Gaussian 09 GINC-KIMIK2075 CBGUSER 000179064 EM64L-G09RevD.01 8-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 308.03800639999986 0 1 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,1,3,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrFFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s12;s13;s3s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16810.inp" -scrdir="/scratch/" chk=000179064.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 000179064 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 79 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 11 12 13 13 15 15 16 16 18 18 18 10 12 17 14 6 8 10 11 14 18 23 12 13 10 11 14 19 15 16 20 17 21 17 22 24 25 26 1.8296 1.3262 1.3299 1.2203 1.3692 1.4389 1.3911 1.3591 1.395 1.4763 1.0105 1.4109 1.4084 1.3974 1.4368 1.4764 1.0793 1.3971 1.3934 1.0943 1.3968 1.0927 1.4014 1.0914 1.1102 1.1021 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 8 5 14 14 18 5 5 12 10 10 11 1 1 5 6 6 9 2 2 8 8 8 16 4 4 7 12 12 17 13 13 17 3 3 15 7 7 7 24 24 25 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 10 10 11 18 23 23 12 13 13 11 14 14 5 9 9 9 19 19 8 15 15 16 20 20 7 9 9 17 21 21 17 22 22 15 16 16 24 25 26 25 26 26 121.144 111.1405 127.7145 106.2007 120.5346 122.5838 116.7931 121.2897 119.3881 119.3206 105.0939 125.755 129.1098 117.5495 135.3335 107.1161 110.4459 122.231 127.3142 119.8973 118.367 121.7336 120.1631 119.6692 120.1675 121.4516 123.8114 114.7368 116.8878 121.3212 121.791 118.5707 120.469 120.9599 118.2556 118.4216 123.3227 110.3716 110.9747 110.6317 107.7379 107.8079 109.2157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 8 10 6 6 10 10 6 6 8 8 5 5 18 18 23 23 14 14 14 23 23 23 5 5 13 13 5 5 12 12 11 11 14 14 10 10 14 14 10 10 11 11 2 2 8 8 8 8 20 20 12 12 21 21 13 13 22 22 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 8 8 8 8 10 10 10 10 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 12 13 12 13 1 9 1 9 9 19 4 9 4 9 24 25 26 24 25 26 2 15 2 15 16 20 16 20 1 5 1 5 6 19 6 19 4 7 4 7 17 21 17 21 17 22 17 22 3 16 3 16 3 15 3 15 -179.9049 -0.2522 68.489 -111.045 -111.1016 69.3645 -179.7913 0.5119 -0.167 -179.8638 -0.1027 178.8803 0.4829 -179.6683 -175.9855 3.8632 2.0585 -117.3087 121.2937 178.7251 59.3579 -62.0396 1.0043 -179.5252 -179.4614 0.009 179.8608 -0.3011 0.3176 -179.8443 179.8442 -0.5382 2.0069 -178.3755 0.4068 -178.5115 178.1448 -0.7735 30.6035 -149.2412 -146.7051 33.4502 179.3045 -0.6936 -0.1738 179.8281 -0.4616 179.7724 179.7012 -0.0649 -179.8887 0.0199 0.1094 -179.982 -179.7942 0.2973 -0.0293 -179.9378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 7626 NPrTT= 39447 LenC2= 6581 LenP2D= 21928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 4.67D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00682 0.01079 0.01181 0.01535 0.01607 0.01728 0.01743 0.01783 0.01978 0.01990 0.02035 0.02073 0.02097 0.02104 0.02115 0.02129 0.02137 0.04131 0.04831 0.05235 0.07150 0.07647 0.14732 0.15636 0.15978 0.16000 0.16001 0.16014 0.16043 0.16108 0.18562 0.21885 0.22343 0.22613 0.23711 0.24150 0.24660 0.24753 0.24953 0.24999 0.25119 0.25327 0.26317 0.27303 0.32592 0.32871 0.33426 0.33521 0.33919 0.34343 0.34572 0.34687 0.34910 0.36149 0.37699 0.38545 0.40623 0.41216 0.41810 0.44640 0.45045 0.45665 0.45863 0.46045 0.46563 0.47071 0.50210 0.53967 0.55304 0.59995 0.90324 RFO step: Lambda=-2.76140279D-07. 1 2 0.00095239 0.00000052 0.00000052 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.61165 2.63576 2.64997 2.39969 2.65968 2.70385 2.62806 2.57050 2.62978 2.77113 1.92789 2.67263 2.67020 2.66110 2.71332 2.81711 2.05917 2.65226 2.66420 2.06675 2.65570 2.06436 2.65840 2.06459 2.08179 2.09002 2.08951 2.08413 1.94662 2.25231 1.81137 2.12751 2.08076 2.07301 2.09890 2.11348 2.07055 1.81630 2.21647 2.25002 2.12998 2.27578 1.87737 1.97302 2.06295 2.24660 2.08216 2.06764 2.13324 2.10946 2.07454 2.09918 2.13572 2.14802 1.99942 2.04221 2.11565 2.12528 2.06044 2.12426 2.09843 2.06073 2.07207 2.15039 1.87412 1.94495 1.94144 1.89731 1.90312 1.90189 -3.13700 -0.01120 1.17022 -1.94673 -1.95246 1.21378 -3.11726 0.01374 0.00662 3.13762 0.00454 3.11146 0.02746 -3.10802 -3.04696 0.10075 0.04364 -2.03233 2.12467 3.11835 1.04238 -1.08380 0.04437 -3.11567 -3.12127 0.00188 3.12622 -0.01097 0.00888 -3.12831 3.11975 -0.01005 0.00657 -3.12322 0.00340 -3.09903 3.11582 0.01340 0.30949 -2.83827 -2.79668 0.33875 3.11621 -0.01678 -0.00709 -3.14008 -0.01375 3.13891 3.12338 -0.00715 -3.13895 0.00185 -0.00601 3.13478 -3.13400 0.00839 -0.00331 3.13909 -0.00009 0.00009 0.00007 0.00006 -0.00021 0.00000 -0.00004 0.00006 -0.00012 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00004 -0.00010 0.00001 -0.00001 -0.00005 0.00005 0.00003 -0.00002 -0.00002 -0.00004 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00002 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 0.00001 0.00005 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 -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 0.00009 0.00012 0.00012 0.00008 -0.00005 0.00001 -0.00004 0.00004 -0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00005 -0.00004 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00012 0.00000 -0.00012 0.00004 0.00008 -0.00031 0.00022 -0.00001 0.00003 -0.00002 0.00007 0.00012 -0.00020 0.00019 -0.00017 -0.00002 -0.00009 0.00010 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00019 -0.00002 -0.00017 -0.00002 0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00007 -0.00002 0.00010 0.00011 0.00041 0.00043 0.00038 0.00041 -0.00003 -0.00060 -0.00001 -0.00058 0.00042 -0.00024 -0.00020 0.00058 -0.00006 0.00073 -0.00005 -0.00005 -0.00001 -0.00022 -0.00021 -0.00018 -0.00001 -0.00003 -0.00003 -0.00006 0.00000 0.00000 0.00002 0.00003 0.00017 0.00080 0.00013 0.00076 -0.00078 -0.00004 -0.00073 0.00001 0.00296 0.00216 0.00290 0.00211 0.00002 0.00001 0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00027 0.00010 0.00008 0.00006 -0.00043 0.00002 0.00002 0.00009 -0.00022 -0.00006 -0.00004 0.00001 -0.00003 0.00001 0.00005 0.00010 -0.00005 -0.00005 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00017 0.00011 -0.00028 -0.00004 -0.00006 -0.00009 0.00020 0.00009 -0.00005 -0.00003 -0.00015 0.00006 0.00010 -0.00009 0.00007 0.00002 0.00006 -0.00028 0.00022 -0.00003 -0.00006 0.00009 0.00000 0.00001 -0.00001 -0.00027 -0.00008 0.00036 -0.00013 0.00006 0.00007 -0.00004 -0.00002 0.00006 -0.00007 -0.00004 0.00012 -0.00002 -0.00001 0.00010 -0.00004 -0.00001 -0.00002 -0.00017 0.00004 -0.00002 -0.00017 -0.00028 -0.00043 -0.00002 -0.00021 0.00022 0.00003 0.00015 0.00014 0.00018 0.00007 -0.00053 -0.00064 -0.00003 0.00004 0.00000 0.00066 0.00073 0.00070 -0.00011 -0.00008 0.00004 0.00006 0.00013 0.00008 -0.00002 -0.00007 0.00007 0.00028 -0.00028 -0.00007 -0.00027 -0.00025 0.00008 0.00011 -0.00112 -0.00101 -0.00155 -0.00144 -0.00001 0.00007 -0.00004 0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00012 -0.00003 0.00004 -0.00011 -0.00009 0.00006 -0.00008 0.00007 -0.00018 0.00022 0.00020 0.00014 -0.00048 0.00003 -0.00002 0.00014 -0.00026 -0.00009 -0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00014 -0.00005 -0.00008 -0.00002 0.00002 -0.00004 -0.00001 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00029 0.00012 -0.00040 0.00000 0.00002 -0.00041 0.00042 0.00007 -0.00002 -0.00005 -0.00008 0.00018 -0.00009 0.00010 -0.00010 0.00000 -0.00003 -0.00018 0.00019 -0.00004 -0.00007 0.00011 0.00002 -0.00001 -0.00001 -0.00009 -0.00010 0.00018 -0.00015 0.00007 0.00009 -0.00008 0.00002 0.00006 -0.00010 -0.00005 0.00015 -0.00006 0.00001 0.00007 -0.00003 0.00006 -0.00004 -0.00007 0.00016 0.00039 0.00026 0.00011 -0.00002 -0.00006 -0.00081 0.00021 -0.00055 0.00057 -0.00010 -0.00002 0.00065 -0.00059 0.00009 -0.00008 -0.00001 -0.00001 0.00045 0.00052 0.00052 -0.00012 -0.00012 0.00000 0.00001 0.00012 0.00008 0.00000 -0.00004 0.00024 0.00108 -0.00015 0.00069 -0.00106 -0.00028 -0.00065 0.00012 0.00183 0.00115 0.00135 0.00067 0.00001 0.00008 0.00001 0.00008 -0.00002 -0.00004 0.00002 0.00001 0.00008 -0.00004 0.00001 -0.00010 -0.00007 0.00004 -0.00006 0.00006 3.61147 2.63597 2.65016 2.39984 2.65920 2.70388 2.62803 2.57064 2.62951 2.77105 1.92788 2.67264 2.67014 2.66106 2.71333 2.81725 2.05912 2.65218 2.66418 2.06677 2.65566 2.06435 2.65834 2.06457 2.08183 2.09000 2.08949 2.08441 1.94674 2.25190 1.81137 2.12753 2.08035 2.07343 2.09898 2.11346 2.07050 1.81622 2.21665 2.24992 2.13007 2.27567 1.87737 1.97298 2.06277 2.24679 2.08213 2.06757 2.13335 2.10948 2.07453 2.09917 2.13564 2.14792 1.99961 2.04206 2.11572 2.12537 2.06036 2.12428 2.09849 2.06062 2.07202 2.15054 1.87406 1.94496 1.94152 1.89728 1.90318 1.90185 -3.13707 -0.01104 1.17061 -1.94646 -1.95235 1.21377 -3.11731 0.01292 0.00683 3.13707 0.00511 3.11135 0.02744 -3.10736 -3.04755 0.10084 0.04356 -2.03234 2.12466 3.11880 1.04290 -1.08329 0.04425 -3.11578 -3.12127 0.00188 3.12634 -0.01089 0.00888 -3.12835 3.11999 -0.00897 0.00642 -3.12253 0.00234 -3.09931 3.11517 0.01352 0.31132 -2.83712 -2.79533 0.33942 3.11622 -0.01670 -0.00708 -3.14000 -0.01377 3.13888 3.12340 -0.00714 -3.13887 0.00181 -0.00600 3.13469 -3.13407 0.00843 -0.00336 3.13914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000035 0.003142 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.338682e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 11 12 13 13 15 15 16 16 18 18 18 10 12 17 14 6 8 10 11 14 18 23 12 13 10 11 14 19 15 16 20 17 21 17 22 24 25 26 1.9112 1.3948 1.4023 1.2699 1.4074 1.4308 1.3907 1.3603 1.3916 1.4664 1.0202 1.4143 1.413 1.4082 1.4358 1.4908 1.0897 1.4035 1.4098 1.0937 1.4053 1.0924 1.4068 1.0925 1.1016 1.106 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 8 5 14 14 18 5 5 12 10 10 11 1 1 5 6 6 9 2 2 8 8 8 16 4 4 7 12 12 17 13 13 17 3 3 15 7 7 7 24 24 25 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 10 10 11 18 23 23 12 13 13 11 14 14 5 9 9 9 19 19 8 15 15 16 20 20 7 9 9 17 21 21 17 22 22 15 16 16 24 25 26 25 26 26 119.4118 111.5332 129.0476 103.7839 121.8973 119.2187 118.7748 120.2584 121.0933 118.6336 104.0664 126.9941 128.9165 122.0387 130.3923 107.5656 113.0454 118.1982 128.7205 119.2991 118.4671 122.2257 120.863 118.8626 120.2739 122.3679 123.0727 114.5585 117.0102 121.2181 121.7698 118.0543 121.7112 120.2315 118.0709 118.7206 123.2085 107.379 111.4376 111.2365 108.708 109.0408 108.9705 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 10 6 6 10 10 6 6 8 8 5 5 18 18 23 23 14 14 14 23 23 23 5 5 13 13 5 5 12 12 11 11 14 14 10 10 14 14 10 10 11 11 2 2 8 8 8 8 20 20 12 12 21 21 13 13 22 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 8 8 8 8 10 10 10 10 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 12 13 12 13 1 9 1 9 9 19 4 9 4 9 24 25 26 24 25 26 2 15 2 15 16 20 16 20 1 5 1 5 6 19 6 19 4 7 4 7 17 21 17 21 17 22 17 22 3 16 3 16 3 15 3 -179.737 -0.6418 67.0486 -111.5391 -111.8677 69.5446 -178.6056 0.7871 0.3795 179.7722 0.26 178.2733 1.5735 -178.0762 -174.578 5.7723 2.5005 -116.4438 121.7346 178.6685 59.7242 -62.0974 2.542 -178.5145 -178.8358 0.1076 179.119 -0.6285 0.5089 -179.2387 178.7485 -0.5756 0.3766 -178.9475 0.1946 -177.5611 178.5234 0.7677 17.7323 -162.6209 -160.2379 19.409 178.5457 -0.9613 -0.4062 -179.9132 -0.7878 179.8466 178.9562 -0.4094 -179.8484 0.1059 -0.3444 179.6099 -179.565 0.481 -0.1896 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.03800639999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,1,3,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrFFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s12;s13;s3s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.525420 0.000000 6.269107 4.678035 0.000000 3.438780 6.234902 9.372040 0.000000 2.763500 2.820434 5.540010 4.320121 0.000000 3.982974 3.163736 6.356171 4.638165 1.369154 0.000000 4.830323 6.865059 10.075993 2.282924 4.607146 4.333804 0.000000 3.154825 2.369555 4.101217 5.541348 1.438876 2.445961 6.016269 0.000000 2.989520 4.542435 7.723380 2.382007 2.243218 2.296893 2.418563 3.649046 0.000000 1.829643 3.785864 6.485822 3.027777 1.391051 2.276705 3.692704 2.540509 1.397426 0.000000 4.072998 4.183963 7.605189 3.678990 2.181764 1.359103 3.048103 3.556279 1.436768 2.250058 0.000000 4.072562 1.326247 3.593202 6.385028 2.483861 3.175465 7.001349 1.410860 4.595046 3.571519 4.356305 0.000000 3.412245 3.644178 3.608618 6.214526 2.458235 3.459318 6.646955 1.408413 4.442815 3.263612 4.488037 2.433162 0.000000 3.562723 5.839480 9.042112 1.220311 3.676076 3.732577 1.395019 5.033252 1.476383 2.558040 2.630623 5.964006 5.729201 0.000000 4.994260 2.339165 2.340673 7.652175 3.770353 4.480776 8.343872 2.452774 5.933721 4.817490 5.713969 1.397145 2.835690 7.288262 0.000000 4.447762 4.125748 2.346642 7.496789 3.737111 4.676813 8.035255 2.428429 5.802840 4.575675 5.805557 2.799552 1.393383 7.083599 2.462876 0.000000 5.110212 3.590497 1.329932 8.101333 4.210133 5.054538 8.756041 2.771310 6.398722 5.180604 6.284491 2.380828 2.402728 7.732060 1.396834 1.401387 0.000000 5.854771 8.217018 11.443566 2.791337 6.024187 5.802160 1.476274 7.415572 3.802393 4.994252 4.502824 8.391394 8.004220 2.493609 9.729213 9.383803 10.131823 0.000000 5.106458 4.916754 8.495516 4.156837 3.214032 2.139364 3.009649 4.527130 2.260396 3.301462 1.079344 5.224507 5.456458 3.036006 6.569604 6.748867 7.191802 4.362001 0.000000 3.284821 4.533529 4.502639 5.928737 2.673374 3.615917 6.210269 2.169507 4.242540 3.171655 4.420080 3.425060 1.094259 5.404676 3.929922 2.161332 3.401276 7.513420 5.367513 0.000000 5.865505 2.605812 2.613387 8.403706 4.657653 5.247645 9.154512 3.446818 6.747470 5.691172 6.466963 2.175603 3.928374 8.081780 1.092705 3.453908 2.180220 10.528325 7.258057 5.022613 0.000000 5.036337 5.217005 2.606317 8.163160 4.618350 5.550443 8.665168 3.421203 6.553924 5.336392 6.619815 3.890829 2.162122 7.764881 3.446259 1.091359 2.174518 9.971481 7.553640 2.496685 4.348826 0.000000 5.269141 6.882090 10.020525 3.195672 4.565226 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30919 -24.30660 -18.73272 -14.10472 -14.03989 -14.02513 -10.02585 -10.02111 -10.00649 -9.99725 -9.98248 -9.94887 -9.94308 -9.94252 -9.93826 -9.93059 -9.92660 -1.16942 -1.16569 -1.00003 -0.97220 -0.84280 -0.83813 -0.81598 -0.78422 -0.72520 -0.72306 -0.70250 -0.65077 -0.61108 -0.60512 -0.58524 -0.55827 -0.53615 -0.52752 -0.50233 -0.49799 -0.47830 -0.47286 -0.44883 -0.43858 -0.42866 -0.42808 -0.42348 -0.41306 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21301 0.80712 1.37005 1.06073 1.25373 0.46313 0.25841 0.40989 0.02195 0.01348 0.01486 1.13093 0.86133 1.02693 0.90414 1.39297 1.22631 1.32603 0.45729 0.37056 0.43637 1.13092 0.86135 1.02508 0.90522 1.13389 1.40807 1.40570 0.31422 0.48255 0.49035 1.13243 0.85926 0.96915 0.84571 1.29572 1.04328 1.07550 0.43397 0.32806 0.24965 1.15923 0.83092 0.83359 0.71407 0.98233 0.99730 1.08927 0.11525 0.17983 0.32147 1.16001 0.83006 0.90725 0.81447 1.00396 0.91658 0.91518 0.09347 0.14708 0.23978 1.15917 0.83121 0.82459 0.70227 0.95272 1.14293 1.01274 0.11901 0.44450 0.20817 1.17424 0.81411 0.75266 0.32891 0.79828 0.92093 0.89767 -0.07811 0.04884 0.07319 1.17424 0.81402 0.74988 0.41969 0.90742 0.88013 0.86403 -0.10340 -0.08736 0.12209 1.17435 0.81403 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60.7889 -63.8826 23.7393 18.6549 -13.3210 10.4450 -6098.8066 -907.3228 -537.6819 35.8230 207.7219 -29.4979 67.4445 -21.0231 79.1080 -1193.2304 -1145.0921 -227.9483 79.1709 -16.2719 -25.3985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.03800639999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,1,3,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrFFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s12;s13;s3s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686612 0.000000 6.599470 4.811494 0.000000 3.293694 6.309272 9.529168 0.000000 2.899444 2.818439 5.629297 4.366900 0.000000 4.136774 3.117133 6.419291 4.739621 1.407443 0.000000 4.899236 6.730937 10.246086 2.332651 4.640497 4.326373 0.000000 3.344901 2.424117 4.198800 5.583393 1.430816 2.450715 6.058316 0.000000 3.020562 4.502038 7.842925 2.429192 2.258131 2.332595 2.425572 3.661044 0.000000 1.911204 3.773422 6.610439 3.050380 1.390707 2.313397 3.753694 2.547228 1.408196 0.000000 4.133566 4.107905 7.667329 3.760242 2.177951 1.360251 3.001709 3.537963 1.435827 2.242199 0.000000 4.265862 1.394783 3.673302 6.458691 2.467154 3.140488 6.973843 1.414295 4.589200 3.572055 4.310037 0.000000 3.637237 3.705271 3.694346 6.249939 2.476295 3.491252 6.794424 1.413009 4.495984 3.307318 4.505543 2.431488 0.000000 3.553626 5.813890 9.199187 1.269863 3.709131 3.775260 1.391617 5.069294 1.490752 2.594562 2.640674 5.985100 5.810140 0.000000 5.223557 2.404470 2.407512 7.738592 3.766526 4.448066 8.347231 2.467206 5.945183 4.839138 5.675145 1.403518 2.840346 7.330794 0.000000 4.704311 4.208735 2.416891 7.558866 3.767964 4.706970 8.196405 2.455214 5.870758 4.638515 5.828734 2.814169 1.409833 7.184864 2.473760 0.000000 5.368082 3.669607 1.402303 8.183134 4.227042 5.052938 8.846212 2.796498 6.443750 5.229441 6.278149 2.395073 2.414982 7.811569 1.405337 1.406763 0.000000 5.919389 8.082175 11.633967 2.851690 6.058595 5.788063 1.466420 7.463808 3.811142 5.062231 4.455085 8.371327 8.162859 2.498717 9.743343 9.562874 10.238488 0.000000 5.175961 4.801939 8.525233 4.288246 3.209541 2.106758 2.942465 4.498164 2.281737 3.310475 1.089667 5.152798 5.466553 3.069604 6.497821 6.756763 7.158647 4.290892 0.000000 3.481498 4.584178 4.588037 5.936610 2.693198 3.664627 6.420669 2.164408 4.308801 3.219368 4.455882 3.419581 1.093677 5.498124 3.933878 2.176789 3.414280 7.734964 5.406169 0.000000 6.081165 2.650723 2.658355 8.496581 4.646130 5.197693 9.111965 3.458222 6.743044 5.702230 6.410693 2.180035 3.932756 8.107334 1.092412 3.464384 2.187449 10.494093 7.161174 5.026285 0.000000 5.302499 5.300962 2.646195 8.229578 4.663881 5.598979 8.889658 3.453717 6.647476 5.420192 6.666411 3.906441 2.191012 7.896040 3.453609 1.092536 2.172625 10.220692 7.588346 2.535525 4.354262 0.000000 5.352464 6.633585 10.130972 3.232134 4.539766 3.952898 1.020198 5.954830 2.554422 3.926804 2.628282 6.866525 6.691847 2.088891 8.234872 8.089874 8.733807 2.152088 2.293006 6.324727 8.999148 8.785440 0.000000 5.605417 8.205342 11.691275 2.355907 6.243700 6.198342 2.080636 7.596089 4.009121 5.084984 4.926828 8.485084 8.275127 2.534608 9.830619 9.646451 10.314105 1.101637 4.956582 7.858763 10.572433 10.293052 3.002182 0.000000 6.458017 8.851453 12.138442 3.573166 6.618721 6.336982 2.135214 8.002256 4.440249 5.646919 5.034740 9.020246 8.558109 3.214048 10.367871 9.963193 10.751428 1.105991 4.839598 8.008848 11.179273 10.534705 2.551277 1.793994 0.000000 6.743438 8.419911 12.266960 3.640000 6.651859 6.219133 2.132523 8.075640 4.437348 5.760384 4.861886 8.863587 8.894367 3.242040 10.259045 10.288036 10.866500 1.105722 4.496592 8.549834 10.936788 11.007298 2.561161 1.797503 1.800260 0.000000 0.7048797 0.1733611 0.1523580 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7626 NPrTT= 39447 LenC2= 6560 LenP2D= 21817. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 4.93D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -875.170785370495 -874.551943275158 0.618842095337 -875.149395575129 -0.597452299971 -875.422541981399 -0.273146406270 -875.429231073386 -0.006689091987 -875.438987022594 -0.009755949208 -875.440401436400 -0.001414413805 -875.440511048304 -0.000109611904 -875.440564401185 -0.000053352881 -875.440588247635 -0.000023846449 -875.440601809170 -0.000013561536 -875.440605601490 -0.000003792320 -875.440605852481 -0.000000250991 -875.440605901528 -0.000000049047 -875.440605902674 -0.000000001146 -875.440605902904 -0.000000000230 -875.440605902904 0.000000000000 -875.440605903 17 8.634770314945e+02 -4.475421043015e+03 1.521640280885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 402653184 MDV= 212322536 LenX= 212322536 LenY= 212283286 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.71794949e-02 -2.39417514e-01 -1.31529007e+00 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 35 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002485471 -0.034185296 0.022976691 -0.022828062 0.042443244 0.027292540 0.057019918 -0.011396860 0.003684747 -0.011737030 -0.035066131 0.059893486 0.002587669 -0.003123744 0.004648146 0.002203168 0.028014651 -0.015632948 -0.013567960 -0.004899992 0.008495661 -0.008464378 -0.000453245 -0.005370866 -0.000987924 0.002183533 -0.001969003 0.005138061 0.020960839 -0.012659339 0.005973301 -0.017488749 0.007589762 0.012601253 -0.032896869 -0.023047509 -0.006969482 0.001207524 -0.001769134 0.004214378 0.028955136 -0.053461527 0.000992349 0.000969269 0.000454542 0.003012545 -0.006973631 -0.004013271 -0.039308468 0.006793079 -0.003229673 0.000588809 0.000103279 0.003152864 0.000110779 0.006623863 -0.003240214 -0.000399814 0.001407487 0.000244751 -0.000222121 -0.000123392 -0.000007496 0.002826410 -0.000111921 0.000394643 0.006793931 0.003167184 -0.006458177 0.005921421 0.003127571 -0.004731885 -0.001004614 -0.001011724 -0.002313542 -0.002008669 0.001774893 -0.000923252 0.059893486 0.017201812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.459132201183 -875.459220730477 -0.000088529294 -875.459219525714 0.000001204763 -875.459221179355 -0.000001653641 -875.459221306352 -0.000000126998 -875.459221346958 -0.000000040606 -875.459221348925 -0.000000001966 -875.459221348994 -0.000000000070 -875.459221349027 -0.000000000033 -875.459221349022 0.000000000005 -875.459221349 10 8.626674659596e+02 -4.448318749807e+03 1.508634070622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 402653184 MDV= 212322536 LenX= 212322536 LenY= 212283286 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= 19503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.301898 -24.299316 -18.733327 -14.109352 -14.048580 -14.033174 -10.029055 -10.025318 -10.011581 -10.008346 -9.990341 -9.955779 -9.951226 -9.949702 -9.947511 -9.938708 -9.929770 -1.134626 -1.129678 -0.993041 -0.947275 -0.846704 -0.840423 -0.804736 -0.784699 -0.727055 -0.725758 -0.706711 -0.656295 -0.611360 -0.603359 -0.583236 -0.556726 -0.537678 -0.515903 -0.501050 -0.492899 -0.479507 -0.465267 -0.439318 -0.430912 -0.426665 -0.420902 -0.413015 -0.406684 -0.404613 -0.401955 -0.386732 -0.383293 -0.362217 -0.346576 -0.343410 -0.340913 -0.339169 -0.336290 -0.301468 -0.284546 -0.267897 -0.260871 -0.257407 -0.243811 -0.230036 -0.218523 -0.205937 -0.082608 -0.074834 -0.063045 -0.059526 -0.046740 0.003146 0.038551 0.044466 0.049167 0.049983 0.053497 0.057520 0.061000 0.096222 0.103446 0.114604 0.121898 0.126004 0.132480 0.134998 0.145154 0.146755 0.171960 0.174650 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37.167380 37.167718 29.117531 22.044858 22.048151 22.046400 15.956648 15.957787 15.957526 15.957041 15.955049 15.954753 15.953263 15.953651 15.954522 15.953292 15.958090 3.655120 3.666263 1.906204 2.449400 2.089298 1.716829 1.445413 1.420973 1.516253 1.722066 1.930509 1.623719 1.711937 1.841102 1.668352 1.667663 1.614140 2.404002 1.502383 1.547356 1.658173 2.269624 1.469827 1.519807 1.473208 1.644013 1.551332 2.061030 1.958916 1.659952 1.327675 1.726023 1.606070 2.181980 2.025048 1.912822 2.948878 1.816031 0.931176 1.258671 1.590866 1.583028 1.549043 1.717601 1.396817 1.927459 2.366019 1.685854 1.711104 1.722684 1.802727 1.963498 2.552139 1.377229 1.433739 1.975842 0.980987 1.178446 1.385041 0.976634 1.536366 2.065206 1.516974 1.465026 1.574842 1.434448 1.577647 1.544393 1.199680 1.586295 1.176739 1.797760 1.305921 1.763007 1.564420 1.553906 1.320552 1.794472 1.321068 1.740036 1.463432 1.258074 1.694607 1.921395 1.524838 1.396626 1.704089 1.506587 1.673804 1.998995 1.821805 2.147526 1.816076 2.021259 1.879424 1.886902 2.117039 1.803453 1.831608 1.696756 2.003552 1.866970 2.328023 2.599302 1.471476 1.947827 1.881995 1.901976 2.177855 1.734375 2.478572 2.275463 2.562562 2.349396 2.372996 2.467773 2.323227 2.739115 2.161805 2.651928 2.055316 2.158897 2.117274 2.311424 1.958380 2.464016 2.386879 2.660999 2.798383 2.797418 2.602788 3.005165 2.759469 3.281031 2.864961 2.923912 3.143718 3.033183 2.929075 2.889317 3.005171 2.959574 2.996008 2.997337 2.651154 2.793590 2.696007 3.235376 2.660738 2.760776 2.742490 2.959626 2.978273 2.975576 2.711792 3.771548 2.850108 3.859224 4.185846 5.170038 6.382903 6.456247 3.617982 57.402163 57.408266 57.404410 57.406783 57.394819 57.393664 57.396234 57.396780 57.396265 57.387567 57.384246 80.066535 80.088449 80.055621 105.843898 135.436379 135.432691 8.626674659596D+02 PT2133.300S Sun Oct 8 08:53:06 2017 Mulliken charges: 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 Br F F O N N N C C C C C C C C C C C H H H H 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30190 -24.29932 -18.73333 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21630 0.79843 1.38839 1.04745 1.21831 0.48826 0.27663 0.40425 0.02354 0.01247 0.01507 1.13100 0.86129 1.02903 0.91486 1.36994 1.21692 1.32752 0.46171 0.39552 0.45621 1.13099 0.86131 1.02724 0.91687 1.09840 1.41313 1.40370 0.34129 0.49626 0.50102 1.13252 0.85918 0.97249 0.86748 1.29832 1.03210 1.04467 0.45118 0.31860 0.29186 1.15925 0.83092 0.83195 0.73743 0.97950 0.99623 1.08140 0.11522 0.18789 0.31708 1.16015 0.82990 0.91817 0.83213 0.99269 0.89464 0.90846 0.09568 0.15389 0.23857 1.15916 0.83122 0.82389 0.70231 0.95454 1.11129 1.04250 0.10530 0.39022 0.26707 1.17425 0.81412 0.75493 0.32670 0.80450 0.91908 0.88921 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br F F O N N N C C C C C C C C C C C H H H H H H H H 0.110908 -0.163984 -0.190206 -0.268401 -0.236864 -0.024278 -0.387490 0.303970 0.273301 -0.259958 -0.408221 0.250581 -0.238888 0.204406 -0.496839 -0.370486 0.379261 -0.607969 0.260012 0.269896 0.290300 0.268456 0.309185 0.278585 0.227063 0.227661 0.00000 -1.87968522e-01 2.49917395e-02 -1.30063848e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4778 0.0635 -3.3059 3.3408 -101.0209 -111.0277 -112.0798 -11.7325 13.5881 3.8252 7.0219 -2.9849 -4.0370 -11.7325 13.5881 3.8252 -96.5459 66.5713 -26.4543 31.6213 79.5949 -64.1553 22.9613 23.8164 -14.2635 11.1077 -6336.8843 -966.4222 -542.6429 -90.1549 195.4803 -77.9031 89.2793 -21.6313 99.9777 -1235.2251 -1170.2581 -235.3199 97.2192 -9.0067 -39.6930 0 -875.4592213 5.369E-9 7.027E-5 5.2206348,-2.2192305,-3.0014043,-8.7228228,10.1024405,2.8439787 C01 [X(C11H8Br1F2N3O1)] -0.1879685 0.0249917 -1.3006385 @ -0.000011589 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AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,1,3,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrFFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s12;s13;s3s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000179064 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8BrF2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.03800639999986 0 1 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,1,3,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrFFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s12;s13;s3s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8203.inp" -scrdir="/scratch/" chk=000179064-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 000179064 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 79 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000256 0.000078 0.033206 0.010887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.5580244926 197 459 197 64 64 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.03800639999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,1,3,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrFFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s12;s13;s3s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686612 0.000000 6.599471 4.811494 0.000000 3.293694 6.309271 9.529168 0.000000 2.899445 2.818439 5.629297 4.366899 0.000000 4.136775 3.117133 6.419292 4.739620 1.407442 0.000000 4.899236 6.730936 10.246086 2.332651 4.640497 4.326373 0.000000 3.344901 2.424117 4.198800 5.583392 1.430816 2.450715 6.058317 0.000000 3.020563 4.502038 7.842925 2.429191 2.258131 2.332595 2.425572 3.661044 0.000000 1.911204 3.773422 6.610438 3.050380 1.390707 2.313397 3.753695 2.547228 1.408196 0.000000 4.133566 4.107905 7.667329 3.760241 2.177950 1.360251 3.001709 3.537963 1.435827 2.242199 0.000000 4.265863 1.394783 3.673302 6.458691 2.467154 3.140488 6.973844 1.414296 4.589201 3.572055 4.310037 0.000000 3.637238 3.705271 3.694345 6.249938 2.476295 3.491252 6.794425 1.413009 4.495984 3.307318 4.505543 2.431488 0.000000 3.553626 5.813890 9.199187 1.269862 3.709131 3.775260 1.391618 5.069294 1.490751 2.594562 2.640674 5.985100 5.810140 0.000000 5.223558 2.404471 2.407511 7.738592 3.766526 4.448067 8.347232 2.467206 5.945184 4.839138 5.675145 1.403518 2.840346 7.330794 0.000000 4.704311 4.208736 2.416891 7.558866 3.767965 4.706971 8.196406 2.455214 5.870758 4.638515 5.828734 2.814169 1.409833 7.184864 2.473759 0.000000 5.368082 3.669607 1.402304 8.183134 4.227042 5.052938 8.846212 2.796497 6.443750 5.229440 6.278149 2.395073 2.414981 7.811568 1.405337 1.406763 0.000000 5.919388 8.082174 11.633966 2.851690 6.058595 5.788062 1.466420 7.463807 3.811141 5.062230 4.455085 8.371326 8.162859 2.498717 9.743342 9.562874 10.238487 0.000000 5.175962 4.801938 8.525233 4.288245 3.209540 2.106757 2.942465 4.498163 2.281737 3.310475 1.089667 5.152797 5.466553 3.069604 6.497820 6.756763 7.158646 4.290892 0.000000 3.481498 4.584178 4.588037 5.936609 2.693198 3.664627 6.420669 2.164409 4.308801 3.219368 4.455882 3.419581 1.093678 5.498123 3.933879 2.176790 3.414281 7.734963 5.406169 0.000000 6.081165 2.650723 2.658355 8.496580 4.646130 5.197693 9.111965 3.458222 6.743044 5.702230 6.410693 2.180035 3.932755 8.107334 1.092412 3.464384 2.187449 10.494093 7.161173 5.026286 0.000000 5.302500 5.300962 2.646195 8.229578 4.663881 5.598979 8.889659 3.453717 6.647476 5.420192 6.666411 3.906441 2.191012 7.896040 3.453608 1.092535 2.172624 10.220692 7.588346 2.535525 4.354261 0.000000 5.352464 6.633584 10.130972 3.232134 4.539765 3.952897 1.020198 5.954830 2.554421 3.926805 2.628282 6.866525 6.691847 2.088891 8.234872 8.089875 8.733806 2.152088 2.293006 6.324727 8.999148 8.785441 0.000000 5.605417 8.205341 11.691275 2.355907 6.243700 6.198341 2.080636 7.596089 4.009120 5.084984 4.926827 8.485084 8.275128 2.534608 9.830618 9.646451 10.314105 1.101637 4.956582 7.858762 10.572433 10.293053 3.002182 0.000000 6.458018 8.851453 12.138442 3.573166 6.618721 6.336982 2.135214 8.002256 4.440249 5.646919 5.034740 9.020246 8.558110 3.214048 10.367871 9.963194 10.751428 1.105992 4.839599 8.008848 11.179273 10.534705 2.551277 1.793994 0.000000 6.743438 8.419910 12.266960 3.640000 6.651859 6.219133 2.132522 8.075640 4.437348 5.760385 4.861886 8.863587 8.894367 3.242040 10.259045 10.288036 10.866500 1.105722 4.496592 8.549834 10.936788 11.007298 2.561161 1.797503 1.800259 0.000000 C11H8BrF2N3O 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 0 0 0 0 0 0 0 308.03800639999986 AuxInfo=1/0/N:18,16,13,15,11,17,9,12,8,10,14,1,3,2,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26BrFFO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s12;s13;s3s15s16;s7;s11;s13;s15;s16;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7048796 0.1733611 0.1523580 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= 7626 NPrTT= 39447 LenC2= 6560 LenP2D= 21817. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 4.93D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 192 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -875.191747064215 -874.457055241070 0.734691823145 -875.149856581814 -0.692801340744 -875.418229518129 -0.268372936315 -875.444930328526 -0.026700810397 -875.454399007748 -0.009468679222 -875.457918934316 -0.003519926568 -875.458782107770 -0.000863173454 -875.459157233588 -0.000375125818 -875.459209423825 -0.000052190237 -875.459215601562 -0.000006177737 -875.459218952230 -0.000003350669 -875.459219006674 -0.000000054444 -875.459219024079 -0.000000017405 -875.459219024575 -0.000000000497 -875.459219024667 -0.000000000092 -875.459219024639 0.000000000028 -875.459219025 17 8.626674790933e+02 -4.448318783982e+03 1.508634061372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212066. IVT= 137713 IEndB= 137713 NGot= 939524096 MDV= 749193128 LenX= 749193128 LenY= 749153878 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194082394. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 3.93D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 1.50D+02 2.64D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.02D+00 1.73D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 9.48D-04 2.40D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 3.26D-07 4.69D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 4.71D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 4.78D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.271 -16.824 144.563 -2.193 -2.151 102.148 372.079 -33.409 311.044 -3.500 -2.419 196.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.900S Sun Oct 8 08:59:31 2017 -24.30190 -24.29932 -18.73333 -14.10935 -14.04858 -14.03318 -10.02906 -10.02532 -10.01158 -10.00834 -9.99035 -9.95579 -9.95123 -9.94970 -9.94751 -9.93871 -9.92977 -1.13463 -1.12968 -0.99304 -0.94728 -0.84671 -0.84043 -0.80473 -0.78470 -0.72705 -0.72576 -0.70671 -0.65630 -0.61136 -0.60336 -0.58324 -0.55673 -0.53768 -0.51590 -0.50105 -0.49290 -0.47951 -0.46527 -0.43932 -0.43091 -0.42666 -0.42090 -0.41301 -0.40669 -0.40461 -0.40196 -0.38673 -0.38329 -0.36222 -0.34658 -0.34341 -0.34091 -0.33917 -0.33629 -0.30145 -0.28454 -0.26790 -0.26087 -0.25740 -0.24381 -0.23003 -0.21853 -0.20594 -0.08261 -0.07484 -0.06304 -0.05952 -0.04674 0.00314 0.03855 0.04444 0.04916 0.04999 0.05348 0.05750 0.06099 0.09622 0.10345 0.11460 0.12189 0.12600 0.13249 0.13499 0.14516 0.14675 0.17196 0.17464 0.18005 0.19216 0.20048 0.21609 0.22690 0.23081 0.23446 0.25415 0.26240 0.26411 0.27363 0.27832 0.29333 0.30318 0.30790 0.31840 0.32192 0.32594 0.32976 0.34277 0.34446 0.34671 0.35578 0.36186 0.36352 0.37578 0.37842 0.38495 0.39131 0.40788 0.41633 0.42430 0.42787 0.44397 0.46562 0.46802 0.47278 0.48246 0.49804 0.50165 0.50844 0.51232 0.54378 0.54796 0.56096 0.57574 0.58489 0.59165 0.60547 0.62038 0.66129 0.66577 0.67596 0.68710 0.73721 0.76066 0.78967 0.81326 0.84239 0.85413 0.87016 0.87256 0.87618 0.88296 0.88531 0.91649 0.92717 0.93540 0.94762 0.96575 0.98217 1.00793 1.02727 1.03086 1.05345 1.06341 1.08489 1.10918 1.13268 1.14184 1.14594 1.17790 1.20160 1.24988 1.34517 1.38879 1.43350 1.45406 1.70847 1.88913 1.94802 8.53926 22.21691 22.30878 22.45064 22.52651 22.53343 22.56350 22.57022 22.58404 22.62257 22.68376 22.72326 31.45719 31.47578 31.47728 41.56771 52.95313 52.98164 1-A. Mulliken charges: 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 Br F F O N N N C C C C C C C C C C C H H H H H H H H 0.110801 -0.163987 -0.190205 -0.268371 -0.236915 -0.024273 -0.387475 0.303746 0.273267 -0.259799 -0.408160 0.250714 -0.238857 0.204380 -0.496828 -0.370505 0.379274 -0.607971 0.259978 0.269915 0.290290 0.268473 0.309188 0.278594 0.227067 0.227659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br F F O N N N C C C C C C C C C C C 0.110801 -0.163987 -0.190205 -0.268371 -0.236915 -0.024273 -0.078288 0.303746 0.273267 -0.259799 -0.148183 0.250714 0.031059 0.204380 -0.206538 -0.102032 0.379274 0.125349 0.00000 2.04080157e-01 -5.33931539e-01 -1.18357378e+00 2.31271372e+02 -1.68239780e+01 1.44563297e+02 -2.19342986e+00 -2.15126975e+00 1.02148223e+02 -0.0008 -0.0005 0.0009 1.4271 4.3844 6.5816 23.1117 28.7128 35.0663 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8409 28.6826 35.0391 45.0508 97.8017 110.9738 117.6534 135.1891 165.8716 213.3318 219.1572 223.8115 257.0065 295.1252 312.0160 338.0365 342.2716 411.0400 441.8352 476.8803 488.4178 524.8571 547.1223 548.2159 606.1432 620.7938 636.7096 648.6661 708.9503 720.8086 744.8465 779.2148 813.7084 842.7364 853.5027 915.8083 939.2168 946.1663 963.4568 1023.1365 1083.2650 1094.5364 1122.2079 1133.4849 1134.3889 1167.2235 1192.7419 1239.3330 1241.7089 1252.0846 1320.5072 1378.1145 1386.9153 1394.0480 1418.0726 1419.1728 1454.2712 1487.9023 1502.1477 1510.2316 1535.1433 1602.8385 1607.7472 1623.1671 2978.4995 3057.3231 3110.6993 3168.0905 3191.6244 3195.6377 3208.8624 3566.7581 7.9177 5.0367 8.9457 10.2213 5.9929 1.9681 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