Gaussian 09 GINC-KIMIK2024 CBGUSER 000069542 EM64L-G09RevD.01 3-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 259.4398095999999 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15772.inp" -scrdir="/scratch/" chk=000069542.chk nprocshared=4 mem=7GB #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 000069542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 13 13 14 11 11 11 12 12 12 8 9 11 10 12 13 15 14 16 14 17 18 1.8097 1.8075 1.809 1.3652 1.365 1.364 1.3949 1.395 1.4933 1.3949 1.4936 1.3948 1.0823 1.3949 1.0865 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 10 7 7 13 8 8 14 1 1 1 2 2 3 4 4 4 5 5 6 9 9 14 10 10 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 11 11 10 12 12 13 15 15 14 16 16 2 3 7 3 7 7 5 6 8 6 8 8 14 17 17 13 18 18 119.9921 120.9689 119.039 119.9979 120.9693 119.0328 120.0082 125.7765 114.2153 120.0021 121.2276 118.7703 105.6484 107.9488 110.7626 105.8649 115.6649 110.5332 105.2032 105.6449 113.5402 105.6585 113.5085 112.5427 119.9958 120.1092 119.895 120.0039 120.0117 119.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 7 10 10 10 7 7 15 15 8 8 16 16 9 9 17 17 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 12 10 12 13 15 13 15 1 2 3 1 2 3 14 16 14 16 4 5 6 4 5 6 14 17 14 17 13 18 13 18 10 18 10 18 0.0 179.9554 -179.9992 -0.0437 0.0 -179.9945 179.9992 0.0046 179.9935 -59.8599 60.3946 -0.0056 120.1409 -119.6046 0.0 179.987 -179.9563 0.0306 -179.9563 -59.8609 60.0887 -0.0004 120.095 -119.9554 0.0 179.9983 179.9952 -0.0065 0.0 -179.9968 -179.9873 0.0159 0.0 179.9968 -179.9983 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 5460 NPrTT= 26868 LenC2= 4875 LenP2D= 15791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.01258 0.01667 0.02150 0.02153 0.02156 0.02158 0.02160 0.02238 0.03066 0.04959 0.10165 0.10806 0.10922 0.11594 0.14363 0.15793 0.16004 0.16189 0.18690 0.21943 0.22691 0.23001 0.24348 0.24588 0.25060 0.25636 0.25659 0.27423 0.30932 0.31570 0.32750 0.35155 0.35265 0.35309 0.35798 0.37293 0.40693 0.42512 0.45802 0.46421 0.46901 0.48065 0.49429 0.52386 0.52754 0.63108 1.12470 RFO step: Lambda=-2.77960811D-07. 1 2 3 0.00152461 0.00000199 0.00000000 0.00000181 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.57251 3.51899 3.54233 2.69152 2.65083 2.68779 2.71901 2.68224 2.89267 2.67932 2.87516 2.66227 2.06179 2.66007 2.06487 2.65788 2.06838 2.06758 2.04939 2.17903 2.05426 2.08395 2.21515 1.98374 2.13704 2.07326 2.07285 2.12780 2.07146 2.08381 1.82765 1.84095 1.97205 1.91509 1.97121 1.92998 1.83344 1.82882 1.93688 1.86974 2.01759 1.96338 2.09066 2.08461 2.10791 2.07705 2.09378 2.11234 -0.03336 3.13829 -3.13980 0.03184 0.02476 -3.12442 3.13377 -0.01541 -2.91895 -0.84836 1.30532 0.25789 2.32848 -1.80103 0.01979 -3.13826 3.13516 -0.02290 -2.71227 -0.62709 1.52828 0.45790 2.54308 -1.58473 -0.00123 3.13801 -3.13523 0.00400 0.00427 -3.14152 -3.12074 0.01665 -0.01367 3.13217 3.13031 -0.00703 0.00001 0.00000 0.00010 0.00000 0.00006 -0.00005 0.00002 -0.00002 0.00003 0.00001 0.00009 0.00003 0.00001 0.00003 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00015 0.00015 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00008 -0.00008 -0.00002 -0.00012 0.00003 0.00011 0.00005 0.00004 -0.00011 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00016 0.00005 0.00006 0.00017 -0.00029 0.00001 0.00000 -0.00014 -0.00002 -0.00007 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00029 0.00028 0.00001 -0.00010 0.00009 -0.00001 -0.00008 0.00009 0.00010 -0.00004 -0.00009 -0.00007 0.00015 -0.00005 -0.00012 0.00007 0.00009 0.00017 -0.00012 -0.00007 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00004 0.00061 0.00108 0.00063 0.00111 -0.00042 -0.00040 -0.00044 -0.00042 -0.00050 -0.00033 -0.00036 -0.00047 -0.00030 -0.00033 -0.00027 -0.00022 -0.00069 -0.00064 -0.00271 -0.00288 -0.00281 -0.00226 -0.00243 -0.00236 -0.00014 -0.00009 -0.00016 -0.00011 -0.00030 -0.00020 -0.00034 -0.00025 0.00050 0.00040 0.00045 0.00035 -0.00024 -0.00001 0.00037 -0.00006 0.00008 -0.00008 0.00014 0.00000 0.00029 0.00001 0.00030 0.00006 0.00002 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00005 0.00006 -0.00002 -0.00001 -0.00022 0.00023 0.00003 0.00011 -0.00014 0.00003 -0.00001 -0.00002 -0.00019 0.00014 0.00012 0.00015 0.00003 -0.00022 -0.00043 0.00006 0.00029 0.00014 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00046 -0.00031 -0.00027 -0.00011 0.00025 0.00023 0.00007 0.00006 0.00093 0.00078 0.00083 0.00113 0.00098 0.00103 0.00032 0.00018 0.00018 0.00004 -0.00044 -0.00084 -0.00071 -0.00028 -0.00069 -0.00056 0.00013 -0.00012 0.00015 -0.00011 0.00007 -0.00018 0.00020 -0.00004 -0.00029 -0.00004 -0.00004 0.00021 -0.00017 -0.00016 0.00043 0.00000 0.00025 -0.00036 0.00015 0.00000 0.00015 -0.00001 0.00023 0.00003 0.00002 0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00005 0.00010 -0.00006 0.00000 -0.00052 0.00050 0.00004 0.00000 -0.00004 0.00002 -0.00009 0.00006 -0.00010 0.00009 0.00003 0.00008 0.00017 -0.00027 -0.00055 0.00014 0.00038 0.00031 -0.00020 -0.00007 0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00014 0.00077 0.00036 0.00099 -0.00017 -0.00016 -0.00037 -0.00036 0.00043 0.00045 0.00048 0.00065 0.00067 0.00070 0.00005 -0.00004 -0.00051 -0.00060 -0.00315 -0.00372 -0.00352 -0.00254 -0.00312 -0.00292 -0.00001 -0.00021 -0.00001 -0.00022 -0.00023 -0.00038 -0.00014 -0.00029 0.00020 0.00036 0.00041 0.00057 3.57235 3.51882 3.54275 2.69152 2.65108 2.68743 2.71916 2.68224 2.89282 2.67931 2.87539 2.66230 2.06180 2.66011 2.06484 2.65791 2.06839 2.06759 2.04934 2.17913 2.05420 2.08395 2.21463 1.98425 2.13709 2.07327 2.07281 2.12783 2.07137 2.08387 1.82755 1.84104 1.97207 1.91517 1.97138 1.92971 1.83289 1.82896 1.93726 1.87005 2.01738 1.96331 2.09066 2.08464 2.10788 2.07704 2.09383 2.11231 -0.03322 3.13906 -3.13944 0.03284 0.02459 -3.12458 3.13340 -0.01577 -2.91851 -0.84791 1.30580 0.25854 2.32915 -1.80033 0.01985 -3.13830 3.13465 -0.02350 -2.71542 -0.63081 1.52476 0.45536 2.53997 -1.58765 -0.00123 3.13780 -3.13525 0.00379 0.00404 3.14128 -3.12088 0.01636 -0.01347 3.13253 3.13072 -0.00646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000043 0.007134 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 13 13 14 11 11 11 12 12 12 8 9 11 10 12 13 15 14 16 14 17 18 1.8905 1.8622 1.8745 1.4243 1.4028 1.4223 1.4388 1.4194 1.5307 1.4178 1.5215 1.4088 1.091 1.4077 1.0927 1.4065 1.0945 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 8 8 9 7 7 10 7 7 13 8 8 14 1 1 1 2 2 3 4 4 4 5 5 6 9 9 14 10 10 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 11 11 10 12 12 13 15 15 14 16 16 2 3 7 3 7 7 5 6 8 6 8 8 14 17 17 13 18 18 117.4213 124.8492 117.7004 119.4015 126.9187 113.6602 122.4436 118.7893 118.7657 121.9142 118.6857 119.3935 104.7166 105.4785 112.9899 109.7265 112.942 110.5797 105.0484 104.7837 110.9751 107.1283 115.5992 112.4934 119.7862 119.4392 120.7745 119.0063 119.965 121.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 7 10 10 10 7 7 15 15 8 8 16 16 9 9 17 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 12 10 12 13 15 13 15 1 2 3 1 2 3 14 16 14 16 4 5 6 4 5 6 14 17 14 17 13 18 13 18 10 18 10 -1.9112 179.8105 -179.8972 1.8246 1.4184 -179.0162 179.5517 -0.883 -167.2434 -48.6074 74.7896 14.7758 133.4118 -103.1912 1.1341 -179.8093 179.6313 -1.3121 -155.4017 -35.9298 87.5639 26.2359 145.7079 -90.7985 -0.0702 179.7947 -179.6357 0.2293 0.2449 180.0039 -178.8053 0.9538 -0.7832 179.4604 179.3537 -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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.4398095999999 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2.668033 3.643201 3.225232 2.466481 1.417835 2.788978 0.000000 1.890492 1.862168 1.874518 4.543785 3.050472 3.785818 1.530733 2.632580 2.525418 3.907018 0.000000 5.064504 3.249446 3.757779 1.424291 1.402760 1.422319 2.648599 1.521468 3.894951 2.461002 3.227931 0.000000 4.367470 5.172236 4.911715 4.948694 5.193530 5.066145 2.478892 2.839332 1.408814 2.424823 3.847877 4.351808 0.000000 5.356194 5.452834 5.360619 4.049241 4.870890 4.498441 2.869054 2.470205 2.435492 1.407651 4.396966 3.793038 1.406487 0.000000 2.414795 4.249572 3.822080 5.821475 5.173207 5.457355 2.167171 3.433128 1.091050 3.879942 2.686250 4.800824 2.157436 3.416132 0.000000 6.294975 5.325756 5.518781 2.235892 3.858965 3.227388 3.450926 2.165986 3.881595 1.092681 4.792414 2.589841 3.414183 2.164546 4.972557 0.000000 4.859702 6.080044 5.723114 6.001602 6.266098 6.130850 3.458549 3.933663 2.167617 3.425343 4.692857 5.446044 1.094539 2.179811 2.471830 4.329798 0.000000 6.394784 6.503095 6.407158 4.631588 5.780026 5.270870 3.963065 3.455178 3.434695 2.171881 5.490999 4.631962 2.182139 1.094114 4.327744 2.490475 2.530502 0.000000 0.6090049 0.4439756 0.3273789 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= 169 169 169 169 169 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5460 NPrTT= 26868 LenC2= 4816 LenP2D= 15517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1985.72800435545 -1985.70035879875 0.027645556702 -1985.90703739216 -0.206678593417 -1985.91064092829 -0.003603536127 -1985.96117409133 -0.050533163041 -1985.96166530078 -0.000491209445 -1985.96186306776 -0.000197766986 -1985.96188485000 -0.000021782233 -1985.96215835819 -0.000273508195 -1985.96215852570 -0.000000167513 -1985.96215879922 -0.000000273518 -1985.96215926768 -0.000000468462 -1985.96215930611 -0.000000038424 -1985.96215930776 -0.000000001651 -1985.96215930796 -0.000000000197 -1985.96215930798 -0.000000000022 -1985.96215930798 -0.000000000002 -1985.96215931 17 1.980835955575e+03 -7.419630248844e+03 2.096230640997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98927702e+00 -8.73420237e-02 -1.57078849e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1 0.001440060 -0.033553180 0.002104088 0.016283944 -0.026082536 -0.031947818 0.018155039 -0.043789320 0.036421068 -0.016809110 0.040945765 -0.000763177 0.014516469 0.034997284 0.027978655 0.015524373 0.022705946 -0.032749795 0.007175634 -0.018862336 -0.005301383 -0.002083401 0.014851787 0.000970213 -0.020070367 -0.002931385 -0.000378176 -0.003993515 0.009719710 0.000179239 0.002374425 -0.003922455 0.003437320 -0.017593158 -0.000222315 -0.000014117 -0.008386293 0.002401122 0.000287051 -0.011045258 0.003870048 -0.000157779 0.010534423 -0.004557621 -0.000093606 0.003331672 0.004736784 0.000036436 -0.004458498 -0.003721870 0.000046165 -0.004896440 0.003414572 -0.000054385 0.043789320 0.016472586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1986.01851565185 -1986.01856497971 -0.000049327869 -1986.01856507653 -0.000000096813 -1986.01856524155 -0.000000165022 -1986.01856531562 -0.000000074065 -1986.01856531831 -0.000000002690 -1986.01856531867 -0.000000000369 -1986.01856531872 -0.000000000044 -1986.01856531869 0.000000000028 -1986.01856532 9 1.979397334323e+03 -7.297503664686e+03 2.035950430247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 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 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 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 -100.731074 -100.729532 -100.726583 -24.313101 -24.310230 -24.306244 -10.165788 -10.097850 -9.987022 -9.979981 -9.952302 -9.950298 -9.949997 -9.949571 -9.209975 -9.208437 -9.205270 -7.036611 -7.035274 -7.032097 -7.021672 -7.021471 -7.019960 -7.019856 -7.016947 -7.016681 -1.197728 -1.122117 -1.114742 -0.872229 -0.825301 -0.771322 -0.768188 -0.747529 -0.731133 -0.660804 -0.622628 -0.588240 -0.567386 -0.527478 -0.523416 -0.519404 -0.479060 -0.461505 -0.446020 -0.439911 -0.427852 -0.414760 -0.396876 -0.395192 -0.380601 -0.378013 -0.365227 -0.358288 -0.355235 -0.350081 -0.343968 -0.314539 -0.305870 -0.300173 -0.290430 -0.279269 -0.273336 -0.270430 -0.265316 -0.114320 -0.101864 -0.087235 -0.069394 -0.026159 0.015103 0.031242 0.040424 0.074128 0.101104 0.105322 0.119045 0.130823 0.141042 0.163792 0.200097 0.210057 0.217913 0.232277 0.237035 0.262694 0.273632 0.281638 0.297939 0.308260 0.323685 0.332239 0.335907 0.350133 0.363074 0.367005 0.372635 0.380405 0.393366 0.397616 0.414494 0.428817 0.442724 0.490703 0.507893 0.548723 0.569232 0.578120 0.582049 0.595763 0.604094 0.635044 0.651684 0.661878 0.670941 0.686767 0.710053 0.723833 0.730952 0.763732 0.784009 0.818594 0.824373 0.866192 0.885210 0.905522 0.916258 0.935036 0.951219 0.968842 0.976478 0.998154 1.010424 1.037195 1.081035 1.098797 1.113734 1.129444 1.148884 1.193260 1.240924 1.301446 1.449398 1.829309 1.870953 2.172571 5.849199 5.856472 5.870770 5.886191 5.889820 5.895617 5.904157 5.906662 5.927748 8.633481 8.698560 8.733086 22.199109 22.388318 22.460868 22.531968 22.542767 22.627954 22.640942 22.736449 52.918094 52.938599 53.053904 217.517319 217.579156 217.619007 137.016816 137.016817 137.016876 37.166080 37.166609 37.166819 15.965203 15.962689 15.955782 15.954240 15.954029 15.954466 15.954469 15.955424 21.398050 21.397986 21.398291 20.478294 20.477894 20.478210 20.497440 20.498035 20.498001 20.497860 20.498063 20.498290 3.289643 3.866792 3.878583 2.066786 1.719076 3.060348 3.121440 1.877732 1.829541 2.249598 2.114409 1.888294 2.012412 1.931172 2.711186 2.406140 1.611473 1.662983 1.531332 1.941980 1.413995 2.009030 3.029381 3.033166 2.177319 2.030958 3.048714 2.267996 1.880129 3.335483 2.307750 2.288479 2.386428 2.347908 2.139166 2.587928 1.402757 2.625128 1.793295 1.890871 3.014489 1.600707 2.556256 2.248295 3.153972 2.633265 3.890931 1.714166 2.492494 1.355607 1.398178 1.714235 1.651236 2.017598 1.263821 1.556688 1.408610 1.501385 1.397502 1.767016 1.501937 1.528788 2.066074 2.176263 1.889160 1.903890 1.719229 1.646230 1.944667 1.775838 1.749118 1.787003 2.058249 2.095295 2.358690 2.239601 1.815512 2.313291 1.807419 2.919907 2.514232 2.677052 3.031420 3.004767 2.615130 2.580972 3.022902 2.935541 2.628500 2.931578 3.094672 3.163142 3.124440 2.961657 3.138055 3.250267 3.400658 3.067096 3.175686 3.266802 3.082337 3.311486 3.270030 3.384561 3.263178 3.380214 3.252472 3.358835 3.299619 3.400052 3.222431 3.261414 3.210867 3.495596 2.944607 2.935542 2.935111 6.375562 6.411538 6.467669 16.521309 16.525470 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74388 1.22396 0.97512 1.01050 1.09574 0.90766 1.80290 1.78096 1.80270 0.22717 0.22964 0.22731 0.92634 0.63931 0.92310 0.93951 0.52273 0.93530 0.74388 1.22395 0.97512 1.01070 1.09782 0.91116 1.79291 1.80186 1.79166 0.22814 0.22708 0.22826 0.79761 0.91506 0.78192 0.74822 0.89722 0.69781 0.74388 1.22395 0.97510 1.01080 1.09667 0.91335 1.79956 1.80338 1.78341 0.22760 0.22711 0.22933 0.88240 0.93333 0.67185 0.88116 0.93685 0.55172 1.13103 0.86124 1.03036 0.91210 1.39791 1.14257 1.36942 0.49045 0.35107 0.48109 1.13103 0.86120 1.03208 0.91375 1.19972 1.39717 1.31319 0.36871 0.48251 0.44192 1.13105 0.86122 1.03209 0.91343 1.37810 1.40064 1.12547 0.47912 0.49220 0.34073 1.17439 0.81391 0.75406 0.36489 0.87956 0.89055 0.80684 -0.24848 -0.20239 0.19670 1.17431 0.81396 0.75175 0.45932 0.89055 0.89099 0.82917 -0.06069 -0.13944 0.22030 1.17439 0.81401 0.75709 0.55017 0.90326 0.96486 0.74325 -0.00858 0.18665 0.22694 1.17439 0.81402 0.75696 0.55759 0.90640 0.96511 0.74048 -0.01902 0.17756 0.22569 1.17485 0.81367 0.69753 1.17373 0.84413 0.77046 0.75484 0.18252 0.22439 0.19568 1.17488 0.81370 0.81066 0.38389 0.80758 0.77782 0.69493 0.10276 0.09667 0.07881 1.17442 0.81411 0.75977 0.53193 0.93909 0.92679 0.73795 0.10357 0.00974 0.22628 1.17442 0.81412 0.75831 0.53817 0.94223 0.92368 0.74013 0.10329 0.00491 0.22708 0.50986 0.23017 0.51077 0.21360 0.51360 0.23889 0.51354 0.23644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl F F F C C C C C C C C H H H H 0.086204 0.129624 0.108548 -0.167222 -0.141289 -0.154051 0.569973 0.169785 -0.312043 -0.299179 -0.831800 0.258290 -0.223654 -0.226335 0.259975 0.275639 0.247514 0.250022 0.00000 -1.97852468e+00 -3.01142960e-01 1.53251998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0289 -0.7654 0.0390 5.0870 -91.4105 -101.4078 -103.1082 -0.3687 -0.0584 -0.1419 7.2317 -2.7656 -4.4661 -0.3687 -0.0584 -0.1419 -125.9433 122.7825 -6.1375 -50.3097 45.3019 -5.7241 -19.4457 43.4973 -4.7322 2.2955 -1552.2631 -2047.2709 -513.6382 172.9476 -19.4553 173.4276 49.7235 -6.8667 50.0088 -604.1610 -381.3683 -444.5467 12.5983 -2.6108 50.7732 0 -1986.0185653 5.991E-9 4.511E-5 5.3765652,-2.0561536,-3.3204116,-0.274126,-0.043435,-0.1055053 C01 [X(C8H4Cl3F3)] -1.9785247 -0.301143 0.0153252 @ -0.000008441 -0.000006594 -0.000004070 -0.000029601 0.000013158 -0.000022134 0.000016535 0.000009032 0.000113558 0.000069005 0.000008290 0.000023369 0.000031608 0.000055108 0.000080444 -0.000046369 -0.000069926 0.000014653 -0.000009916 -0.000026867 0.000046487 -0.000120726 0.000064346 -0.000010911 0.000031370 0.000011684 0.000027546 -0.000016528 -0.000023402 -0.000043906 0.000060292 -0.000011269 -0.000087700 0.000064078 0.000006222 -0.000162180 -0.000015473 -0.000021771 0.000022559 -0.000023012 0.000023187 -0.000011064 0.000009373 -0.000014800 0.000010199 0.000006676 -0.000008754 -0.000011800 -0.000008153 -0.000006108 0.000001382 -0.000010718 -0.000001536 0.000013567 259.4398095999999 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000069542 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4Cl3F3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.4398095999999 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-447.inp" -scrdir="/scratch/" chk=000069542-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000053 0.009722 0.003149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.388478e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.1372699648 172 388 172 65 65 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.4398095999999 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.971578 0.000000 2.996544 3.055798 0.000000 6.380467 4.655157 4.787430 0.000000 4.923883 2.989954 2.967884 2.243616 0.000000 5.465974 3.115274 4.673566 2.255095 2.272868 0.000000 2.859648 2.834262 2.806100 3.776033 3.085136 3.392043 0.000000 4.241176 3.337090 3.529544 2.427939 2.475259 2.448195 1.438839 0.000000 2.992821 3.998451 3.712793 4.823946 4.454686 4.606750 1.419383 2.442529 0.000000 5.286866 4.672310 4.771631 2.668033 3.643202 3.225232 2.466482 1.417836 2.788979 0.000000 1.890493 1.862168 1.874518 4.543785 3.050472 3.785817 1.530733 2.632579 2.525418 3.907019 0.000000 5.064504 3.249446 3.757779 1.424292 1.402760 1.422319 2.648600 1.521468 3.894951 2.461003 3.227931 0.000000 4.367470 5.172236 4.911716 4.948694 5.193531 5.066145 2.478891 2.839332 1.408814 2.424823 3.847877 4.351809 0.000000 5.356194 5.452834 5.360619 4.049242 4.870890 4.498441 2.869054 2.470205 2.435492 1.407651 4.396966 3.793039 1.406487 0.000000 2.414795 4.249572 3.822080 5.821475 5.173207 5.457354 2.167171 3.433128 1.091049 3.879942 2.686249 4.800824 2.157436 3.416131 0.000000 6.294975 5.325756 5.518781 2.235892 3.858965 3.227388 3.450926 2.165986 3.881596 1.092681 4.792414 2.589840 3.414183 2.164546 4.972557 0.000000 4.859702 6.080044 5.723114 6.001602 6.266098 6.130849 3.458548 3.933663 2.167616 3.425343 4.692857 5.446044 1.094538 2.179810 2.471830 4.329798 0.000000 6.394784 6.503096 6.407158 4.631588 5.780026 5.270870 3.963065 3.455178 3.434695 2.171881 5.490999 4.631963 2.182140 1.094114 4.327745 2.490475 2.530502 0.000000 C8H4Cl3F3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.4398095999999 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,1,2,3,4,5,6/E:(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3CCC3C3HHHH/rB:;;;;;;s7;s7;s8;s1s2s3s7;s4s5s6s8;s9;s10s13;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.6090048 0.4439756 0.3273789 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= 5460 NPrTT= 26868 LenC2= 4816 LenP2D= 15517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1985.77140348317 -1985.13135322563 0.640050257540 -1985.88663104140 -0.755277815762 -1985.96095439947 -0.074323358072 -1986.00950930150 -0.048554902034 -1986.01709478144 -0.007585479939 -1986.01808917497 -0.000994393528 -1986.01831124526 -0.000222070288 -1986.01834664277 -0.000035397507 -1986.01834956189 -0.000002919130 -1986.01856508102 -0.000215519130 -1986.01856533542 -0.000000254398 -1986.01856522921 0.000000106210 -1986.01856561118 -0.000000381966 -1986.01856562346 -0.000000012278 -1986.01856562423 -0.000000000773 -1986.01856562425 -0.000000000021 -1986.01856562425 0.000000000001 -1986.01856562 18 1.979397216402e+03 -7.297503190298e+03 2.035950138307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383331. IVT= 109678 IEndB= 109678 NGot= 402653184 MDV= 291858626 LenX= 291858626 LenY= 291828601 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279398. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.22D-14 1.75D-09 XBig12= 2.65D+02 8.61D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.22D-14 1.75D-09 XBig12= 5.48D+01 1.39D+00. 54 vectors produced by pass 2 Test12= 1.22D-14 1.75D-09 XBig12= 4.61D-01 1.01D-01. 54 vectors produced by pass 3 Test12= 1.22D-14 1.75D-09 XBig12= 8.82D-04 3.81D-03. 52 vectors produced by pass 4 Test12= 1.22D-14 1.75D-09 XBig12= 6.43D-07 1.01D-04. 13 vectors produced by pass 5 Test12= 1.22D-14 1.75D-09 XBig12= 7.49D-11 8.06D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.75D-09 XBig12= 1.86D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.535 5.609 132.085 -0.288 0.011 78.689 244.305 -1.405 259.587 -1.536 0.184 149.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT722.700S Sat Jun 3 11:29:08 2017 -100.73108 -100.72954 -100.72659 -24.31310 -24.31022 -24.30624 -10.16578 -10.09786 -9.98702 -9.97998 -9.95230 -9.95030 -9.95000 -9.94957 -9.20998 -9.20845 -9.20527 -7.03662 -7.03529 -7.03210 -7.02168 -7.02148 -7.01997 -7.01987 -7.01695 -7.01668 -1.19773 -1.12212 -1.11474 -0.87223 -0.82530 -0.77133 -0.76819 -0.74753 -0.73113 -0.66080 -0.62263 -0.58824 -0.56739 -0.52748 -0.52341 -0.51940 -0.47906 -0.46151 -0.44602 -0.43992 -0.42785 -0.41476 -0.39687 -0.39519 -0.38060 -0.37801 -0.36522 -0.35829 -0.35523 -0.35008 -0.34397 -0.31454 -0.30587 -0.30018 -0.29043 -0.27928 -0.27333 -0.27043 -0.26531 -0.11432 -0.10187 -0.08723 -0.06939 -0.02616 0.01511 0.03124 0.04043 0.07412 0.10111 0.10532 0.11904 0.13082 0.14105 0.16379 0.20010 0.21008 0.21793 0.23228 0.23697 0.26270 0.27366 0.28160 0.29797 0.30830 0.32370 0.33226 0.33590 0.35013 0.36307 0.36701 0.37261 0.38041 0.39337 0.39761 0.41449 0.42880 0.44271 0.49070 0.50790 0.54871 0.56924 0.57813 0.58205 0.59577 0.60410 0.63507 0.65170 0.66189 0.67097 0.68675 0.71006 0.72383 0.73097 0.76372 0.78401 0.81858 0.82435 0.86619 0.88521 0.90550 0.91627 0.93502 0.95119 0.96884 0.97646 0.99815 1.01045 1.03724 1.08103 1.09875 1.11373 1.12945 1.14887 1.19327 1.24092 1.30145 1.44941 1.82931 1.87101 2.17262 5.84918 5.85647 5.87077 5.88619 5.88982 5.89561 5.90416 5.90664 5.92771 8.63347 8.69855 8.73308 22.19911 22.38832 22.46087 22.53197 22.54277 22.62796 22.64094 22.73645 52.91809 52.93860 53.05391 217.51731 217.57915 217.61900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl F F F C C C C C C C C H H H H 0.086262 0.129597 0.108598 -0.167225 -0.141317 -0.154107 0.569928 0.169600 -0.311974 -0.299078 -0.831826 0.258457 -0.223682 -0.226372 0.259966 0.275615 0.247537 0.250022 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 Cl Cl Cl F F F C C C C C C C C 0.086262 0.129597 0.108598 -0.167225 -0.141317 -0.154107 0.569928 0.169600 -0.052008 -0.023463 -0.831826 0.258457 0.023855 0.023650 0.00000 4.28431836e-01 1.95488114e+00 8.95053466e-04 1.29535139e+02 5.60933292e+00 1.32085469e+02 -2.87541743e-01 1.07810108e-02 7.86887854e+01 -9.3312 -0.0019 -0.0017 -0.0016 2.9643 7.5285 44.9982 75.3131 82.8459 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 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 44.9480 75.2889 82.8208 133.5258 145.0489 177.8244 209.5216 231.5104 249.2381 275.5257 288.3149 331.8004 342.6021 385.4321 397.3099 440.1851 503.5823 517.1119 563.0923 607.4935 616.9773 673.7100 697.3559 725.4268 760.9369 788.2814 846.8439 898.4079 973.9823 978.7784 983.6351 1005.4378 1029.1386 1082.6209 1120.3938 1183.7803 1196.8675 1248.7041 1293.7124 1360.4120 1426.5731 1476.9229 1581.9105 1604.7098 3149.6421 3167.3341 3185.5450 3194.6297 13.8906 7.9269 8.6841 10.7294 20.2894 21.0478 12.3463 15.3308 8.8827 19.3662 15.4701 8.2936 6.6477 16.5161 9.7137 7.2413 5.0533 11.5953 4.7103 11.3544 7.7305 6.1264 8.7111 10.2914 2.3847 1.7109 7.5105 1.4492 1.5215 9.1053 6.4497 1.3567 7.0343 2.7633 2.7938 1.8069 1.3447 3.3049 1.4346 11.4651 2.0048 2.4126 6.3679 5.8221 1.0873 1.0931 1.0953 1.0955 0.0165 0.0265 0.0351 0.1127 0.2515 0.3921 0.3193 0.4841 0.3251 0.8662 0.7577 0.5380 0.4597 1.4456 0.9034 0.8267 0.7550 1.8268 0.8800 2.4689 1.7338 1.6383 2.4959 3.1909 0.8135 0.6264 3.1734 0.6892 0.8504 5.1394 3.6767 0.8081 4.3895 1.9082 2.0663 1.4919 1.1350 3.0362 1.4146 12.5017 2.4039 3.1007 9.3888 8.8332 6.3550 6.4611 6.5484 6.5875 0.3355 0.1530 0.1317 0.0502 0.0469 1.4430 1.3022 0.3687 0.7717 0.3137 0.5842 3.9576 2.1445 6.8152 15.8722 0.4089 2.7763 4.6196 3.8584 22.8507 10.4760 165.3923 38.9548 81.6551 86.5227 7.2489 38.3936 8.6490 30.1226 163.0001 144.4861 0.6898 128.0415 43.2322 58.5423 19.4167 6.5908 224.0992 2.9562 12.5068 10.8226 3.8056 2.6567 2.9453 3.1570 7.6082 1.8110 6.9281 17 17 17 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1 -0.06 0.03 0.25 -0.04 0.17 -0.17 0.10 -0.18 -0.05 -0.13 0.01 0.37 -0.12 -0.07 -0.10 0.26 0.06 0.11 -0.02 0.02 -0.01 -0.02 -0.01 0.03 0.01 0.02 -0.18 -0.01 -0.03 -0.07 -0.01 0.01 0.02 -0.02 -0.01 0.11 0.03 0.00 -0.30 0.02 -0.03 -0.24 0.02 0.04 -0.23 -0.01 -0.05 -0.03 0.05 0.00 -0.44 0.03 -0.04 -0.32 -0.03 -0.05 -0.01 -0.08 -0.10 0.07 0.13 0.15 0.05 -0.05 -0.08 0.05 -0.05 -0.12 -0.22 0.08 0.19 -0.10 0.00 0.00 -0.11 -0.01 0.00 0.08 0.00 0.00 -0.24 0.00 0.00 0.28 0.00 0.00 -0.04 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