Gaussian 09 GINC-KIMIK2105 CBGUSER 000006345 EM64L-G09RevD.01 14-Apr-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 50.0075064 0 1 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1609.inp" -scrdir="/scratch/" chk=000006345.chk nprocshared=8 mem=21GB #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 000006345 1 2 3 4 5 19 19 12 1 1 18.9984033 18.9984033 12.0000000 1.0078250 1.0078250 1 1 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 3 3 3 3 4 5 1.3539 1.3539 1.0919 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 2 2 4 3 3 3 3 3 3 2 4 5 4 5 5 107.0896 109.5433 109.5433 109.5433 109.5433 111.4759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 1 2 3 3 3 3 4 5 5 5 2 2 4 4 117.1871 -117.1871 121.4064 -121.4064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 24 100 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 5 5 5 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= 253 NPrTT= 1344 LenC2= 253 LenP2D= 1139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.41D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.05109 0.07236 0.09619 0.14750 0.16000 0.33261 0.34614 0.42185 0.54193 RFO step: Lambda=-3.99350058D-07. 1 2 0.00060224 0.00000032 0.00000061 0.00000052 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.69722 2.69722 2.08545 2.08533 1.89015 1.89119 1.89017 1.89119 1.89017 2.00806 2.04725 -2.04614 2.11852 -2.11852 -0.00020 -0.00020 -0.00022 -0.00017 0.00000 -0.00010 0.00004 -0.00010 0.00004 0.00013 -0.00011 -0.00004 -0.00002 0.00002 0.00015 0.00015 -0.00014 -0.00015 -0.00017 -0.00003 -0.00010 -0.00003 -0.00010 0.00039 -0.00023 0.00031 0.00015 -0.00015 -0.00047 -0.00047 -0.00052 -0.00036 0.00010 -0.00091 0.00060 -0.00091 0.00060 0.00050 -0.00087 -0.00078 -0.00039 0.00039 -0.00032 -0.00032 -0.00067 -0.00050 -0.00007 -0.00094 0.00051 -0.00094 0.00051 0.00089 -0.00110 -0.00047 -0.00023 0.00023 2.69690 2.69690 2.08478 2.08483 1.89008 1.89025 1.89068 1.89025 1.89068 2.00895 2.04615 -2.04661 2.11829 -2.11829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000122 0.001547 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.253882e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 3 3 3 4 5 1.4273 1.4273 1.1036 1.1035 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 1 1 1 2 2 4 3 3 3 3 3 3 2 4 5 4 5 5 108.2975 108.3572 108.2988 108.3572 108.2988 115.0536 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 1 1 1 3 3 3 4 5 5 2 2 4 117.2986 -117.2352 121.3824 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 50.0075064 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;; 0.000000 2.178000 0.000000 1.353935 1.353935 0.000000 2.003591 2.003591 1.091871 0.000000 2.003591 2.003591 1.091871 1.804800 0.000000 48.3306285 10.8212163 9.3803206 -0.64537 -0.50228 -0.49640 -0.48522 -0.35695 -0.35475 -0.33969 -0.29468 0.05596 0.08642 0.12138 0.16677 0.23601 0.27060 0.30254 0.52783 0.76197 0.79896 0.82475 0.84097 0.92073 0.98945 0.99213 1.04123 1.71770 1.91598 22.33126 52.88108 52.96247 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 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 -24.28250 -24.28250 -10.05616 -1.17158 -1.10591 -0.64537 -0.50228 -0.49640 -0.48522 -0.35695 -0.35475 -0.33969 -0.29468 0.05596 0.08642 0.12138 0.16677 0.23601 0.27060 0.30254 0.52783 0.76197 0.79896 0.82475 0.84097 0.92073 0.98945 0.99213 1.04123 1.71770 1.91598 22.33126 52.88108 52.96247 0.40982 0.40982 -0.00001 -0.09274 -0.10186 0.04568 0.00000 -0.02216 -0.03065 -0.00031 0.00000 -0.00215 0.00000 -0.03272 -0.03623 0.01517 0.00000 0.00000 0.01243 0.00555 0.03001 0.00264 0.00000 -0.03046 0.00680 -0.01462 0.00000 -0.00946 0.00000 0.10527 -0.10482 -0.00053 -1.22678 -1.22689 0.32575 0.32577 -0.00002 -0.12293 -0.13507 0.06092 0.00000 -0.02938 -0.04067 -0.00048 0.00000 -0.00277 0.00000 -0.04291 -0.04833 0.01946 0.00000 0.00000 0.01839 0.00913 0.04119 0.00469 0.00000 -0.04483 0.00847 -0.02327 0.00000 -0.01499 0.00000 0.17117 -0.17330 0.00018 1.33052 1.33333 0.00464 0.00444 0.00028 0.36525 0.40141 -0.18606 0.00000 0.08705 0.12133 0.00147 0.00000 0.00519 0.00000 0.11128 0.14318 -0.03898 0.00000 0.00000 -0.09668 -0.07001 -0.13757 -0.04111 0.00000 0.23057 -0.00883 0.16335 0.00000 0.10400 0.00000 -1.33744 1.45189 -0.01005 -0.27734 -0.30084 -0.00335 -0.00254 -0.00031 0.28405 0.33130 -0.20262 0.00000 0.11922 0.16858 0.02440 0.00000 0.05087 0.00000 0.53285 0.48110 -0.32477 0.00000 0.00000 0.10827 0.24439 -0.62605 0.07216 0.00000 -0.01968 -0.13350 -0.38984 0.00000 -0.23598 0.00000 1.74538 -2.38236 -0.00247 0.22197 0.30417 0.00062 0.00067 -0.00015 0.09584 0.07357 0.14587 0.00000 -0.37756 -0.27849 -0.09831 0.00000 0.45463 0.00000 0.09527 0.29063 -0.11992 0.00000 0.00000 -0.23905 -0.25771 0.20391 -0.43534 0.00000 -0.26920 0.30066 -0.12378 0.00000 -0.50398 0.00000 -0.12169 0.01718 0.00744 -0.00714 -0.00329 0.00050 0.00052 -0.00012 0.06305 0.06733 0.14467 0.00000 0.01032 -0.35159 0.49834 0.00000 -0.32572 0.00000 0.28810 0.03629 -0.10018 0.00000 0.00000 -0.18521 -0.16114 0.05042 0.41873 0.00000 -0.47529 0.41086 -0.11557 0.00000 0.33502 0.00000 -0.08779 0.04585 0.00640 -0.00608 -0.00401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.28873 0.00000 0.00000 0.00000 0.54308 0.00000 0.44846 0.00000 0.00000 0.00000 0.11393 -0.21266 0.00000 0.00000 0.00000 0.00000 -0.61556 0.00000 0.00000 0.00000 -0.33558 0.00000 0.50732 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 -0.00066 -0.00102 0.01332 0.01021 0.05485 0.00000 -0.14348 -0.09433 -0.06009 0.00000 0.20454 0.00000 0.09123 0.29108 -0.15610 0.00000 0.00000 -0.06507 -0.14103 -0.44646 0.58243 0.00000 0.57958 -0.59717 0.11908 0.00000 0.92374 0.00000 0.45325 -0.59231 0.02925 0.03319 0.06316 -0.00067 -0.00057 -0.00057 0.00987 0.00785 0.04689 0.00000 0.01639 -0.12641 0.24380 0.00000 -0.14546 0.00000 0.24293 -0.03751 -0.12617 0.00000 0.00000 -0.22218 -0.02295 -0.31737 -0.57725 0.00000 0.78804 -0.75189 0.16719 0.00000 -0.55689 0.00000 0.40929 -0.42416 0.01529 0.03502 0.04165 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09872 0.00000 0.00000 0.00000 0.26806 0.00000 0.21471 0.00000 0.00000 0.00000 0.03093 -0.31051 0.00000 0.00000 0.00000 0.00000 0.82204 0.00000 0.00000 0.00000 0.67096 0.00000 -1.02866 0.00000 0.00000 0.00000 0.00000 0.00000 0.40982 -0.40982 -0.00001 -0.09274 0.10186 0.04568 0.00000 -0.02216 0.03065 -0.00031 0.00000 0.00215 0.00000 0.03272 -0.03623 0.01517 0.00000 0.00000 0.01243 -0.00555 0.03001 0.00264 0.00000 0.03046 0.00680 -0.01462 0.00000 0.00946 0.00000 -0.10527 -0.10482 -0.00053 1.22678 -1.22689 0.32575 -0.32577 -0.00002 -0.12293 0.13507 0.06092 0.00000 -0.02938 0.04067 -0.00048 0.00000 0.00277 0.00000 0.04291 -0.04833 0.01946 0.00000 0.00000 0.01839 -0.00913 0.04119 0.00469 0.00000 0.04483 0.00847 -0.02327 0.00000 0.01499 0.00000 -0.17117 -0.17330 0.00018 -1.33052 1.33333 0.00464 -0.00444 0.00028 0.36525 -0.40141 -0.18606 0.00000 0.08705 -0.12133 0.00147 0.00000 -0.00519 0.00000 -0.11128 0.14318 -0.03898 0.00000 0.00000 -0.09668 0.07001 -0.13757 -0.04111 0.00000 -0.23057 -0.00883 0.16335 0.00000 -0.10400 0.00000 1.33744 1.45189 -0.01005 0.27734 -0.30084 -0.00335 0.00254 -0.00031 0.28405 -0.33130 -0.20262 0.00000 0.11922 -0.16858 0.02440 0.00000 -0.05087 0.00000 -0.53285 0.48110 -0.32477 0.00000 0.00000 0.10827 -0.24439 -0.62605 0.07216 0.00000 0.01968 -0.13350 -0.38984 0.00000 0.23598 0.00000 -1.74538 -2.38236 -0.00247 -0.22197 0.30417 -0.00062 0.00067 0.00015 -0.09584 0.07357 -0.14587 0.00000 0.37756 -0.27849 0.09831 0.00000 0.45463 0.00000 0.09527 -0.29063 0.11992 0.00000 0.00000 0.23905 -0.25771 -0.20391 0.43534 0.00000 -0.26920 -0.30066 0.12378 0.00000 -0.50398 0.00000 -0.12169 -0.01718 -0.00744 -0.00714 0.00329 0.00050 -0.00052 -0.00012 0.06305 -0.06733 0.14467 0.00000 0.01032 0.35159 0.49834 0.00000 0.32572 0.00000 -0.28810 0.03629 -0.10018 0.00000 0.00000 -0.18521 0.16114 0.05042 0.41873 0.00000 0.47529 0.41086 -0.11557 0.00000 -0.33502 0.00000 0.08779 0.04585 0.00640 0.00608 -0.00401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.28873 0.00000 0.00000 0.00000 -0.54308 0.00000 0.44846 0.00000 0.00000 0.00000 0.11393 -0.21266 0.00000 0.00000 0.00000 0.00000 0.61556 0.00000 0.00000 0.00000 -0.33558 0.00000 0.50732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 -0.00066 0.00102 -0.01332 0.01021 -0.05485 0.00000 0.14348 -0.09433 0.06009 0.00000 0.20454 0.00000 0.09123 -0.29108 0.15610 0.00000 0.00000 0.06507 -0.14103 0.44646 -0.58243 0.00000 0.57958 0.59717 -0.11908 0.00000 0.92374 0.00000 0.45325 0.59231 -0.02925 0.03319 -0.06316 -0.00067 0.00057 -0.00057 0.00987 -0.00785 0.04689 0.00000 0.01639 0.12641 0.24380 0.00000 0.14546 0.00000 -0.24293 -0.03751 -0.12617 0.00000 0.00000 -0.22218 0.02295 -0.31737 -0.57725 0.00000 -0.78804 -0.75189 0.16719 0.00000 0.55689 0.00000 -0.40929 -0.42416 0.01529 -0.03502 0.04165 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09872 0.00000 0.00000 0.00000 -0.26806 0.00000 0.21471 0.00000 0.00000 0.00000 0.03093 -0.31051 0.00000 0.00000 0.00000 0.00000 -0.82204 0.00000 0.00000 0.00000 0.67096 0.00000 -1.02866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.60040 -0.05824 0.00000 -0.11380 0.00000 -0.00198 0.00000 0.01506 0.00000 0.00000 0.00000 0.00000 0.03879 -0.10654 0.00000 0.00000 -0.05625 0.00000 0.09143 0.02132 0.00000 0.00000 -0.01146 0.09675 0.00000 0.00000 0.00000 0.00000 -0.01484 -1.76102 0.00000 -0.00024 0.00002 0.00000 0.43426 -0.07344 0.00000 -0.14621 0.00000 -0.00103 0.00000 0.01879 0.00000 0.00000 0.00000 0.00000 0.05252 -0.14602 0.00000 0.00000 -0.07559 0.00000 0.15174 0.03897 0.00000 0.00000 -0.03425 0.14915 0.00000 0.00000 0.00000 0.00000 -0.02642 1.92816 0.00000 0.00001 -0.00022 0.00000 0.01729 0.20646 0.00000 0.45964 0.00000 -0.02894 0.00000 -0.04256 0.00000 0.00000 0.00000 0.00000 -0.20789 0.52991 0.00000 0.00000 0.29844 0.00000 -1.51987 -0.43887 0.00000 0.00000 0.53926 -1.23389 0.00000 0.00000 0.00000 0.00000 -0.17486 -0.43439 0.00000 0.02664 0.00397 0.00000 -0.00915 0.08018 0.00000 0.23537 0.00000 0.10338 0.00000 -0.10389 0.00000 0.00000 0.00000 0.00000 0.23732 2.12455 0.00000 0.00000 1.03600 0.00000 4.46563 0.95808 0.00000 0.00000 0.85596 2.73753 0.00000 0.00000 0.00000 0.00000 3.21862 0.40451 0.00000 -0.35496 0.00000 -0.00042 0.00000 0.00000 -0.17362 0.00000 0.00000 0.00000 0.42292 0.00000 0.00000 -0.00782 0.00000 0.61847 0.00000 0.00000 0.00000 0.00000 0.00000 -1.05819 0.00000 0.00000 0.00000 0.43280 0.00000 0.00000 0.00000 0.11697 0.00000 0.53671 0.00000 0.00000 0.03851 0.00000 -0.00044 0.00000 -0.00174 -0.11485 0.00000 0.10437 0.00000 0.45407 0.00000 -0.16909 0.00000 0.00000 0.00000 0.00000 0.58492 0.30312 0.00000 0.00000 -0.90993 0.00000 -0.10600 0.16667 0.00000 0.00000 -0.43522 -0.28515 0.00000 0.00000 0.00000 0.00000 -0.45185 0.01322 0.00000 0.04311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.50428 0.00000 0.00000 0.00000 0.00000 0.00000 -0.31405 0.00000 0.00000 0.00000 -0.98746 -0.15050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.50768 0.00000 -0.10168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.01039 0.00000 0.00000 0.00000 -0.01610 0.00000 0.00000 0.10623 0.00000 0.96861 0.00000 0.00000 0.00000 0.00000 0.00000 1.19128 0.00000 0.00000 0.00000 -0.01095 0.00000 0.00000 0.00000 -0.66508 0.00000 0.57377 0.00000 0.00000 0.07256 0.00000 -0.00043 0.00000 -0.00115 0.01440 0.00000 0.06044 0.00000 0.02713 0.00000 0.04173 0.00000 0.00000 0.00000 0.00000 1.23448 0.22521 0.00000 0.00000 1.51668 0.00000 0.60037 0.68909 0.00000 0.00000 0.47758 0.57593 0.00000 0.00000 0.00000 0.00000 -0.29033 0.07191 0.00000 0.04073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13037 0.00000 0.00000 0.00000 0.00000 0.00000 0.08747 0.00000 0.00000 0.00000 -0.19398 2.60366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14856 0.00000 2.42262 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00000 -0.00088 0.01896 0.00000 0.14851 0.15694 0.10637 0.00000 -0.10370 0.00000 0.00000 -0.19448 0.00000 -0.03316 -0.06605 0.07802 -0.10444 -0.05311 0.00000 -0.28826 -0.08410 0.00000 0.00000 0.40640 0.84980 0.85092 0.00000 0.63589 0.00000 -0.24501 0.04831 0.00000 0.01650 -0.00074 0.00000 0.00307 -0.00790 0.00000 0.03067 0.05009 0.06046 0.00000 -0.10139 0.00000 0.00000 -0.27500 0.00000 -0.71555 -1.39190 0.99824 -1.58319 -0.67663 0.00000 -1.27784 -0.45665 0.00000 0.00000 -0.59762 -1.67136 -0.77778 0.00000 -2.10451 0.00000 -0.55871 -0.15072 0.00000 0.06713 -0.00017 0.00000 -0.00088 0.01896 0.00000 0.14851 -0.15694 0.10637 0.00000 -0.10370 0.00000 0.00000 0.19448 0.00000 -0.03316 -0.06605 -0.07802 0.10444 -0.05311 0.00000 -0.28826 -0.08410 0.00000 0.00000 0.40640 0.84980 -0.85092 0.00000 -0.63589 0.00000 -0.24501 0.04831 0.00000 0.01650 -0.00074 0.00000 0.00307 -0.00790 0.00000 0.03067 -0.05009 0.06046 0.00000 -0.10139 0.00000 0.00000 0.27500 0.00000 -0.71555 -1.39190 -0.99824 1.58319 -0.67663 0.00000 -1.27784 -0.45665 0.00000 0.00000 -0.59762 -1.67136 0.77778 0.00000 2.10451 0.00000 -0.55871 -0.15072 0.00000 0.06713 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 1.13095 0.86138 1.02376 0.90672 1.22030 1.29018 1.43146 0.38616 0.43897 0.50107 1.13095 0.86138 1.02376 0.90672 1.22030 1.29018 1.43146 0.38616 0.43897 0.50107 1.17454 0.81427 0.81014 0.45285 0.63761 0.80319 1.06069 0.03701 0.06523 0.15503 0.52359 0.28020 0.52359 0.28020 0.0000 2.2942 0.0000 2.2942 -19.5537 -15.0375 -15.1640 0.0000 0.0000 0.0000 -2.9687 1.5476 1.4211 0.0000 0.0000 0.0000 0.0000 -3.3024 0.0000 0.0000 -0.7853 0.0000 0.0000 -0.2424 0.0000 0.0000 -85.1895 -33.3903 -17.0786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -19.0888 -16.9066 -7.3505 0.0000 0.0000 0.0000 0 0 0 0 0 50.0075064 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;; 0.000000 2.313780 0.000000 1.427307 1.427307 0.000000 2.060878 2.060878 1.103572 0.000000 2.060093 2.060093 1.103511 1.861989 0.000000 45.7731769 9.6076440 8.4021774 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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= 253 NPrTT= 1344 LenC2= 251 LenP2D= 1123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.61D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -238.722080448539 -238.725628576955 -0.003548128416 -238.744450633264 -0.018822056308 -238.744519366174 -0.000068732910 -238.744581479309 -0.000062113135 -238.744582132533 -0.000000653224 -238.744525205099 0.000056927434 -238.744525216633 -0.000000011534 -238.744525216484 0.000000000149 -238.744525216994 -0.000000000510 -238.744525217007 -0.000000000012 -238.744525217008 -0.000000000001 -238.744525217 12 2.380978651606e+02 -7.226947318734e+02 1.683439255130e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060146. IVT= 22504 IEndB= 22504 NGot= 2818572288 MDV= 2818372475 LenX= 2818372475 LenY= 2818370878 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.88178420e-14 9.02601629e-01 2.66453526e-15 1 2 3 4 5 9 9 6 1 1 -0.050185456 -0.029105138 0.000000000 0.050185456 -0.029105138 0.000000000 0.000000000 0.047589262 0.000000000 0.000000000 0.005310507 0.009390827 0.000000000 0.005310507 -0.009390827 0.050185456 0.024804427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -238.752333572576 -238.752351543421 -0.000017970846 -238.752353528415 -0.000001984994 -238.752357504759 -0.000003976344 -238.752357520952 -0.000000016193 -238.752357523227 -0.000000002275 -238.752357523236 -0.000000000009 -238.752357523 7 2.377476453235e+02 -7.153240175138e+02 1.649734266219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060146. IVT= 22504 IEndB= 22504 NGot= 2818572288 MDV= 2818372475 LenX= 2818372475 LenY= 2818370878 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= 595 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 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 -24.281612 -24.281608 -10.063638 -1.132458 -1.084436 -0.648849 -0.488628 -0.475728 -0.470322 -0.349110 -0.346342 -0.336288 -0.302214 0.023413 0.037212 0.101168 0.158868 0.238931 0.248151 0.276819 0.533653 0.752681 0.793655 0.833174 0.838740 0.916838 0.983458 0.992431 1.037257 1.664135 1.903553 22.310419 52.856419 52.953045 37.168495 37.169644 15.963706 3.477065 3.889269 2.229519 1.461064 2.240028 2.877283 3.041346 3.240350 3.364720 2.751332 2.411834 3.005393 1.486264 1.707814 0.933567 1.736789 2.081475 2.118869 3.395226 3.463533 2.927872 3.372702 3.006212 3.473557 2.845409 3.124054 6.143004 6.233851 57.388369 135.451762 135.443233 2.377476453235D+02 PT78.700S 2017-04-14T12:50:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 F F C H H -0.190936 -0.190936 -0.010565 0.196219 0.196219 0.00000 -0.64885 -0.48863 -0.47573 -0.47032 -0.34911 -0.34634 -0.33629 -0.30221 0.02341 0.03721 0.10117 0.15887 0.23893 0.24815 0.27682 0.53365 0.75268 0.79365 0.83317 0.83874 0.91684 0.98346 0.99243 1.03726 1.66414 1.90355 22.31042 52.85642 52.95305 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 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 -24.28161 -24.28161 -10.06364 -1.13246 -1.08444 -0.64885 -0.48863 -0.47573 -0.47032 -0.34911 -0.34634 -0.33629 -0.30221 0.02341 0.03721 0.10117 0.15887 0.23893 0.24815 0.27682 0.53365 0.75268 0.79365 0.83317 0.83874 0.91684 0.98346 0.99243 1.03726 1.66414 1.90355 22.31042 52.85642 52.95305 0.40983 0.40983 -0.00001 -0.09498 -0.10264 0.04303 -0.00005 -0.02000 -0.02789 0.00030 0.00000 -0.00172 0.00000 -0.03100 -0.03547 0.00616 -0.00005 -0.00004 0.00173 -0.00053 0.03304 -0.00078 0.00000 0.00362 -0.03079 -0.01593 -0.01054 -0.00002 0.00000 0.10494 -0.10510 0.00005 -1.22675 -1.22686 0.32576 0.32578 -0.00001 -0.12583 -0.13599 0.05735 -0.00006 -0.02654 -0.03707 0.00046 0.00000 -0.00210 0.00001 -0.04067 -0.04731 0.00762 -0.00006 -0.00005 0.00400 0.00105 0.04575 -0.00043 0.00000 0.00369 -0.04594 -0.02509 -0.01690 -0.00003 0.00000 0.16995 -0.17300 0.00013 1.32963 1.33294 0.00456 0.00432 0.00019 0.37376 0.40373 -0.17528 0.00019 0.07923 0.11176 -0.00316 0.00000 0.00214 -0.00002 0.10744 0.14170 -0.00926 0.00020 0.00020 -0.05207 -0.04636 -0.16328 -0.01265 -0.00001 0.01849 0.24901 0.16955 0.11928 0.00016 0.00000 -1.30736 1.43159 -0.00741 -0.27114 -0.29716 -0.00316 -0.00238 0.00016 0.30146 0.34157 -0.19062 0.00030 0.10425 0.14795 0.02477 0.00002 0.04753 -0.00004 0.46173 0.42579 -0.15930 0.00059 0.00026 0.25520 0.33697 -0.56027 0.06882 0.00000 -0.19150 -0.06643 -0.34409 -0.24406 -0.00005 0.00024 1.65385 -2.24573 -0.01790 0.20933 0.28731 0.00058 0.00060 -0.00007 0.08318 0.06466 0.13883 -0.00083 -0.37781 -0.28946 -0.10028 0.00008 0.43942 -0.00016 0.13264 0.35768 -0.06839 0.00054 0.00056 -0.16322 -0.23553 0.17405 -0.43835 0.00002 0.25735 -0.23577 -0.20585 -0.52940 0.00016 -0.00002 -0.13071 0.05429 0.00215 -0.00681 -0.00529 0.00044 0.00046 -0.00006 0.05521 0.05665 0.12563 -0.00015 -0.00640 -0.34102 0.50546 -0.00042 -0.33741 -0.00059 0.29654 0.08417 -0.09356 0.00016 0.00028 -0.15679 -0.11460 0.04436 0.41190 0.00042 0.36041 -0.50382 -0.24701 0.29630 0.00038 0.00030 -0.10841 0.05200 0.00221 -0.00647 -0.00404 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 0.25800 -0.00075 -0.00023 0.00054 0.54094 -0.00033 0.46819 0.00018 0.00034 -0.00020 -0.11229 -0.20362 -0.00058 -0.00008 0.00000 -0.00023 -0.61574 -0.00035 -0.00036 0.00028 0.00019 0.36374 0.48829 -0.00007 -0.00012 0.00000 0.00000 0.00001 -0.00091 -0.00057 -0.00074 0.01435 0.01227 0.05312 -0.00031 -0.15095 -0.10608 -0.05505 0.00004 0.20298 -0.00008 0.12098 0.30322 -0.08306 0.00040 0.00027 0.04625 -0.08480 -0.46279 0.59956 -0.00004 -0.52285 0.48423 0.26432 0.90467 -0.00016 -0.00007 0.40945 -0.61860 0.02168 0.02800 0.06407 -0.00059 -0.00053 -0.00039 0.01120 0.00967 0.04071 -0.00004 0.00569 -0.13056 0.24922 -0.00021 -0.14955 -0.00032 0.23453 0.02751 -0.12973 0.00007 0.00040 -0.16641 0.03329 -0.30773 -0.55737 -0.00056 -0.64568 0.80460 0.36958 -0.47361 -0.00056 -0.00083 0.40737 -0.38073 0.01065 0.03290 0.03662 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.09071 -0.00027 -0.00009 0.00023 0.26773 -0.00015 0.21744 0.00016 0.00033 -0.00008 -0.05235 -0.28939 -0.00063 0.00003 0.00000 0.00032 0.80822 0.00035 0.00057 -0.00062 -0.00030 -0.68730 -0.98197 0.00027 0.00032 0.00000 0.00002 -0.00002 0.40983 -0.40983 -0.00001 -0.09498 0.10264 0.04303 -0.00005 -0.02000 0.02789 0.00030 0.00000 0.00172 0.00000 0.03100 -0.03547 0.00616 -0.00005 -0.00004 0.00173 0.00053 0.03304 -0.00078 0.00000 0.00362 0.03079 -0.01593 0.01054 -0.00002 0.00000 -0.10494 -0.10510 0.00005 1.22675 -1.22686 0.32576 -0.32578 -0.00001 -0.12583 0.13599 0.05735 -0.00006 -0.02654 0.03707 0.00046 0.00000 0.00210 0.00001 0.04067 -0.04731 0.00762 -0.00006 -0.00005 0.00400 -0.00105 0.04575 -0.00043 0.00000 0.00369 0.04594 -0.02509 0.01690 -0.00003 0.00000 -0.16995 -0.17300 0.00013 -1.32963 1.33294 0.00456 -0.00432 0.00019 0.37376 -0.40373 -0.17528 0.00019 0.07923 -0.11176 -0.00316 0.00000 -0.00214 -0.00002 -0.10744 0.14170 -0.00926 0.00020 0.00020 -0.05207 0.04636 -0.16328 -0.01265 0.00001 0.01849 -0.24901 0.16955 -0.11928 0.00016 0.00000 1.30736 1.43159 -0.00741 0.27114 -0.29716 -0.00316 0.00238 0.00016 0.30146 -0.34157 -0.19062 0.00030 0.10425 -0.14795 0.02477 -0.00002 -0.04753 -0.00004 -0.46173 0.42579 -0.15930 0.00059 0.00026 0.25520 -0.33697 -0.56027 0.06882 0.00000 -0.19150 0.06643 -0.34409 0.24406 -0.00005 0.00024 -1.65385 -2.24573 -0.01790 -0.20933 0.28731 -0.00058 0.00060 0.00007 -0.08318 0.06466 -0.13883 0.00083 0.37781 -0.28946 0.10028 0.00008 0.43942 0.00016 0.13264 -0.35768 0.06839 -0.00054 -0.00056 0.16322 -0.23553 -0.17405 0.43835 0.00002 -0.25735 -0.23577 0.20585 -0.52940 -0.00016 0.00002 -0.13071 -0.05429 -0.00215 -0.00681 0.00529 0.00044 -0.00046 -0.00006 0.05521 -0.05665 0.12563 -0.00015 -0.00640 0.34102 0.50546 0.00042 0.33741 -0.00059 -0.29654 0.08417 -0.09356 0.00016 0.00028 -0.15679 0.11460 0.04436 0.41190 -0.00042 0.36041 0.50382 -0.24701 -0.29630 0.00038 0.00030 0.10841 0.05200 0.00221 0.00647 -0.00404 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00005 0.25800 -0.00075 0.00023 0.00054 -0.54094 0.00033 0.46819 -0.00018 0.00034 -0.00020 -0.11229 -0.20362 -0.00058 0.00008 0.00000 -0.00023 0.61574 -0.00035 0.00036 0.00028 -0.00019 0.36374 0.48829 0.00007 -0.00012 0.00000 0.00000 0.00001 0.00091 -0.00057 0.00074 -0.01435 0.01227 -0.05312 0.00031 0.15095 -0.10608 0.05505 0.00004 0.20298 0.00008 0.12098 -0.30322 0.08306 -0.00040 -0.00027 -0.04625 -0.08480 0.46279 -0.59956 -0.00004 0.52285 0.48423 -0.26432 0.90467 0.00016 0.00007 0.40945 0.61860 -0.02168 0.02800 -0.06407 -0.00059 0.00053 -0.00039 0.01120 -0.00967 0.04071 -0.00004 0.00569 0.13056 0.24922 0.00021 0.14955 -0.00032 -0.23453 0.02751 -0.12973 0.00007 0.00040 -0.16641 -0.03329 -0.30773 -0.55737 0.00056 -0.64568 -0.80460 0.36958 0.47361 -0.00056 -0.00083 -0.40737 -0.38073 0.01065 -0.03290 0.03662 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.09071 -0.00027 0.00009 0.00023 -0.26773 0.00015 0.21744 -0.00016 0.00033 -0.00008 -0.05235 -0.28939 -0.00063 -0.00003 0.00000 0.00032 -0.80822 0.00035 -0.00057 -0.00062 0.00030 -0.68730 -0.98197 -0.00027 0.00032 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.60049 -0.05152 0.00000 -0.11746 -0.00003 -0.00175 0.00000 0.01418 0.00000 0.00000 -0.00002 0.00000 0.06879 -0.09775 0.00016 0.00011 -0.03212 0.00000 0.09159 0.02282 0.00000 0.01411 0.00000 0.09702 0.00000 -0.00001 -0.00004 0.00000 -0.01338 -1.76094 0.00000 -0.00080 0.00000 0.00000 0.43434 -0.06493 0.00000 -0.15077 -0.00003 -0.00057 0.00000 0.01751 0.00000 0.00000 -0.00002 0.00000 0.09209 -0.13285 0.00023 0.00014 -0.04189 0.00000 0.15299 0.04023 0.00000 0.00852 0.00000 0.15351 0.00000 -0.00002 -0.00007 0.00000 -0.01850 1.92663 0.00000 0.00095 -0.00033 0.00000 0.01674 0.18105 0.00000 0.46967 0.00004 -0.02571 0.00000 -0.04247 0.00000 0.00000 0.00005 0.00000 -0.34973 0.46842 -0.00102 -0.00053 0.16598 0.00000 -1.55616 -0.41444 0.00000 0.09290 0.00000 -1.30472 0.00000 0.00029 0.00050 0.00000 -0.30118 -0.42983 0.00000 0.03710 0.00362 0.00000 -0.00966 0.08633 0.00000 0.26400 0.00025 0.09023 0.00000 -0.08664 0.00000 0.00000 0.00027 0.00000 -0.28126 2.02749 -0.00127 -0.00160 0.58832 0.00000 4.20875 0.77562 0.00000 1.56330 0.00000 2.33780 0.00000 0.00107 0.00128 0.00000 2.97419 0.42407 0.00000 -0.32391 0.00000 -0.00040 0.00000 0.00000 -0.14680 0.00000 0.00000 0.00000 0.41877 0.00000 0.00001 -0.00172 0.00000 0.69509 0.00000 0.00000 0.00000 0.00000 0.00000 -0.95895 0.00000 0.00000 -0.00002 0.00000 0.41733 0.00000 0.17478 0.00000 0.00000 0.48664 0.00000 0.00000 0.03403 0.00000 -0.00041 0.00000 -0.00126 -0.09547 0.00000 0.09683 0.00090 0.45398 0.00000 -0.14387 0.00000 0.00000 0.00028 0.00000 0.61582 0.35656 0.00046 0.00232 -0.83025 0.00000 -0.10652 0.16190 0.00000 -0.49111 0.00000 -0.11407 0.00000 -0.00011 -0.00033 0.00000 -0.39341 0.00661 0.00000 0.03785 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00004 0.51385 -0.00096 0.00000 -0.00016 0.00000 0.00000 -0.28556 0.00000 -0.00079 0.00065 0.96637 -0.25955 -0.00054 0.00000 -0.00045 0.00001 0.00000 -0.00028 0.00000 0.00017 0.00000 0.47004 -0.16195 0.00000 -0.00058 0.00001 0.00000 0.00005 0.00000 -0.00080 0.00000 0.00000 0.00422 0.00000 0.00000 0.00000 -0.00309 0.00000 0.00003 0.10119 0.00000 0.81520 0.00000 0.00000 0.00000 0.00000 0.00000 1.30093 0.00000 0.00000 -0.00001 0.00000 0.03139 0.00000 -0.60957 0.00000 0.00000 0.58253 0.00000 0.00000 0.07088 0.00000 -0.00050 0.00000 -0.00106 0.00936 0.00000 0.05473 0.00010 0.04068 0.00000 0.04754 0.00000 0.00000 0.00010 0.00000 0.81964 0.56229 0.00091 -0.00211 1.58059 0.00000 0.46513 0.61211 0.00000 0.59023 0.00000 0.37478 0.00000 0.00058 0.00166 0.00000 -0.35889 0.06452 0.00000 0.04642 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00007 0.12981 -0.00033 0.00000 0.00022 0.00000 0.00000 0.11085 0.00000 -0.00122 -0.00043 0.45060 2.59482 0.00582 0.00000 -0.00148 0.00003 0.00000 -0.00022 0.00000 0.00044 0.00000 0.18812 2.42590 0.00000 -0.00254 -0.00007 0.00000 0.00026 -0.00017 0.00000 -0.00084 0.01830 0.00000 0.15124 0.17533 0.10941 0.00000 -0.09132 0.00000 0.00000 -0.17518 0.00000 -0.01030 -0.09494 -0.08942 -0.10265 -0.05827 0.00000 -0.29863 -0.07323 0.00000 0.62399 0.00000 0.68841 0.00000 -0.82518 0.67130 0.00000 -0.24372 0.04560 0.00000 0.01632 -0.00064 0.00000 0.00311 -0.00811 0.00000 0.03092 0.06974 0.06641 0.00000 -0.09432 0.00000 0.00000 -0.26125 0.00000 -0.25939 -1.48071 -1.13789 -1.49267 -0.50750 0.00000 -1.13264 -0.37537 0.00000 -1.04086 0.00000 -1.40894 0.00000 0.71599 -2.13695 0.00000 -0.47711 -0.15126 0.00000 0.05807 -0.00017 0.00000 -0.00084 0.01831 0.00000 0.15122 -0.17491 0.11001 0.00000 -0.09105 0.00000 0.00000 0.17543 0.00000 -0.01082 -0.09477 0.08937 0.10271 -0.05771 0.00000 -0.29860 -0.07317 0.00000 0.62354 0.00000 0.68830 0.00000 0.82539 -0.67163 0.00000 -0.24396 0.04562 0.00000 0.01633 -0.00064 0.00000 0.00312 -0.00814 0.00000 0.03097 -0.06950 0.06657 0.00000 -0.09378 0.00000 0.00000 0.26129 0.00000 -0.26220 -1.47968 1.13931 1.49429 -0.50051 0.00000 -1.13464 -0.37494 0.00000 -1.04011 0.00000 -1.40838 0.00000 -0.71733 2.13548 0.00000 -0.48004 -0.15136 0.00000 0.05838 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 1.13103 0.86134 1.02592 0.92232 1.18943 1.28739 1.43069 0.40429 0.45668 0.51035 1.13103 0.86134 1.02592 0.92232 1.18943 1.28739 1.43069 0.40429 0.45668 0.51035 1.17475 0.81425 0.81128 0.49376 0.60786 0.76440 1.04712 0.03924 0.07511 0.15975 0.51515 0.27165 0.51521 0.27158 Mulliken charges: 1 1 2 3 4 5 F F C H H -0.219440 -0.219440 0.012484 0.213194 0.213203 0.00000 -4.58438520e-15 9.89046351e-01 5.89684520e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.5139 0.0015 2.5139 -19.9677 -14.8954 -15.0548 0.0000 0.0000 0.0011 -3.3284 1.7439 1.5844 0.0000 0.0000 0.0011 0.0000 -2.9726 0.0036 0.0000 -0.7809 0.0014 0.0000 0.1332 0.0033 0.0000 -95.0599 -34.0781 -17.0520 0.0000 0.0000 0.0000 -0.0021 0.0000 -0.0051 -20.8342 -18.6061 -7.1498 -0.0014 0.0000 0.0000 0 -238.7523575 9.458E-9 1.244E-4 -2.4745529,1.2965576,1.1779953,0.,0.,0.0008127 CS [SG(C1H2),X(F2)] 0. 0.9890464 0.0005897 @ 0.000164104 0.000112165 0.000076857 -0.000164104 0.000112165 0.000076857 0.000000000 0.000123998 -0.000169259 0.000000000 -0.000238450 -0.000110909 0.000000000 -0.000109877 0.000126455 50.0075064 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000006345 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 CS[SG(CH2),X(F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 50.0075064 0 1 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30941.inp" -scrdir="/scratch/" chk=000006345-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 000006345 1 2 3 4 5 19 19 12 1 1 18.9984033 18.9984033 12.0000000 1.0078250 1.0078250 1 1 0 1 1 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| 0.000238 0.000124 0.001584 0.000526 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.063681e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 73.8505838096 34 80 34 13 13 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 5 5 4 1.56e+00 60 F 0 0 0 0 0 50.0075064 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;; 0.000000 2.313780 0.000000 1.427307 1.427307 0.000000 2.060878 2.060878 1.103571 0.000000 2.060093 2.060093 1.103510 1.861988 0.000000 CH2F2 CS 2 CS 2 CS 2 0 0 0 0 0 50.0075064 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;; 45.7731883 9.6076409 8.4021752 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. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1344 LenC2= 251 LenP2D= 1123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 34 RedAO= T EigKep= 1.96D-02 NBF= 22 12 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 22 12 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= 34 34 34 34 34 MxSgAt= 5 MxSgA2= 5. 1 = 1.15D-01 ExpMax= 9.99D+03 ExpMxC= 1.51D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (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') Closed 1 0 1 -238.726320907224 -238.725714683160 0.000606224065 -238.752245356813 -0.026530673653 -238.752328749238 -0.000083392425 -238.752409911799 -0.000081162561 -238.752410561907 -0.000000650108 -238.752357512882 0.000053049025 -238.752357522224 -0.000000009341 -238.752357521207 0.000000001017 -238.752357523153 -0.000000001946 -238.752357523164 -0.000000000011 -238.752357523164 0.000000000000 -238.752357523 12 2.377476458356e+02 -7.153240117409e+02 1.649734245725e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1061774. IVT= 22620 IEndB= 22620 NGot= 4160749568 MDV= 4160635511 LenX= 4160635511 LenY= 4160633914 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 4160749480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1039174. 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.82D-15 6.67D-09 XBig12= 1.36D+01 2.11D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.82D-15 6.67D-09 XBig12= 4.55D+00 6.95D-01. 15 vectors produced by pass 2 Test12= 1.82D-15 6.67D-09 XBig12= 1.42D-02 6.75D-02. 15 vectors produced by pass 3 Test12= 1.82D-15 6.67D-09 XBig12= 1.36D-05 1.33D-03. 8 vectors produced by pass 4 Test12= 1.82D-15 6.67D-09 XBig12= 1.09D-09 1.25D-05. 2 vectors produced by pass 5 Test12= 1.82D-15 6.67D-09 XBig12= 2.41D-13 1.59D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 70 with 15 vectors. FullF1: Do perturbations 1 to 15. Isotropic polarizability for W= 0.000000 12.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 10.916 0.004 12.095 0.000 0.000 14.623 14.251 0.006 17.238 0.000 0.000 24.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT22.400S 2017-04-14T12:50:54.000+02:00 -24.28161 -24.28161 -10.06364 -1.13246 -1.08444 -0.64885 -0.48863 -0.47573 -0.47032 -0.34911 -0.34634 -0.33629 -0.30221 0.02341 0.03721 0.10117 0.15887 0.23893 0.24815 0.27682 0.53365 0.75268 0.79365 0.83317 0.83874 0.91684 0.98346 0.99243 1.03726 1.66414 1.90355 22.31042 52.85642 52.95305 1-A'. Mulliken charges: 1 1 2 3 4 5 F F C H H -0.219440 -0.219440 0.012484 0.213194 0.213203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 F F C -0.219440 -0.219440 0.438880 0.00000 1-A'. -5.99567953e-05 9.89046871e-01 4.77395901e-15 1.09164071e+01 3.80063466e-03 1.20946886e+01 -6.87406268e-10 9.35737373e-09 1.46233194e+01 -25.7508 -19.0128 -13.7756 0.0015 0.0017 0.0018 449.9062 970.6251 989.4739 1 2 3 4 5 6 7 8 9 A'|A"|A'|A'|A"|A"|A'|A'|A' 449.9062 970.6251 989.4739 1096.5899 1167.2600 1388.2793 1455.4119 3025.8626 3123.1705 12.3285 9.0820 8.2141 1.4695 1.0406 1.1416 1.0849 1.0500 1.1211 1.4703 5.0412 4.7383 1.0411 0.8353 1.2963 1.3540 5.6644 6.4427 6.2512 212.1371 70.4789 9.3449 0.0007 9.7601 0.0132 50.5194 40.8417 9 9 6 1 1 0.00 0.14 0.51 0.00 0.14 -0.51 0.00 -0.37 0.00 0.01 -0.40 0.00 -0.01 -0.40 0.00 0.00 -0.18 0.23 0.00 0.18 0.23 0.00 0.00 -0.67 0.00 0.00 -0.44 0.00 0.00 -0.43 0.00 0.21 -0.21 0.00 0.21 0.21 0.00 -0.60 0.00 -0.08 -0.48 0.00 0.08 -0.47 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 0.22 -0.66 0.00 0.22 0.66 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 0.71 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.10 0.00 0.00 0.70 0.00 0.00 0.70 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.08 0.00 0.40 -0.58 0.00 -0.40 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.61 0.37 0.00 -0.60 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.59 -0.37 0.00 -0.60 0.37 0.00 298.150 1.00000 1 2 3 4 5 9 9 6 1 1 18.99840 18.99840 12.00000 1.00783 1.00783 52.01246 39.42791 187.84437 214.79452 0.0 6.0E-5 1.0 0.0 1.0 -6.0E-5 1.0 0.0 0.0 asymmetric 1 2.19676 0.46109 0.40324 45.77319 9.60764 8.40218 81744.3 647.31 1396.51 1423.63 1577.75 1679.42 1997.42 2094.01 4353.54 4493.54 0.031135 0.034369 0.035313 0.006376 -238.721223 -238.717989 -238.717044 -238.745982 21.567 8.830 60.903 0.000 0.000 0.000 0.889 2.981 37.770 0.889 2.981 21.991 19.789 2.869 1.143 1 0.809 1.361 0.796 0.116758e-02 -2.932713 -6.752822 0.244484e+12 11.388251 26.222417 0.554641e-14 -14.255988 -32.825626 1 0.381191e+00 -0.418857 -0.964454 0.116138e+01 0.064976 0.149612 1 0.112873e+01 0.052592 0.121097 0.100000e+01 0.000000 0.000000 0.147440e+08 7.168616 16.506349 0.142777e+05 4.154659 9.566456 000006345 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 2.5139 0.0000 2.5139 -15.0548 -15.0191 -19.9677 0.0013 0.0000 0.0000 1.6257 1.6614 -3.2871 0.0013 0.0000 0.0000 -0.0023 -1.8685 0.0000 0.0035 0.5036 0.0000 -0.0005 -0.2897 0.0000 0.0000 -17.0519 -33.8398 -95.0599 -0.0021 0.0000 0.0056 0.0000 0.0000 0.0000 -7.1654 -18.6061 -20.8079 0.0000 0.0000 0.0000 (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') 0 1-A' -238.7523575 2.109E-9 1.244E-4 0.0311348 0.0343689 CS [SG(C1H2),X(F2)] 0. 0.9890467 0.0005908 -0.7209446 -0.1611318 0.000034 -0.3007414 -0.4413472 0.0000353 -0.000184 -0.0000979 -0.2973358 -0.7209446 0.1611318 -0.000034 0.3007414 -0.4413472 0.0000353 0.000184 -0.0000979 -0.2973358 1.4184176 0. 0. 0. 0.9337659 0.0000433 0. -0.0000069 0.7503576 0.0117086 0. 0. 0. -0.0255248 -0.0636896 0. -0.1295337 -0.0777396 0.011763 0. 0. 0. -0.0255467 0.0635756 0. 0.1297364 -0.0779464 14.6233194|0.|12.0946831|0.|0.0045759|10.9164126 0.21153658 0.12269537 0.13731811 -0.00000288 -0.00000040 0.04090322 -0.05475817 0.00298735 -0.00000359 0.21153658 -0.00298735 0.02093786 -0.00000212 -0.12269537 0.13731811 0.00000359 -0.00000212 0.00854720 0.00000288 -0.00000040 0.04090322 -0.13266435 -0.07468330 -0.00000218 -0.13266435 0.07468330 0.00000218 0.34842266 -0.09320420 -0.13272032 -0.00002175 0.09320420 -0.13272032 -0.00002175 0. 0.49784031 -0.00000061 -0.00000169 -0.06483760 0.00000061 -0.00000169 -0.06483760 0. 0.00006133 0.64275685 -0.01203076 -0.02546833 -0.02019944 -0.01203076 0.02546833 0.02019944 -0.04158196 0. 0. 0.05793364 -0.01321894 -0.01274205 -0.01738272 0.01321894 -0.01274205 -0.01738272 0. -0.11627741 -0.10483274 0. 0.13094966 0.00102576 0.00223871 0.00769305 -0.00102576 0.00223871 0.00769305 0. -0.11759103 -0.25644997 0. 0.12636448 0.25497790 -0.01208329 -0.02553109 0.02020810 -0.01208329 0.02553109 -0.02020810 -0.04151199 0. 0. 0.00770984 0. 0. 0.05796873 -0.01328488 -0.01279359 0.01740700 0.01328488 -0.01279359 0.01740700 0. -0.11612226 0.10477478 0. 0.01081185 -0.01325088 0. 0.13089759 -0.00102586 -0.00223450 0.00769413 0.00102586 -0.00223450 0.00769413 0. 0.11757319 -0.25663167 0. 0.01323371 -0.01391403 0. -0.12633790 0.25515744 -0.00016419 -0.00011220 -0.00007722 0.00016419 -0.00011220 -0.00007722 0. -0.00012357 0.00017028 0. 0.00023819 0.00011052 0. 0.00010977 -0.00012636 0.000164186 0.000112196 0.000077220 -0.000164186 0.000112196 0.000077220 0.000000000 0.000123570 -0.000170280 0.000000000 -0.000238188 -0.000110524 0.000000000 -0.000109774 0.000126364 50.0075064 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5FFCHH/rB:;s1s2;s3;s3;/rC:;;;;;