Gaussian 09 GINC-KIMIK2075 CBGUSER 000095211 EM64L-G09RevD.01 20-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 151.0435096 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16FFFOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21805.inp" -scrdir="/scratch/" chk=000095211.chk nprocshared=4 mem=3GB #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 000095211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 16 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 6 6 6 7 7 7 8 8 9 10 10 10 8 16 9 7 9 13 8 11 12 14 15 10 1.3573 1.3574 1.3573 1.4218 0.9725 1.2276 1.4451 1.384 1.016 1.5178 1.095 1.0947 1.0939 1.0948 1.5004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 6 6 6 8 8 11 4 4 4 7 7 14 5 5 6 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 16 9 13 13 8 11 12 11 12 12 7 14 15 14 15 15 6 10 10 2 3 9 3 9 9 107.4368 123.2667 117.6907 119.0419 111.5587 106.4601 109.2743 110.3708 110.2416 108.8296 109.3958 108.1076 108.4527 110.492 111.8017 108.4959 126.0096 121.9965 111.9937 106.9091 106.7889 111.917 106.7839 112.0358 112.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 9 13 13 13 7 7 13 13 6 6 6 11 11 11 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 14 15 8 11 12 8 11 12 5 10 5 10 4 14 15 4 14 15 4 14 15 1 2 3 1 2 3 59.8604 -179.7679 -62.3182 -90.0006 149.5347 32.1573 89.687 -30.7776 -148.1551 0.0006 -179.8196 -179.6831 0.4967 -61.5097 179.5864 58.6391 56.6344 -62.2695 176.7832 176.891 57.9871 -62.9602 -179.8221 60.1071 -59.8959 0.0064 -120.0644 119.9326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2467 LenP2D= 8918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.69D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00532 0.00760 0.01158 0.01304 0.01887 0.03407 0.04446 0.05314 0.05476 0.06100 0.09498 0.10663 0.10887 0.11650 0.12904 0.13993 0.15988 0.16229 0.20681 0.21909 0.22130 0.23838 0.25026 0.25120 0.26888 0.29470 0.30919 0.33605 0.34261 0.34310 0.34527 0.35950 0.37769 0.40523 0.43649 0.45323 0.51042 0.52897 0.53214 0.53648 0.91491 RFO step: Lambda=-7.26601111D-07. 1 2 3 0.00155659 0.00000173 0.00000000 0.00000161 0.00000103 0.00000103 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 A25 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 2.70690 2.65198 2.64711 2.77465 1.87045 2.37917 2.79182 2.59222 1.93216 2.91540 2.08453 2.08877 2.08322 2.09338 2.94082 1.90912 2.11076 2.08795 2.08386 1.96421 1.88299 1.89254 1.90919 1.90961 1.90437 1.95187 1.83710 1.95293 1.90062 1.92150 1.89665 2.20170 2.09496 1.98653 1.85992 1.86365 1.96209 1.88110 1.94317 1.94883 1.38145 -2.84058 -0.78362 -1.47272 2.70258 0.64221 1.70669 -0.40121 -2.46157 0.01402 -3.12764 3.11789 -0.02377 -1.14027 3.12007 1.04231 0.95252 -1.07032 3.13511 3.03777 1.01492 -1.06283 3.14078 1.05529 -1.04817 -0.00075 -2.08623 2.09349 -0.00038 0.00035 0.00030 -0.00004 0.00006 0.00007 -0.00004 -0.00006 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00014 -0.00003 -0.00005 0.00004 0.00000 0.00009 -0.00001 -0.00001 -0.00002 -0.00006 0.00002 0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00007 0.00000 -0.00007 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00101 0.00045 0.00041 -0.00010 0.00008 0.00005 -0.00027 0.00008 0.00000 0.00021 0.00009 0.00005 0.00005 0.00011 0.00035 0.00012 -0.00021 0.00022 0.00004 0.00064 0.00008 -0.00003 -0.00030 -0.00017 -0.00023 0.00062 -0.00014 0.00001 -0.00045 0.00001 -0.00009 0.00008 0.00037 -0.00044 0.00033 0.00039 0.00000 0.00009 -0.00043 -0.00032 -0.00063 -0.00093 -0.00112 0.00056 0.00049 0.00073 -0.00103 -0.00111 -0.00086 -0.00082 -0.00017 0.00077 0.00143 -0.00177 -0.00169 -0.00130 -0.00146 -0.00138 -0.00099 -0.00203 -0.00195 -0.00156 -0.00002 -0.00014 0.00026 -0.00063 -0.00075 -0.00035 -0.00048 0.00042 0.00032 -0.00010 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00017 0.00004 -0.00004 0.00000 -0.00004 0.00029 -0.00017 -0.00002 0.00002 0.00002 0.00012 0.00020 0.00005 0.00004 -0.00046 0.00005 -0.00031 -0.00009 0.00024 -0.00010 0.00015 0.00011 0.00007 -0.00018 0.00011 -0.00019 -0.00020 0.00051 -0.00046 0.00011 0.00017 0.00226 0.00192 0.00212 0.00160 0.00134 0.00114 0.00103 0.00076 0.00056 -0.00023 -0.00027 0.00034 0.00030 -0.00101 -0.00065 -0.00081 -0.00065 -0.00029 -0.00045 -0.00084 -0.00048 -0.00064 -0.00076 -0.00094 -0.00055 -0.00072 -0.00090 -0.00051 -0.00149 0.00087 0.00072 -0.00019 0.00008 0.00004 -0.00027 0.00003 0.00000 0.00005 0.00013 0.00001 0.00005 0.00008 0.00064 -0.00005 -0.00023 0.00024 0.00005 0.00076 0.00028 0.00003 -0.00026 -0.00063 -0.00018 0.00031 -0.00023 0.00025 -0.00055 0.00015 0.00002 0.00015 0.00018 -0.00033 0.00014 0.00019 0.00051 -0.00036 -0.00032 -0.00015 0.00162 0.00098 0.00100 0.00217 0.00182 0.00187 0.00000 -0.00034 -0.00030 -0.00105 -0.00044 0.00111 0.00172 -0.00278 -0.00234 -0.00212 -0.00211 -0.00167 -0.00145 -0.00287 -0.00243 -0.00221 -0.00078 -0.00108 -0.00029 -0.00135 -0.00165 -0.00086 2.70542 2.65285 2.64784 2.77446 1.87053 2.37921 2.79155 2.59225 1.93216 2.91544 2.08466 2.08878 2.08327 2.09346 2.94146 1.90907 2.11053 2.08820 2.08392 1.96497 1.88327 1.89257 1.90893 1.90897 1.90419 1.95218 1.83687 1.95318 1.90007 1.92166 1.89667 2.20185 2.09514 1.98619 1.86006 1.86384 1.96260 1.88074 1.94284 1.94867 1.38307 -2.83959 -0.78262 -1.47055 2.70440 0.64408 1.70668 -0.40155 -2.46187 0.01297 -3.12809 3.11900 -0.02205 -1.14305 3.11773 1.04020 0.95041 -1.07199 3.13366 3.03490 1.01249 -1.06504 3.13999 1.05421 -1.04846 -0.00210 -2.08788 2.09263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000080 0.007311 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.445603e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 8 16 9 7 9 13 8 11 12 14 15 10 1.4324 1.4034 1.4008 1.4683 0.9898 1.259 1.4774 1.3717 1.0225 1.5428 1.1031 1.1053 1.1024 1.1078 1.5562 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 7 7 9 6 6 6 8 8 11 4 4 4 7 7 14 5 5 6 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 16 9 13 13 8 11 12 11 12 12 7 14 15 14 15 15 6 10 10 2 3 9 3 9 9 109.3845 120.9376 119.6309 119.3965 112.5412 107.8872 108.4346 109.3884 109.4125 109.1126 111.8339 105.2579 111.8948 108.8977 110.094 108.67 126.1482 120.0322 113.8196 106.5656 106.7795 112.4195 107.7791 111.3352 111.6595 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 9 9 9 13 13 13 7 7 13 13 6 6 6 11 11 11 12 12 12 5 5 5 6 6 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 7 14 15 8 11 12 8 11 12 5 10 5 10 4 14 15 4 14 15 4 14 15 1 2 3 1 2 79.1511 -162.7531 -44.898 -84.3804 154.8463 36.796 97.7859 -22.9875 -141.0378 0.8034 -179.2008 178.6421 -1.3621 -65.3327 178.7667 59.7201 54.5756 -61.325 179.6284 174.0513 58.1507 -60.8959 179.9532 60.4637 -60.0559 -0.0429 -119.5323 -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 0 151.0435096 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16FFFOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.180978 0.000000 2.179200 2.179199 0.000000 4.624857 5.219752 6.026146 0.000000 3.514834 2.904794 2.903551 4.485863 0.000000 2.525466 3.352419 3.351542 2.870630 2.328206 0.000000 3.954438 4.645607 4.643114 2.399676 2.906444 1.445069 0.000000 4.726750 5.061950 5.634353 1.421759 3.567268 2.450284 1.517814 0.000000 2.369344 2.371068 2.371184 3.909625 1.227646 1.384034 2.489568 3.310665 0.000000 1.357324 1.357412 1.357311 4.803357 2.389611 2.392088 3.775861 4.546796 1.500386 0.000000 4.291159 5.394719 5.172789 2.638211 3.862373 2.045445 1.094962 2.158642 3.295374 4.392734 0.000000 4.526348 4.966401 4.715777 3.348888 2.625107 2.081107 1.094718 2.156829 2.639063 4.073772 1.780760 0.000000 2.054649 3.470950 3.474289 2.936791 3.208432 1.015976 2.117765 2.985524 2.076771 2.490474 2.291343 2.940801 0.000000 5.770292 6.116731 6.590539 2.045663 4.349900 3.394676 2.159358 1.093888 4.257222 5.573103 2.516324 2.487013 3.934399 0.000000 4.786355 4.633707 5.485550 2.050659 3.153330 2.728832 2.176349 1.094755 3.142313 4.369550 3.079913 2.538386 3.404190 1.776200 0.000000 3.806996 4.423487 5.358744 0.972452 4.170319 2.482855 2.548060 1.948245 3.423578 4.080411 2.885100 3.558115 2.374839 2.843650 2.299183 0.000000 2.4440238 0.7224673 0.6669104 -14.07100 -10.17491 -10.05021 -9.95964 -9.95886 -1.25634 -1.16582 -1.15501 -1.01580 -0.96739 -0.89775 -0.74178 -0.68721 -0.62183 -0.58640 -0.57380 -0.55859 -0.55629 -0.48508 -0.47580 -0.44232 -0.43069 -0.42800 -0.41614 -0.40454 -0.39664 -0.39093 -0.37627 -0.37305 -0.37201 -0.37010 -0.29429 -0.27005 -0.25793 -0.23481 -0.08573 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0.01675 0.04741 0.02740 0.00939 0.00500 0.03589 0.00002 0.00002 -0.00001 -0.00004 0.00021 -0.00004 -0.00004 0.00001 0.00013 -0.00022 -0.00005 0.00007 0.00009 0.00745 0.13483 -0.02939 -0.04117 -0.07014 -0.08924 0.04630 0.07729 -0.00690 0.01000 -0.15187 -0.11129 -0.00849 -0.01501 -0.03941 -0.02903 0.00979 -0.00967 0.04837 0.03979 -0.03770 -0.02307 0.04507 -0.13779 -0.03129 0.00374 -0.00405 0.00924 0.09195 -0.03225 -0.09751 0.01965 0.00686 0.01473 0.02770 -0.06138 0.08277 0.01392 -0.05384 -0.04393 0.03341 0.00315 0.00905 -0.06824 0.04114 0.01986 0.01125 0.04634 -0.06067 0.03081 0.01701 0.00891 -0.06913 0.03975 -0.06522 -0.12943 0.00318 -0.06580 0.20629 -0.32025 -0.02667 -0.03541 -0.03719 -0.03468 0.25569 0.09971 -0.13200 -0.02083 -0.17784 0.57205 0.05480 -0.06130 0.36493 0.18290 0.94310 0.07554 -0.12156 -0.45525 -0.03390 -0.02428 -0.03664 0.16416 -0.25672 0.05194 -0.44114 0.36015 -0.11653 -0.03592 0.01896 0.00171 -0.00037 0.00407 0.01128 0.00245 -0.02040 0.00299 -0.00292 -0.00116 -0.00171 0.00000 -0.00002 0.00004 0.00011 0.00098 -0.00018 0.00003 -0.00002 0.00094 -0.00012 0.00032 0.00045 -0.00078 -0.00019 0.00593 0.00224 -0.01177 -0.02946 -0.04332 0.03333 0.02592 -0.00617 0.00985 -0.10518 -0.08383 -0.01284 -0.01416 -0.03362 -0.01526 -0.01228 -0.00937 0.05507 0.01347 -0.03661 -0.01328 0.03054 -0.09846 -0.05713 0.01033 0.03451 0.08971 0.85762 -0.32012 -0.58029 0.10635 -0.30930 0.04564 0.14555 -0.61027 1.03367 0.24119 -0.36620 0.10520 -0.13764 -0.16126 0.14305 -0.37405 0.15742 0.11341 0.36249 -0.17548 0.22607 0.33059 -0.18885 -0.16986 -0.33562 0.02592 -0.03048 -0.02701 0.10257 0.02406 -0.21529 -0.06823 -0.11644 0.02602 0.21997 0.01718 -0.33817 -0.10779 -0.64509 0.79076 -0.01396 -1.07419 -1.05533 0.13412 -0.59277 -0.58967 -0.37123 0.51076 0.11647 0.88556 -0.20901 -0.32803 0.64864 0.11817 -0.11391 -0.05346 0.01875 -0.14825 0.08733 0.07054 0.00933 -0.00188 -0.00226 -0.02596 0.02833 0.01231 -0.04881 -0.00984 0.00478 0.00044 -0.00125 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13096 0.86128 1.02766 0.89851 1.41064 1.18242 1.35002 0.49432 0.33986 0.45772 1.13099 0.86125 1.03163 0.90062 1.38330 1.39877 1.14985 0.46670 0.48268 0.32008 1.13099 0.86125 1.03178 0.90070 1.22208 1.36315 1.34629 0.36421 0.45496 0.44936 1.13229 0.85954 0.94511 0.89161 1.11364 0.99737 1.35484 0.34340 0.24200 0.53864 1.13250 0.85916 0.97874 0.84441 1.29613 1.05008 1.04261 0.41640 0.22169 0.33343 1.15915 0.83119 0.82695 0.69054 0.98528 1.02205 1.11375 0.14296 0.22381 0.39846 1.17425 0.81425 0.73927 0.59943 0.78886 0.95175 0.93252 0.03484 0.21532 0.13044 1.17434 0.81429 0.74940 0.57236 0.95666 0.73315 0.93188 0.19688 0.04373 0.14097 1.17439 0.81428 0.79724 0.18286 0.87593 0.86925 0.80914 0.12739 0.07873 0.13489 1.17468 0.81382 0.83289 0.22542 0.87867 0.77331 0.71833 0.10501 0.08927 0.07771 0.51482 0.23916 0.51081 0.24154 0.49107 0.15563 0.51842 0.24819 0.51937 0.25486 0.49964 0.16694 1.7503 -0.9648 1.9529 2.7943 -65.9273 -61.0966 -56.2963 6.9452 1.8886 1.1161 -4.8206 0.0101 4.8105 6.9452 1.8886 1.1161 -44.4348 -12.1608 1.2013 -7.7862 28.4713 6.8433 -4.0081 -1.7269 3.6712 -2.3095 -1511.2316 -325.0692 -193.1449 110.9557 28.5116 2.9411 9.1924 2.1007 -4.4374 -309.0778 -268.4875 -85.6082 -10.1212 2.2624 -0.3723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.0435096 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16FFFOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.273232 0.000000 2.274338 2.265430 0.000000 4.982566 5.395751 6.273117 0.000000 3.646281 2.960628 2.962164 4.493099 0.000000 2.657417 3.430624 3.435573 3.035984 2.346110 0.000000 4.123999 4.729802 4.727140 2.494174 2.884864 1.477370 0.000000 4.944491 5.125920 5.713564 1.468283 3.465846 2.512012 1.542761 0.000000 2.484756 2.445482 2.448103 3.997099 1.259002 1.371744 2.479524 3.283510 0.000000 1.432432 1.403366 1.400792 5.023072 2.442965 2.455146 3.854416 4.628870 1.556215 0.000000 4.496647 5.519359 5.333195 2.706193 3.890831 2.097737 1.103085 2.174121 3.328634 4.522227 0.000000 4.660979 5.040972 4.742515 3.435678 2.611868 2.106453 1.105331 2.176101 2.630514 4.123868 1.799166 0.000000 2.177670 3.572809 3.564306 3.220325 3.237702 1.022456 2.172947 3.128951 2.074604 2.558357 2.358886 2.962921 0.000000 5.983491 6.182426 6.649967 2.055006 4.240513 3.446328 2.167266 1.102392 4.226506 5.648745 2.502746 2.483382 4.061041 0.000000 4.985478 4.666258 5.496401 2.143848 2.970505 2.776908 2.186682 1.107771 3.077921 4.410993 3.093860 2.522196 3.544614 1.795628 0.000000 4.371547 4.680653 5.804881 0.989799 4.299321 2.879754 2.835309 2.024914 3.681961 4.470907 3.196864 3.815490 2.944717 2.873119 2.335012 0.000000 2.3324748 0.6762472 0.6329306 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 2628 NPrTT= 13758 LenC2= 2454 LenP2D= 8815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.13D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -659.792171975118 -659.603853438148 0.188318536970 -659.940913431188 -0.337059993040 -659.902612837133 0.038300594055 -660.014941881295 -0.112329044161 -660.041531962231 -0.026590080936 -660.041829864055 -0.000297901825 -660.041921813858 -0.000091949803 -660.041928455484 -0.000006641626 -660.041892183682 0.000036271802 -660.041892198427 -0.000000014745 -660.041892237926 -0.000000039499 -660.041892319565 -0.000000081640 -660.041892325833 -0.000000006268 -660.041892325981 -0.000000000148 -660.041892325994 -0.000000000013 -660.041892326 16 6.581566474727e+02 -2.738723507193e+03 8.302020546307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21028356. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88609418e-01 -3.79590393e-01 7.68338036e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 9 8 8 7 6 6 6 6 1 1 1 1 1 1 0.006421133 -0.049816312 0.024603860 -0.009309547 -0.007411816 -0.042294271 -0.030445352 0.022338987 0.021228402 0.022858381 -0.023653081 0.002046420 0.000958426 0.039820013 -0.017563452 -0.013436207 -0.003907029 -0.004339548 0.003042136 0.014997662 0.005798010 0.001464750 0.012942473 -0.003725036 0.027803318 -0.022476114 0.019182066 0.000938705 0.014510823 -0.004618166 0.006384535 -0.000426468 0.004083262 -0.001308414 0.006740507 0.001088886 -0.003332489 -0.003336077 0.003686945 0.005133688 0.000265467 0.001287999 -0.004991500 0.010732886 -0.005560917 -0.012181563 -0.011321920 -0.004904460 0.049816312 0.016521984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.058392408244 -660.058404289464 -0.000011881220 -660.058403703359 0.000000586104 -660.058404586729 -0.000000883369 -660.058404582203 0.000000004526 -660.058404608580 -0.000000026377 -660.058404608881 -0.000000000301 -660.058404608898 -0.000000000017 -660.058404608898 0.000000000000 -660.058404609 9 6.572830782798e+02 -2.706367547433e+03 8.148296002278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21026731. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13103 0.86125 1.03015 0.91233 1.40928 1.17378 1.32365 0.50664 0.37318 0.46157 1.13104 0.86122 1.03357 0.91097 1.39014 1.38796 1.12819 0.47801 0.48359 0.33629 1.13105 0.86122 1.03385 0.91075 1.22673 1.32505 1.35456 0.38328 0.44556 0.46509 1.13237 0.85949 0.94778 0.90662 1.14941 0.97601 1.30730 0.40023 0.25056 0.51376 1.13256 0.85912 0.98024 0.86002 1.28829 1.02840 1.04821 0.42627 0.24526 0.33852 1.15918 0.83118 0.82775 0.69983 0.97942 1.03286 1.09423 0.14615 0.24338 0.35873 1.17433 0.81426 0.73883 0.61038 0.77359 0.93629 0.92801 0.04053 0.18667 0.14106 1.17442 0.81430 0.74701 0.59452 0.94221 0.72009 0.92041 0.18960 0.05638 0.15427 1.17447 0.81432 0.79551 0.21492 0.86032 0.84763 0.80896 0.10050 0.07898 0.13188 1.17494 0.81374 0.82712 0.32661 0.85953 0.72529 0.68600 0.10711 0.08173 0.07580 0.51107 0.24788 0.50624 0.24810 0.48530 0.16243 0.51457 0.25242 0.51232 0.25695 0.48891 0.16714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F O O N C C C C H H H H H H -0.182845 -0.140993 -0.137136 -0.443546 -0.206891 -0.372719 -0.343948 -0.313220 0.172507 0.322118 0.241044 0.245659 0.352275 0.233011 0.230730 0.343954 0.00000 8.10582472e-01 -3.96782322e-01 7.17316402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0603 -1.0085 1.8232 2.9302 -66.7770 -60.5371 -55.5530 5.9199 1.0559 2.3481 -5.8213 0.4186 5.4027 5.9199 1.0559 2.3481 -46.0457 -11.7586 0.9236 -3.9872 28.2330 4.7130 -0.6300 -3.6408 1.5569 0.3619 -1629.8984 -320.4122 -209.3319 111.5944 33.0199 -4.9430 15.3826 4.4885 -1.4975 -316.9402 -280.3590 -86.3237 -2.2795 -1.8070 -4.7931 0 -660.0584046 3.983E-9 1.466E-4 -4.3279831,0.3111889,4.0167942,4.4013031,0.785028,1.7457576 C01 [X(C4H6F3N1O2)] 0.8105825 -0.3967823 0.7173164 @ -0.000047378 0.000318263 -0.000215161 -0.000114445 -0.000052561 -0.000331408 -0.000239174 0.000163268 0.000095793 0.000085641 0.000062605 0.000038425 -0.000015036 0.000055693 -0.000043426 -0.000053373 0.000011984 0.000067676 -0.000072122 -0.000063976 -0.000038331 -0.000036412 -0.000029749 -0.000021361 0.000211731 0.000078553 0.000010736 0.000300288 -0.000511043 0.000460739 0.000019481 -0.000014528 0.000018542 0.000026153 0.000005255 -0.000016619 -0.000019850 -0.000013809 -0.000021497 0.000014460 -0.000004431 0.000037126 -0.000007641 0.000007445 -0.000004041 -0.000052325 -0.000012968 -0.000037192 151.0435096 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16FFFOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000095211 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H6F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.0435096 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16FFFOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22276.inp" -scrdir="/scratch/" chk=000095211-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 000095211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 16 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000503 0.000147 0.012406 0.005063 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.259045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.1964835097 112 264 112 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.0435096 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16FFFOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.273232 0.000000 2.274337 2.265430 0.000000 4.982566 5.395751 6.273116 0.000000 3.646281 2.960628 2.962164 4.493098 0.000000 2.657417 3.430623 3.435573 3.035985 2.346109 0.000000 4.123999 4.729801 4.727139 2.494174 2.884864 1.477369 0.000000 4.944491 5.125920 5.713564 1.468283 3.465846 2.512012 1.542760 0.000000 2.484757 2.445482 2.448103 3.997099 1.259002 1.371743 2.479523 3.283509 0.000000 1.432431 1.403366 1.400791 5.023072 2.442966 2.455146 3.854416 4.628870 1.556216 0.000000 4.496647 5.519359 5.333194 2.706194 3.890831 2.097738 1.103085 2.174121 3.328633 4.522227 0.000000 4.660979 5.040972 4.742515 3.435678 2.611868 2.106453 1.105331 2.176101 2.630513 4.123868 1.799166 0.000000 2.177671 3.572809 3.564306 3.220324 3.237702 1.022457 2.172946 3.128950 2.074604 2.558357 2.358885 2.962921 0.000000 5.983492 6.182425 6.649966 2.055007 4.240513 3.446327 2.167266 1.102392 4.226506 5.648745 2.502746 2.483382 4.061041 0.000000 4.985478 4.666257 5.496401 2.143848 2.970505 2.776908 2.186682 1.107771 3.077921 4.410993 3.093860 2.522197 3.544614 1.795628 0.000000 4.371547 4.680653 5.804880 0.989799 4.299320 2.879753 2.835309 2.024915 3.681961 4.470907 3.196864 3.815490 2.944717 2.873119 2.335012 0.000000 C4H6F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.0435096 AuxInfo=1/0/N:7,8,9,10,1,2,3,6,4,5/E:(5,6,7)/CRV:3.3,10.1/rA:16FFFOO1NCCC3CHHHHHH/rB:;;;;;s6;s4s7;s5s6;s1s2s3s9;s7;s7;s6;s8;s8;s4;/rC:;;;;;;;;;;;;;;;; 2.3324748 0.6762473 0.6329306 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= 2628 NPrTT= 13758 LenC2= 2454 LenP2D= 8815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.13D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -659.793940419473 -659.821022156104 -0.027081736631 -659.891067922218 -0.070045766114 -659.237873191723 0.653194730495 -660.005362611256 -0.767489419533 -660.038596114274 -0.033233503019 -660.057689340884 -0.019093226610 -660.058384507530 -0.000695166646 -660.058431700819 -0.000047193289 -660.058442064783 -0.000010363964 -660.058444371956 -0.000002307173 -660.058414402815 0.000029969140 -660.058414402170 0.000000000646 -660.058414439925 -0.000000037755 -660.058414507201 -0.000000067276 -660.058414515611 -0.000000008410 -660.058414515936 -0.000000000326 -660.058414515931 0.000000000006 -660.058414515947 -0.000000000017 -660.058414516 19 6.572830619540e+02 -2.706367540131e+03 8.148295801519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21026915. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21016560. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.65D-15 1.96D-09 XBig12= 7.70D+01 3.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.65D-15 1.96D-09 XBig12= 3.75D+01 1.07D+00. 48 vectors produced by pass 2 Test12= 5.65D-15 1.96D-09 XBig12= 1.67D-01 8.45D-02. 48 vectors produced by pass 3 Test12= 5.65D-15 1.96D-09 XBig12= 2.04D-04 2.56D-03. 33 vectors produced by pass 4 Test12= 5.65D-15 1.96D-09 XBig12= 4.04D-08 3.43D-05. 4 vectors produced by pass 5 Test12= 5.65D-15 1.96D-09 XBig12= 1.13D-11 5.56D-07. 2 vectors produced by pass 6 Test12= 5.65D-15 1.96D-09 XBig12= 2.10D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 231 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.966 1.627 57.453 5.054 4.138 48.557 96.075 11.757 115.223 13.990 22.371 85.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT308.300S 2017-06-20T22:33:27.000+02:00 -24.33152 -24.32771 -24.32757 -18.78336 -18.77852 -14.07598 -10.17542 -10.05434 -9.96657 -9.96541 -1.21490 -1.13844 -1.13742 -0.99785 -0.94642 -0.89174 -0.73076 -0.68154 -0.61316 -0.57150 -0.56608 -0.54085 -0.53789 -0.47815 -0.46897 -0.43546 -0.41575 -0.41437 -0.40871 -0.39537 -0.38771 -0.38336 -0.37237 -0.36854 -0.36752 -0.36642 -0.29496 -0.27000 -0.25428 -0.23656 -0.08914 -0.00220 0.01814 0.02281 0.04866 0.07136 0.07909 0.09409 0.10628 0.12028 0.14296 0.14991 0.17571 0.18091 0.21803 0.23456 0.25091 0.25717 0.27827 0.29225 0.29954 0.31847 0.33362 0.36626 0.37532 0.41793 0.42991 0.46241 0.51077 0.52795 0.59517 0.61540 0.63784 0.70670 0.72018 0.73071 0.74161 0.77039 0.80121 0.81312 0.81788 0.84983 0.86573 0.87782 0.90569 0.93539 0.93972 0.97205 1.04054 1.05936 1.06942 1.08609 1.10559 1.15216 1.18925 1.21587 1.37642 1.58960 1.65577 1.76787 1.81249 2.11353 22.20636 22.42099 22.44914 22.57251 31.42194 41.45004 41.50936 52.87845 52.89217 53.01679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F O O N C C C C H H H H H H -0.182844 -0.140995 -0.137139 -0.443550 -0.206887 -0.372712 -0.343933 -0.313219 0.172483 0.322134 0.241042 0.245659 0.352272 0.233004 0.230730 0.343953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F F O O N C C C C -0.182844 -0.140995 -0.137139 -0.099596 -0.206887 -0.020440 0.142769 0.150515 0.172483 0.322134 0.00000 -8.02198932e-01 -4.23021269e-01 -7.11703913e-01 6.79658650e+01 1.62676853e+00 5.74529153e+01 5.05403694e+00 4.13790074e+00 4.85570306e+01 -0.0007 0.0003 0.0006 1.5031 6.9363 10.4237 23.0421 41.7476 63.1459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4664 41.6983 63.1437 115.3804 193.6121 220.6635 253.2160 273.4788 302.8487 364.1656 375.9902 438.6990 502.2062 523.9847 628.8999 638.0213 712.4070 774.3982 854.7842 875.1736 990.8244 1010.1683 1032.4845 1043.1245 1077.7386 1141.1574 1180.0755 1242.7583 1277.1785 1330.5071 1348.8182 1372.6895 1437.0861 1464.0884 1495.1326 1654.8771 2998.5408 3021.7332 3088.5350 3098.2517 3549.4975 3575.0135 10.5729 6.8183 6.9305 2.6779 5.7342 5.3161 1.1307 9.6885 6.9965 3.0811 10.0371 13.5565 5.3562 3.4202 1.3376 5.3821 8.8389 3.9226 2.7719 2.6317 2.9623 5.6854 3.8694 11.0004 2.1538 5.7400 1.3100 2.1058 1.3496 1.1765 1.2842 1.2100 1.1107 1.0817 1.8165 9.6294 1.0644 1.0603 1.1007 1.1048 1.0784 1.0665 0.0031 0.0070 0.0163 0.0210 0.1266 0.1525 0.0427 0.4269 0.3781 0.2407 0.8360 1.5372 0.7959 0.5533 0.3117 1.2908 2.6430 1.3860 1.1933 1.1876 1.7134 3.4182 2.4303 7.0523 1.4739 4.4040 1.0749 1.9162 1.2971 1.2270 1.3766 1.3433 1.3514 1.3661 2.3925 15.5375 5.6388 5.7040 6.1861 6.2484 8.0049 8.0312 0.2596 9.0794 4.1278 7.9536 4.5220 8.3663 199.8989 7.4640 2.1405 15.6197 4.9864 6.6080 0.8102 1.1886 72.2213 25.4203 7.0827 22.0109 37.6881 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