 0.1429 0.0267 179.9544 -179.8866 0.0411 0.1091 -179.9526 -179.9709 -0.0326 -0.0231 179.9025 -179.9527 -0.0271 -0.037 179.9457 -179.9736 0.009 -0.0398 179.99 179.9778 0.0076 -0.0447 179.9255 -179.9689 -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 0 255.9752127999999 AuxInfo=1/0/N:13,11,12,10,9,8,1,4,5,3,2,7,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrFFFFNNC3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 5.201984 0.000000 5.212330 4.764617 0.000000 3.076152 5.434877 2.664619 0.000000 3.076014 2.643132 5.428243 4.713941 0.000000 6.179918 2.894793 2.796793 4.798843 4.841268 0.000000 7.109213 2.843437 4.109075 6.054701 5.264953 1.421549 0.000000 4.774348 2.391465 2.381910 3.661868 3.654619 1.412903 2.480635 0.000000 4.192427 1.333607 3.629371 4.102650 2.343559 2.500109 3.054363 1.417001 0.000000 4.187510 3.639084 1.333542 2.344085 4.095256 2.458405 3.724707 1.422634 2.398852 0.000000 2.875428 4.108840 2.343202 1.326062 3.608846 3.747274 4.927160 2.470321 2.776898 1.397701 0.000000 2.874214 2.335645 4.102041 3.607884 1.326353 3.775476 4.444189 2.465253 1.401772 2.769256 2.388972 0.000000 1.881634 3.634831 3.639850 2.360051 2.357720 4.299319 5.253971 2.892717 2.449549 2.444641 1.403180 1.400035 0.000000 6.682143 3.906343 2.419854 4.838686 5.704287 1.035972 1.998248 2.079380 3.383553 2.608605 4.002733 4.544431 4.828280 0.000000 6.915955 2.598780 4.435811 6.123136 4.940282 2.058905 1.026245 2.648363 2.926252 3.898329 4.957001 4.235632 5.128103 2.656108 0.000000 7.369330 2.655703 4.798351 6.590357 5.240179 2.004130 1.029471 2.942902 3.202065 4.288649 5.398572 4.588750 5.556936 2.738033 1.654555 0.000000 0.9879213 0.3796592 0.2753817 -14.03639 -10.02841 -10.02827 -10.02409 -10.02303 -9.99731 -9.98653 -1.18527 -1.18438 -1.16989 -1.16943 -0.93915 -0.84656 -0.79969 -0.75823 -0.72091 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0.05409 -0.02284 0.05129 0.08225 0.18782 0.08061 0.16399 0.00860 -0.10400 -0.01375 0.16845 0.10836 -0.04756 0.12216 -0.17301 0.07985 0.29198 0.10482 0.40538 0.01974 -0.28617 0.74978 -0.18103 0.32059 0.17627 0.31030 0.08639 -0.49620 -0.02939 0.03671 0.10705 -0.11542 0.06315 0.05253 0.57741 0.29973 0.38045 -0.00845 -0.01970 0.00529 -0.01278 0.02955 0.00566 0.00012 0.00469 -0.00528 -0.00333 -0.00311 -0.00449 0.01366 -0.00093 -0.00012 -0.00183 0.00109 0.00003 -0.00014 0.00004 0.00004 -0.00002 0.00182 0.00039 0.00017 0.00008 0.00056 -0.00012 0.00032 0.00428 -0.00118 -0.00357 -0.00228 -0.00707 -0.00697 0.00711 -0.01564 0.00278 0.01148 -0.00720 -0.01418 -0.01350 0.00410 -0.01455 0.00150 -0.00349 0.02858 0.08619 0.10030 -0.01850 -0.07858 -0.02519 -0.01080 -0.00361 0.00706 0.00007 -0.00328 0.01198 -0.06177 0.06512 0.00107 -0.04980 0.00686 -0.00282 -0.07477 -0.00631 0.03965 -0.00266 -0.09286 0.44140 -0.21633 -0.62404 0.22321 0.23011 0.61487 -0.47259 -0.08745 -0.21406 1.50600 -0.14919 0.28042 0.23874 0.04318 -0.05621 0.10669 0.25600 -0.05600 -0.03442 0.04650 0.16972 0.07140 0.14089 0.20754 0.08276 -0.08322 -0.03325 0.06385 -0.17039 0.00136 0.04696 0.12696 -0.07268 0.06183 0.50242 0.34718 0.07797 0.29689 -0.05066 -0.22133 0.09346 1.12980 -0.05569 0.09682 -0.13260 0.29504 -0.07048 -0.23593 -0.35489 -0.84239 0.10769 0.38399 -1.25723 0.38991 -0.73803 -0.46566 -0.13058 -0.05385 0.95635 -0.07626 -0.02457 -0.25724 -0.02024 0.02004 -0.23615 -0.10320 0.06988 0.09354 -0.02096 0.04646 -0.09513 0.05632 -0.10548 -0.02166 0.00278 -0.01132 0.01274 0.01623 -0.01162 -0.08715 0.03104 -0.00466 -0.00239 0.00795 -0.00475 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21450 0.79943 0.93050 1.35163 1.36720 0.15831 0.45533 0.52847 0.01109 0.02504 0.01883 1.13092 0.86136 1.02414 0.90942 1.28022 1.26346 1.40277 0.39984 0.38884 0.48993 1.13092 0.86135 1.02488 0.91099 1.41550 1.12871 1.40020 0.47500 0.31344 0.48661 1.13093 0.86132 1.02714 0.90844 1.26710 1.27992 1.39658 0.38639 0.38969 0.48551 1.13093 0.86132 1.02712 0.90836 1.42072 1.12846 1.39442 0.47158 0.30595 0.48455 1.15925 0.83109 0.82877 0.77153 0.88434 0.95797 1.21334 0.10407 0.14665 0.48055 1.15945 0.83097 0.85672 0.77468 0.99907 1.05322 0.97521 0.34534 0.30972 0.20674 1.17428 0.81411 0.75732 0.33247 0.85369 0.91399 0.84427 -0.05850 -0.00757 0.23312 1.17422 0.81408 0.76654 0.25411 0.82586 0.82517 0.93066 0.08290 0.01913 0.20640 1.17421 0.81407 0.76509 0.27371 0.94127 0.71136 0.92948 0.10577 0.04135 0.20347 1.17428 0.81401 0.77285 0.23393 0.83127 0.84443 0.89352 -0.10689 -0.06966 0.17068 1.17428 0.81401 0.77282 0.23551 0.94621 0.72997 0.89194 -0.21190 0.04121 0.17411 1.17425 0.81416 0.72063 0.75249 0.81499 0.91232 0.89922 -0.01207 0.36780 0.31962 0.48862 0.18616 0.50309 0.20670 0.50131 0.19416 -1.7532 0.2753 -0.5977 1.8726 -80.8003 -87.7085 -79.7026 -0.4432 0.7956 -1.0547 1.9368 -4.9713 3.0345 -0.4432 0.7956 -1.0547 -46.9943 -21.0723 -7.8418 -33.0536 18.7684 3.1671 -25.3960 -3.2174 -3.5394 0.9068 -2309.7861 -1061.1652 -103.8582 -158.5125 -85.7161 -97.6732 -56.4737 -49.4590 -49.4000 -541.0840 -404.1886 -182.0748 -22.2274 -13.0195 -50.3654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.9752127999999 AuxInfo=1/0/N:13,11,12,10,9,8,1,4,5,3,2,7,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrFFFFNNC3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 5.319304 0.000000 5.343717 4.866743 0.000000 3.147765 5.593019 2.770148 0.000000 3.142884 2.716012 5.568620 4.853748 0.000000 6.216954 2.954373 2.734336 4.823385 4.906057 0.000000 7.201655 2.832383 4.133091 6.164791 5.331481 1.409588 0.000000 4.828284 2.454972 2.414691 3.732739 3.719565 1.391191 2.504254 0.000000 4.248101 1.405281 3.684670 4.188607 2.400160 2.506018 3.070662 1.421657 0.000000 4.233180 3.711474 1.405503 2.402930 4.163185 2.423048 3.766125 1.424762 2.404525 0.000000 2.922426 4.201909 2.426945 1.391238 3.689384 3.726615 4.979436 2.482712 2.797871 1.399411 0.000000 2.921785 2.408187 4.177237 3.690054 1.391919 3.777940 4.475375 2.471284 1.407946 2.771734 2.405881 0.000000 1.925437 3.720257 3.726857 2.430985 2.425105 4.291780 5.300840 2.902851 2.464497 2.446793 1.412907 1.409210 0.000000 6.708054 3.969134 2.321085 4.840116 5.768654 1.019721 2.064139 2.073137 3.392997 2.575026 3.972821 4.544318 4.813743 0.000000 7.309947 2.695293 4.661476 6.514885 5.241650 2.044771 1.026203 2.871021 3.162262 4.174271 5.284937 4.526839 5.461933 2.744190 0.000000 7.317673 2.680814 4.674509 6.528093 5.239544 2.044292 1.026061 2.875236 3.160724 4.184365 5.295458 4.528823 5.469139 2.747016 1.711269 0.000000 0.9482134 0.3693278 0.2662136 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= 135 135 135 135 135 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3486 NPrTT= 18222 LenC2= 3253 LenP2D= 11539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.56D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -751.735467568461 -751.754192774265 -0.018725205803 -751.810104894602 -0.055912120337 -751.812872366942 -0.002767472340 -751.817060722954 -0.004188356012 -751.817263342941 -0.000202619988 -751.817282166033 -0.000018823092 -751.817286667623 -0.000004501590 -751.817286794740 -0.000000127116 -751.817286825651 -0.000000030912 -751.817286826063 -0.000000000412 -751.817286826165 -0.000000000102 -751.817286826178 -0.000000000013 -751.817286826156 0.000000000022 -751.817286826 14 7.405719595303e+02 -3.358171194517e+03 1.070513468128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.89745148e-01 1.08330776e-01 -2.35150010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 9 9 9 9 7 7 6 6 6 6 6 6 1 1 1 0.017640244 0.005164764 0.000770521 -0.041130740 0.040213535 0.005770714 -0.015431909 -0.053746555 -0.005724847 0.038489116 -0.039906578 -0.003817287 0.010010071 0.054151585 0.005699602 0.007939794 -0.018569758 -0.015595566 -0.010025935 0.017855243 0.008942175 0.000526983 -0.004613325 0.006686312 0.029029499 -0.036168233 -0.004377773 0.005193231 0.048252445 0.005556077 -0.029077147 0.031528553 0.001857580 -0.007176645 -0.042004377 -0.006041867 -0.011747980 -0.004271909 0.000103621 0.007629586 0.006111215 0.007981192 0.002534254 -0.001760372 -0.008751738 -0.004402423 -0.002236232 0.000941284 0.054151585 0.021836947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.836113848104 -751.836133931623 -0.000020083519 -751.836134005931 -0.000000074308 -751.836134102832 -0.000000096901 -751.836134160990 -0.000000058159 -751.836134163824 -0.000000002833 -751.836134163888 -0.000000000064 -751.836134163923 -0.000000000035 -751.836134163913 0.000000000010 -751.836134164 9 7.397783962264e+02 -3.331788159297e+03 1.057989888047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 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 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 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 -24.315937 -24.312263 -24.311071 -24.310381 -14.077906 -14.040653 -10.036413 -10.035804 -10.029242 -10.027785 -10.009146 -9.995976 -1.150278 -1.148664 -1.138313 -1.135653 -0.940639 -0.849522 -0.797859 -0.761830 -0.726166 -0.693594 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2.750589 3.164873 3.083196 3.152437 3.114746 3.083964 3.014291 3.097966 3.200304 3.316372 3.071041 3.079343 2.973277 3.036146 3.117018 3.102423 3.627245 3.493432 3.820168 6.320459 6.414008 6.453090 6.513548 3.450142 57.395230 57.404560 57.400922 57.395092 57.391158 57.381549 80.087097 80.054615 135.439179 135.435184 135.433996 135.428379 7.397783962264D+02 PT1058.800S 2018-04-20T21:15:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br F F F F N N C C C C C C H H H 0.139669 -0.150900 -0.147612 -0.133028 -0.133426 -0.377564 -0.511119 0.142815 0.100927 0.040225 0.441593 0.431852 -0.763404 0.325225 0.290215 0.304532 0.00000 -14.04065 -10.03641 -10.03580 -10.02924 -10.02779 -10.00915 -9.99598 -1.15028 -1.14866 -1.13831 -1.13565 -0.94064 -0.84952 -0.79786 -0.76183 -0.72617 -0.69359 -0.61257 -0.60590 -0.54745 -0.53958 -0.51372 -0.49224 -0.49179 -0.48971 -0.48437 -0.45705 -0.44597 -0.43022 -0.41741 -0.40897 -0.39895 -0.37628 -0.36257 -0.35853 -0.34881 -0.34688 -0.32414 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.21611 0.79340 0.91656 1.35248 1.36702 0.16496 0.46241 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0.48797 0.16717 0.49737 0.19533 0.49737 0.19477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br F F F F N N C C C C C C H H H 0.139684 -0.178125 -0.179004 -0.154392 -0.156063 -0.421971 -0.509100 0.252716 0.049626 0.031109 0.437067 0.451684 -0.723255 0.344863 0.307297 0.307864 0.00000 -9.96869974e-01 9.90642024e-03 -7.82028446e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5338 0.0252 -0.1988 2.5417 -78.1619 -90.0920 -79.1312 0.6814 0.1780 -0.9003 4.2998 -7.6303 3.3305 0.6814 0.1780 -0.9003 -61.6212 -22.7751 -7.9084 -34.9832 17.6601 1.4868 -31.3557 -4.0556 -3.6846 1.3406 -2319.5231 -1118.2463 -106.0283 -147.8181 -94.1025 -91.8994 -53.4992 -89.3320 -49.7437 -561.6409 -395.7229 -189.6776 -18.2076 -26.6859 -47.5037 0 -751.8361342 4.244E-9 3.08E-5 3.1968072,-5.6729226,2.4761154,0.5065797,0.132334,-0.669344 C01 [X(C6H3Br1F4N2)] -0.99687 0.0099064 -0.0782028 @ 0.000005308 0.000001305 -0.000007893 0.000041323 -0.000035287 -0.000004809 0.000019413 0.000043695 0.000016561 -0.000030793 0.000019277 0.000002322 -0.000001200 -0.000037069 -0.000015522 -0.000032858 0.000015769 -0.000045770 0.000000811 -0.000020585 0.000022737 0.000072681 -0.000029744 0.000025576 -0.000047654 0.000058496 0.000004091 -0.000088419 -0.000049857 -0.000018621 0.000063956 -0.000004376 0.000012216 -0.000004816 0.000054796 -0.000006901 -0.000004850 -0.000033752 -0.000003554 0.000000145 0.000010837 0.000024511 0.000007549 -0.000003471 -0.000004317 -0.000000595 0.000009967 -0.000000627 255.9752127999999 AuxInfo=1/0/N:13,11,12,10,9,8,1,4,5,3,2,7,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrFFFFNNC3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000298181 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H3BrF4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.9752127999999 0 1 AuxInfo=1/0/N:13,11,12,10,9,8,1,4,5,3,2,7,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrFFFFNNC3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4875.inp" -scrdir="/scratch/" chk=000298181-Freq.chk nprocshared=4 mem=3GB #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 000298181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 19 19 19 19 14 14 12 12 12 12 12 12 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 1 2 2 0 0 0 0 0 0 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 (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| 0.000187 0.000064 0.021150 0.006679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.1837632508 137 319 137 48 48 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.9752127999999 AuxInfo=1/0/N:13,11,12,10,9,8,1,4,5,3,2,7,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrFFFFNNC3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 5.319304 0.000000 5.343717 4.866742 0.000000 3.147765 5.593019 2.770148 0.000000 3.142884 2.716011 5.568620 4.853748 0.000000 6.216954 2.954373 2.734336 4.823385 4.906057 0.000000 7.201654 2.832383 4.133092 6.164791 5.331481 1.409588 0.000000 4.828283 2.454972 2.414691 3.732739 3.719565 1.391191 2.504254 0.000000 4.248100 1.405281 3.684670 4.188606 2.400161 2.506018 3.070662 1.421657 0.000000 4.233180 3.711473 1.405503 2.402930 4.163185 2.423048 3.766125 1.424762 2.404525 0.000000 2.922426 4.201909 2.426945 1.391238 3.689384 3.726615 4.979436 2.482712 2.797871 1.399411 0.000000 2.921784 2.408187 4.177237 3.690054 1.391919 3.777940 4.475375 2.471283 1.407947 2.771734 2.405881 0.000000 1.925437 3.720257 3.726857 2.430986 2.425105 4.291780 5.300840 2.902851 2.464497 2.446793 1.412907 1.409210 0.000000 6.708053 3.969134 2.321085 4.840116 5.768653 1.019720 2.064139 2.073137 3.392996 2.575025 3.972821 4.544318 4.813743 0.000000 7.309947 2.695293 4.661476 6.514885 5.241650 2.044771 1.026204 2.871021 3.162263 4.174271 5.284937 4.526840 5.461933 2.744190 0.000000 7.317673 2.680814 4.674509 6.528093 5.239545 2.044291 1.026060 2.875236 3.160724 4.184365 5.295457 4.528823 5.469138 2.747015 1.711269 0.000000 C6H3BrF4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.9752127999999 AuxInfo=1/0/N:13,11,12,10,9,8,1,4,5,3,2,7,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16BrFFFFNNC3C3C3C3C3C3HHH/rB:;;;;;s6;s6;s2s8;s3s8;s4s10;s5s9;s1s11s12;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.9482135 0.3693278 0.2662136 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= 3486 NPrTT= 18222 LenC2= 3253 LenP2D= 11539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.56D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -751.757485697272 -751.770348233240 -0.012862535968 -751.828608072290 -0.058259839050 -751.830850711388 -0.002242639098 -751.835967293204 -0.005116581815 -751.836114939614 -0.000147646410 -751.836127038042 -0.000012098428 -751.836128456924 -0.000001418883 -751.836128530741 -0.000000073817 -751.836128581767 -0.000000051026 -751.836128582878 -0.000000001111 -751.836128583009 -0.000000000131 -751.836128583016 -0.000000000008 -751.836128583023 -0.000000000007 -751.836128583 14 7.397782493951e+02 -3.331787682807e+03 1.057989541578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075051. IVT= 76753 IEndB= 76753 NGot= 402653184 MDV= 357892101 LenX= 357892101 LenY= 357872891 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652883 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46003463. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.38D-15 1.96D-09 XBig12= 3.67D+02 1.39D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.38D-15 1.96D-09 XBig12= 8.60D+01 2.09D+00. 48 vectors produced by pass 2 Test12= 8.38D-15 1.96D-09 XBig12= 1.37D+00 3.40D-01. 48 vectors produced by pass 3 Test12= 8.38D-15 1.96D-09 XBig12= 3.82D-03 1.15D-02. 46 vectors produced by pass 4 Test12= 8.38D-15 1.96D-09 XBig12= 1.35D-06 2.41D-04. 13 vectors produced by pass 5 Test12= 8.38D-15 1.96D-09 XBig12= 2.21D-10 2.22D-06. 2 vectors produced by pass 6 Test12= 8.38D-15 1.96D-09 XBig12= 5.69D-14 3.83D-08. 1 vectors produced by pass 7 Test12= 8.38D-15 1.96D-09 XBig12= 2.40D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.541 0.794 95.373 0.010 -0.041 40.335 300.957 -2.108 203.791 0.185 -0.078 57.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494.700S 2018-04-20T21:17:52.000+02:00 -24.31594 -24.31226 -24.31108 -24.31040 -14.07790 -14.04062 -10.03642 -10.03581 -10.02927 -10.02780 -10.00917 -9.99598 -1.15028 -1.14867 -1.13832 -1.13566 -0.94063 -0.84953 -0.79786 -0.76183 -0.72617 -0.69360 -0.61258 -0.60591 -0.54746 -0.53959 -0.51373 -0.49224 -0.49179 -0.48970 -0.48437 -0.45705 -0.44597 -0.43022 -0.41742 -0.40897 -0.39896 -0.37628 -0.36257 -0.35854 -0.34881 -0.34689 -0.32414 -0.27618 -0.27100 -0.24673 -0.23163 -0.21076 -0.09225 -0.07013 -0.06596 -0.02026 -0.00615 0.03818 0.04041 0.04676 0.05642 0.06390 0.06890 0.07602 0.10079 0.12716 0.14020 0.19205 0.20331 0.21677 0.23158 0.23762 0.23779 0.29985 0.30949 0.32229 0.32415 0.34459 0.34710 0.35590 0.35775 0.36697 0.37119 0.37492 0.38386 0.39561 0.40783 0.43364 0.44924 0.44973 0.47613 0.47665 0.51139 0.51799 0.52207 0.53458 0.55037 0.58282 0.65759 0.67210 0.76945 0.80897 0.82727 0.83473 0.83998 0.87253 0.88876 0.89941 0.91643 0.91832 0.93219 0.94802 0.98451 1.00166 1.00871 1.02796 1.03232 1.04999 1.08622 1.10496 1.14252 1.28488 1.31480 1.44930 1.81847 1.90632 1.92819 2.00183 7.65240 22.15401 22.45816 22.49151 22.57572 22.57989 22.70945 31.37959 31.46557 52.91858 52.95176 52.96558 52.99720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br F F F F N N C C C C C C H H H 0.139708 -0.178067 -0.179004 -0.154367 -0.156072 -0.421847 -0.509042 0.252555 0.049405 0.031380 0.436784 0.452156 -0.723501 0.344816 0.307270 0.307826 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 F F F F N N C C C C C C 0.139708 -0.178067 -0.179004 -0.154367 -0.156072 -0.077030 0.106055 0.252555 0.049405 0.031380 0.436784 0.452156 -0.723501 0.00000 -9.79608221e-01 -1.98835329e-01 7.93633832e-03 1.61541398e+02 7.94046838e-01 9.53729689e+01 9.91872555e-03 -4.09764514e-02 4.03352164e+01 -8.8569 -0.0008 -0.0007 -0.0007 3.5466 6.6487 10.0293 83.2620 120.0374 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 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 5.0273 83.2587 120.0373 139.5661 150.2223 184.5902 191.0286 229.6200 257.4833 277.0070 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