Gaussian 09 GINC-KIMIK2125 CBGUSER 000074484 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.9709159999999 0 1 AuxInfo=1/0/N:12,7,8,9,11,10,13,1,2,3,5,4,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFFFFFC3C3C3C3C3CC3HH/rB:;;;;;;s2s7;s3s7;s4s9;s5s8;s1s7;s6s10s11;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31322.inp" -scrdir="/scratch/" chk=000074484.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 19 19 19 19 19 12 12 12 12 12 12 12 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 1 1 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 9 10 11 12 12 12 8 9 10 11 13 8 9 12 11 10 13 13 14 15 1.9453 1.3401 1.3402 1.3394 1.3396 1.3393 1.3948 1.395 1.4914 1.3949 1.3949 1.3949 1.3948 1.0941 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 2 2 7 3 3 7 4 4 9 5 5 8 1 1 1 7 7 14 6 6 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 9 12 12 7 11 11 7 10 10 9 13 13 8 13 13 7 14 15 14 15 15 10 11 11 120.0027 120.0591 119.9382 120.4371 119.5692 119.9937 120.4379 119.5667 119.9954 120.0157 119.9812 120.003 120.0147 119.9776 120.0077 109.5464 107.1378 107.1545 112.2898 112.3247 108.1292 119.9879 120.0146 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 2 11 2 11 3 10 3 10 1 14 15 1 14 15 5 13 5 13 4 13 4 13 6 11 6 11 6 10 6 10 179.943 0.0141 -0.0286 -179.9575 179.9519 -0.0047 -0.0765 179.9669 90.0045 -28.9083 -151.0398 -89.9671 151.1202 28.9886 0.1161 -179.9436 -179.9544 -0.0141 0.138 -179.9617 -179.905 -0.0047 -0.0977 179.9051 -179.9981 0.0047 -0.0522 179.945 -179.9926 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 3321 NPrTT= 17469 LenC2= 3105 LenP2D= 11139. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 1.62D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01622 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.06648 0.07369 0.15881 0.16000 0.16312 0.22393 0.23409 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25037 0.33034 0.34345 0.34402 0.42649 0.42656 0.45102 0.46474 0.46485 0.47123 0.52135 0.57164 0.57318 0.57349 0.58798 RFO step: Lambda=-7.48097923D-05 EMin= 8.79598053D-03 1 2 3 0.00324016 0.00001432 0.00000000 0.00003041 0.00002859 0.00002859 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 3.85276 2.62568 2.62569 2.62121 2.62125 2.61651 2.67265 2.67273 2.83436 2.66355 2.66351 2.66570 2.66562 2.07703 2.07705 2.04357 2.11982 2.11979 2.08298 2.06977 2.13043 2.08293 2.06980 2.13045 2.10735 2.09196 2.08386 2.10729 2.09200 2.08389 1.94152 1.82632 1.82631 1.95941 1.95932 1.94203 2.09453 2.09455 2.09410 -3.13279 0.01177 0.00728 -3.13134 3.13315 -0.01204 -0.00693 3.13106 1.57198 -0.46800 -2.67129 -1.57119 2.67201 0.46872 0.00218 3.13936 3.14083 -0.00518 -0.00296 -3.13944 -3.14098 0.00573 0.00386 -3.13514 3.14039 0.00138 -0.00343 3.13557 -3.14065 -0.00165 0.00134 0.00165 0.00165 -0.00054 -0.00055 -0.00020 -0.00074 -0.00077 -0.00247 -0.00182 -0.00181 -0.00111 -0.00109 -0.00094 -0.00094 -0.00089 0.00045 0.00045 -0.00042 -0.00011 0.00053 -0.00041 -0.00012 0.00053 -0.00018 0.00018 0.00000 -0.00017 0.00018 0.00000 -0.00066 -0.00007 -0.00007 0.00017 0.00019 0.00038 0.00008 0.00008 -0.00017 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00040 -0.00039 -0.00001 0.00039 -0.00040 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00267 0.00428 0.00427 0.00348 0.00347 0.00341 0.00030 0.00026 -0.00231 -0.00089 -0.00089 -0.00033 -0.00032 0.00006 0.00007 -0.00324 0.00158 0.00166 -0.00125 -0.00099 0.00225 -0.00126 -0.00098 0.00224 0.00047 0.00010 -0.00057 0.00048 0.00010 -0.00058 -0.00129 -0.00493 -0.00495 0.00200 0.00198 0.00648 0.00006 0.00004 -0.00010 0.00057 0.00035 0.00046 0.00024 -0.00040 -0.00035 -0.00029 -0.00025 0.00004 0.00581 -0.00577 -0.00007 0.00570 -0.00589 -0.00005 -0.00037 0.00017 -0.00015 -0.00039 0.00020 -0.00043 0.00016 0.00049 0.00067 -0.00010 0.00008 -0.00023 -0.00040 0.00009 -0.00009 0.01072 0.00122 0.00122 -0.00257 -0.00259 -0.00191 -0.00148 -0.00151 -0.00639 -0.00334 -0.00332 -0.00206 -0.00201 -0.00304 -0.00306 -0.00217 0.00110 0.00107 -0.00125 -0.00004 0.00128 -0.00122 -0.00005 0.00127 -0.00095 0.00074 0.00022 -0.00093 0.00072 0.00021 -0.00329 0.00004 0.00007 0.00033 0.00044 0.00228 0.00040 0.00042 -0.00082 -0.00019 0.00066 -0.00104 -0.00019 -0.00043 -0.00023 0.00042 0.00062 0.00027 0.00216 -0.00153 -0.00062 0.00127 -0.00242 -0.00039 0.00045 -0.00123 -0.00039 0.00163 -0.00025 0.00143 -0.00044 -0.00093 -0.00112 0.00093 0.00074 0.00030 0.00049 -0.00052 -0.00033 0.01339 0.00550 0.00549 0.00091 0.00087 0.00150 -0.00118 -0.00125 -0.00870 -0.00423 -0.00421 -0.00239 -0.00234 -0.00298 -0.00298 -0.00540 0.00268 0.00272 -0.00250 -0.00103 0.00353 -0.00249 -0.00103 0.00352 -0.00049 0.00084 -0.00035 -0.00045 0.00083 -0.00038 -0.00459 -0.00489 -0.00489 0.00223 0.00232 0.00860 0.00046 0.00046 -0.00093 0.00038 0.00100 -0.00058 0.00005 -0.00083 -0.00059 0.00013 0.00037 0.00031 0.00803 -0.00736 -0.00070 0.00702 -0.00836 -0.00044 0.00008 -0.00106 -0.00054 0.00124 -0.00004 0.00100 -0.00028 -0.00044 -0.00045 0.00083 0.00082 0.00007 0.00009 -0.00043 -0.00042 3.86614 2.63118 2.63118 2.62212 2.62213 2.61801 2.67147 2.67148 2.82566 2.65932 2.65929 2.66331 2.66328 2.07405 2.07406 2.03817 2.12250 2.12251 2.08047 2.06874 2.13396 2.08045 2.06877 2.13397 2.10687 2.09280 2.08351 2.10684 2.09283 2.08351 1.93692 1.82142 1.82141 1.96164 1.96164 1.95064 2.09500 2.09501 2.09317 -3.13241 0.01277 0.00671 -3.13129 3.13232 -0.01263 -0.00680 3.13143 1.57229 -0.45997 -2.67865 -1.57189 2.67903 0.46036 0.00174 3.13943 3.13977 -0.00573 -0.00172 -3.13948 -3.13997 0.00545 0.00342 -3.13559 3.14122 0.00220 -0.00336 3.13565 -3.14108 -0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002474 0.000654 0.009867 0.003248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.834895e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 7 7 8 9 10 11 12 12 12 8 9 10 11 13 8 9 12 11 10 13 13 14 15 2.0388 1.3894 1.3895 1.3871 1.3871 1.3846 1.4143 1.4143 1.4999 1.4095 1.4095 1.4106 1.4106 1.0991 1.0991 -DE/DX = 0.0013|-DE/DX = 0.0017|-DE/DX = 0.0016|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0025|-DE/DX = -0.0018|-DE/DX = -0.0018|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0009|-DE/DX = -0.0009 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 8 9 2 2 7 3 3 7 4 4 9 5 5 8 1 1 1 7 7 14 6 6 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 9 12 12 7 11 11 7 10 10 9 13 13 8 13 13 7 14 15 14 15 15 10 11 11 117.0881 121.4568 121.455 119.3457 118.5892 122.0649 119.3433 118.5905 122.0658 120.7425 119.8606 119.3963 120.7388 119.8627 119.398 111.2407 104.6402 104.6396 112.2657 112.2606 111.2704 120.0079 120.0087 119.9832 -DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 2 11 2 11 3 10 3 10 1 14 15 1 14 15 5 13 5 13 4 13 4 13 6 11 6 11 6 10 6 -179.4959 0.6742 0.4173 -179.4126 179.5162 -0.6901 -0.397 179.3968 90.068 -26.8145 -153.0536 -90.0226 153.0949 26.8557 0.1249 179.8719 179.9561 -0.2969 -0.1695 -179.8765 -179.9647 0.3283 0.2212 -179.6305 179.9308 0.0791 -0.1968 179.6549 -179.946 -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 = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 0 258.9709159999999 AuxInfo=1/0/N:12,7,8,9,11,10,13,1,2,3,5,4,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFFFFFC3C3C3C3C3CC3HH/rB:;;;;;;s2s7;s3s7;s4s9;s5s8;s1s7;s6s10s11;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 3.708018 0.000000 3.705567 4.747503 0.000000 5.744319 5.469313 2.726230 0.000000 5.747549 2.726309 5.469489 4.735503 0.000000 6.533135 4.731553 4.731323 2.733605 2.734097 0.000000 2.819508 2.373913 2.374142 3.638318 3.638332 4.129091 0.000000 3.590126 1.340127 3.642370 4.129217 2.368455 3.638205 1.394848 0.000000 3.588296 3.642282 1.340241 2.368310 4.129279 3.637969 1.394988 2.416101 0.000000 4.768737 4.129910 2.363652 1.339408 3.638018 2.367894 2.416037 2.789810 1.394876 0.000000 4.770034 2.363612 4.129933 3.637894 1.339560 2.368168 2.415922 1.394907 2.789719 2.415901 0.000000 1.945260 2.824031 2.821591 4.867650 4.869207 5.620498 1.491408 2.500781 2.499379 3.781375 3.782292 0.000000 5.261141 3.635465 3.635537 2.367887 2.367932 1.339323 2.789768 2.416064 2.416022 1.394863 1.394814 4.281176 0.000000 2.497089 2.497139 3.825116 5.711850 4.924173 6.120656 2.158525 2.670008 3.376809 4.540442 4.042550 1.094119 4.804748 0.000000 2.497269 3.827259 2.494277 4.922370 5.712420 6.119824 2.158885 3.377735 2.668666 4.041193 4.540743 1.094032 4.804147 1.771700 0.000000 0.8884928 0.3683462 0.2806555 -10.04627 -10.04235 -10.04231 -10.04141 -10.04139 -9.97980 -9.97752 -1.19558 -1.19017 -1.18543 -1.17660 -1.17200 -0.86573 -0.80076 -0.74566 -0.74387 -0.66843 -0.63218 -0.60768 -0.56952 -0.56086 -0.53591 -0.51764 -0.50966 -0.49741 -0.49559 -0.46095 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6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S 1.21433 0.77238 1.27094 1.37523 1.01140 0.46797 0.53410 0.22769 0.02260 0.02457 0.02133 1.13095 0.86132 1.02792 0.90929 1.35402 1.18618 1.39659 0.43673 0.34117 0.48393 1.13095 0.86132 1.02792 0.90930 1.35357 1.18670 1.39649 0.43649 0.34151 0.48391 1.13095 0.86131 1.02866 0.91057 1.35429 1.18023 1.39973 0.43537 0.34595 0.48523 1.13095 0.86131 1.02867 0.91059 1.35355 1.18077 1.39986 0.43504 0.34631 0.48531 1.13096 0.86130 1.02928 0.91123 1.10272 1.43692 1.39291 0.30419 0.47626 0.48082 1.17423 0.81404 0.74753 0.36668 0.90593 0.90499 0.84016 -0.11126 -0.12779 0.27441 1.17428 0.81397 0.77078 0.26780 0.89488 0.78515 0.88789 0.03284 0.03096 0.17902 1.17428 0.81397 0.77077 0.26792 0.89437 0.78559 0.88784 0.03220 0.03056 0.17912 1.17425 0.81405 0.77045 0.26278 0.90094 0.77325 0.90796 0.06831 0.03707 0.20259 1.17425 0.81405 0.77043 0.26288 0.90048 0.77361 0.90801 0.06811 0.03706 0.20270 1.17427 0.81418 0.71328 0.90793 0.85020 1.00477 0.80810 0.09649 0.34886 0.13809 1.17425 0.81407 0.77007 0.26343 0.71959 0.96180 0.89785 0.02438 0.07536 0.19761 0.50851 0.17604 0.50852 0.17594 -0.7550 0.0015 1.7228 1.8810 -86.9681 -88.8567 -76.7981 -0.0061 -3.9154 0.0019 -2.7605 -4.6491 7.4096 -0.0061 -3.9154 0.0019 114.8927 -0.0324 28.1283 36.1260 -0.0057 25.6254 34.7834 -0.0101 10.9954 -0.0193 -2268.1553 -1011.1764 -223.1262 0.0925 -136.4987 0.0874 0.0252 -98.7405 0.0210 -538.3163 -367.9249 -191.0843 0.0228 -39.3375 0.0408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.9709159999999 AuxInfo=1/0/N:12,7,8,9,11,10,13,1,2,3,5,4,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFFFFFC3C3C3C3C3CC3HH/rB:;;;;;;s2s7;s3s7;s4s9;s5s8;s1s7;s6s10s11;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 3.846207 0.000000 3.844988 4.838689 0.000000 5.937715 5.583802 2.783576 0.000000 5.938369 2.783505 5.583805 4.842378 0.000000 6.740716 4.827361 4.827387 2.793715 2.793743 0.000000 2.936325 2.420112 2.420121 3.734832 3.734800 4.237502 0.000000 3.732565 1.389448 3.688640 4.194501 2.430916 3.701617 1.414308 0.000000 3.732082 3.688660 1.389453 2.430918 4.194498 3.701605 1.414347 2.412961 0.000000 4.928843 4.196750 2.406561 1.387084 3.708679 2.420866 2.470550 2.807428 1.409467 0.000000 4.929353 2.406562 4.196727 3.708631 1.387108 2.420838 2.470527 1.409491 2.807400 2.443033 0.000000 2.038791 2.878791 2.878739 4.972819 4.972808 5.737354 1.499879 2.542425 2.542435 3.846409 3.846413 0.000000 5.427954 3.694952 3.694975 2.421214 2.421223 1.384597 2.852906 2.434816 2.434809 1.410626 1.410584 4.352764 0.000000 2.549017 2.528711 3.895627 5.827450 5.017045 6.239488 2.169557 2.710276 3.424151 4.611774 4.102983 1.099120 4.878243 0.000000 2.549012 3.895406 2.528932 5.017117 5.827232 6.239389 2.169499 3.423971 2.710323 4.102995 4.611578 1.099125 4.878149 1.814564 0.000000 0.8535704 0.3453826 0.2651141 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 3321 NPrTT= 17469 LenC2= 3095 LenP2D= 11068. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 1.75D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -779.618437662843 -779.625453864241 -0.007016201399 -779.688468147863 -0.063014283621 -779.690005462380 -0.001537314517 -779.695072425843 -0.005066963463 -779.695226124018 -0.000153698175 -779.695243066840 -0.000016942822 -779.695244626247 -0.000001559408 -779.695244666347 -0.000000040100 -779.695244679823 -0.000000013476 -779.695244680509 -0.000000000686 -779.695244680574 -0.000000000065 -779.695244680582 -0.000000000009 -779.695244681 13 7.684262045421e+02 -3.428864522576e+03 1.084324566592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473595. IVT= 75145 IEndB= 75145 NGot= 4160749568 MDV= 4118533634 LenX= 4118533634 LenY= 4118514968 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.97057684e-01 5.81236400e-04 6.77817419e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 9 9 9 9 9 6 6 6 6 6 6 6 1 1 -0.017272529 -0.000018654 -0.024581402 -0.019558686 0.034952703 0.003254573 -0.019576716 -0.034816018 0.003206337 0.021568619 -0.035112579 -0.003244281 0.021549996 0.034965984 -0.003288817 0.038389076 -0.000012199 -0.006034292 -0.020231870 -0.000243218 0.006907762 0.019429463 -0.029602541 -0.002258282 0.019592356 0.029575759 -0.002095169 -0.013026400 0.016132748 0.001334867 -0.012919153 -0.016009764 0.001517388 0.006233738 0.000255052 0.021928860 -0.023954613 -0.000018921 0.003844619 -0.000126823 0.004229488 -0.000248170 -0.000096458 -0.004277838 -0.000243992 0.038389076 0.017651365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.708638293513 -779.709099754584 -0.000461461071 -779.709068793943 0.000030960641 -779.709232260827 -0.000163466884 -779.709234420532 -0.000002159706 -779.709234664372 -0.000000243839 -779.709234688955 -0.000000024584 -779.709234692113 -0.000000003158 -779.709234692523 -0.000000000409 -779.709234692539 -0.000000000016 -779.709234692537 0.000000000002 -779.709234693 11 7.675169723167e+02 -3.394112292232e+03 1.067531679915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473595. IVT= 75145 IEndB= 75145 NGot= 4160749568 MDV= 4118533634 LenX= 4118533634 LenY= 4118514968 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= 9180 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 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 -24.334151 -24.331144 -24.331139 -24.330536 -24.330531 -10.060071 -10.055309 -10.055267 -10.054975 -10.054968 -9.994390 -9.991306 -1.175721 -1.169739 -1.165853 -1.158104 -1.154891 -0.868064 -0.792977 -0.748987 -0.745607 -0.672697 -0.630784 -0.610204 -0.561360 -0.555271 -0.530715 -0.511808 -0.502874 -0.489145 -0.486400 -0.449944 -0.447166 -0.438478 -0.418129 -0.414642 -0.413049 -0.394199 -0.388584 -0.387177 -0.378958 -0.371874 -0.359248 -0.333801 -0.275742 -0.265985 -0.260314 -0.259632 -0.119840 -0.091102 -0.083244 -0.055142 -0.014547 0.014665 0.031866 0.039840 0.047082 0.064658 0.068077 0.101309 0.124346 0.132406 0.133208 0.199566 0.205466 0.212059 0.215443 0.224950 0.258145 0.260728 0.282726 0.289451 0.307093 0.322098 0.330647 0.333988 0.334604 0.343711 0.356549 0.360520 0.379700 0.383241 0.400004 0.445337 0.453285 0.466633 0.473245 0.498843 0.500197 0.504460 0.517386 0.521404 0.640477 0.734046 0.774560 0.799452 0.813333 0.819370 0.831665 0.857141 0.866756 0.904256 0.910242 0.917650 0.963784 0.980912 0.998645 1.012258 1.034915 1.037287 1.050883 1.080698 1.090229 1.101049 1.129523 1.191174 1.322541 1.794380 1.865434 1.889024 1.932371 1.974891 6.318005 22.142939 22.428044 22.440751 22.518761 22.540222 22.577898 22.686354 52.894629 52.924296 52.940226 52.955701 52.974583 37.167385 37.167204 37.167348 37.167383 37.167474 15.956104 15.953847 15.958032 15.955321 15.956680 15.954285 15.957979 3.526157 3.589845 3.659319 3.746181 3.800350 1.729104 1.380782 2.191177 1.272859 1.596346 2.222476 1.888073 1.568120 2.664953 2.908372 2.772867 2.660375 2.543170 1.685932 2.362189 1.890699 2.188119 2.917916 1.392808 3.019586 3.236296 3.241285 1.505944 3.259271 2.875883 2.997899 2.292380 1.677489 2.238112 0.984501 0.742608 1.663495 2.114640 2.904100 1.706963 2.757019 2.610134 0.963197 0.544832 0.983902 1.730992 3.446174 3.204517 1.523332 1.512403 1.295706 1.830960 1.724058 1.444413 1.667724 1.385482 1.531402 1.187468 2.225007 1.346295 2.228152 1.723846 2.641042 1.661146 2.797002 2.646566 1.769168 1.656112 1.619748 1.516157 1.319463 2.029220 1.203213 1.798873 1.380438 1.626776 2.491340 2.904626 2.555512 3.115044 2.281152 1.973459 3.308684 2.953456 3.010406 2.964657 3.313158 2.909167 3.252471 3.161763 3.393894 3.196647 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S 1.21653 0.77139 1.24723 1.37320 1.01937 0.46880 0.54698 0.26477 0.02288 0.02562 0.02068 1.13100 0.86128 1.02999 0.91698 1.34928 1.16748 1.39650 0.44649 0.35597 0.49147 1.13100 0.86128 1.02999 0.91698 1.34879 1.16797 1.39650 0.44627 0.35619 0.49146 1.13101 0.86126 1.03149 0.91774 1.34509 1.16270 1.40165 0.44009 0.35967 0.49095 1.13101 0.86126 1.03149 0.91774 1.34464 1.16316 1.40163 0.43989 0.35989 0.49094 1.13101 0.86126 1.03187 0.91788 1.08128 1.43598 1.39186 0.32079 0.47958 0.48639 1.17429 0.81406 0.74952 0.38689 0.90249 0.88900 0.83263 -0.11781 -0.15231 0.26253 1.17439 0.81396 0.76986 0.33501 0.88090 0.76429 0.87514 0.02483 0.01413 0.18702 1.17439 0.81396 0.76986 0.33502 0.88054 0.76466 0.87514 0.02484 0.01408 0.18701 1.17433 0.81408 0.76680 0.30848 0.88627 0.75714 0.89897 0.07136 0.03618 0.20482 1.17433 0.81408 0.76680 0.30848 0.88594 0.75746 0.89897 0.07131 0.03625 0.20482 1.17437 0.81419 0.71756 0.89872 0.83416 1.00381 0.77774 0.09400 0.32524 0.16139 1.17435 0.81408 0.76841 0.31765 0.70516 0.94669 0.88288 0.02059 0.03845 0.20245 0.50502 0.18465 0.50502 0.18466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F F F F F C C C C C C C H H 0.022556 -0.146438 -0.146429 -0.141658 -0.141669 -0.137912 0.258710 0.160448 0.160500 0.081574 0.081555 -0.801165 0.129279 0.310328 0.310319 0.00000 -3.06067027e-01 5.24409653e-04 7.15405570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7779 0.0013 1.8184 1.9778 -87.9832 -90.1790 -77.3625 -0.0049 -4.1116 0.0043 -2.8083 -5.0041 7.8124 -0.0049 -4.1116 0.0043 117.7018 -0.0317 29.0918 36.9454 -0.0067 26.6580 35.6483 -0.0144 11.1510 -0.0129 -2410.2416 -1051.9599 -235.4487 0.3604 -144.4996 0.3316 0.0978 -107.3800 0.0784 -567.6259 -390.1157 -199.4915 0.0594 -42.9082 0.1108 0 -779.7092347 5.086E-9 0.001279 -2.0878958,-3.7204305,5.8083263,-0.0036276,-3.0569041,0.0031959 C01[X(C7H2Br1F5)] -0.306067 0.0005244 0.7154056 @ -0.000539395 0.000000926 -0.001241206 -0.000894297 0.001386440 0.000140367 -0.000890598 -0.001382557 0.000159591 -0.000387634 0.000395181 0.000025086 -0.000388172 -0.000408546 0.000044500 -0.000196659 -0.000000842 0.000030232 -0.003191939 -0.000009767 -0.000067293 0.003027459 -0.002630290 -0.000473216 0.002997509 0.002634273 -0.000532263 -0.000864024 0.000424639 0.000240057 -0.000888486 -0.000387427 0.000177902 0.002629995 -0.000008724 0.003294683 -0.000846950 -0.000014885 0.000122664 0.000219368 -0.000507579 -0.000959316 0.000213823 0.000509156 -0.000961790 258.9709159999999 AuxInfo=1/0/N:12,7,8,9,11,10,13,1,2,3,5,4,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFFFFFC3C3C3C3C3CC3HH/rB:;;;;;;s2s7;s3s7;s4s9;s5s8;s1s7;s6s10s11;s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074484 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H2BrF5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.9709159999999 0 1 AuxInfo=1/0/N:12,7,8,9,11,10,13,1,2,3,5,4,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFFFFFC3C3C3C3C3CC3HH/rB:;;;;;;s2s7;s3s7;s4s9;s5s8;s1s7;s6s10s11;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21813.inp" -scrdir="/scratch/" chk=000074484-Freq.chk nprocshared=8 mem=31GB #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 000074484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 19 19 19 19 19 12 12 12 12 12 12 12 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 1 1 0 0 0 0 0 0 0 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 (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| 0.003315 0.001292 0.011743 0.005023 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.417487e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.3543944188 135 315 135 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.9709159999999 AuxInfo=1/0/N:12,7,8,9,11,10,13,1,2,3,5,4,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFFFFFC3C3C3C3C3CC3HH/rB:;;;;;;s2s7;s3s7;s4s9;s5s8;s1s7;s6s10s11;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 3.846207 0.000000 3.844988 4.838689 0.000000 5.937715 5.583801 2.783576 0.000000 5.938369 2.783505 5.583805 4.842378 0.000000 6.740716 4.827361 4.827387 2.793715 2.793743 0.000000 2.936325 2.420112 2.420121 3.734832 3.734801 4.237502 0.000000 3.732564 1.389448 3.688640 4.194502 2.430917 3.701618 1.414308 0.000000 3.732082 3.688659 1.389453 2.430918 4.194498 3.701605 1.414347 2.412961 0.000000 4.928843 4.196750 2.406562 1.387084 3.708680 2.420865 2.470551 2.807429 1.409467 0.000000 4.929352 2.406561 4.196727 3.708631 1.387109 2.420839 2.470527 1.409491 2.807399 2.443033 0.000000 2.038791 2.878792 2.878739 4.972819 4.972809 5.737354 1.499879 2.542425 2.542435 3.846410 3.846413 0.000000 5.427954 3.694951 3.694975 2.421214 2.421223 1.384597 2.852906 2.434816 2.434809 1.410626 1.410584 4.352764 0.000000 2.549017 2.528711 3.895626 5.827450 5.017046 6.239488 2.169557 2.710276 3.424151 4.611774 4.102982 1.099119 4.878243 0.000000 2.549012 3.895406 2.528932 5.017116 5.827233 6.239390 2.169499 3.423971 2.710323 4.102996 4.611578 1.099125 4.878149 1.814564 0.000000 C7H2BrF5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.9709159999999 AuxInfo=1/0/N:12,7,8,9,11,10,13,1,2,3,5,4,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15BrFFFFFC3C3C3C3C3CC3HH/rB:;;;;;;s2s7;s3s7;s4s9;s5s8;s1s7;s6s10s11;s12;s12;/rC:;;;;;;;;;;;;;;; 0.8535703 0.3453826 0.2651142 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= 3321 NPrTT= 17469 LenC2= 3095 LenP2D= 11068. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 1.75D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -779.633707094170 -779.628266967586 0.005440126584 -779.704295942310 -0.076028974724 -779.704373436961 -0.000077494651 -779.709119759618 -0.004746322657 -779.709202961415 -0.000083201797 -779.709214565784 -0.000011604369 -779.709216858019 -0.000002292235 -779.709216888887 -0.000000030868 -779.709216906343 -0.000000017455 -779.709216907058 -0.000000000715 -779.709216907083 -0.000000000025 -779.709216907094 -0.000000000011 -779.709216907 13 7.675169262039e+02 -3.394112253883e+03 1.067531716353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473811. IVT= 75361 IEndB= 75361 NGot= 4160749568 MDV= 4118533418 LenX= 4118533418 LenY= 4118514752 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749279 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43403320. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.70D-15 2.08D-09 XBig12= 2.84D+02 9.93D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.70D-15 2.08D-09 XBig12= 7.50D+01 1.74D+00. 45 vectors produced by pass 2 Test12= 8.70D-15 2.08D-09 XBig12= 4.27D-01 1.78D-01. 45 vectors produced by pass 3 Test12= 8.70D-15 2.08D-09 XBig12= 6.58D-04 6.59D-03. 45 vectors produced by pass 4 Test12= 8.70D-15 2.08D-09 XBig12= 6.11D-07 1.49D-04. 12 vectors produced by pass 5 Test12= 8.70D-15 2.08D-09 XBig12= 7.71D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 8.70D-15 2.08D-09 XBig12= 3.85D-14 2.84D-08. 1 vectors produced by pass 7 Test12= 8.70D-15 2.08D-09 XBig12= 1.89D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 241 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.801 0.004 91.767 -0.438 0.005 56.818 240.529 0.015 201.552 -8.970 0.013 97.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT353.100S Tue Jun 6 16:04:09 2017 -24.33415 -24.33114 -24.33113 -24.33053 -24.33053 -10.06008 -10.05530 -10.05526 -10.05497 -10.05496 -9.99440 -9.99131 -1.17572 -1.16974 -1.16585 -1.15810 -1.15489 -0.86807 -0.79298 -0.74898 -0.74561 -0.67270 -0.63078 -0.61021 -0.56136 -0.55527 -0.53071 -0.51181 -0.50287 -0.48914 -0.48640 -0.44994 -0.44717 -0.43848 -0.41813 -0.41464 -0.41305 -0.39420 -0.38858 -0.38718 -0.37896 -0.37187 -0.35925 -0.33380 -0.27575 -0.26598 -0.26031 -0.25965 -0.11984 -0.09110 -0.08324 -0.05515 -0.01454 0.01466 0.03181 0.03982 0.04703 0.06465 0.06808 0.10130 0.12434 0.13238 0.13319 0.19958 0.20551 0.21208 0.21546 0.22494 0.25810 0.26071 0.28273 0.28951 0.30707 0.32209 0.33065 0.33402 0.33460 0.34373 0.35655 0.36051 0.37964 0.38323 0.39999 0.44531 0.45325 0.46672 0.47308 0.49880 0.50018 0.50446 0.51738 0.52140 0.64040 0.73405 0.77456 0.79945 0.81333 0.81936 0.83169 0.85714 0.86676 0.90425 0.91024 0.91765 0.96378 0.98091 0.99867 1.01226 1.03490 1.03738 1.05087 1.08070 1.09025 1.10109 1.12950 1.19119 1.32251 1.79438 1.86543 1.88901 1.93236 1.97490 6.31798 22.14294 22.42805 22.44075 22.51875 22.54023 22.57789 22.68635 52.89463 52.92430 52.94023 52.95570 52.97459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F F F F F C C C C C C C H H 0.022565 -0.146440 -0.146430 -0.141657 -0.141669 -0.137937 0.258689 0.160443 0.160493 0.081516 0.081500 -0.801173 0.129408 0.310349 0.310341 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 F C C C C C C C 0.022565 -0.146440 -0.146430 -0.141657 -0.141669 -0.137937 0.258689 0.160443 0.160493 0.081516 0.081500 -0.180482 0.129408 0.00000 -1.97505217e-01 3.13405734e-04 7.52691020e-01 1.29801088e+02 4.08580663e-03 9.17672389e+01 -4.38144826e-01 5.28283054e-03 5.68181623e+01 -0.0008 -0.0008 -0.0007 6.4709 8.3960 10.8815 38.0354 56.9593 121.4262 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 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 38.0073 56.9486 121.4220 122.3481 162.4654 213.0470 251.6960 256.5977 270.3744 285.7006 305.9284 361.5746 372.7230 425.6799 437.9126 525.5902 541.3092 583.9263 633.4953 659.4646 689.3473 748.0487 854.1231 923.8181 946.4938 1071.0673 1087.6196 1157.3205 1231.0721 1243.8699 1364.5667 1388.8014 1452.7022 1456.9029 1462.0660 1601.7128 1615.3952 3074.0160 3156.7794 12.9380 21.2450 18.5786 21.0815 19.5283 14.0652 8.6690 18.4342 3.1747 15.3553 14.3537 12.5027 12.6196 14.6610 12.3702 10.6721 10.5067 9.3237 12.1505 9.3877 4.4961 10.5280 2.7287 10.4823 2.7264 7.4761 10.1166 1.2698 1.2470 6.1244 9.4264 10.4335 1.1260 9.8440 11.4638 10.6944 11.7820 1.0571 1.1112 0.0110 0.0406 0.1614 0.1859 0.3037 0.3761 0.3236 0.7151 0.1367 0.7385 0.7915 0.9630 1.0329 1.5652 1.3977 1.7370 1.8139 1.8731 2.8730 2.4054 1.2588 3.4710 1.1729 5.2708 1.4391 5.0531 7.0508 1.0020 1.1135 5.5830 10.3415 11.8566 1.4000 12.3107 14.4381 16.1650 18.1145 5.8856 6.5241 0.5808 0.3217 0.0016 0.4450 0.0972 3.9885 0.9709 0.0440 2.7856 0.6741 3.7272 2.0086 0.0000 0.0003 8.1312 2.4165 20.5079 39.0371 0.0129 6.1108 0.0000 4.1717 28.7496 46.4221 126.3850 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