Gaussian 09 GINC-KIMIK2023 CBGUSER 000073770 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.0711064 0 1 AuxInfo=1/0/N:6,8,7,10,4,9,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14FFO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s2s7s8;s3s4;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6465.inp" -scrdir="/scratch/" chk=000073770.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 000073770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 16 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 6 6 7 7 8 8 10 5 9 10 5 6 10 7 8 11 9 12 9 13 14 1.3406 1.3394 1.2273 1.3948 1.3949 1.4543 1.3947 1.3948 1.0869 1.3949 1.0859 1.3949 1.086 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 2 2 7 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 7 8 8 4 14 14 120.0008 120.1701 119.8291 120.5117 119.4855 120.0028 119.9962 121.2328 118.7709 120.0019 120.0043 119.9937 120.0008 120.0361 119.9632 120.0029 119.9996 119.9975 124.3266 119.6627 116.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 1 7 1 7 8 11 8 11 3 14 3 14 9 12 9 12 9 13 9 13 2 8 2 8 2 7 2 7 179.9998 0.0 -0.0047 179.9955 -0.0095 179.9987 179.995 0.0032 179.9666 -0.0121 -0.0379 179.9834 -179.9903 -0.0012 0.0095 179.9987 0.0095 -179.9953 -179.9985 -0.0032 -179.9951 -0.0095 0.0158 -179.9987 179.9856 0.0 -0.0097 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2231 LenP2D= 8364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.99D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01371 0.01904 0.02154 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.07354 0.14560 0.15665 0.16001 0.16051 0.18815 0.20887 0.22434 0.24470 0.24765 0.25008 0.25068 0.33376 0.34643 0.35198 0.35384 0.36451 0.39671 0.42280 0.42881 0.44861 0.46490 0.46873 0.47790 0.57148 0.84732 RFO step: Lambda=-1.37302488D-07. 1 2 0.00012570 0.00000003 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.65566 2.64626 2.38270 2.67640 2.68910 2.80893 2.65045 2.65576 2.06939 2.65733 2.06422 2.66609 2.06516 2.10313 2.04923 2.12848 2.10548 2.07564 2.05407 2.15348 2.11918 2.04794 2.11607 2.03190 2.12607 2.12522 2.05859 2.13128 2.09331 2.05928 2.06991 2.15400 2.14871 2.11500 2.01947 3.14159 -0.00001 0.00000 3.14158 0.00002 -3.14159 -3.14158 0.00000 3.14131 0.00027 -0.00028 -3.14132 3.14158 -0.00001 0.00000 -3.14159 -0.00001 3.14158 -3.14159 0.00001 3.14158 0.00001 -0.00001 -3.14159 -3.14158 -0.00001 0.00001 3.14159 0.00018 0.00009 -0.00006 -0.00006 0.00006 0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00005 0.00006 -0.00003 0.00003 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00034 0.00002 -0.00012 0.00001 -0.00010 -0.00004 -0.00005 0.00001 -0.00006 -0.00009 -0.00008 -0.00007 -0.00013 -0.00006 0.00007 -0.00001 -0.00014 -0.00005 0.00020 -0.00002 -0.00015 0.00017 -0.00025 0.00016 0.00010 -0.00006 0.00011 -0.00005 -0.00007 -0.00012 0.00020 -0.00002 -0.00007 0.00009 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00028 -0.00025 0.00028 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00002 -0.00006 -0.00007 0.00015 0.00016 0.00009 0.00009 -0.00004 0.00001 0.00008 0.00010 0.00010 0.00019 -0.00003 0.00012 -0.00009 0.00001 -0.00017 0.00016 -0.00010 0.00023 -0.00013 -0.00010 0.00000 0.00010 0.00008 0.00000 -0.00008 0.00008 -0.00007 0.00000 -0.00003 0.00019 -0.00016 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00054 0.00037 -0.00005 -0.00020 0.00016 0.00006 0.00005 0.00004 -0.00004 -0.00005 -0.00001 0.00002 0.00003 0.00006 -0.00009 0.00019 -0.00010 -0.00013 -0.00022 0.00035 -0.00012 0.00008 0.00004 -0.00035 0.00016 0.00019 0.00002 0.00011 -0.00013 0.00000 -0.00020 0.00019 -0.00005 0.00012 -0.00007 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00029 -0.00027 0.00029 -0.00027 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 2.65620 2.64663 2.38266 2.67620 2.68926 2.80899 2.65050 2.65580 2.06936 2.65729 2.06421 2.66611 2.06520 2.10320 2.04914 2.12867 2.10538 2.07551 2.05385 2.15383 2.11906 2.04801 2.11611 2.03154 2.12623 2.12542 2.05861 2.13139 2.09318 2.05928 2.06972 2.15419 2.14866 2.11512 2.01940 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000034 0.000338 0.000126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.393661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 6 6 7 7 8 8 10 5 9 10 5 6 10 7 8 11 9 12 9 13 14 1.4053 1.4003 1.2609 1.4163 1.423 1.4864 1.4026 1.4054 1.0951 1.4062 1.0923 1.4108 1.0928 1.1129 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 2 2 7 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 7 8 8 4 14 14 117.412 121.953 120.635 118.9252 117.6895 123.3853 121.4203 117.3381 121.2416 116.4191 121.8146 121.7663 117.9484 122.1135 119.9381 117.9878 118.5973 123.4149 123.1121 121.1806 115.7072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 1 7 1 7 8 11 8 11 3 14 3 14 9 12 9 12 9 13 9 13 2 8 2 8 2 7 2 179.9998 -0.0008 -0.0001 -180.0007 0.001 180.0002 180.0009 0.0002 -180.0161 0.0153 -0.0161 180.0154 -180.0005 -0.0004 0.0001 180.0003 -0.0005 -180.0005 180.0003 0.0003 -180.0007 0.0005 -0.0008 180.0003 180.0008 -0.0003 0.0008 -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 0 138.0711064 AuxInfo=1/0/N:6,8,7,10,4,9,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14FFO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s2s7s8;s3s4;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.730797 0.000000 4.034940 6.354872 0.000000 2.375115 4.129090 2.373688 0.000000 1.340567 3.638050 3.610177 1.394778 0.000000 3.643130 3.638103 2.847042 1.394913 2.415954 0.000000 2.362821 2.368185 4.785715 2.415809 1.394719 2.789670 0.000000 4.130180 2.368139 4.239811 2.415932 2.789649 1.394818 2.415948 0.000000 3.635083 1.339448 5.037373 2.789642 2.415878 2.415943 1.394870 1.394862 0.000000 2.808147 5.583371 1.227349 1.454286 2.469651 2.465531 3.747869 3.745224 4.243923 0.000000 4.537697 4.506610 2.583293 2.167836 3.409091 1.086927 3.876417 2.141570 3.392508 2.702385 0.000000 2.607419 2.616706 5.733388 3.399852 2.153838 3.875535 1.085866 3.399931 2.153862 4.621334 4.962267 0.000000 5.216192 2.616176 4.910638 3.400355 3.875666 2.154392 3.399869 1.086018 2.153656 4.617955 2.461600 4.296470 0.000000 2.417438 6.149731 2.016029 2.177136 2.647826 3.431522 4.039331 4.591421 4.832386 1.103421 3.791697 4.721516 5.547179 0.000000 2.4868625 0.9545429 0.6897813 -9.99181 -9.94514 -9.94490 -9.94178 -9.93921 -1.17289 -1.16834 -0.98189 -0.83365 -0.73780 -0.72524 -0.62668 -0.60481 -0.55221 -0.53492 -0.50458 -0.48212 -0.46318 -0.45294 -0.43382 -0.42544 -0.41168 -0.38174 -0.37749 -0.37739 -0.35147 -0.34106 -0.33309 -0.26351 -0.25378 -0.21595 -0.11341 -0.07071 -0.01924 0.03108 0.06908 0.08968 0.10916 0.12917 0.13478 0.14587 0.16359 0.18453 0.20809 0.22639 0.25033 0.26896 0.26948 0.28302 0.29956 0.30176 0.33449 0.34142 0.34928 0.35322 0.36281 0.36878 0.38034 0.39011 0.40031 0.41534 0.44574 0.47767 0.47832 0.50183 0.53226 0.58818 0.60734 0.62123 0.66248 0.68421 0.71312 0.75904 0.82655 0.84840 0.86432 0.86860 0.88479 0.89213 0.93010 0.93422 0.96543 0.98163 1.02160 1.08581 1.10818 1.17411 1.20425 1.25041 1.39189 1.65333 1.88579 1.94039 22.19844 22.44805 22.50943 22.53060 22.62135 22.64137 22.74752 41.51901 52.94568 52.97205 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 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 -24.31887 -24.31501 -18.77106 -10.02834 -10.02745 -9.99181 -9.94514 -9.94490 -9.94178 -9.93921 -1.17289 -1.16834 -0.98189 -0.83365 -0.73780 -0.72524 -0.62668 -0.60481 -0.55221 -0.53492 -0.50458 -0.48212 -0.46318 -0.45294 -0.43382 -0.42544 -0.41168 -0.38174 -0.37749 -0.37739 -0.35147 -0.34106 -0.33309 -0.26351 -0.25378 -0.21595 -0.11341 -0.07071 -0.01924 0.03108 0.06908 0.08968 0.10916 0.12917 0.13478 0.14587 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0.06964 -0.02593 -0.06634 -0.06247 -0.04482 -0.06272 0.05239 -0.00004 0.02693 0.00042 -0.01834 0.12766 -0.00009 -0.09046 0.06648 0.06843 -0.00002 -0.00859 0.00003 0.06013 0.02930 -0.10044 -0.00006 -0.07816 0.02783 0.00024 0.03323 0.10675 0.07291 0.08807 -0.05648 0.05272 0.00404 0.02355 -0.00002 0.11202 -0.19169 0.07571 -0.39350 0.00152 0.18338 0.00001 0.06606 -0.05543 -0.26647 0.03821 0.22149 -0.58901 0.31649 0.13067 -1.14655 0.25819 0.12866 0.39846 0.05229 0.00801 0.02666 -0.00821 0.00593 -0.00551 -0.00273 0.00396 0.00560 0.01977 0.00099 0.00044 -0.00022 -0.00005 0.00104 0.00152 0.00084 0.00247 -0.00105 0.00087 -0.00035 0.00113 0.00646 0.00140 -0.01439 -0.00557 0.00884 -0.00116 0.01271 0.01011 -0.01732 0.02321 0.00556 -0.02343 -0.05209 0.00000 -0.00001 -0.00052 -0.08466 0.01171 0.00459 -0.11360 -0.07596 -0.05071 0.00005 0.00003 -0.00007 0.28110 -0.00011 0.00002 0.00014 0.15949 -0.17217 0.00014 0.21586 -0.10547 -0.62942 -0.49610 -0.21561 -0.96236 -0.05547 -0.00056 -0.04272 0.00316 -0.16212 1.89647 -0.00090 -0.97880 0.16245 0.31680 0.00114 -0.18656 0.00006 0.63588 0.54337 -0.54232 -0.00058 -0.00776 2.07252 0.00414 0.59801 1.62666 0.29783 0.87746 -0.06709 0.53929 -0.87393 0.59440 0.00169 1.63288 0.09683 0.17595 1.31725 -0.00598 -1.20553 -0.00156 -0.18223 0.71104 0.98461 0.10653 0.49290 1.24689 -1.43717 -0.61856 2.73272 -0.02961 -0.61518 -1.69862 0.01410 0.03304 -0.09180 0.02684 -0.05345 0.07012 0.04077 -0.09558 -0.00834 -0.12273 0.01575 -0.01186 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 1.13093 0.86134 1.02588 0.90721 1.37305 1.17748 1.39123 0.45314 0.34390 0.48987 1.13094 0.86134 1.02662 0.90616 1.11642 1.43537 1.38844 0.31010 0.48549 0.49152 1.13250 0.85918 0.97766 0.84872 1.25765 1.18945 0.93410 0.35772 0.28780 0.33940 1.17423 0.81395 0.75514 0.40353 0.92923 0.91823 0.82405 -0.09202 -0.18762 0.24870 1.17441 0.81389 0.78196 0.26212 0.93264 0.76782 0.83031 0.00491 -0.00403 0.17952 1.17437 0.81401 0.75817 0.53979 0.93397 0.95556 0.73013 0.07281 0.11118 0.20058 1.17424 0.81417 0.74599 0.54090 0.91856 0.94105 0.81694 0.13028 0.18051 0.26062 1.17430 0.81414 0.75028 0.53910 0.92926 0.93497 0.78980 0.05665 0.13672 0.24755 1.17445 0.81400 0.78713 0.24552 0.71339 0.98425 0.82418 0.01163 -0.10726 0.17817 1.17452 0.81395 0.79302 0.46316 0.92370 0.93924 0.67294 0.11190 0.14994 0.16196 0.51059 0.20110 0.50745 0.20813 0.51278 0.21945 0.51782 0.28475 2.2451 0.4432 0.0009 2.2884 -67.8106 -52.9914 -56.0109 -4.1891 -0.0033 -0.0012 -8.8730 5.9462 2.9268 -4.1891 -0.0033 -0.0012 24.9317 -9.3848 -0.0017 16.3342 25.7307 0.0072 -0.4898 2.9549 0.0021 0.0023 -1366.7442 -466.4921 -54.0952 -64.9344 -0.0266 -0.6368 -0.0004 0.0003 0.0038 -273.1672 -198.4952 -93.5553 -0.0066 -0.0064 -0.3873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0711064 AuxInfo=1/0/N:6,8,7,10,4,9,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14FFO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s2s7s8;s3s4;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.808024 0.000000 4.143648 6.469305 0.000000 2.430249 4.208948 2.418039 0.000000 1.405316 3.665435 3.694837 1.416289 0.000000 3.712810 3.689447 2.905209 1.423012 2.426222 0.000000 2.402890 2.405523 4.896833 2.481768 1.402558 2.844695 0.000000 4.213585 2.417168 4.309649 2.466803 2.808284 1.405368 2.480510 0.000000 3.668472 1.400340 5.093127 2.808608 2.387390 2.413306 1.406201 1.410835 0.000000 2.882814 5.695368 1.260872 1.486422 2.538420 2.527861 3.842545 3.824629 4.295028 0.000000 4.582848 4.594857 2.565784 2.157644 3.408652 1.095077 3.939323 2.184178 3.421179 2.700759 0.000000 2.650355 2.656325 5.854432 3.472850 2.185339 3.937025 1.092340 3.470506 2.188134 4.723249 5.031655 0.000000 5.305902 2.641653 5.001046 3.467323 3.900701 2.191404 3.457455 1.092838 2.173402 4.717435 2.554300 4.356257 0.000000 2.485064 6.260562 2.069168 2.209804 2.725983 3.495652 4.127472 4.674686 4.883232 1.112930 3.798006 4.819075 5.648000 0.000000 2.3862056 0.9234511 0.6657924 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2229 LenP2D= 8317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.60D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -543.260165016555 -543.201835354561 0.058329661994 -543.382771204375 -0.180935849814 -543.401236751281 -0.018465546906 -543.411025355350 -0.009788604069 -543.412150623712 -0.001125268362 -543.412266769910 -0.000116146198 -543.412270227167 -0.000003457257 -543.412271212430 -0.000000985262 -543.412270415913 0.000000796516 -543.412270439791 -0.000000023878 -543.412270457681 -0.000000017889 -543.412270481847 -0.000000024167 -543.412270485485 -0.000000003638 -543.412270485656 -0.000000000171 -543.412270485665 -0.000000000010 -543.412270485669 -0.000000000003 -543.412270486 17 5.416383776577e+02 -2.250704021795e+03 6.788812748166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18318071. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.83272691e-01 1.74352197e-01 3.41377456e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 9 8 6 6 6 6 6 6 6 1 1 1 1 -0.018796605 0.040342813 -0.000000885 0.043134189 -0.000881920 -0.000007297 -0.029746219 -0.042334986 -0.000001669 -0.014897341 0.001284072 0.000022455 0.030464127 -0.035097455 0.000005593 0.014659224 -0.010260799 -0.000018725 0.009916192 0.019264815 -0.000019563 0.003646233 -0.018323900 0.000003767 -0.042320458 0.003582221 0.000022138 0.004794609 0.033447631 -0.000026041 -0.007269519 -0.000703022 0.000001622 0.003475739 0.005401345 0.000003107 0.004155996 -0.004444260 0.000000927 -0.001216166 0.008723446 0.000014570 0.043134189 0.017725580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.423165190569 -543.423414139268 -0.000248948700 -543.423398669645 0.000015469624 -543.423422095587 -0.000023425942 -543.423422680197 -0.000000584610 -543.423434014809 -0.000011334612 -543.423434069455 -0.000000054646 -543.423434061509 0.000000007945 -543.423434075812 -0.000000014303 -543.423434076649 -0.000000000837 -543.423434076715 -0.000000000066 -543.423434076738 -0.000000000024 -543.423434076732 0.000000000007 -543.423434077 13 5.409488477838e+02 -2.232293854714e+03 6.701742651456e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18317374. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.309099 -24.306448 -18.778738 -10.033784 -10.032838 -10.003183 -9.955726 -9.955115 -9.954382 -9.950278 -1.139197 -1.137212 -0.968527 -0.831631 -0.735840 -0.726512 -0.623007 -0.600973 -0.554121 -0.521931 -0.494212 -0.468569 -0.462581 -0.436265 -0.431022 -0.413988 -0.405457 -0.385662 -0.376137 -0.370379 -0.348029 -0.342966 -0.331608 -0.268025 -0.256874 -0.222664 -0.123195 -0.078521 -0.033280 0.001477 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 1.13099 0.86131 1.02722 0.91698 1.36566 1.15684 1.39225 0.46736 0.36653 0.50194 1.13099 0.86131 1.02784 0.91621 1.09398 1.43112 1.38947 0.33572 0.49528 0.50254 1.13258 0.85912 0.98102 0.86379 1.25342 1.16697 0.93174 0.37233 0.29296 0.34722 1.17431 0.81399 0.75279 0.44546 0.91466 0.90145 0.81482 -0.09113 -0.18465 0.25031 1.17454 0.81385 0.78164 0.34373 0.91686 0.73947 0.82096 -0.01897 -0.01914 0.19178 1.17442 0.81403 0.75852 0.55553 0.92902 0.94513 0.72277 0.06696 0.10681 0.20633 1.17427 0.81418 0.74765 0.55184 0.91111 0.93715 0.81191 0.12989 0.16343 0.25112 1.17433 0.81417 0.75043 0.55090 0.92079 0.92871 0.78753 0.07119 0.12744 0.24405 1.17457 0.81398 0.78795 0.31120 0.68464 0.97202 0.81545 0.00691 -0.13684 0.19015 1.17461 0.81399 0.79335 0.48699 0.90402 0.92921 0.65908 0.10845 0.14232 0.16858 0.50661 0.20761 0.50150 0.20755 0.50741 0.22301 0.51024 0.28442 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F O C C C C C C C H H H H -0.187088 -0.184457 -0.201154 0.207995 0.255283 -0.279515 -0.492559 -0.369532 0.379974 -0.180593 0.285775 0.290951 0.269579 0.205341 0.00000 8.03238855e-01 1.10050501e-01 7.15029095e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0416 0.2797 0.0002 2.0607 -68.5111 -53.4182 -56.4538 -4.0971 -0.0002 -0.0006 -9.0501 6.0429 3.0072 -4.0971 -0.0002 -0.0006 20.8086 -10.5375 -0.0084 18.2662 27.6627 -0.0012 -0.4579 3.0120 -0.0029 0.0003 -1424.9930 -486.3507 -54.8462 -71.2980 0.0212 -2.9807 -0.0012 0.0193 0.0025 -280.3803 -206.4824 -97.0224 -0.0015 0.0062 -1.1385 0 -543.4234341 4.07E-9 7.282E-5 -6.7285083,4.492715,2.2357933,-3.0461128,-0.0001408,-0.0004144 C01 [X(C7H4F2O1)] 0.8032389 0.1100505 0.0000715 @ -0.000066360 0.000162426 0.000000137 0.000092510 -0.000022287 0.000000816 0.000041036 0.000043199 0.000020921 0.000025657 0.000167646 0.000015633 0.000039967 -0.000305598 0.000003025 -0.000037968 -0.000075173 0.000002471 0.000068080 0.000055085 -0.000000853 0.000002615 -0.000005475 -0.000000840 -0.000122043 0.000041346 -0.000001729 -0.000083624 -0.000101217 -0.000059213 0.000018383 0.000005224 -0.000000303 0.000000765 0.000005909 -0.000000287 0.000016694 -0.000009779 -0.000000219 0.000004288 0.000038694 0.000020443 138.0711064 AuxInfo=1/0/N:6,8,7,10,4,9,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14FFO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s2s7s8;s3s4;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000073770 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4F2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0711064 0 1 AuxInfo=1/0/N:6,8,7,10,4,9,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14FFO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s2s7s8;s3s4;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27151.inp" -scrdir="/scratch/" chk=000073770-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 000073770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 16 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000305 0.000074 0.000472 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.736721e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.7472946851 108 256 108 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0711064 AuxInfo=1/0/N:6,8,7,10,4,9,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14FFO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s2s7s8;s3s4;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.808024 0.000000 4.143649 6.469306 0.000000 2.430250 4.208948 2.418039 0.000000 1.405316 3.665435 3.694838 1.416290 0.000000 3.712810 3.689447 2.905209 1.423011 2.426222 0.000000 2.402890 2.405523 4.896834 2.481768 1.402558 2.844695 0.000000 4.213585 2.417168 4.309649 2.466802 2.808284 1.405367 2.480510 0.000000 3.668471 1.400340 5.093127 2.808608 2.387390 2.413305 1.406200 1.410835 0.000000 2.882815 5.695368 1.260873 1.486422 2.538420 2.527861 3.842545 3.824628 4.295028 0.000000 4.582848 4.594857 2.565784 2.157643 3.408652 1.095077 3.939324 2.184179 3.421179 2.700758 0.000000 2.650354 2.656326 5.854432 3.472850 2.185338 3.937025 1.092340 3.470505 2.188134 4.723248 5.031656 0.000000 5.305902 2.641653 5.001046 3.467322 3.900702 2.191404 3.457456 1.092839 2.173403 4.717434 2.554300 4.356258 0.000000 2.485064 6.260562 2.069169 2.209804 2.725983 3.495652 4.127472 4.674686 4.883231 1.112931 3.798005 4.819074 5.648001 0.000000 C7H4F2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0711064 AuxInfo=1/0/N:6,8,7,10,4,9,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14FFO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s2s7s8;s3s4;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;; 2.3862051 0.9234511 0.6657923 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= 2346 NPrTT= 12468 LenC2= 2229 LenP2D= 8317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.60D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -543.278043250700 -543.187797903174 0.090245347526 -543.393314364809 -0.205516461636 -543.414205666934 -0.020891302125 -543.422030573724 -0.007824906790 -543.423274212482 -0.001243638758 -543.423432094115 -0.000157881633 -543.423435808698 -0.000003714583 -543.423436730678 -0.000000921980 -543.423432729847 0.000004000831 -543.423432735723 -0.000000005875 -543.423432778789 -0.000000043067 -543.423432809382 -0.000000030592 -543.423432817145 -0.000000007763 -543.423432817355 -0.000000000210 -543.423432817367 -0.000000000012 -543.423432817360 0.000000000006 -543.423432817 17 5.409488361997e+02 -2.232293799356e+03 6.701742356535e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18317766. IVT= 55258 IEndB= 55258 NGot= 4160749568 MDV= 4143368870 LenX= 4143368870 LenY= 4143356765 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18307564. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.76D-15 2.22D-09 XBig12= 3.44D+02 1.51D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.76D-15 2.22D-09 XBig12= 9.91D+01 2.14D+00. 42 vectors produced by pass 2 Test12= 5.76D-15 2.22D-09 XBig12= 6.27D-01 1.18D-01. 42 vectors produced by pass 3 Test12= 5.76D-15 2.22D-09 XBig12= 9.83D-04 5.39D-03. 39 vectors produced by pass 4 Test12= 5.76D-15 2.22D-09 XBig12= 1.55D-07 6.24D-05. 8 vectors produced by pass 5 Test12= 5.76D-15 2.22D-09 XBig12= 1.47D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 5.76D-15 2.22D-09 XBig12= 3.57D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 217 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.678 3.344 83.728 -0.003 0.000 30.987 254.352 18.725 183.563 -0.004 0.002 43.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT217S Tue Jun 6 23:15:38 2017 -24.30910 -24.30645 -18.77874 -10.03378 -10.03284 -10.00318 -9.95573 -9.95512 -9.95438 -9.95028 -1.13920 -1.13721 -0.96853 -0.83163 -0.73584 -0.72651 -0.62301 -0.60097 -0.55412 -0.52193 -0.49421 -0.46857 -0.46258 -0.43627 -0.43102 -0.41399 -0.40546 -0.38566 -0.37614 -0.37038 -0.34803 -0.34297 -0.33161 -0.26803 -0.25687 -0.22266 -0.12320 -0.07852 -0.03328 0.00148 0.04520 0.07448 0.10090 0.12108 0.12351 0.13063 0.14878 0.17198 0.19397 0.22741 0.23538 0.25494 0.26687 0.26833 0.29231 0.29884 0.32231 0.33207 0.33638 0.34974 0.35900 0.36090 0.37630 0.38002 0.39482 0.40143 0.42461 0.46040 0.47743 0.49552 0.51878 0.56065 0.58592 0.61087 0.65317 0.67875 0.70458 0.75052 0.82384 0.84869 0.85405 0.86022 0.87935 0.88656 0.92413 0.93067 0.96024 0.97922 1.01945 1.08056 1.08820 1.16739 1.18926 1.24777 1.38043 1.64126 1.86501 1.92424 22.19069 22.43462 22.49533 22.52214 22.60375 22.63137 22.72111 41.50535 52.94108 52.96960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F O C C C C C C C H H H H -0.187087 -0.184459 -0.201155 0.207930 0.255300 -0.279494 -0.492551 -0.369542 0.379987 -0.180577 0.285775 0.290949 0.269581 0.205343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F O C C C C C C C -0.187087 -0.184459 -0.201155 0.207930 0.255300 0.006281 -0.201601 -0.099961 0.379987 0.024766 0.00000 8.01978533e-01 1.18925772e-01 7.13374729e-05 1.14677653e+02 3.34384964e+00 8.37275199e+01 -2.57802455e-03 -3.67584248e-04 3.09871638e+01 -8.2743 -2.1917 -0.0006 0.0007 0.0008 6.0171 99.5656 175.5553 182.5099 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 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 99.5624 175.5541 182.5092 215.3841 292.8943 320.1746 366.4955 457.9381 465.1525 504.0456 603.6414 613.9453 703.1798 705.1770 794.3776 827.3301 859.8281 934.3777 967.7279 995.9209 1072.8150 1127.6592 1178.8477 1242.8960 1251.4330 1364.9057 1404.1029 1419.9647 1478.3182 1578.5078 1606.5129 1622.6481 2953.4321 3158.1952 3187.6113 3196.5363 8.9835 2.9149 9.4943 6.9332 14.8941 4.1555 9.6270 2.9030 6.7951 10.0577 5.1175 6.6360 7.9132 2.9599 4.7023 1.3306 1.6304 4.5040 1.4177 1.6440 2.2548 1.5501 1.8517 8.8542 1.4644 2.0853 2.4190 4.7863 3.1014 8.9575 6.7855 7.4482 1.0873 1.0901 1.0964 1.0942 0.0525 0.0529 0.1863 0.1895 0.7528 0.2510 0.7619 0.3587 0.8662 1.5055 1.0987 1.4737 2.3053 0.8672 1.7483 0.5366 0.7102 2.3168 0.7822 0.9607 1.5290 1.1614 1.5161 8.0588 1.3512 2.2889 2.8099 5.6859 3.9934 13.1501 10.3182 11.5545 5.5879 6.4060 6.5634 6.5875 4.8860 10.6893 6.7107 0.2857 2.9663 5.6944 0.9218 11.8992 15.0506 13.6353 4.8072 17.4998 2.4294 1.0359 17.5504 15.7177 72.8833 61.4648 0.3265 4.7869 56.5884 7.9551 4.9584 170.9003 14.3673 11.1749 21.2997 38.5812 40.6980 124.9798 285.7204 58.8200 63.7519 0.7987 1.9511 1.7024 9 9 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.33 0.00 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