Gaussian 09 GINC-KIMIK2032 CBGUSER 000138259 EM64L-G09RevD.01 12-Jul-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 345.9328987999998 0 1 AuxInfo=1/0/N:11,12,13,14,2,3,4,5,6,7,8,9,10,1/E:(2,3,4)(5,6,7,8,9,10,11,12,13)/rA:14IFFFFFFFFFCCCC/rB:;;;;;;;;;s1;s2s3s4s11;s5s6s7s11;s8s9s10s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32044.inp" -scrdir="/scratch/" chk=000138259.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 000138259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 19 19 19 19 19 19 19 19 19 12 12 12 12 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 5 1 1 1 1 1 1 1 1 1 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 12 13 14 2.2194 1.3519 1.3516 1.3537 1.352 1.3517 1.3537 1.3517 1.3518 1.3536 1.532 1.5317 1.532 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 1 1 1 12 12 13 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 13 14 14 3 4 11 4 11 11 6 7 11 7 11 11 9 10 11 10 11 11 108.1468 108.1408 108.1405 110.7591 110.7536 110.7866 107.5674 107.0714 111.9472 107.0749 111.9558 110.9545 107.5649 107.0597 111.9384 107.0734 111.9626 110.9713 107.5665 107.0781 111.9488 107.0733 111.9423 110.9628 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 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 178.3371 -60.7789 58.7842 60.0016 -179.1145 -59.5513 -63.331 57.553 177.1162 -58.3432 62.536 -177.8868 59.996 -179.1248 -59.5476 -176.6905 -55.8113 63.7659 178.3367 -60.7891 58.7686 60.0009 -179.1249 -59.5672 -63.3158 57.5584 177.1161 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 74 100 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= 3486 NPrTT= 18615 LenC2= 3242 LenP2D= 11486. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 3.51D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00542 0.00630 0.04748 0.06965 0.07378 0.08014 0.08426 0.08508 0.08958 0.09573 0.10210 0.13389 0.17869 0.18924 0.20900 0.22501 0.24148 0.24516 0.25043 0.25721 0.26313 0.27428 0.28277 0.33161 0.35543 0.38270 0.43965 0.47919 0.52960 0.54254 0.54369 0.54653 0.54889 0.55086 0.56698 RFO step: Lambda=-3.18704728D-07. 1 2 0.00079345 0.00000034 0.00000031 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4.18847 2.65808 2.64310 2.65297 2.64360 2.65233 2.65870 2.65867 2.64363 2.65280 2.97032 2.97129 2.97085 1.89420 1.89507 1.89344 1.92700 1.92742 1.92580 1.86660 1.87591 1.94603 1.87258 1.96471 1.93363 1.87274 1.86729 1.96422 1.87597 1.93376 1.94555 1.86686 1.87590 1.94666 1.87342 1.96304 1.93366 -2.91305 -0.81517 1.28163 1.29496 -2.89034 -0.79354 -0.83962 1.25826 -2.92812 -0.81333 1.28343 -2.91141 1.26131 -2.92512 -0.83677 -2.88634 -0.78958 1.29877 -2.91338 -0.81588 1.28087 1.29590 -2.88978 -0.79302 -0.83938 1.25812 -2.92831 -0.00003 0.00002 0.00000 -0.00009 -0.00012 0.00011 -0.00013 -0.00018 0.00002 -0.00001 0.00000 0.00005 0.00011 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00007 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00003 -0.00006 -0.00006 -0.00001 -0.00010 0.00015 0.00007 -0.00005 -0.00005 0.00004 -0.00008 0.00009 0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 -0.00009 0.00001 0.00000 -0.00005 -0.00005 0.00003 0.00011 0.00000 -0.00009 -0.00004 0.00001 0.00010 0.00004 -0.00003 0.00005 0.00001 0.00005 -0.00003 -0.00003 -0.00005 0.00004 -0.00012 0.00007 -0.00002 -0.00006 0.00008 0.00004 -0.00001 -0.00004 -0.00003 0.00004 0.00000 -0.00014 -0.00005 -0.00015 -0.00009 -0.00001 -0.00010 -0.00016 -0.00007 -0.00016 0.00009 0.00015 0.00013 0.00002 0.00008 0.00006 0.00013 0.00018 0.00017 -0.00012 -0.00007 -0.00008 -0.00004 0.00001 0.00000 -0.00018 -0.00013 -0.00014 -0.00029 0.00001 -0.00001 -0.00023 -0.00026 0.00028 -0.00036 -0.00039 0.00003 -0.00004 -0.00001 -0.00010 0.00014 -0.00010 0.00016 0.00003 -0.00026 -0.00017 0.00034 0.00009 0.00003 0.00012 -0.00010 -0.00012 -0.00002 -0.00018 -0.00007 -0.00009 -0.00025 0.00058 -0.00001 -0.00008 0.00000 -0.00006 -0.00023 0.00021 0.00014 0.00116 0.00128 0.00106 0.00117 0.00129 0.00107 0.00103 0.00115 0.00093 0.00078 0.00089 0.00095 0.00061 0.00072 0.00078 0.00045 0.00056 0.00062 -0.00083 -0.00083 -0.00088 -0.00063 -0.00063 -0.00068 -0.00041 -0.00042 -0.00047 -0.00035 -0.00002 -0.00005 -0.00024 -0.00026 0.00019 -0.00035 -0.00039 -0.00002 -0.00009 0.00002 0.00001 0.00013 -0.00018 0.00012 0.00003 -0.00016 -0.00012 0.00031 0.00014 0.00003 0.00017 -0.00013 -0.00015 -0.00007 -0.00014 -0.00019 -0.00002 -0.00028 0.00051 0.00007 -0.00004 -0.00001 -0.00010 -0.00026 0.00025 0.00014 0.00102 0.00123 0.00091 0.00108 0.00128 0.00097 0.00088 0.00108 0.00077 0.00087 0.00104 0.00108 0.00063 0.00080 0.00084 0.00058 0.00074 0.00079 -0.00095 -0.00090 -0.00096 -0.00067 -0.00062 -0.00069 -0.00059 -0.00055 -0.00061 4.18812 2.65806 2.64305 2.65273 2.64334 2.65252 2.65835 2.65828 2.64361 2.65272 2.97033 2.97130 2.97098 1.89402 1.89519 1.89348 1.92684 1.92730 1.92610 1.86675 1.87594 1.94620 1.87245 1.96456 1.93356 1.87260 1.86710 1.96420 1.87570 1.93427 1.94562 1.86682 1.87589 1.94656 1.87316 1.96329 1.93380 -2.91203 -0.81395 1.28254 1.29604 -2.88906 -0.79257 -0.83874 1.25934 -2.92736 -0.81246 1.28447 -2.91033 1.26194 -2.92432 -0.83593 -2.88576 -0.78884 1.29955 -2.91433 -0.81678 1.27991 1.29523 -2.89040 -0.79371 -0.83998 1.25757 -2.92892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000055 0.002482 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.197468e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 12 13 14 2.2164 1.4066 1.3987 1.4039 1.3989 1.4036 1.4069 1.4069 1.3989 1.4038 1.5718 1.5723 1.5721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 1 1 1 12 12 13 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 13 14 14 3 4 11 4 11 11 6 7 11 7 11 11 9 10 11 10 11 11 108.5298 108.5796 108.4863 110.4089 110.433 110.34 106.9484 107.4818 111.4992 107.2909 112.5697 110.7889 107.2998 106.9879 112.5413 107.4853 110.7963 111.4716 106.9634 107.4811 111.5356 107.3389 112.4739 110.7905 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 -166.9056 -46.7061 73.4319 74.1959 -165.6046 -45.4666 -48.1066 72.093 -167.7691 -46.6005 73.5349 -166.8115 72.2677 -167.5969 -47.9433 -165.3751 -45.2398 74.4139 -166.9246 -46.7468 73.3886 74.2499 -165.5723 -45.4369 -48.0931 72.0848 -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|-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 0 345.9328987999998 AuxInfo=1/0/N:11,12,13,14,2,3,4,5,6,7,8,9,10,1/E:(2,3,4)(5,6,7,8,9,10,11,12,13)/rA:14IFFFFFFFFFCCCC/rB:;;;;;;;;;s1;s2s3s4s11;s5s6s7s11;s8s9s10s11;/rC:;;;;;;;;;;;;;; 0.000000 4.330340 0.000000 3.298983 2.181199 0.000000 3.257630 2.175896 2.175744 0.000000 3.268907 3.418783 4.157590 2.615003 0.000000 3.320309 4.158016 4.777528 4.146347 2.181270 0.000000 4.324735 2.615548 4.146528 3.385251 2.175811 2.175779 0.000000 4.330116 2.677699 3.381323 4.176290 4.204282 3.406397 2.699211 0.000000 3.298763 4.190602 4.142098 4.765296 4.127927 2.571597 3.430543 2.181152 0.000000 3.257414 3.452833 2.590267 4.121579 4.764027 4.117373 4.184334 2.175812 2.175768 0.000000 2.219420 2.392209 2.392128 2.379629 2.391921 2.392035 2.379654 2.392110 2.392041 2.379705 0.000000 3.064419 1.351898 1.351646 1.353677 2.912634 3.724555 2.892018 2.912881 3.724573 2.892148 1.531964 0.000000 3.064113 2.912887 3.724385 2.891827 1.351978 1.351698 1.353694 2.944580 2.890715 3.717073 1.531695 2.521189 0.000000 3.064309 2.944305 2.890348 3.716964 3.724149 2.875089 2.932825 1.351737 1.351766 1.353615 1.531973 2.521333 2.521612 0.000000 0.5870041 0.4272824 0.4268446 -24.34761 -24.34756 -24.34610 -24.34603 -10.20886 -10.20882 -10.20879 -10.06516 -1.28298 -1.27330 -1.27311 -1.18547 -1.18195 -1.18106 -1.17827 -1.17702 -1.17455 -0.86053 -0.69906 -0.69898 -0.69512 -0.63967 -0.60598 -0.60543 -0.58691 -0.57594 -0.57538 -0.56603 -0.56163 -0.56142 -0.46808 -0.45333 -0.44924 -0.44856 -0.43988 -0.43965 -0.43410 -0.42727 -0.41379 -0.41303 -0.40155 -0.39964 -0.39081 -0.39057 -0.38978 -0.38893 -0.38566 -0.38504 -0.37950 -0.28317 -0.28255 -0.16194 -0.01166 -0.00980 0.02462 0.02605 0.02706 0.04085 0.04177 0.05577 0.06638 0.08392 0.08415 0.08465 0.15839 0.15972 0.16719 0.22582 0.22613 0.22696 0.26603 0.28801 0.28881 0.31775 0.31913 0.36150 0.39280 0.40881 0.41056 0.43021 0.59945 0.62973 0.63193 0.65541 0.67501 0.67749 0.70327 0.74338 0.74925 0.76668 0.77760 0.78121 0.83150 0.83293 0.88897 0.89153 0.89528 0.93388 0.93412 0.94694 0.99971 1.02413 1.02539 1.07200 1.07588 1.10963 1.11043 1.12840 1.13958 1.16567 1.17038 1.22487 1.23122 1.76332 1.76649 1.86136 1.90982 1.91441 1.93251 2.07992 2.12395 2.12499 13.00022 22.14995 22.30273 22.30340 22.48482 52.86302 52.86435 52.92695 52.93827 52.94044 52.95655 53.01000 53.01084 53.01970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.04150 0.94837 1.10226 1.10128 0.59022 0.80696 0.80659 0.19952 0.01944 0.01939 0.01482 1.13099 0.86122 1.03300 0.89836 1.41255 1.41794 1.10169 0.48497 0.48418 0.27894 1.13099 0.86122 1.03256 0.89952 1.36988 1.17627 1.38758 0.45046 0.32852 0.46587 1.13099 0.86122 1.03228 0.89977 1.13443 1.41932 1.38016 0.30315 0.48275 0.46137 1.13099 0.86122 1.03250 0.89968 1.13659 1.41585 1.38120 0.30428 0.47970 0.46103 1.13099 0.86122 1.03254 0.89969 1.34643 1.19569 1.39165 0.43593 0.34086 0.46821 1.13099 0.86122 1.03274 0.89840 1.41213 1.41882 1.10146 0.48649 0.48513 0.27947 1.13099 0.86122 1.03304 0.89775 1.41822 1.41187 1.10221 0.48340 0.48669 0.27891 1.13099 0.86122 1.03249 0.89984 1.32054 1.22688 1.38633 0.41939 0.36023 0.46538 1.13099 0.86122 1.03226 0.90000 1.34355 1.20911 1.38122 0.43405 0.35073 0.46228 1.17436 0.81394 0.71554 0.79109 0.88338 0.88289 0.81675 0.20313 0.20478 0.29486 1.17462 0.81395 0.81879 0.16508 0.78203 0.84512 0.74779 0.07160 0.07743 0.04659 1.17463 0.81394 0.81879 0.16578 0.77130 0.85595 0.74754 0.06925 0.07809 0.04830 1.17462 0.81395 0.81882 0.16667 0.88871 0.73877 0.74742 0.08223 0.06620 0.04678 0.0241 -0.0169 -2.0834 2.0836 -94.2334 -94.1115 -83.3145 -0.0157 0.0114 0.0222 -3.6803 -3.5584 7.2386 -0.0157 0.0114 0.0222 1.2440 -0.4558 70.7260 -1.8998 0.0250 41.7767 0.1597 -0.0298 41.5988 0.0116 -836.8095 -834.7593 -908.6758 -0.0444 0.3321 0.0664 0.9117 0.5107 0.2530 -278.8341 -321.7487 -320.8588 0.2752 0.7325 -0.1563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.9328987999998 AuxInfo=1/0/N:11,12,13,14,2,3,4,5,6,7,8,9,10,1/E:(2,3,4)(5,6,7,8,9,10,11,12,13)/rA:14IFFFFFFFFFCCCC/rB:;;;;;;;;;s1;s2s3s4s11;s5s6s7s11;s8s9s10s11;/rC:;;;;;;;;;;;;;; 0.000000 4.390959 0.000000 3.205484 2.254286 0.000000 3.501969 2.266239 2.257084 0.000000 3.205677 3.912575 4.274741 2.728981 0.000000 3.504839 4.281671 4.914532 4.213865 2.257151 0.000000 4.391841 2.772571 4.251233 3.056801 2.255336 2.266282 0.000000 4.391150 2.776161 3.911947 4.285066 4.252910 3.054669 2.776105 0.000000 3.203117 4.253069 4.273332 4.913561 4.268987 2.722176 3.911155 2.254976 0.000000 3.500605 3.059816 2.727212 4.214082 4.914465 4.211112 4.283957 2.266408 2.257932 0.000000 2.216440 2.463677 2.472747 2.451112 2.472994 2.451386 2.463976 2.464693 2.471837 2.451302 0.000000 3.097994 1.406597 1.398669 1.403891 3.120652 3.811240 2.871584 3.129062 3.818492 2.835296 1.571824 0.000000 3.099300 3.127369 3.819181 2.835027 1.398932 1.403551 1.406925 2.872716 3.116515 3.811331 1.572342 2.581970 0.000000 3.097391 2.873603 3.119383 3.811967 3.818048 2.831960 3.128386 1.406907 1.398946 1.403803 1.572105 2.582152 2.581119 0.000000 0.5551973 0.4109324 0.4107896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 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 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 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 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 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 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= 3486 NPrTT= 18615 LenC2= 3208 LenP2D= 11298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 3.58D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -1061.16139171286 -1061.24824483330 -0.086853120440 -1061.40670782304 -0.158462989747 -1061.41409588548 -0.007388062439 -1061.42063916780 -0.006543282317 -1061.42089112947 -0.000251961669 -1061.42089917000 -0.000008040529 -1061.42089983173 -0.000000661736 -1061.42089985818 -0.000000026444 -1061.42089985877 -0.000000000591 -1061.42089985896 -0.000000000189 -1061.42089985897 -0.000000000015 -1061.42089986 12 1.050598423407e+03 -4.792648255357e+03 1.541853028264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626552. IVT= 79913 IEndB= 79913 NGot= 939524096 MDV= 889329118 LenX= 889329118 LenY= 889308796 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.48829513e-03 -6.63170890e-03 -8.19672080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 9 9 9 9 9 9 9 9 9 6 6 6 6 0.000188335 -0.000358139 -0.001509592 -0.001281352 0.002349354 0.047138439 0.019751479 0.037614683 -0.013749124 -0.042497571 -0.000544421 -0.016110284 -0.041086148 -0.003216113 -0.016996676 0.021875936 -0.036015865 -0.015016237 -0.002104945 -0.001998248 0.048244098 0.001499095 0.000034129 0.047639098 0.023007250 -0.035348900 -0.013951791 0.021183360 0.036763224 -0.015607353 0.001258547 -0.001082671 -0.016563456 0.007244765 -0.015064270 -0.011714047 0.007588737 0.015960229 -0.009056495 -0.016627487 0.000907009 -0.012746579 0.048244098 0.022056701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.44374785039 -1061.44378600423 -0.000038153848 -1061.44378015213 0.000005852105 -1061.44378849203 -0.000008339900 -1061.44378860990 -0.000000117871 -1061.44378862106 -0.000000011162 -1061.44378862156 -0.000000000496 -1061.44378862158 -0.000000000025 -1061.44378862157 0.000000000018 -1061.44378862 9 1.049250274273e+03 -4.727586709865e+03 1.510445862246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=51626552. IVT= 79913 IEndB= 79913 NGot= 939524096 MDV= 889329118 LenX= 889329118 LenY= 889308796 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.350762 -24.350755 -24.350661 -24.350013 -24.349986 -24.349954 -24.349324 -24.349284 -24.349282 -10.213863 -10.213847 -10.213817 -10.082387 -1.248456 -1.240115 -1.240027 -1.165229 -1.165059 -1.164992 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-0.23484 0.32627 -0.05013 -0.07229 0.03322 0.01357 0.07421 -0.08137 0.08645 -0.09624 0.08040 0.07436 -0.01460 0.01673 -0.01895 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.04183 0.94986 1.10222 1.10219 0.58775 0.80720 0.80725 0.20018 0.01834 0.01829 0.01333 1.13106 0.86118 1.03540 0.90969 1.40583 1.40598 1.09128 0.48950 0.48456 0.31045 1.13105 0.86118 1.03475 0.91116 1.38893 1.17564 1.34200 0.47471 0.35140 0.44915 1.13105 0.86119 1.03474 0.91045 1.08531 1.41561 1.40504 0.30635 0.48838 0.48653 1.13105 0.86118 1.03476 0.91122 1.16335 1.40358 1.33952 0.34717 0.48047 0.44786 1.13105 0.86119 1.03475 0.91042 1.30922 1.19048 1.40637 0.43101 0.36275 0.48718 1.13106 0.86118 1.03541 0.90975 1.39458 1.41550 1.09287 0.48100 0.49216 0.31154 1.13106 0.86118 1.03542 0.90971 1.41630 1.39576 1.09085 0.49025 0.48412 0.31036 1.13105 0.86118 1.03475 0.91124 1.29618 1.26691 1.34339 0.41837 0.40713 0.44992 1.13105 0.86119 1.03476 0.91044 1.35540 1.14473 1.40580 0.45377 0.34055 0.48679 1.17449 0.81397 0.71461 0.81640 0.85679 0.85678 0.81491 0.18573 0.18640 0.27763 1.17485 0.81392 0.81641 0.23475 0.74895 0.81821 0.72083 0.06761 0.07341 0.04605 1.17485 0.81392 0.81636 0.23494 0.74442 0.82212 0.72117 0.06436 0.07698 0.04586 1.17485 0.81392 0.81632 0.23511 0.85638 0.70955 0.72174 0.08000 0.06147 0.04581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I F F F F F F F F F C C C C 0.351572 -0.124937 -0.119973 -0.124643 -0.120159 -0.124416 -0.125038 -0.125006 -0.120118 -0.124471 -0.697716 0.485012 0.485037 0.484856 0.00000 7.69914820e-03 -2.04734651e-03 -9.72025646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0196 -0.0052 -2.4706 2.4707 -94.8739 -94.8693 -83.2203 0.0038 -0.0864 0.0239 -3.8861 -3.8814 7.7676 0.0038 -0.0864 0.0239 0.4140 -0.5919 70.1232 -1.6153 0.8952 41.3248 0.1009 -0.0265 41.3088 0.0142 -881.7609 -881.9464 -929.8139 0.2002 1.6089 0.1723 1.1398 -0.4073 0.3053 -293.9779 -334.0174 -334.0609 -1.1926 -0.2314 0.0392 0 -1061.4437886 4.489E-9 6.945E-5 -2.889225,-2.8857608,5.7749859,0.0028611,-0.064208,0.0177615 C01 [X(C4F9I1)] 0.0076991 -0.0020473 -0.9720256 @ -0.000013769 0.000069378 0.000030270 -0.000010746 -0.000016268 0.000038671 -0.000020487 -0.000010529 -0.000004799 0.000087810 0.000003448 0.000019993 0.000090746 0.000023860 0.000064099 0.000001410 -0.000136349 -0.000002773 -0.000003390 -0.000076880 -0.000149099 0.000022316 0.000031987 -0.000174308 0.000061827 0.000029721 -0.000010690 0.000036966 -0.000029001 0.000019485 -0.000057999 -0.000022296 -0.000071348 -0.000056773 0.000005920 0.000053468 -0.000132459 0.000149500 0.000009519 -0.000005452 -0.000022490 0.000177513 345.9328987999998 AuxInfo=1/0/N:11,12,13,14,2,3,4,5,6,7,8,9,10,1/E:(2,3,4)(5,6,7,8,9,10,11,12,13)/rA:14IFFFFFFFFFCCCC/rB:;;;;;;;;;s1;s2s3s4s11;s5s6s7s11;s8s9s10s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138259 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4F9I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.9328987999998 0 1 AuxInfo=1/0/N:11,12,13,14,2,3,4,5,6,7,8,9,10,1/E:(2,3,4)(5,6,7,8,9,10,11,12,13)/rA:14IFFFFFFFFFCCCC/rB:;;;;;;;;;s1;s2s3s4s11;s5s6s7s11;s8s9s10s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28165.inp" -scrdir="/scratch/" chk=000138259-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 000138259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 19 19 19 19 19 19 19 19 19 12 12 12 12 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 5 1 1 1 1 1 1 1 1 1 0 0 0 0 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| 0.000217 0.000096 0.018423 0.006631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.663621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.4467700759 141 331 141 56 56 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 0 345.9328987999998 AuxInfo=1/0/N:11,12,13,14,2,3,4,5,6,7,8,9,10,1/E:(2,3,4)(5,6,7,8,9,10,11,12,13)/rA:14IFFFFFFFFFCCCC/rB:;;;;;;;;;s1;s2s3s4s11;s5s6s7s11;s8s9s10s11;/rC:;;;;;;;;;;;;;; 0.000000 4.390959 0.000000 3.205485 2.254286 0.000000 3.501969 2.266240 2.257085 0.000000 3.205676 3.912575 4.274741 2.728980 0.000000 3.504840 4.281671 4.914533 4.213865 2.257152 0.000000 4.391841 2.772571 4.251233 3.056800 2.255337 2.266282 0.000000 4.391150 2.776161 3.911947 4.285065 4.252910 3.054669 2.776105 0.000000 3.203116 4.253068 4.273331 4.913560 4.268986 2.722176 3.911155 2.254975 0.000000 3.500605 3.059816 2.727212 4.214082 4.914464 4.211112 4.283957 2.266408 2.257931 0.000000 2.216441 2.463678 2.472748 2.451112 2.472994 2.451386 2.463976 2.464693 2.471837 2.451303 0.000000 3.097995 1.406597 1.398669 1.403891 3.120652 3.811240 2.871584 3.129063 3.818492 2.835296 1.571825 0.000000 3.099300 3.127370 3.819181 2.835027 1.398932 1.403551 1.406926 2.872716 3.116515 3.811331 1.572342 2.581970 0.000000 3.097391 2.873603 3.119383 3.811967 3.818048 2.831961 3.128387 1.406906 1.398946 1.403802 1.572105 2.582152 2.581120 0.000000 C4F9I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.9328987999998 AuxInfo=1/0/N:11,12,13,14,2,3,4,5,6,7,8,9,10,1/E:(2,3,4)(5,6,7,8,9,10,11,12,13)/rA:14IFFFFFFFFFCCCC/rB:;;;;;;;;;s1;s2s3s4s11;s5s6s7s11;s8s9s10s11;/rC:;;;;;;;;;;;;;; 0.5551973 0.4109323 0.4107896 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= 3486 NPrTT= 18615 LenC2= 3208 LenP2D= 11298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 141 RedAO= T EigKep= 3.58D-03 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -1061.13909680135 -1061.23024679586 -0.091149994507 -1061.42500977499 -0.194762979134 -1061.43501488948 -0.010005114487 -1061.44343769510 -0.008422805625 -1061.44374644561 -0.000308750507 -1061.44376473382 -0.000018288210 -1061.44376590830 -0.000001174478 -1061.44376598983 -0.000000081528 -1061.44376599319 -0.000000003364 -1061.44376599444 -0.000000001249 -1061.44376599448 -0.000000000042 -1061.44376599 12 1.049250358345e+03 -4.727586824772e+03 1.510445930357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=51626776. IVT= 80137 IEndB= 80137 NGot= 402653184 MDV= 352457982 LenX= 352457982 LenY= 352437660 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652899 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=51551314. 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= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.06D-14 2.22D-09 XBig12= 1.49D+02 6.99D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.06D-14 2.22D-09 XBig12= 4.50D+01 1.37D+00. 42 vectors produced by pass 2 Test12= 1.06D-14 2.22D-09 XBig12= 5.84D-01 2.10D-01. 42 vectors produced by pass 3 Test12= 1.06D-14 2.22D-09 XBig12= 1.43D-03 7.45D-03. 42 vectors produced by pass 4 Test12= 1.06D-14 2.22D-09 XBig12= 5.09D-07 1.10D-04. 11 vectors produced by pass 5 Test12= 1.06D-14 2.22D-09 XBig12= 1.72D-10 1.93D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 2.22D-09 XBig12= 1.92D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.429 0.012 54.541 -0.036 0.001 54.529 182.532 0.039 86.435 -0.105 -0.012 86.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.700S 2017-07-12T16:58:27.000+02:00 -24.35077 -24.35075 -24.35065 -24.35000 -24.34999 -24.34996 -24.34932 -24.34929 -24.34928 -10.21386 -10.21385 -10.21382 -10.08238 -1.24846 -1.24011 -1.24003 -1.16523 -1.16506 -1.16499 -1.16009 -1.16000 -1.15996 -0.84981 -0.69741 -0.69718 -0.69709 -0.62929 -0.59077 -0.59072 -0.57360 -0.56265 -0.56262 -0.55603 -0.54669 -0.54659 -0.45961 -0.44433 -0.43894 -0.43893 -0.43291 -0.43286 -0.42716 -0.42181 -0.41007 -0.40996 -0.39816 -0.39811 -0.39161 -0.39039 -0.38800 -0.38792 -0.38622 -0.38618 -0.38418 -0.28670 -0.28668 -0.16720 -0.04582 -0.04570 -0.01216 -0.00749 -0.00741 0.01390 0.01406 0.02227 0.03479 0.03787 0.04485 0.04492 0.12540 0.12563 0.12825 0.22206 0.22219 0.22678 0.26295 0.28381 0.28408 0.30906 0.30918 0.35714 0.38836 0.40000 0.40011 0.42201 0.61688 0.63371 0.63391 0.66781 0.68182 0.68187 0.71555 0.74402 0.74448 0.76555 0.77526 0.77545 0.83098 0.83122 0.88166 0.88244 0.88424 0.92812 0.93494 0.93538 0.99566 1.01609 1.01646 1.05122 1.05151 1.05707 1.09153 1.09192 1.12250 1.12496 1.17255 1.21249 1.21293 1.75245 1.75258 1.82650 1.88817 1.89420 1.89446 2.08762 2.08803 2.15778 12.87183 22.13098 22.29131 22.29148 22.46013 52.85719 52.85734 52.90141 52.92046 52.92057 52.92933 52.98613 52.98630 53.03526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I F F F F F F F F F C C C C 0.351601 -0.124900 -0.119959 -0.124611 -0.120154 -0.124405 -0.125068 -0.125013 -0.120126 -0.124517 -0.697697 0.484729 0.485148 0.484975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I F F F F F F F F F C C C C 0.351601 -0.124900 -0.119959 -0.124611 -0.120154 -0.124405 -0.125068 -0.125013 -0.120126 -0.124517 -0.697697 0.484729 0.485148 0.484975 0.00000 -9.72107568e-01 -8.90905996e-04 5.01513942e-04 9.24287639e+01 1.18366097e-02 5.45412952e+01 -3.64255102e-02 7.45543350e-04 5.45286636e+01 -8.3629 -0.0008 -0.0007 -0.0003 7.4826 9.1731 50.3453 70.2797 71.5021 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 50.2888 70.2568 71.4932 120.7232 121.2333 157.5366 175.0599 175.9212 239.8394 265.4741 274.7942 275.2611 300.4732 300.7515 301.4674 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