Gaussian 16 GINC-CIBELES2-094 LAMSABHI Optimization 8h2O-BF3/ CONF16 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5611,-1.374,.3273;.092,-.9418,-.9263;-.0017,-2.6138,.6211;1.9471,-1.4635,.3093;.1669,-.4081,1.3926;.6407,.5229,1.3328;-.8764,-.2328,1.4636;3.6316,.3766,-.0877;-2.5287,.6985,-1.4248;-2.2704,.0175,1.5091;-2.6827,-.8603,1.3398;1.2601,1.8361,1.2203;.7115,2.2811,.54;-2.4452,.5471,.6903;2.1174,1.6767,.7606;3.4731,1.3007,-.3066;2.9386,1.2604,-1.1197;-2.6166,1.402,-.7739;-1.7876,1.9162,-.8624;-.217,2.7381,-.9406;-.1954,3.6684,-1.1885;.3641,2.279,-1.5812;1.5409,1.1662,-2.3707;1.1256,.3316,-2.1166;1.6452,1.1194,-3.3269;-3.1937,-2.4958,.9391;-3.374,-2.9273,1.7805;-2.3346,-2.8451,.6784; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084074/Gau-18503.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084074/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF16 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF16 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 17 18 19 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 23 19 20 21 22 23 24 25 27 28 1.4065 1.3929 1.3891 1.491 1.0463 1.0603 1.4563 1.417 0.9628 0.9625 0.9844 0.9907 1.7596 0.9807 0.9858 1.8064 1.7041 1.7659 0.9739 1.8782 0.9796 1.7744 0.963 0.9792 1.8018 0.9662 0.9631 0.9627 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 15 9 9 14 13 13 13 19 19 21 20 17 17 17 22 22 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 17 14 19 19 19 21 22 21 22 22 23 22 24 25 24 25 25 27 28 28 109.0699 109.9377 110.4622 110.396 108.609 108.3515 114.5731 114.5305 107.5896 104.4166 103.9727 105.1112 102.99 105.0785 103.6764 101.1477 103.9056 95.2809 101.8429 104.1997 104.8271 107.5567 116.3522 96.4653 118.5962 109.6943 105.7338 164.5361 99.3953 100.8372 125.6744 97.9082 122.3978 105.4086 105.7805 98.0275 103.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 12 16 18 5 5 10 12 10 12 16 18 6 7 11 13 14 15 17 19 6 7 11 13 14 15 17 19 12 10 26 20 18 16 23 20 12 10 26 20 18 16 23 20 9 19 1 2 1 1 1 1 9 19 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.9628 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 178.0513 171.7065 167.1203 174.9062 173.7159 168.9158 175.2285 179.6241 179.1633 180.5444 185.143 180.1734 171.7864 169.9951 181.3416 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 13 13 6 6 6 15 15 15 8 8 8 15 15 15 9 9 9 14 14 14 13 19 21 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 22 22 22 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 19 21 22 19 21 22 22 24 25 22 24 25 13 21 22 13 21 22 23 23 23 17 24 25 -68.038 56.9876 172.3844 -62.5899 52.4421 177.4677 38.6397 -71.0391 166.4513 56.7725 80.8518 -27.2415 -46.9745 -155.0677 73.3775 -34.2807 -34.9501 -142.6083 95.1985 -11.0744 -157.4803 96.2468 -27.1021 77.435 -132.5392 -28.0022 28.623 167.4768 -82.7523 135.1937 -85.9524 23.8185 126.6727 27.8305 -90.7454 26.2002 -72.642 168.7822 -106.0188 119.3749 -3.0635 -0.5296 -135.1359 102.4257 24.3555 -86.9294 144.0942 -48.3094 54.129 168.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 943.4410944139 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 NBasis= 360 RedAO= T EigKep= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 81 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00088 0.00159 0.00191 0.00300 0.00437 0.00456 0.00518 0.00765 0.00830 0.00901 0.01040 0.01316 0.01422 0.01700 0.01721 0.01948 0.01993 0.02472 0.02632 0.02745 0.03106 0.03323 0.03548 0.03789 0.04052 0.04637 0.05112 0.05297 0.05584 0.05643 0.05972 0.06425 0.06549 0.06642 0.06883 0.07182 0.07511 0.07882 0.08074 0.08296 0.08461 0.09022 0.09348 0.09684 0.10037 0.11603 0.12162 0.12633 0.13248 0.13496 0.14162 0.14749 0.20774 0.21342 0.25224 0.28937 0.30219 0.33267 0.35741 0.39733 0.44564 0.45561 0.45852 0.47887 0.48874 0.50263 0.50542 0.50943 0.51203 0.53334 0.54138 0.54829 0.54988 0.55094 0.55555 0.58890 0.68097 -8.53032462e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.67773 2.65846 2.64981 2.80759 1.95202 1.97659 2.86264 2.77905 1.83105 1.82397 1.85722 1.86668 3.40729 1.85559 1.85772 3.43168 3.30030 3.46532 1.84621 3.56153 1.85730 3.36123 1.82455 1.85825 3.37115 1.83835 1.82471 1.82482 1.83413 1.89815 1.91667 1.93232 1.93172 1.88899 1.89599 2.01361 1.99332 1.89396 1.78776 1.86335 1.85621 1.81410 1.78143 1.81505 1.62573 1.80576 1.62370 1.91815 1.83560 1.86804 1.87989 2.06404 1.65261 2.04850 1.92098 1.85299 2.88055 1.76397 1.66791 2.18202 1.79863 2.11737 1.84891 1.96619 1.67477 1.83468 3.12954 3.15060 2.90940 2.91331 3.11364 2.91071 2.85877 3.07728 3.13791 3.11420 3.07974 3.22325 3.23347 3.02683 2.99839 3.21262 -1.21616 0.99635 2.98816 -1.08251 0.88981 3.10232 0.42202 -1.52151 2.69421 0.75068 1.55936 -0.32403 -0.69853 -2.58192 1.76298 -0.22034 -0.14034 -2.12365 2.02068 0.14996 -2.35452 2.05795 -0.34344 1.46232 -2.17737 -0.37161 0.59919 3.03334 -1.34117 2.40814 -1.44090 0.46777 2.00817 0.20468 -1.75127 0.39409 -1.40940 2.91783 -2.35979 1.55521 -0.59112 -0.32583 -2.69401 1.44285 0.51138 -1.42220 2.62717 -0.96890 0.74921 2.81038 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00006 -0.00003 0.00010 -0.00008 0.00002 0.00002 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00024 -0.00001 -0.00001 0.00009 -0.00028 0.00009 -0.00000 0.00027 -0.00001 0.00006 -0.00000 0.00001 -0.00010 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00007 0.00004 0.00001 0.00015 -0.00003 -0.00007 -0.00006 -0.00005 -0.00003 -0.00020 0.00003 0.00002 -0.00028 -0.00003 0.00000 0.00000 0.00011 0.00002 -0.00005 0.00002 -0.00005 0.00015 -0.00013 -0.00000 -0.00012 0.00013 0.00043 -0.00017 -0.00002 -0.00022 0.00003 -0.00009 0.00021 0.00009 0.00004 -0.00010 0.00017 0.00025 -0.00002 -0.00034 -0.00033 -0.00010 -0.00017 -0.00001 -0.00011 0.00003 -0.00044 -0.00000 -0.00000 0.00014 -0.00001 0.00000 -0.00008 -0.00007 -0.00003 -0.00002 -0.00020 -0.00011 -0.00012 -0.00003 -0.00030 -0.00030 -0.00036 -0.00036 -0.00007 -0.00018 0.00009 -0.00002 0.00059 0.00039 0.00056 0.00035 0.00009 0.00006 0.00034 0.00031 0.00016 0.00032 0.00030 0.00018 0.00035 0.00033 -0.00026 -0.00029 -0.00059 -0.00001 -0.00004 -0.00033 0.00023 0.00013 0.00008 0.00027 0.00017 0.00012 -0.00052 -0.00041 -0.00052 0.00024 0.00072 0.00061 0.00005 0.00004 -0.00001 0.00005 0.00000 -0.00000 -0.00016 0.00006 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00033 0.00017 -0.00006 -0.00002 0.00010 0.00001 -0.00013 -0.00000 0.00001 0.00005 0.00000 0.00001 -0.00005 0.00003 -0.00003 -0.00000 0.00003 0.00003 -0.00002 -0.00000 -0.00005 -0.00002 0.00003 0.00005 0.00003 0.00006 -0.00001 -0.00013 -0.00000 -0.00000 -0.00001 0.00009 -0.00014 -0.00011 0.00008 -0.00009 0.00002 0.00001 0.00005 0.00001 -0.00001 0.00015 -0.00000 0.00001 -0.00000 0.00007 -0.00006 0.00001 0.00033 -0.00016 0.00004 0.00004 -0.00007 -0.00026 0.00008 0.00009 0.00036 -0.00008 0.00002 0.00007 0.00002 0.00010 0.00011 0.00047 0.00014 -0.00019 -0.00005 0.00016 0.00015 0.00020 0.00018 0.00018 0.00016 0.00030 0.00020 0.00022 0.00012 0.00008 0.00014 0.00012 0.00018 -0.00003 0.00008 -0.00022 -0.00010 0.00006 0.00006 0.00006 0.00006 0.00011 0.00010 0.00010 0.00009 -0.00006 -0.00004 -0.00007 -0.00020 -0.00018 -0.00020 -0.00003 -0.00011 -0.00017 -0.00002 -0.00009 -0.00016 0.00001 0.00001 -0.00001 -0.00016 -0.00016 -0.00018 -0.00020 -0.00011 -0.00018 0.00019 0.00022 0.00026 -0.00001 0.00001 0.00009 -0.00003 0.00002 0.00002 -0.00011 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00025 0.00003 -0.00001 -0.00024 -0.00011 0.00003 -0.00002 0.00037 0.00000 -0.00007 -0.00000 0.00001 -0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00004 0.00005 -0.00005 0.00003 0.00001 0.00010 -0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00021 -0.00011 0.00002 -0.00028 -0.00004 0.00009 -0.00014 -0.00001 0.00010 -0.00013 0.00004 -0.00005 0.00021 -0.00012 -0.00001 0.00003 0.00013 0.00044 -0.00017 0.00005 -0.00027 0.00004 0.00024 0.00005 0.00014 0.00008 -0.00017 -0.00009 0.00033 0.00008 0.00002 -0.00041 -0.00008 -0.00010 0.00001 -0.00001 0.00014 0.00003 0.00013 -0.00019 0.00008 0.00016 0.00015 0.00011 0.00010 0.00015 0.00014 0.00010 0.00009 0.00010 0.00009 -0.00021 -0.00016 -0.00024 -0.00019 -0.00010 -0.00010 -0.00012 -0.00012 0.00065 0.00045 0.00062 0.00041 0.00021 0.00017 0.00043 0.00039 0.00010 0.00028 0.00023 -0.00001 0.00017 0.00013 -0.00029 -0.00040 -0.00076 -0.00002 -0.00013 -0.00049 0.00023 0.00014 0.00007 0.00011 0.00001 -0.00006 -0.00072 -0.00053 -0.00070 0.00043 0.00094 0.00087 2.67772 2.65847 2.64990 2.80756 1.95204 1.97661 2.86253 2.77910 1.83105 1.82396 1.85723 1.86668 3.40705 1.85561 1.85772 3.43145 3.30019 3.46535 1.84618 3.56190 1.85730 3.36116 1.82455 1.85826 3.37110 1.83834 1.82471 1.82479 1.83414 1.89815 1.91663 1.93237 1.93167 1.88902 1.89600 2.01372 1.99327 1.89392 1.78774 1.86334 1.85624 1.81389 1.78132 1.81508 1.62545 1.80572 1.62379 1.91801 1.83560 1.86815 1.87975 2.06408 1.65256 2.04871 1.92086 1.85298 2.88059 1.76409 1.66835 2.18185 1.79868 2.11710 1.84895 1.96643 1.67481 1.83482 3.12962 3.15043 2.90931 2.91364 3.11372 2.91073 2.85836 3.07720 3.13781 3.11421 3.07973 3.22339 3.23350 3.02697 2.99820 3.21270 -1.21601 0.99649 2.98827 -1.08241 0.88995 3.10246 0.42212 -1.52142 2.69431 0.75077 1.55915 -0.32419 -0.69877 -2.58211 1.76287 -0.22044 -0.14046 -2.12377 2.02133 0.15041 -2.35390 2.05836 -0.34323 1.46249 -2.17694 -0.37122 0.59929 3.03362 -1.34094 2.40813 -1.44073 0.46790 2.00788 0.20428 -1.75203 0.39407 -1.40953 2.91734 -2.35956 1.55535 -0.59105 -0.32572 -2.69400 1.44279 0.51066 -1.42273 2.62647 -0.96846 0.75015 2.81125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001352 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.914394e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 17 18 19 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 23 19 20 21 22 23 24 25 27 28 1.417 1.4068 1.4022 1.4857 1.033 1.046 1.5148 1.4706 0.969 0.9652 0.9828 0.9878 1.8031 0.9819 0.9831 1.816 1.7464 1.8338 0.977 1.8847 0.9828 1.7787 0.9655 0.9833 1.7839 0.9728 0.9656 0.9657 0.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 15 9 9 14 13 13 13 19 19 21 20 17 17 17 22 22 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 17 14 19 19 19 21 22 21 22 22 23 22 24 25 24 25 25 27 28 28 108.756 109.817 110.7139 110.6795 108.2313 108.6322 115.3715 114.209 108.5157 102.431 106.7622 106.3529 103.9401 102.0684 103.995 93.1474 103.4625 93.0312 109.9018 105.1723 107.031 107.7095 118.2607 94.6873 117.3705 110.0642 106.1688 165.0435 101.0679 95.5642 125.0206 103.0539 121.3166 105.9349 112.6544 95.957 105.1196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 10 12 16 18 5 5 10 12 10 12 16 6 7 11 13 14 15 17 19 6 7 11 13 14 15 17 12 10 26 20 18 16 23 20 12 10 26 20 18 16 23 9 19 1 2 1 1 1 1 9 19 1 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.3093 -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 = 0.0 180.5159 166.6964 166.9204 178.3987 166.7713 163.7953 176.3151 179.7889 178.4306 176.4562 184.6783 185.2642 173.4248 171.7953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 13 13 6 6 6 15 15 15 8 8 8 15 15 15 9 9 9 14 14 14 13 19 21 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 22 22 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 22 22 22 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 19 21 22 19 21 22 22 24 25 22 24 25 13 21 22 13 21 22 23 23 23 17 24 -69.6811 57.0864 171.2091 -62.0235 50.9821 177.7496 24.18 -87.176 154.3667 43.0107 89.3448 -18.5657 -40.0229 -147.9334 101.0112 -12.6244 -8.0407 -121.6763 115.7762 8.5922 -134.9042 117.9118 -19.6776 83.7849 -124.7542 -21.2918 34.3312 173.7975 -76.8434 137.9761 -82.5576 26.8015 115.0598 11.7271 -100.3406 22.58 -80.7527 167.1796 -135.2062 89.1073 -33.8686 -18.6686 -154.3552 82.669 29.2999 -81.4862 150.5255 -55.5136 42.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0296869385 PCM SMD-Coulomb. 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-1252.2740 -489.0020 285.3951 -258.4676 134.9630 7.3176 -95.7078 -36.4619 -484.3778 -413.6604 -273.5383 -14.7081 8.7493 19.9360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6896,-1.3874,.5681;.2988,-1.1374,-.7708;.124,-2.6064,.9842;2.0883,-1.4356,.654;.1954,-.3142,1.4689;.6506,.6057,1.3527;-.8413,-.1773,1.4444;3.2294,.0796,-.0496;-3.0032,1.3789,-1.4128;-2.3026,-.0199,1.3928;-2.6,-.9052,1.0868;1.3019,1.9618,1.1754;.7483,2.403,.4948;-2.4956,.6086,.6556;2.129,1.7316,.6964;3.3963,.9716,-.3893;2.8252,1.0243,-1.1802;-2.7294,1.8076,-.5925;-1.8479,2.1962,-.7871;-.2044,2.8468,-.9861;-.1212,3.7447,-1.3311;.3151,2.2717,-1.5912;1.3126,.9755,-2.3035;.9332,.168,-1.9158;1.3353,.8263,-3.2572;-2.7265,-2.6264,.5647;-3.2163,-3.1709,1.1941;-1.7927,-2.8455,.7133; 0.000000 1.416994 0.000000 1.406796 2.295402 0.000000 1.402218 2.306794 2.310524 0.000000 1.485711 2.388402 2.343970 2.346219 0.000000 2.142321 2.769697 3.275806 2.592686 1.032966 0.000000 2.139130 2.669991 2.654120 3.284934 1.045967 1.687392 0.000000 2.997441 3.254152 4.234093 2.023150 3.415622 2.982191 4.343841 0.000000 5.021284 4.200904 5.604307 6.173907 4.626206 4.647174 3.906300 6.510943 0.000000 3.391623 3.563341 3.570051 4.672251 2.516361 3.018981 1.470613 5.717822 3.212341 0.000000 3.364967 3.450807 3.213248 4.738063 2.882613 3.594463 1.936709 6.020287 3.409949 0.982799 0.000000 3.458499 3.794586 4.721570 3.526029 2.547761 1.514844 3.039997 2.959507 5.056928 4.119078 4.842816 0.000000 3.791535 3.786531 5.071825 4.068846 2.938995 1.993899 3.175889 3.442410 4.331481 3.998075 4.744031 0.981933 0.000000 3.759867 3.590481 4.160074 5.019024 2.958738 3.222488 1.994081 5.792462 2.264796 0.987802 1.577439 4.064777 3.710604 0.000000 3.437536 3.705832 4.787641 3.167765 2.919072 1.970758 3.609135 2.120538 5.559899 4.815727 5.428494 0.983066 1.548388 4.759120 0.000000 3.715924 3.766646 5.039560 2.931557 3.918214 3.272216 4.758148 0.968950 6.493659 6.052807 6.454264 2.795617 3.137268 5.994831 1.833767 0.000000 3.665220 3.350054 5.016334 3.155719 3.965501 3.364431 4.666411 1.527779 5.843799 5.831338 6.188303 2.957695 3.003263 5.643858 2.122887 0.976971 0.000000 4.821264 4.227895 5.487413 5.939935 4.160026 4.080799 3.413743 6.228044 0.965201 2.731933 3.193123 4.404631 3.692078 1.746442 5.027025 6.185870 5.640249 0.000000 4.595410 3.965048 5.485572 5.546250 3.945487 3.653920 3.409753 5.550063 1.547305 3.141669 3.700817 3.718560 2.902855 2.240873 4.269925 5.399992 4.833781 0.982841 0.000000 4.598169 4.021598 5.807545 5.126949 4.022260 3.350118 3.931617 4.508409 3.189010 4.275391 4.910482 2.779210 1.815969 3.599133 3.085316 4.103431 3.540870 2.758664 1.778686 0.000000 5.531991 4.932050 6.764449 5.971469 4.941144 4.201386 4.858355 5.128556 3.729515 5.133218 5.797583 3.389135 2.426995 4.406756 3.636856 4.577169 4.013064 3.331724 2.382227 0.965511 0.000000 4.265188 3.506411 5.519548 4.682883 4.008176 3.399213 4.068121 3.959173 3.440924 4.583444 5.075646 2.953629 2.134609 3.964065 2.969035 3.553707 2.832903 3.237569 2.308850 0.983342 1.558186 0.000000 3.770659 2.800227 5.005254 3.893876 4.140373 3.734004 4.473836 3.091416 4.425228 5.265301 5.508191 3.616022 3.191662 4.836647 3.199642 2.829479 1.884683 4.467448 3.711933 2.745717 3.266511 1.783935 0.000000 2.940825 1.848630 4.094207 3.241890 3.497562 3.309728 3.815618 2.960255 4.149060 4.631674 4.759305 3.592916 3.292446 4.308406 3.270833 3.007128 2.203164 4.225415 3.622426 3.055251 3.774456 2.216470 0.972811 0.000000 4.466632 3.333559 5.589371 4.580537 4.993642 4.665706 5.277322 3.799239 4.746578 5.964322 6.111911 4.575876 4.111974 5.480228 4.132913 3.534678 2.563807 4.958392 4.255674 3.407572 3.787976 2.430114 0.965594 1.547422 0.000000 3.633798 3.626769 2.881236 4.960674 3.834156 4.740465 3.213383 6.570601 4.475464 2.767531 1.803062 6.136177 6.113391 3.244444 6.525711 7.165505 6.869742 4.582515 5.084970 6.222638 7.139475 6.155506 6.124949 5.230196 6.559463 0.000000 4.339136 4.511318 3.394072 5.607258 4.458169 5.407457 3.829477 7.325263 5.248097 3.286839 2.350485 6.838080 6.875684 3.885087 7.270062 7.962013 7.728908 5.311751 5.882504 7.073671 7.986326 7.060464 7.066607 6.167475 7.517224 0.965651 0.000000 2.882540 3.081410 1.950467 4.129645 3.306217 4.276672 2.925659 5.861799 4.881795 2.950617 2.134550 5.735977 5.835384 3.525378 6.027478 6.535488 6.315555 4.922852 5.260595 6.149249 7.099640 5.994974 5.774509 4.839869 6.247570 0.970582 1.537349 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5936,-1.4888,-.0015;-.3066,-.7701,-1.1885;-1.8944,-2.0162,-.0953;.3457,-2.5154,.1715;-.5399,-.5919,1.1818;.4018,-.2543,1.4389;-1.1839,.2304,1.1263;2.3312,-2.1273,.1492;-.8699,3.3926,-1.1455;-2.1091,1.3685,1.0194;-2.7883,1.0311,.3943;1.7779,.2585,1.8107;1.8698,1.0871,1.2918;-1.6246,2.0857,.5432;2.3666,-.3784,1.3479;3.1179,-1.5618,.1656;2.9849,-.965,-.5963;-.6529,3.3277,-.2072;.2799,3.0193,-.1797;1.9223,2.36,-.0022;2.6548,2.989,.0047;2.1121,1.7268,-.7302;2.2184,.2871,-1.7782;1.3193,-.082,-1.7365;2.4299,.3643,-2.7172;-3.8091,.0449,-.7176;-4.6938,-.1162,-.3656;-3.3281,-.7875,-.5842; 0.6162004 0.4939298 0.3498526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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 NBasis= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.21298347e+00 1.61162273e+00 -2.22979557e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002038179 0.004449475 0.005336664 -0.001936953 0.004160216 -0.008005094 -0.006222516 -0.007646271 0.002580352 0.009753659 0.000707681 -0.000656632 -0.000017303 0.000776884 0.001094388 -0.001535356 -0.004213795 -0.000338771 0.004018934 -0.000970573 -0.000877944 0.000917169 -0.003716234 0.001438303 -0.000629029 -0.002451873 -0.002685888 -0.003074527 0.001019466 0.001264566 -0.000564681 -0.000260243 0.000005222 0.001414677 0.002651510 0.001296342 -0.001138977 0.000912601 -0.000946082 -0.000139887 0.000239371 0.000401587 0.000581889 0.000312570 -0.000002834 0.001628349 0.002466484 0.001065835 -0.002362991 0.000440477 -0.003265606 -0.002182905 0.001072223 0.000974802 0.002570695 0.001875441 -0.000012980 -0.001107830 -0.000473183 0.001799261 -0.000425152 0.002692623 -0.000483228 0.001873281 -0.001026631 -0.001331907 0.000862212 0.002161151 0.001863059 -0.002268547 -0.004525163 0.002274037 0.000719964 0.000639870 -0.002845307 -0.002087378 0.001785530 -0.000949146 -0.001819504 -0.001734154 0.003223112 0.005210885 -0.001345454 -0.002216111 0.009753659 0.002682243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558658498840 -936.558677946925 -0.000019448085 -936.558678053862 -0.000000106937 -936.558678132211 -0.000000078349 -936.558678139272 -0.000000007061 -936.558678139405 -0.000000000133 -936.558678139426 -0.000000000021 -936.558678139 7 9.335142155834e+02 -4.107411517874e+03 1.293606847927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55518.300S Fri May 5 11:46:20 2023 Mulliken charges: 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.935935 -0.399643 -0.426484 -0.430142 -0.956208 0.598791 0.592717 0.305851 0.291506 -0.864100 0.426757 -0.775830 0.378937 0.443096 0.387564 -0.647639 0.361626 -0.663419 0.392417 -0.731816 0.344892 0.401219 -0.654588 0.313874 0.358730 -0.629647 0.318521 0.327084 -0.00000 -24.65616 -24.65605 -24.65605 -19.16123 -19.14119 -19.13512 -19.13413 -19.12796 -19.12591 -19.12555 -19.12423 -6.87461 -1.21321 -1.17001 -1.16804 -1.06204 -1.03502 -1.02603 -1.02280 -1.01929 -1.01370 -1.00404 -1.00310 -0.59742 -0.57924 -0.55728 -0.54804 -0.54455 -0.53829 -0.53517 -0.53271 -0.53115 -0.52541 -0.51286 -0.50381 -0.43987 -0.43433 -0.43307 -0.43137 -0.41909 -0.41788 -0.41075 -0.40458 -0.40312 -0.39888 -0.38720 -0.38230 -0.38099 -0.37208 -0.33755 -0.33557 -0.33164 -0.33100 -0.32787 -0.32329 -0.32147 -0.00477 0.01745 0.02408 0.03410 0.06089 0.06309 0.07599 0.08537 0.09946 0.10529 0.11499 0.12024 0.12831 0.13876 0.13921 0.14551 0.15418 0.15994 0.16287 0.16723 0.16836 0.17087 0.18479 0.18829 0.19433 0.19917 0.20309 0.21048 0.21958 0.22264 0.22878 0.23620 0.23913 0.24205 0.24696 0.25119 0.25457 0.26175 0.26562 0.26820 0.27561 0.27976 0.28518 0.28736 0.29103 0.29600 0.29824 0.30746 0.31153 0.32195 0.33162 0.34252 0.34619 0.36092 0.36316 0.37508 0.38797 0.39874 0.42852 0.43095 0.44686 0.46005 0.46425 0.47155 0.48653 0.49737 0.50647 0.51646 0.52349 0.52971 0.53734 0.54269 0.55208 0.55968 0.57427 0.58596 0.59167 0.59635 0.61380 0.62856 0.63813 0.64174 0.65027 0.65660 0.67772 0.69560 0.70731 0.78469 0.93329 0.95137 0.95972 0.96344 0.97193 0.98225 0.98767 0.99675 1.01083 1.01285 1.01722 1.03102 1.03448 1.04016 1.05941 1.07059 1.07575 1.08335 1.08676 1.09127 1.10758 1.11980 1.12343 1.13945 1.15277 1.17095 1.24099 1.25117 1.25663 1.27658 1.27840 1.28754 1.29626 1.30688 1.31385 1.32414 1.32822 1.33374 1.33719 1.35823 1.36772 1.37378 1.38113 1.38540 1.39571 1.39966 1.41364 1.42376 1.43270 1.44728 1.44969 1.46431 1.48397 1.49510 1.49746 1.52676 1.55274 1.56092 1.56236 1.58016 1.59201 1.59746 1.61494 1.63060 1.64740 1.66269 1.67360 1.69227 1.70563 1.71342 1.74458 1.74867 1.77015 1.80171 1.82478 1.85365 1.87303 1.97908 1.99890 2.01918 2.02778 2.03731 2.04903 2.09776 2.10853 2.14769 2.19216 2.23016 2.24679 2.26878 2.27469 2.29960 2.30964 2.34512 2.35405 2.38072 2.38314 2.41700 2.43105 2.49050 2.54955 2.56819 2.59018 2.62039 2.65966 2.68365 2.69787 2.70870 2.71651 2.73601 2.77268 2.79100 2.81042 2.83002 2.90532 2.94471 3.06600 3.08364 3.08658 3.10323 3.11213 3.11616 3.12925 3.14398 3.15038 3.15640 3.16214 3.17064 3.18600 3.19461 3.23312 3.27013 3.30301 3.30651 3.32216 3.33099 3.33285 3.33777 3.35538 3.46472 3.59806 3.66106 3.69610 3.70086 3.71050 3.72817 3.73863 3.77644 3.79431 3.80499 3.81632 3.82531 3.83264 3.84138 3.87893 3.89173 3.90147 3.90754 3.91658 3.92853 3.93128 3.93701 3.94651 3.95033 3.96794 4.08174 4.23591 4.24545 4.38485 4.64543 4.65861 4.99160 5.00484 5.00766 5.02910 5.03528 5.03921 5.06165 5.10844 5.35541 5.36864 5.39993 5.40315 5.42357 5.45956 5.47114 5.56184 5.62320 5.63547 5.65105 5.66528 5.68556 5.71225 5.71575 5.79820 6.30641 6.32644 6.37059 6.40370 6.43336 6.45202 6.49435 6.63685 6.66767 14.54630 49.87118 49.88385 49.89743 49.90586 49.91671 49.93091 49.95650 49.97899 66.82203 66.84157 66.84932 1-A. Mulliken charges: 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961146 -0.405983 -0.412878 -0.424566 -0.928409 0.603558 0.585133 0.313585 0.310412 -0.854583 0.417225 -0.765236 0.382957 0.462553 0.358598 -0.660360 0.357328 -0.724891 0.413914 -0.739730 0.344608 0.410294 -0.666373 0.313640 0.357075 -0.667033 0.327193 0.330826 -0.00000 7.89576646e-01 2.24542543e+00 -2.54947799e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0069 5.7073 -6.4801 8.8653 -65.1684 -83.8956 -75.1794 16.9902 -11.8510 -8.5525 9.5794 -9.1478 -0.4316 16.9902 -11.8510 -8.5525 -94.6705 23.1106 -57.8135 32.2758 38.7431 -26.5518 26.9717 5.4689 -28.7552 5.6349 -1541.5966 -1490.0942 -460.3479 268.7760 -112.2737 128.7287 -75.0540 -106.2254 -35.2708 -518.6964 -414.2442 -289.2234 -14.7501 25.3565 13.8507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5586781 2.289E-9 1.425E-5 -12.5424136,3.4667752,9.0756384,5.6116681,-3.0977432,-12.6186867 C01 [X(B1F3H16O8)] -1.2055216 1.1284649 -3.0722124 0.000014038 0.000020551 -0.000005950 -0.000004809 0.000001424 -0.000026716 -0.000008985 -0.000029616 -0.000008070 0.000013376 0.000000477 -0.000006668 0.000035879 0.000015790 0.000014725 -0.000007942 -0.000004734 -0.000013408 -0.000002804 -0.000010007 0.000003994 -0.000008503 0.000012835 -0.000004018 0.000004537 0.000001426 0.000011112 -0.000005094 0.000002591 -0.000016474 -0.000003836 -0.000018861 0.000000580 0.000021924 -0.000005073 0.000014778 -0.000034112 -0.000003829 -0.000011473 -0.000002577 -0.000019378 0.000013483 -0.000014536 -0.000011261 0.000013874 -0.000009995 0.000011455 -0.000023496 0.000026441 0.000011477 0.000008055 0.000000709 -0.000008946 0.000025104 -0.000003014 0.000002620 -0.000000840 -0.000000719 0.000025319 0.000009334 -0.000003445 0.000004921 0.000014434 -0.000022649 -0.000009558 0.000007697 -0.000000910 -0.000009142 0.000019906 -0.000006021 0.000013125 -0.000013183 -0.000007291 0.000025893 -0.000008384 -0.000005678 -0.000015616 0.000019575 0.000013481 0.000004370 -0.000029299 0.000022534 -0.000008251 -0.000008673 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6896,-1.3874,.5681;.2988,-1.1374,-.7708;.124,-2.6064,.9842;2.0883,-1.4356,.654;.1954,-.3142,1.4689;.6506,.6057,1.3527;-.8413,-.1773,1.4444;3.2294,.0796,-.0496;-3.0032,1.3789,-1.4128;-2.3026,-.0199,1.3928;-2.6,-.9052,1.0868;1.3019,1.9618,1.1754;.7483,2.403,.4948;-2.4956,.6086,.6556;2.129,1.7316,.6964;3.3963,.9716,-.3893;2.8252,1.0243,-1.1802;-2.7294,1.8076,-.5925;-1.8479,2.1962,-.7871;-.2044,2.8468,-.9861;-.1212,3.7447,-1.3311;.3151,2.2717,-1.5912;1.3126,.9755,-2.3035;.9332,.168,-1.9158;1.3353,.8263,-3.2572;-2.7265,-2.6264,.5647;-3.2163,-3.1709,1.1941;-1.7927,-2.8456,.7133; Gaussian 16 GINC-CIBELES2-094 LAMSABHI Optimization 8h2O-BF3/ CONF16 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6896,-1.3874,.5681;.2988,-1.1374,-.7708;.124,-2.6064,.9842;2.0883,-1.4356,.654;.1954,-.3142,1.4689;.6506,.6057,1.3527;-.8413,-.1773,1.4444;3.2294,.0796,-.0496;-3.0032,1.3789,-1.4128;-2.3026,-.0199,1.3928;-2.6,-.9052,1.0868;1.3019,1.9618,1.1754;.7483,2.403,.4948;-2.4956,.6086,.6556;2.129,1.7316,.6964;3.3963,.9716,-.3893;2.8252,1.0243,-1.1802;-2.7294,1.8076,-.5925;-1.8479,2.1962,-.7871;-.2044,2.8468,-.9861;-.1212,3.7447,-1.3311;.3151,2.2717,-1.5912;1.3126,.9755,-2.3035;.9332,.168,-1.9158;1.3353,.8263,-3.2572;-2.7265,-2.6264,.5647;-3.2163,-3.1709,1.1941;-1.7927,-2.8455,.7133; Optimization 8h2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 17 18 19 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 23 19 20 21 22 23 24 25 27 28 1.417 1.4068 1.4022 1.4857 1.033 1.046 1.5148 1.4706 0.969 0.9652 0.9828 0.9878 1.8031 0.9819 0.9831 1.816 1.7464 1.8338 0.977 1.8847 0.9828 1.7787 0.9655 0.9833 1.7839 0.9728 0.9656 0.9657 0.9706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 15 9 9 14 13 13 13 19 19 21 20 17 17 17 22 22 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 17 14 19 19 19 21 22 21 22 22 23 22 24 25 24 25 25 27 28 28 108.756 109.817 110.7139 110.6795 108.2313 108.6322 115.3715 114.209 108.5157 102.431 106.7622 106.3529 103.9401 102.0684 103.995 93.1474 103.4625 93.0312 109.9018 105.1723 107.031 107.7095 118.2607 94.6873 117.3705 110.0642 106.1688 165.0435 101.0679 95.5642 125.0206 103.0539 121.3166 105.9349 112.6544 95.957 105.1196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 12 16 18 5 5 10 12 10 12 16 18 6 7 11 13 14 15 17 19 6 7 11 13 14 15 17 19 12 10 26 20 18 16 23 20 12 10 26 20 18 16 23 20 9 19 1 2 1 1 1 1 9 19 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.3093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5159 166.6964 166.9204 178.3987 166.7713 163.7953 176.3151 179.7889 178.4306 176.4562 184.6783 185.2642 173.4248 171.7953 184.0693 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 13 13 6 6 6 15 15 15 8 8 8 15 15 15 9 9 9 14 14 14 13 19 21 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 22 22 22 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 19 21 22 19 21 22 22 24 25 22 24 25 13 21 22 13 21 22 23 23 23 17 24 25 -69.6811 57.0864 171.2091 -62.0235 50.9821 177.7496 24.18 -87.176 154.3667 43.0107 89.3448 -18.5657 -40.0229 -147.9334 101.0112 -12.6244 -8.0407 -121.6763 115.7762 8.5922 -134.9042 117.9118 -19.6776 83.7849 -124.7542 -21.2918 34.3312 173.7975 -76.8434 137.9761 -82.5576 26.8015 115.0598 11.7271 -100.3406 22.58 -80.7527 167.1796 -135.2062 89.1073 -33.8686 -18.6686 -154.3552 82.669 29.2999 -81.4862 150.5255 -55.5136 42.9263 161.0227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00014 0.00030 0.00114 0.00175 0.00212 0.00276 0.00316 0.00339 0.00385 0.00412 0.00495 0.00544 0.00599 0.00669 0.00732 0.00789 0.00817 0.00934 0.00967 0.01033 0.01069 0.01112 0.01190 0.01221 0.01273 0.01416 0.01466 0.01486 0.01524 0.01634 0.01811 0.01991 0.02072 0.02086 0.02347 0.02456 0.02509 0.02766 0.02974 0.03450 0.04064 0.04329 0.05328 0.05546 0.05646 0.06125 0.06440 0.06694 0.07261 0.07502 0.08326 0.09541 0.10036 0.14536 0.18316 0.19358 0.23279 0.26292 0.28119 0.29795 0.33493 0.37848 0.40486 0.42108 0.43116 0.44332 0.45671 0.46016 0.47189 0.47696 0.48619 0.49894 0.50799 0.52559 0.52605 0.52644 0.52659 0.60004 Angle between quadratic step and forces= 77.83 degrees. 1 2 3 0.00287330 0.00000713 0.00000000 0.00000530 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.67773 2.65846 2.64981 2.80759 1.95202 1.97659 2.86264 2.77905 1.83105 1.82397 1.85722 1.86668 3.40729 1.85559 1.85772 3.43168 3.30030 3.46532 1.84621 3.56153 1.85730 3.36123 1.82455 1.85825 3.37115 1.83835 1.82471 1.82482 1.83413 1.89815 1.91667 1.93232 1.93172 1.88899 1.89599 2.01361 1.99332 1.89396 1.78776 1.86335 1.85621 1.81410 1.78143 1.81505 1.62573 1.80576 1.62370 1.91815 1.83560 1.86804 1.87989 2.06404 1.65261 2.04850 1.92098 1.85299 2.88055 1.76397 1.66791 2.18202 1.79863 2.11737 1.84891 1.96619 1.67477 1.83468 3.12954 3.15060 2.90940 2.91331 3.11364 2.91071 2.85877 3.07728 3.13791 3.11420 3.07974 3.22325 3.23347 3.02683 2.99839 3.21262 -1.21616 0.99635 2.98816 -1.08251 0.88981 3.10232 0.42202 -1.52151 2.69421 0.75068 1.55936 -0.32403 -0.69853 -2.58192 1.76298 -0.22034 -0.14034 -2.12365 2.02068 0.14996 -2.35452 2.05795 -0.34344 1.46232 -2.17737 -0.37161 0.59919 3.03334 -1.34117 2.40814 -1.44090 0.46777 2.00817 0.20468 -1.75127 0.39409 -1.40940 2.91783 -2.35979 1.55521 -0.59112 -0.32583 -2.69401 1.44285 0.51138 -1.42220 2.62717 -0.96890 0.74921 2.81038 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00012 0.00011 -0.00001 0.00023 -0.00008 -0.00101 0.00047 0.00003 -0.00001 0.00001 -0.00004 -0.00042 0.00013 -0.00002 -0.00144 -0.00007 0.00021 -0.00012 0.00158 -0.00002 -0.00014 -0.00002 0.00003 -0.00014 -0.00007 0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00011 -0.00008 -0.00003 0.00000 -0.00001 -0.00036 -0.00048 0.00009 -0.00092 0.00019 0.00033 -0.00033 -0.00004 -0.00116 -0.00011 0.00106 -0.00067 -0.00014 0.00257 -0.00505 0.00008 0.00075 0.00217 0.00224 0.00012 0.00099 -0.00062 0.00125 0.00161 0.00006 -0.00183 0.00009 0.00069 0.00032 0.00016 0.00047 -0.00111 -0.00031 0.00140 -0.00016 -0.00021 -0.00207 0.00047 -0.00022 0.00015 -0.00054 0.00160 0.00013 0.00016 -0.00013 -0.00005 0.00212 0.00108 0.00207 0.00103 0.00218 0.00114 -0.00122 -0.00111 -0.00235 -0.00224 -0.00341 -0.00343 -0.00270 -0.00272 0.00479 0.00381 0.00506 0.00408 0.00157 0.00120 0.00060 0.00023 0.00236 0.00226 0.00211 0.00200 0.00403 0.00156 0.00197 0.00387 0.00140 0.00181 -0.00141 -0.00154 -0.00306 -0.00043 -0.00055 -0.00208 -0.00476 -0.00150 -0.00526 -0.00415 -0.00089 -0.00464 -0.00698 -0.00231 -0.00657 0.00544 0.00660 0.00569 -0.00003 0.00012 0.00011 -0.00001 0.00023 -0.00008 -0.00101 0.00048 0.00003 -0.00001 0.00001 -0.00004 -0.00042 0.00013 -0.00002 -0.00144 -0.00007 0.00021 -0.00012 0.00159 -0.00002 -0.00014 -0.00002 0.00002 -0.00014 -0.00007 0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00011 -0.00008 -0.00003 0.00000 -0.00001 -0.00036 -0.00048 0.00010 -0.00092 0.00019 0.00033 -0.00032 -0.00004 -0.00116 -0.00011 0.00106 -0.00067 -0.00014 0.00256 -0.00505 0.00008 0.00076 0.00217 0.00224 0.00011 0.00098 -0.00062 0.00125 0.00161 0.00006 -0.00182 0.00009 0.00069 0.00032 0.00016 0.00047 -0.00111 -0.00031 0.00140 -0.00017 -0.00021 -0.00207 0.00046 -0.00022 0.00016 -0.00054 0.00160 0.00013 0.00016 -0.00013 -0.00005 0.00212 0.00108 0.00207 0.00103 0.00218 0.00114 -0.00122 -0.00111 -0.00235 -0.00224 -0.00341 -0.00343 -0.00270 -0.00272 0.00479 0.00381 0.00506 0.00408 0.00157 0.00120 0.00060 0.00023 0.00236 0.00226 0.00211 0.00200 0.00403 0.00156 0.00197 0.00386 0.00140 0.00181 -0.00141 -0.00153 -0.00306 -0.00043 -0.00055 -0.00208 -0.00476 -0.00150 -0.00526 -0.00415 -0.00089 -0.00465 -0.00698 -0.00231 -0.00657 0.00544 0.00660 0.00569 2.67770 2.65857 2.64992 2.80758 1.95225 1.97651 2.86163 2.77953 1.83108 1.82396 1.85723 1.86663 3.40687 1.85572 1.85770 3.43025 3.30022 3.46553 1.84609 3.56312 1.85728 3.36109 1.82453 1.85827 3.37101 1.83827 1.82472 1.82476 1.83416 1.89815 1.91666 1.93243 1.93165 1.88896 1.89599 2.01360 1.99297 1.89348 1.78785 1.86243 1.85640 1.81443 1.78111 1.81501 1.62457 1.80565 1.62476 1.91748 1.83547 1.87061 1.87484 2.06412 1.65336 2.05067 1.92322 1.85311 2.88154 1.76335 1.66916 2.18363 1.79869 2.11555 1.84900 1.96688 1.67509 1.83484 3.13001 3.14949 2.90909 2.91471 3.11348 2.91050 2.85670 3.07774 3.13769 3.11436 3.07920 3.22485 3.23360 3.02700 2.99826 3.21257 -1.21405 0.99743 2.99023 -1.08148 0.89198 3.10345 0.42080 -1.52262 2.69186 0.74844 1.55596 -0.32746 -0.70123 -2.58465 1.76777 -0.21652 -0.13528 -2.11957 2.02225 0.15117 -2.35393 2.05818 -0.34108 1.46458 -2.17526 -0.36961 0.60322 3.03490 -1.33920 2.41200 -1.43950 0.46958 2.00676 0.20314 -1.75434 0.39366 -1.40995 2.91576 -2.36455 1.55372 -0.59638 -0.32998 -2.69489 1.43820 0.50440 -1.42452 2.62059 -0.96346 0.75581 2.81607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.011223 0.002876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.368398e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.7501399659 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298180815 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416994 0.000000 1.406796 2.295402 0.000000 1.402218 2.306794 2.310524 0.000000 1.485711 2.388402 2.343970 2.346219 0.000000 2.142321 2.769697 3.275806 2.592686 1.032966 0.000000 2.139130 2.669991 2.654120 3.284934 1.045967 1.687392 0.000000 2.997441 3.254152 4.234093 2.023150 3.415622 2.982191 4.343841 0.000000 5.021284 4.200904 5.604307 6.173907 4.626206 4.647174 3.906300 6.510943 0.000000 3.391623 3.563341 3.570051 4.672251 2.516361 3.018981 1.470613 5.717822 3.212341 0.000000 3.364967 3.450807 3.213248 4.738063 2.882613 3.594463 1.936709 6.020287 3.409949 0.982799 0.000000 3.458499 3.794586 4.721570 3.526029 2.547761 1.514844 3.039997 2.959507 5.056928 4.119078 4.842816 0.000000 3.791535 3.786531 5.071825 4.068846 2.938995 1.993899 3.175889 3.442410 4.331481 3.998075 4.744031 0.981933 0.000000 3.759867 3.590481 4.160074 5.019024 2.958738 3.222488 1.994081 5.792462 2.264796 0.987802 1.577439 4.064777 3.710604 0.000000 3.437536 3.705832 4.787641 3.167765 2.919072 1.970758 3.609135 2.120538 5.559899 4.815727 5.428494 0.983066 1.548388 4.759120 0.000000 3.715924 3.766646 5.039560 2.931557 3.918214 3.272216 4.758148 0.968950 6.493659 6.052807 6.454264 2.795617 3.137268 5.994831 1.833767 0.000000 3.665220 3.350054 5.016334 3.155719 3.965501 3.364431 4.666411 1.527779 5.843799 5.831338 6.188303 2.957695 3.003263 5.643858 2.122887 0.976971 0.000000 4.821264 4.227895 5.487413 5.939935 4.160026 4.080799 3.413743 6.228044 0.965201 2.731933 3.193123 4.404631 3.692078 1.746442 5.027025 6.185870 5.640249 0.000000 4.595410 3.965048 5.485572 5.546250 3.945487 3.653920 3.409753 5.550063 1.547305 3.141669 3.700817 3.718560 2.902855 2.240873 4.269925 5.399992 4.833781 0.982841 0.000000 4.598169 4.021598 5.807545 5.126949 4.022260 3.350118 3.931617 4.508409 3.189010 4.275391 4.910482 2.779210 1.815969 3.599133 3.085316 4.103431 3.540870 2.758664 1.778686 0.000000 5.531991 4.932050 6.764449 5.971469 4.941144 4.201386 4.858355 5.128556 3.729515 5.133218 5.797583 3.389135 2.426995 4.406756 3.636856 4.577169 4.013064 3.331724 2.382227 0.965511 0.000000 4.265188 3.506411 5.519548 4.682883 4.008176 3.399213 4.068121 3.959173 3.440924 4.583444 5.075646 2.953629 2.134609 3.964065 2.969035 3.553707 2.832903 3.237569 2.308850 0.983342 1.558186 0.000000 3.770659 2.800227 5.005254 3.893876 4.140373 3.734004 4.473836 3.091416 4.425228 5.265301 5.508191 3.616022 3.191662 4.836647 3.199642 2.829479 1.884683 4.467448 3.711933 2.745717 3.266511 1.783935 0.000000 2.940825 1.848630 4.094207 3.241890 3.497562 3.309728 3.815618 2.960255 4.149060 4.631674 4.759305 3.592916 3.292446 4.308406 3.270833 3.007128 2.203164 4.225415 3.622426 3.055251 3.774456 2.216470 0.972811 0.000000 4.466632 3.333559 5.589371 4.580537 4.993642 4.665706 5.277322 3.799239 4.746578 5.964322 6.111911 4.575876 4.111974 5.480228 4.132913 3.534678 2.563807 4.958392 4.255674 3.407572 3.787976 2.430114 0.965594 1.547422 0.000000 3.633798 3.626769 2.881236 4.960674 3.834156 4.740465 3.213383 6.570601 4.475464 2.767531 1.803062 6.136177 6.113391 3.244444 6.525711 7.165505 6.869742 4.582515 5.084970 6.222638 7.139475 6.155506 6.124949 5.230196 6.559463 0.000000 4.339136 4.511318 3.394072 5.607258 4.458169 5.407457 3.829477 7.325263 5.248097 3.286839 2.350485 6.838080 6.875684 3.885087 7.270062 7.962013 7.728908 5.311751 5.882504 7.073671 7.986326 7.060464 7.066607 6.167475 7.517224 0.965651 0.000000 2.882540 3.081410 1.950467 4.129645 3.306217 4.276672 2.925659 5.861799 4.881795 2.950617 2.134550 5.735977 5.835384 3.525378 6.027478 6.535488 6.315555 4.922852 5.260595 6.149249 7.099640 5.994974 5.774509 4.839869 6.247570 0.970582 1.537349 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5936,-1.4888,-.0015;-.3066,-.7701,-1.1885;-1.8944,-2.0162,-.0953;.3457,-2.5154,.1715;-.5399,-.5919,1.1818;.4018,-.2543,1.4389;-1.1839,.2304,1.1263;2.3312,-2.1273,.1492;-.8699,3.3926,-1.1455;-2.1091,1.3685,1.0194;-2.7883,1.0311,.3943;1.7779,.2585,1.8107;1.8698,1.0871,1.2918;-1.6246,2.0857,.5432;2.3666,-.3784,1.3479;3.1179,-1.5618,.1656;2.9849,-.965,-.5963;-.6529,3.3277,-.2072;.2799,3.0193,-.1797;1.9223,2.36,-.0022;2.6548,2.989,.0047;2.1121,1.7268,-.7302;2.2184,.2871,-1.7782;1.3193,-.082,-1.7365;2.4299,.3643,-2.7172;-3.8091,.0449,-.7176;-4.6938,-.1162,-.3656;-3.3281,-.7875,-.5842; 0.6162004 0.4939298 0.3498526 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 NBasis= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558678139456 -936.558678139 1 9.335142202622e+02 -4.107411521086e+03 1.293606846460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D+01 1.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.80D+00 1.40D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.34D-02 1.69D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.88D-05 1.00D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.69D-07 2.96D-05. 55 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.97D-10 1.12D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.61D-13 4.42D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.84D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.152 -0.749 105.967 1.007 -0.464 98.552 102.668 0.035 99.291 0.654 -1.220 93.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6980.900S Fri May 5 12:00:54 2023 -24.65616 -24.65605 -24.65605 -19.16123 -19.14119 -19.13512 -19.13413 -19.12796 -19.12591 -19.12555 -19.12423 -6.87461 -1.21321 -1.17001 -1.16804 -1.06204 -1.03502 -1.02603 -1.02280 -1.01929 -1.01370 -1.00404 -1.00310 -0.59742 -0.57924 -0.55728 -0.54804 -0.54455 -0.53829 -0.53517 -0.53271 -0.53115 -0.52541 -0.51286 -0.50381 -0.43987 -0.43433 -0.43307 -0.43137 -0.41909 -0.41788 -0.41075 -0.40458 -0.40312 -0.39888 -0.38720 -0.38230 -0.38099 -0.37208 -0.33755 -0.33557 -0.33164 -0.33100 -0.32787 -0.32329 -0.32147 -0.00477 0.01745 0.02408 0.03410 0.06089 0.06309 0.07599 0.08537 0.09946 0.10529 0.11499 0.12024 0.12831 0.13876 0.13921 0.14551 0.15418 0.15994 0.16287 0.16723 0.16836 0.17087 0.18479 0.18829 0.19433 0.19917 0.20309 0.21048 0.21958 0.22264 0.22878 0.23620 0.23913 0.24205 0.24696 0.25119 0.25457 0.26175 0.26562 0.26820 0.27561 0.27976 0.28518 0.28736 0.29103 0.29600 0.29824 0.30746 0.31153 0.32195 0.33162 0.34252 0.34619 0.36092 0.36316 0.37508 0.38797 0.39874 0.42852 0.43095 0.44686 0.46005 0.46425 0.47155 0.48653 0.49737 0.50647 0.51646 0.52349 0.52971 0.53734 0.54269 0.55208 0.55968 0.57427 0.58596 0.59167 0.59635 0.61380 0.62856 0.63813 0.64174 0.65027 0.65660 0.67772 0.69560 0.70731 0.78469 0.93329 0.95137 0.95972 0.96344 0.97193 0.98225 0.98767 0.99675 1.01083 1.01285 1.01722 1.03102 1.03448 1.04016 1.05941 1.07059 1.07575 1.08335 1.08676 1.09127 1.10758 1.11980 1.12343 1.13945 1.15277 1.17095 1.24099 1.25117 1.25663 1.27658 1.27840 1.28754 1.29626 1.30688 1.31385 1.32414 1.32822 1.33374 1.33719 1.35823 1.36772 1.37378 1.38113 1.38540 1.39571 1.39966 1.41364 1.42376 1.43270 1.44728 1.44969 1.46431 1.48397 1.49510 1.49746 1.52676 1.55274 1.56092 1.56236 1.58016 1.59201 1.59746 1.61494 1.63060 1.64740 1.66269 1.67360 1.69227 1.70563 1.71342 1.74458 1.74867 1.77015 1.80171 1.82478 1.85365 1.87303 1.97908 1.99890 2.01918 2.02778 2.03731 2.04903 2.09776 2.10853 2.14769 2.19216 2.23016 2.24679 2.26878 2.27469 2.29960 2.30964 2.34512 2.35405 2.38072 2.38314 2.41700 2.43105 2.49050 2.54955 2.56819 2.59018 2.62039 2.65966 2.68365 2.69787 2.70870 2.71651 2.73601 2.77268 2.79100 2.81042 2.83002 2.90532 2.94471 3.06600 3.08364 3.08658 3.10323 3.11213 3.11616 3.12925 3.14398 3.15038 3.15640 3.16214 3.17064 3.18600 3.19461 3.23312 3.27013 3.30301 3.30651 3.32216 3.33099 3.33285 3.33777 3.35538 3.46472 3.59806 3.66106 3.69610 3.70086 3.71050 3.72817 3.73863 3.77644 3.79431 3.80499 3.81632 3.82531 3.83264 3.84138 3.87893 3.89173 3.90147 3.90754 3.91658 3.92853 3.93128 3.93701 3.94651 3.95033 3.96794 4.08174 4.23591 4.24545 4.38485 4.64543 4.65861 4.99160 5.00484 5.00766 5.02910 5.03528 5.03921 5.06165 5.10844 5.35541 5.36864 5.39993 5.40315 5.42357 5.45956 5.47114 5.56184 5.62320 5.63547 5.65105 5.66528 5.68556 5.71225 5.71575 5.79820 6.30641 6.32644 6.37059 6.40370 6.43336 6.45202 6.49435 6.63685 6.66767 14.54630 49.87118 49.88385 49.89743 49.90586 49.91671 49.93091 49.95650 49.97899 66.82203 66.84157 66.84932 1-A. Mulliken charges: 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961146 -0.405984 -0.412878 -0.424566 -0.928409 0.603558 0.585133 0.313585 0.310412 -0.854583 0.417225 -0.765236 0.382957 0.462553 0.358598 -0.660360 0.357328 -0.724891 0.413914 -0.739730 0.344608 0.410294 -0.666373 0.313640 0.357075 -0.667033 0.327193 0.330826 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.961146 -0.405984 -0.412878 -0.424566 0.260282 0.025195 -0.023681 0.010553 -0.000565 0.015171 0.004342 -0.009014 0.00000 7.89576904e-01 2.24542533e+00 -2.54947799e+00 1.09152351e+02 -7.48625922e-01 1.05966822e+02 1.00700714e+00 -4.63719718e-01 9.85519267e+01 -16.8496 -12.4520 -0.0009 -0.0006 -0.0004 8.8579 21.1234 25.5979 51.4885 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 15.3400 24.2226 50.8189 56.7858 62.5080 71.1980 77.7762 92.6660 98.8660 108.3287 130.4981 140.2539 173.5484 178.8525 188.5812 198.4044 202.1939 226.6613 236.2107 245.5608 256.3658 276.8211 283.6393 289.4808 297.7515 313.7383 315.1294 351.3792 360.5023 374.1502 409.4344 437.8868 460.8628 474.1458 495.5099 507.6645 508.4446 539.0786 570.7037 642.2004 675.6066 696.9553 707.5473 739.0976 769.8225 807.6765 817.4777 833.4808 948.6925 983.8729 1013.7523 1078.7584 1174.0129 1350.3994 1584.7926 1598.3791 1599.4322 1620.4512 1640.4912 1641.4430 1672.3500 1765.3075 2221.5244 2514.7520 3329.2221 3411.2722 3439.4014 3443.8439 3450.2098 3493.9565 3569.1583 3668.8458 3708.8196 3759.8407 3827.6147 3829.9401 3833.3553 3833.7656 5.7960 6.6359 7.3168 6.8077 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5586781 1.372E-9 1.425E-5 0.2091346 0.2330291 -936.3256491 -936.3247049 -936.4032157 -12.5424127,3.4667757,9.0756369,5.6116696,-3.0977433,-12.6186865 C01 [X(B1F3H16O8)] -1.2055213 1.128465 -3.0722125 2.3092014 -0.0373554 -0.0077136 -0.0120497 2.3858847 0.0307073 -0.0979885 0.0459034 2.333711 -0.6418255 -0.0033771 -0.1270019 -0.0020557 -0.7089791 0.1838004 -0.0835546 0.1751293 -1.3416661 -0.8413306 -0.2894297 0.0800857 -0.2968573 -1.1806217 0.1845029 0.0829736 0.1685931 -0.6440459 -1.3652883 -0.0091677 -0.0112899 -0.0130645 -0.6569901 0.0248463 0.0145791 0.0192156 -0.5955628 -1.6474842 -0.0646818 0.1469593 -0.0466287 -1.5589279 -0.1881752 0.1497394 -0.1984002 -0.887007 0.6293978 0.5750215 -0.0402826 0.5787004 1.4618589 -0.1296975 -0.0424192 -0.1374595 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5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6896,-1.3874,.5681;.2988,-1.1374,-.7708;.124,-2.6064,.9842;2.0883,-1.4356,.654;.1954,-.3142,1.4689;.6506,.6057,1.3527;-.8413,-.1773,1.4444;3.2294,.0796,-.0496;-3.0032,1.3789,-1.4128;-2.3026,-.0199,1.3928;-2.6,-.9052,1.0868;1.3019,1.9618,1.1754;.7483,2.403,.4948;-2.4956,.6086,.6556;2.129,1.7316,.6964;3.3963,.9716,-.3893;2.8252,1.0243,-1.1802;-2.7294,1.8076,-.5925;-1.8479,2.1962,-.7871;-.2044,2.8468,-.9861;-.1212,3.7447,-1.3311;.3151,2.2717,-1.5912;1.3126,.9755,-2.3035;.9332,.168,-1.9158;1.3353,.8263,-3.2572;-2.7265,-2.6264,.5647;-3.2163,-3.1709,1.1941;-1.7927,-2.8455,.7133; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.7501399659 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298180815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416994 0.000000 1.406796 2.295402 0.000000 1.402218 2.306794 2.310524 0.000000 1.485711 2.388402 2.343970 2.346219 0.000000 2.142321 2.769697 3.275806 2.592686 1.032966 0.000000 2.139130 2.669991 2.654120 3.284934 1.045967 1.687392 0.000000 2.997441 3.254152 4.234093 2.023150 3.415622 2.982191 4.343841 0.000000 5.021284 4.200904 5.604307 6.173907 4.626206 4.647174 3.906300 6.510943 0.000000 3.391623 3.563341 3.570051 4.672251 2.516361 3.018981 1.470613 5.717822 3.212341 0.000000 3.364967 3.450807 3.213248 4.738063 2.882613 3.594463 1.936709 6.020287 3.409949 0.982799 0.000000 3.458499 3.794586 4.721570 3.526029 2.547761 1.514844 3.039997 2.959507 5.056928 4.119078 4.842816 0.000000 3.791535 3.786531 5.071825 4.068846 2.938995 1.993899 3.175889 3.442410 4.331481 3.998075 4.744031 0.981933 0.000000 3.759867 3.590481 4.160074 5.019024 2.958738 3.222488 1.994081 5.792462 2.264796 0.987802 1.577439 4.064777 3.710604 0.000000 3.437536 3.705832 4.787641 3.167765 2.919072 1.970758 3.609135 2.120538 5.559899 4.815727 5.428494 0.983066 1.548388 4.759120 0.000000 3.715924 3.766646 5.039560 2.931557 3.918214 3.272216 4.758148 0.968950 6.493659 6.052807 6.454264 2.795617 3.137268 5.994831 1.833767 0.000000 3.665220 3.350054 5.016334 3.155719 3.965501 3.364431 4.666411 1.527779 5.843799 5.831338 6.188303 2.957695 3.003263 5.643858 2.122887 0.976971 0.000000 4.821264 4.227895 5.487413 5.939935 4.160026 4.080799 3.413743 6.228044 0.965201 2.731933 3.193123 4.404631 3.692078 1.746442 5.027025 6.185870 5.640249 0.000000 4.595410 3.965048 5.485572 5.546250 3.945487 3.653920 3.409753 5.550063 1.547305 3.141669 3.700817 3.718560 2.902855 2.240873 4.269925 5.399992 4.833781 0.982841 0.000000 4.598169 4.021598 5.807545 5.126949 4.022260 3.350118 3.931617 4.508409 3.189010 4.275391 4.910482 2.779210 1.815969 3.599133 3.085316 4.103431 3.540870 2.758664 1.778686 0.000000 5.531991 4.932050 6.764449 5.971469 4.941144 4.201386 4.858355 5.128556 3.729515 5.133218 5.797583 3.389135 2.426995 4.406756 3.636856 4.577169 4.013064 3.331724 2.382227 0.965511 0.000000 4.265188 3.506411 5.519548 4.682883 4.008176 3.399213 4.068121 3.959173 3.440924 4.583444 5.075646 2.953629 2.134609 3.964065 2.969035 3.553707 2.832903 3.237569 2.308850 0.983342 1.558186 0.000000 3.770659 2.800227 5.005254 3.893876 4.140373 3.734004 4.473836 3.091416 4.425228 5.265301 5.508191 3.616022 3.191662 4.836647 3.199642 2.829479 1.884683 4.467448 3.711933 2.745717 3.266511 1.783935 0.000000 2.940825 1.848630 4.094207 3.241890 3.497562 3.309728 3.815618 2.960255 4.149060 4.631674 4.759305 3.592916 3.292446 4.308406 3.270833 3.007128 2.203164 4.225415 3.622426 3.055251 3.774456 2.216470 0.972811 0.000000 4.466632 3.333559 5.589371 4.580537 4.993642 4.665706 5.277322 3.799239 4.746578 5.964322 6.111911 4.575876 4.111974 5.480228 4.132913 3.534678 2.563807 4.958392 4.255674 3.407572 3.787976 2.430114 0.965594 1.547422 0.000000 3.633798 3.626769 2.881236 4.960674 3.834156 4.740465 3.213383 6.570601 4.475464 2.767531 1.803062 6.136177 6.113391 3.244444 6.525711 7.165505 6.869742 4.582515 5.084970 6.222638 7.139475 6.155506 6.124949 5.230196 6.559463 0.000000 4.339136 4.511318 3.394072 5.607258 4.458169 5.407457 3.829477 7.325263 5.248097 3.286839 2.350485 6.838080 6.875684 3.885087 7.270062 7.962013 7.728908 5.311751 5.882504 7.073671 7.986326 7.060464 7.066607 6.167475 7.517224 0.965651 0.000000 2.882540 3.081410 1.950467 4.129645 3.306217 4.276672 2.925659 5.861799 4.881795 2.950617 2.134550 5.735977 5.835384 3.525378 6.027478 6.535488 6.315555 4.922852 5.260595 6.149249 7.099640 5.994974 5.774509 4.839869 6.247570 0.970582 1.537349 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5936,-1.4888,-.0015;-.3066,-.7701,-1.1885;-1.8944,-2.0162,-.0953;.3457,-2.5154,.1715;-.5399,-.5919,1.1818;.4018,-.2543,1.4389;-1.1839,.2304,1.1263;2.3312,-2.1273,.1492;-.8699,3.3926,-1.1455;-2.1091,1.3685,1.0194;-2.7883,1.0311,.3943;1.7779,.2585,1.8107;1.8698,1.0871,1.2918;-1.6246,2.0857,.5432;2.3666,-.3784,1.3479;3.1179,-1.5618,.1656;2.9849,-.965,-.5963;-.6529,3.3277,-.2072;.2799,3.0193,-.1797;1.9223,2.36,-.0022;2.6548,2.989,.0047;2.1121,1.7268,-.7302;2.2184,.2871,-1.7782;1.3193,-.082,-1.7365;2.4299,.3643,-2.7172;-3.8091,.0449,-.7176;-4.6938,-.1162,-.3656;-3.3281,-.7875,-.5842; 0.6162004 0.4939298 0.3498526 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 NBasis= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558678139452 -936.558678139 1 9.335142136696e+02 -4.107411519058e+03 1.293606851025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. Fock matrices will be formed incrementally for 20 cycles. PT101.700S Fri May 5 12:01:08 2023 -24.65616 -24.65605 -24.65605 -19.16123 -19.14119 -19.13512 -19.13413 -19.12796 -19.12591 -19.12555 -19.12423 -6.87461 -1.21321 -1.17001 -1.16804 -1.06204 -1.03502 -1.02603 -1.02280 -1.01929 -1.01370 -1.00404 -1.00310 -0.59742 -0.57924 -0.55728 -0.54804 -0.54455 -0.53829 -0.53517 -0.53271 -0.53115 -0.52541 -0.51286 -0.50381 -0.43987 -0.43433 -0.43307 -0.43137 -0.41909 -0.41788 -0.41075 -0.40458 -0.40312 -0.39888 -0.38720 -0.38230 -0.38099 -0.37208 -0.33755 -0.33557 -0.33164 -0.33100 -0.32787 -0.32329 -0.32147 -0.00477 0.01745 0.02408 0.03410 0.06089 0.06309 0.07599 0.08537 0.09946 0.10529 0.11499 0.12024 0.12831 0.13876 0.13921 0.14551 0.15418 0.15994 0.16287 0.16723 0.16836 0.17087 0.18479 0.18829 0.19433 0.19917 0.20309 0.21048 0.21958 0.22264 0.22878 0.23620 0.23913 0.24205 0.24696 0.25119 0.25457 0.26175 0.26562 0.26820 0.27561 0.27976 0.28518 0.28736 0.29103 0.29600 0.29824 0.30746 0.31153 0.32195 0.33162 0.34252 0.34619 0.36092 0.36316 0.37508 0.38797 0.39874 0.42852 0.43095 0.44686 0.46005 0.46425 0.47155 0.48653 0.49737 0.50647 0.51646 0.52349 0.52971 0.53734 0.54269 0.55208 0.55968 0.57427 0.58596 0.59167 0.59635 0.61380 0.62856 0.63813 0.64174 0.65027 0.65660 0.67772 0.69560 0.70731 0.78469 0.93329 0.95137 0.95972 0.96344 0.97193 0.98225 0.98767 0.99675 1.01083 1.01285 1.01722 1.03102 1.03448 1.04016 1.05941 1.07059 1.07575 1.08335 1.08676 1.09127 1.10758 1.11980 1.12343 1.13945 1.15277 1.17095 1.24099 1.25117 1.25663 1.27658 1.27840 1.28754 1.29626 1.30688 1.31385 1.32414 1.32822 1.33374 1.33719 1.35823 1.36772 1.37378 1.38113 1.38540 1.39571 1.39966 1.41364 1.42376 1.43270 1.44728 1.44969 1.46431 1.48397 1.49510 1.49746 1.52676 1.55274 1.56092 1.56236 1.58016 1.59201 1.59746 1.61494 1.63060 1.64740 1.66269 1.67360 1.69227 1.70563 1.71342 1.74458 1.74867 1.77015 1.80171 1.82478 1.85365 1.87303 1.97908 1.99890 2.01918 2.02778 2.03731 2.04903 2.09776 2.10853 2.14769 2.19216 2.23016 2.24679 2.26878 2.27469 2.29960 2.30964 2.34512 2.35405 2.38072 2.38314 2.41700 2.43105 2.49050 2.54955 2.56819 2.59018 2.62039 2.65966 2.68365 2.69787 2.70870 2.71651 2.73601 2.77268 2.79100 2.81042 2.83002 2.90532 2.94471 3.06600 3.08364 3.08658 3.10323 3.11213 3.11616 3.12925 3.14398 3.15038 3.15640 3.16214 3.17064 3.18600 3.19461 3.23312 3.27013 3.30301 3.30651 3.32216 3.33099 3.33285 3.33777 3.35538 3.46472 3.59806 3.66106 3.69610 3.70086 3.71050 3.72817 3.73863 3.77644 3.79431 3.80499 3.81632 3.82531 3.83264 3.84138 3.87893 3.89173 3.90147 3.90754 3.91658 3.92853 3.93128 3.93701 3.94651 3.95033 3.96794 4.08174 4.23591 4.24545 4.38485 4.64543 4.65861 4.99160 5.00484 5.00766 5.02910 5.03528 5.03921 5.06165 5.10844 5.35541 5.36864 5.39993 5.40315 5.42357 5.45956 5.47114 5.56184 5.62320 5.63547 5.65105 5.66528 5.68556 5.71225 5.71575 5.79820 6.30641 6.32644 6.37059 6.40370 6.43336 6.45202 6.49435 6.63685 6.66767 14.54630 49.87118 49.88385 49.89743 49.90586 49.91671 49.93091 49.95650 49.97899 66.82203 66.84157 66.84932 1-A. Mulliken charges: 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961146 -0.405984 -0.412878 -0.424566 -0.928409 0.603558 0.585133 0.313585 0.310412 -0.854583 0.417225 -0.765236 0.382957 0.462553 0.358598 -0.660360 0.357328 -0.724891 0.413914 -0.739730 0.344608 0.410294 -0.666373 0.313640 0.357075 -0.667033 0.327193 0.330826 -0.00000 2.0069 5.7073 -6.4801 8.8653 -65.1684 -83.8956 -75.1794 16.9902 -11.8510 -8.5525 9.5794 -9.1478 -0.4316 16.9902 -11.8510 -8.5525 -94.6705 23.1106 -57.8135 32.2758 38.7431 -26.5518 26.9717 5.4689 -28.7552 5.6349 -1541.5967 -1490.0943 -460.3479 268.7760 -112.2737 128.7287 -75.0540 -106.2254 -35.2708 -518.6965 -414.2442 -289.2234 -14.7501 25.3565 13.8507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-094 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586781 RMSD=2.014e-09 Dipole=-1.2055217,1.1284648,-3.0722125 Quadrupole=-12.5424141,3.4667749,9.0756392,5.6116673,-3.0977427,-12.6186871 PG=C01 [X(B1F3H16O8)] 0 0.6895519821 -1.3874069453 0.5681112098 0 0.2988345435 -1.1373745113 -0.7708042384 0 0.1239567931 -2.6064297264 0.9842353784 0 2.0883049374 -1.435608683 0.654029104 0 0.195356232 -0.3142209886 1.4688773294 0 0.6506099458 0.605702317 1.3526735921 0 -0.8413164777 -0.177262451 1.4443921348 0 3.2294228073 0.0796054165 -0.0496135931 0 -3.0032163316 1.3789496212 -1.4128046391 0 -2.3025728661 -0.0198732375 1.3928199048 0 -2.6000411478 -0.9051723736 1.0867933704 0 1.3019134422 1.9618426939 1.1753637512 0 0.7483347525 2.4029638223 0.4948080938 0 -2.4955700286 0.6085765556 0.6555576622 0 2.128966981 1.7316112629 0.6964127593 0 3.3963264443 0.9715694968 -0.3893302967 0 2.8251718136 1.0243095735 -1.1801987182 0 -2.7294164731 1.8076210874 -0.5925074061 0 -1.8478960286 2.1962256851 -0.7871477413 0 -0.2044496156 2.8467974588 -0.9860553685 0 -0.1212402 3.7447094494 -1.33107937 0 0.3150941139 2.2716621875 -1.5912451151 0 1.3126265503 0.9755083447 -2.3035220318 0 0.9331938136 0.1680075968 -1.9157926994 0 1.3352852437 0.8262907816 -3.2572478529 0 -2.7265072495 -2.6263630664 0.5647384065 0 -3.2162604325 -3.1709040434 1.1941021675 0 -1.7927414344 -2.8455502666 0.7132898088 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6896,-1.3874,.5681;.2988,-1.1374,-.7708;.124,-2.6064,.9842;2.0883,-1.4356,.654;.1954,-.3142,1.4689;.6506,.6057,1.3527;-.8413,-.1773,1.4444;3.2294,.0796,-.0496;-3.0032,1.3789,-1.4128;-2.3026,-.0199,1.3928;-2.6,-.9052,1.0868;1.3019,1.9618,1.1754;.7483,2.403,.4948;-2.4956,.6086,.6556;2.129,1.7316,.6964;3.3963,.9716,-.3893;2.8252,1.0243,-1.1802;-2.7294,1.8076,-.5925;-1.8479,2.1962,-.7871;-.2044,2.8468,-.9861;-.1212,3.7447,-1.3311;.3151,2.2717,-1.5912;1.3126,.9755,-2.3035;.9332,.168,-1.9158;1.3353,.8263,-3.2572;-2.7265,-2.6264,.5647;-3.2163,-3.1709,1.1941;-1.7927,-2.8455,.7133; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.7501399659 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298180815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416994 0.000000 1.406796 2.295402 0.000000 1.402218 2.306794 2.310524 0.000000 1.485711 2.388402 2.343970 2.346219 0.000000 2.142321 2.769697 3.275806 2.592686 1.032966 0.000000 2.139130 2.669991 2.654120 3.284934 1.045967 1.687392 0.000000 2.997441 3.254152 4.234093 2.023150 3.415622 2.982191 4.343841 0.000000 5.021284 4.200904 5.604307 6.173907 4.626206 4.647174 3.906300 6.510943 0.000000 3.391623 3.563341 3.570051 4.672251 2.516361 3.018981 1.470613 5.717822 3.212341 0.000000 3.364967 3.450807 3.213248 4.738063 2.882613 3.594463 1.936709 6.020287 3.409949 0.982799 0.000000 3.458499 3.794586 4.721570 3.526029 2.547761 1.514844 3.039997 2.959507 5.056928 4.119078 4.842816 0.000000 3.791535 3.786531 5.071825 4.068846 2.938995 1.993899 3.175889 3.442410 4.331481 3.998075 4.744031 0.981933 0.000000 3.759867 3.590481 4.160074 5.019024 2.958738 3.222488 1.994081 5.792462 2.264796 0.987802 1.577439 4.064777 3.710604 0.000000 3.437536 3.705832 4.787641 3.167765 2.919072 1.970758 3.609135 2.120538 5.559899 4.815727 5.428494 0.983066 1.548388 4.759120 0.000000 3.715924 3.766646 5.039560 2.931557 3.918214 3.272216 4.758148 0.968950 6.493659 6.052807 6.454264 2.795617 3.137268 5.994831 1.833767 0.000000 3.665220 3.350054 5.016334 3.155719 3.965501 3.364431 4.666411 1.527779 5.843799 5.831338 6.188303 2.957695 3.003263 5.643858 2.122887 0.976971 0.000000 4.821264 4.227895 5.487413 5.939935 4.160026 4.080799 3.413743 6.228044 0.965201 2.731933 3.193123 4.404631 3.692078 1.746442 5.027025 6.185870 5.640249 0.000000 4.595410 3.965048 5.485572 5.546250 3.945487 3.653920 3.409753 5.550063 1.547305 3.141669 3.700817 3.718560 2.902855 2.240873 4.269925 5.399992 4.833781 0.982841 0.000000 4.598169 4.021598 5.807545 5.126949 4.022260 3.350118 3.931617 4.508409 3.189010 4.275391 4.910482 2.779210 1.815969 3.599133 3.085316 4.103431 3.540870 2.758664 1.778686 0.000000 5.531991 4.932050 6.764449 5.971469 4.941144 4.201386 4.858355 5.128556 3.729515 5.133218 5.797583 3.389135 2.426995 4.406756 3.636856 4.577169 4.013064 3.331724 2.382227 0.965511 0.000000 4.265188 3.506411 5.519548 4.682883 4.008176 3.399213 4.068121 3.959173 3.440924 4.583444 5.075646 2.953629 2.134609 3.964065 2.969035 3.553707 2.832903 3.237569 2.308850 0.983342 1.558186 0.000000 3.770659 2.800227 5.005254 3.893876 4.140373 3.734004 4.473836 3.091416 4.425228 5.265301 5.508191 3.616022 3.191662 4.836647 3.199642 2.829479 1.884683 4.467448 3.711933 2.745717 3.266511 1.783935 0.000000 2.940825 1.848630 4.094207 3.241890 3.497562 3.309728 3.815618 2.960255 4.149060 4.631674 4.759305 3.592916 3.292446 4.308406 3.270833 3.007128 2.203164 4.225415 3.622426 3.055251 3.774456 2.216470 0.972811 0.000000 4.466632 3.333559 5.589371 4.580537 4.993642 4.665706 5.277322 3.799239 4.746578 5.964322 6.111911 4.575876 4.111974 5.480228 4.132913 3.534678 2.563807 4.958392 4.255674 3.407572 3.787976 2.430114 0.965594 1.547422 0.000000 3.633798 3.626769 2.881236 4.960674 3.834156 4.740465 3.213383 6.570601 4.475464 2.767531 1.803062 6.136177 6.113391 3.244444 6.525711 7.165505 6.869742 4.582515 5.084970 6.222638 7.139475 6.155506 6.124949 5.230196 6.559463 0.000000 4.339136 4.511318 3.394072 5.607258 4.458169 5.407457 3.829477 7.325263 5.248097 3.286839 2.350485 6.838080 6.875684 3.885087 7.270062 7.962013 7.728908 5.311751 5.882504 7.073671 7.986326 7.060464 7.066607 6.167475 7.517224 0.965651 0.000000 2.882540 3.081410 1.950467 4.129645 3.306217 4.276672 2.925659 5.861799 4.881795 2.950617 2.134550 5.735977 5.835384 3.525378 6.027478 6.535488 6.315555 4.922852 5.260595 6.149249 7.099640 5.994974 5.774509 4.839869 6.247570 0.970582 1.537349 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5936,-1.4888,-.0015;-.3066,-.7701,-1.1885;-1.8944,-2.0162,-.0953;.3457,-2.5154,.1715;-.5399,-.5919,1.1818;.4018,-.2543,1.4389;-1.1839,.2304,1.1263;2.3312,-2.1273,.1492;-.8699,3.3926,-1.1455;-2.1091,1.3685,1.0194;-2.7883,1.0311,.3943;1.7779,.2585,1.8107;1.8698,1.0871,1.2918;-1.6246,2.0857,.5432;2.3666,-.3784,1.3479;3.1179,-1.5618,.1656;2.9849,-.965,-.5963;-.6529,3.3277,-.2072;.2799,3.0193,-.1797;1.9223,2.36,-.0022;2.6548,2.989,.0047;2.1121,1.7268,-.7302;2.2184,.2871,-1.7782;1.3193,-.082,-1.7365;2.4299,.3643,-2.7172;-3.8091,.0449,-.7176;-4.6938,-.1162,-.3656;-3.3281,-.7875,-.5842; 0.6162004 0.4939298 0.3498526 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 NBasis= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558678139451 -936.558678139 1 9.335142136696e+02 -4.107411519058e+03 1.293606851025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8204 158.54 0.0380 0.000 56 57 0.65645 56 58 0.19538 56 59 -0.10045 -936.271283683 2 Singlet-A 7.8554 157.83 0.0430 0.000 55 57 0.65500 55 59 0.19213 3 Singlet-A 7.9729 155.51 0.0355 0.000 53 57 -0.17933 53 58 -0.15010 54 57 0.62481 55 57 -0.10639 4 Singlet-A 8.0213 154.57 0.0218 0.000 50 57 -0.12049 52 57 0.14261 52 58 -0.19200 53 57 0.58742 54 57 0.13706 54 58 -0.18051 5 Singlet-A 8.0678 153.68 0.0385 0.000 50 57 0.19510 52 57 0.59256 53 57 -0.10721 53 58 -0.15303 54 57 -0.16634 6 Singlet-A 8.1722 151.71 0.1601 0.000 50 57 0.61254 50 58 0.17007 52 57 -0.18592 53 57 0.16837 7 Singlet-A 8.1981 151.24 0.0567 0.000 51 57 0.65469 52 57 -0.10135 52 58 -0.10477 8 Singlet-A 8.6031 144.12 0.0182 0.000 56 57 -0.22694 56 58 0.58730 56 59 -0.27878 9 Singlet-A 8.6681 143.03 0.0078 0.000 52 57 0.14542 52 58 0.16445 53 57 0.13711 53 58 0.22000 54 57 0.12790 54 58 0.42074 55 58 -0.41391 10 Singlet-A 8.6726 142.96 0.0076 0.000 51 57 0.11612 51 58 0.10752 52 57 0.16487 52 58 0.23448 53 57 0.14861 53 58 0.21002 54 58 0.18838 55 58 0.51979 11 Singlet-A 8.7410 141.84 0.0015 0.000 52 58 0.11604 55 59 -0.10501 56 58 0.30475 56 59 0.59156 12 Singlet-A 8.7549 141.62 0.0136 0.000 54 58 0.10565 55 57 -0.21911 55 59 0.60112 55 61 0.13278 55 62 -0.10953 56 59 0.11919 13 Singlet-A 8.8101 140.73 0.0099 0.000 51 57 -0.15427 51 58 -0.13968 52 58 -0.32081 53 58 -0.25616 54 58 0.45198 55 58 0.16324 55 59 -0.15094 14 Singlet-A 8.8701 139.78 0.0046 0.000 52 58 -0.42450 53 57 -0.14999 53 58 0.45010 54 59 -0.19676 15 Singlet-A 8.9329 138.80 0.0051 0.000 51 58 0.27094 52 58 -0.17343 53 58 0.12734 54 57 -0.10642 54 59 0.56240 16 Singlet-A 8.9551 138.45 0.0007 0.000 51 58 0.54833 52 59 0.15990 53 58 -0.13472 53 59 -0.15381 54 59 -0.27942 17 Singlet-A 9.0001 137.76 0.0166 0.000 50 58 -0.16885 52 59 0.13854 53 59 -0.18466 56 59 0.10406 56 60 0.60965 18 Singlet-A 9.0202 137.45 0.0186 0.000 50 57 -0.10355 50 58 0.24559 51 58 0.21593 52 59 -0.30112 53 59 0.40888 56 60 0.27775 19 Singlet-A 9.0415 137.13 0.0202 0.000 50 57 -0.16340 50 58 0.49468 51 59 -0.19738 52 59 0.35624 54 59 0.11437 20 Singlet-A 9.0688 136.72 0.0036 0.000 50 58 -0.26924 51 59 -0.17507 52 59 0.39521 53 59 0.43606 PT4928S Fri May 5 12:11:25 2023 -24.65616 -24.65605 -24.65605 -19.16123 -19.14119 -19.13512 -19.13413 -19.12796 -19.12591 -19.12555 -19.12423 -6.87461 -1.21321 -1.17001 -1.16804 -1.06204 -1.03502 -1.02603 -1.02280 -1.01929 -1.01370 -1.00404 -1.00310 -0.59742 -0.57924 -0.55728 -0.54804 -0.54455 -0.53829 -0.53517 -0.53271 -0.53115 -0.52541 -0.51286 -0.50381 -0.43987 -0.43433 -0.43307 -0.43137 -0.41909 -0.41788 -0.41075 -0.40458 -0.40312 -0.39888 -0.38720 -0.38230 -0.38099 -0.37208 -0.33755 -0.33557 -0.33164 -0.33100 -0.32787 -0.32329 -0.32147 -0.00477 0.01745 0.02408 0.03410 0.06089 0.06309 0.07599 0.08537 0.09946 0.10529 0.11499 0.12024 0.12831 0.13876 0.13921 0.14551 0.15418 0.15994 0.16287 0.16723 0.16836 0.17087 0.18479 0.18829 0.19433 0.19917 0.20309 0.21048 0.21958 0.22264 0.22878 0.23620 0.23913 0.24205 0.24696 0.25119 0.25457 0.26175 0.26562 0.26820 0.27561 0.27976 0.28518 0.28736 0.29103 0.29600 0.29824 0.30746 0.31153 0.32195 0.33162 0.34252 0.34619 0.36092 0.36316 0.37508 0.38797 0.39874 0.42852 0.43095 0.44686 0.46005 0.46425 0.47155 0.48653 0.49737 0.50647 0.51646 0.52349 0.52971 0.53734 0.54269 0.55208 0.55968 0.57427 0.58596 0.59167 0.59635 0.61380 0.62856 0.63813 0.64174 0.65027 0.65660 0.67772 0.69560 0.70731 0.78469 0.93329 0.95137 0.95972 0.96344 0.97193 0.98225 0.98767 0.99675 1.01083 1.01285 1.01722 1.03102 1.03448 1.04016 1.05941 1.07059 1.07575 1.08335 1.08676 1.09127 1.10758 1.11980 1.12343 1.13945 1.15277 1.17095 1.24099 1.25117 1.25663 1.27658 1.27840 1.28754 1.29626 1.30688 1.31385 1.32414 1.32822 1.33374 1.33719 1.35823 1.36772 1.37378 1.38113 1.38540 1.39571 1.39966 1.41364 1.42376 1.43270 1.44728 1.44969 1.46431 1.48397 1.49510 1.49746 1.52676 1.55274 1.56092 1.56236 1.58016 1.59201 1.59746 1.61494 1.63060 1.64740 1.66269 1.67360 1.69227 1.70563 1.71342 1.74458 1.74867 1.77015 1.80171 1.82478 1.85365 1.87303 1.97908 1.99890 2.01918 2.02778 2.03731 2.04903 2.09776 2.10853 2.14769 2.19216 2.23016 2.24679 2.26878 2.27469 2.29960 2.30964 2.34512 2.35405 2.38072 2.38314 2.41700 2.43105 2.49050 2.54955 2.56819 2.59018 2.62039 2.65966 2.68365 2.69787 2.70870 2.71651 2.73601 2.77268 2.79100 2.81042 2.83002 2.90532 2.94471 3.06600 3.08364 3.08658 3.10323 3.11213 3.11616 3.12925 3.14398 3.15038 3.15640 3.16214 3.17064 3.18600 3.19461 3.23312 3.27013 3.30301 3.30651 3.32216 3.33099 3.33285 3.33777 3.35538 3.46472 3.59806 3.66106 3.69610 3.70086 3.71050 3.72817 3.73863 3.77644 3.79431 3.80499 3.81632 3.82531 3.83264 3.84138 3.87893 3.89173 3.90147 3.90754 3.91658 3.92853 3.93128 3.93701 3.94651 3.95033 3.96794 4.08174 4.23591 4.24545 4.38485 4.64543 4.65861 4.99160 5.00484 5.00766 5.02910 5.03528 5.03921 5.06165 5.10844 5.35541 5.36864 5.39993 5.40315 5.42357 5.45956 5.47114 5.56184 5.62320 5.63547 5.65105 5.66528 5.68556 5.71225 5.71575 5.79820 6.30641 6.32644 6.37059 6.40370 6.43336 6.45202 6.49435 6.63685 6.66767 14.54630 49.87118 49.88385 49.89743 49.90586 49.91671 49.93091 49.95650 49.97899 66.82203 66.84157 66.84932 1-A. Mulliken charges: 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961146 -0.405984 -0.412878 -0.424566 -0.928409 0.603558 0.585133 0.313585 0.310412 -0.854583 0.417225 -0.765236 0.382957 0.462553 0.358598 -0.660360 0.357328 -0.724891 0.413914 -0.739730 0.344608 0.410294 -0.666373 0.313640 0.357075 -0.667033 0.327193 0.330826 -0.00000 2.0069 5.7073 -6.4801 8.8653 -65.1684 -83.8956 -75.1794 16.9902 -11.8510 -8.5525 9.5794 -9.1478 -0.4316 16.9902 -11.8510 -8.5525 -94.6705 23.1106 -57.8135 32.2758 38.7431 -26.5518 26.9717 5.4689 -28.7552 5.6349 -1541.5967 -1490.0943 -460.3479 268.7760 -112.2737 128.7287 -75.0540 -106.2254 -35.2708 -518.6965 -414.2442 -289.2234 -14.7501 25.3565 13.8507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-094 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586781 RMSD=2.013e-09 PG=C01 [X(B1F3H16O8)] 0 0.6895519821 -1.3874069453 0.5681112098 0 0.2988345435 -1.1373745113 -0.7708042384 0 0.1239567931 -2.6064297264 0.9842353784 0 2.0883049374 -1.435608683 0.654029104 0 0.195356232 -0.3142209886 1.4688773294 0 0.6506099458 0.605702317 1.3526735921 0 -0.8413164777 -0.177262451 1.4443921348 0 3.2294228073 0.0796054165 -0.0496135931 0 -3.0032163316 1.3789496212 -1.4128046391 0 -2.3025728661 -0.0198732375 1.3928199048 0 -2.6000411478 -0.9051723736 1.0867933704 0 1.3019134422 1.9618426939 1.1753637512 0 0.7483347525 2.4029638223 0.4948080938 0 -2.4955700286 0.6085765556 0.6555576622 0 2.128966981 1.7316112629 0.6964127593 0 3.3963264443 0.9715694968 -0.3893302967 0 2.8251718136 1.0243095735 -1.1801987182 0 -2.7294164731 1.8076210874 -0.5925074061 0 -1.8478960286 2.1962256851 -0.7871477413 0 -0.2044496156 2.8467974588 -0.9860553685 0 -0.1212402 3.7447094494 -1.33107937 0 0.3150941139 2.2716621875 -1.5912451151 0 1.3126265503 0.9755083447 -2.3035220318 0 0.9331938136 0.1680075968 -1.9157926994 0 1.3352852437 0.8262907816 -3.2572478529 0 -2.7265072495 -2.6263630664 0.5647384065 0 -3.2162604325 -3.1709040434 1.1941021675 0 -1.7927414344 -2.8455502666 0.7132898088 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6896,-1.3874,.5681;.2988,-1.1374,-.7708;.124,-2.6064,.9842;2.0883,-1.4356,.654;.1954,-.3142,1.4689;.6506,.6057,1.3527;-.8413,-.1773,1.4444;3.2294,.0796,-.0496;-3.0032,1.3789,-1.4128;-2.3026,-.0199,1.3928;-2.6,-.9052,1.0868;1.3019,1.9618,1.1754;.7483,2.403,.4948;-2.4956,.6086,.6556;2.129,1.7316,.6964;3.3963,.9716,-.3893;2.8252,1.0243,-1.1802;-2.7294,1.8076,-.5925;-1.8479,2.1962,-.7871;-.2044,2.8468,-.9861;-.1212,3.7447,-1.3311;.3151,2.2717,-1.5912;1.3126,.9755,-2.3035;.9332,.168,-1.9158;1.3353,.8263,-3.2572;-2.7265,-2.6264,.5647;-3.2163,-3.1709,1.1941;-1.7927,-2.8455,.7133; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 943.7501399659 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0298180815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416994 0.000000 1.406796 2.295402 0.000000 1.402218 2.306794 2.310524 0.000000 1.485711 2.388402 2.343970 2.346219 0.000000 2.142321 2.769697 3.275806 2.592686 1.032966 0.000000 2.139130 2.669991 2.654120 3.284934 1.045967 1.687392 0.000000 2.997441 3.254152 4.234093 2.023150 3.415622 2.982191 4.343841 0.000000 5.021284 4.200904 5.604307 6.173907 4.626206 4.647174 3.906300 6.510943 0.000000 3.391623 3.563341 3.570051 4.672251 2.516361 3.018981 1.470613 5.717822 3.212341 0.000000 3.364967 3.450807 3.213248 4.738063 2.882613 3.594463 1.936709 6.020287 3.409949 0.982799 0.000000 3.458499 3.794586 4.721570 3.526029 2.547761 1.514844 3.039997 2.959507 5.056928 4.119078 4.842816 0.000000 3.791535 3.786531 5.071825 4.068846 2.938995 1.993899 3.175889 3.442410 4.331481 3.998075 4.744031 0.981933 0.000000 3.759867 3.590481 4.160074 5.019024 2.958738 3.222488 1.994081 5.792462 2.264796 0.987802 1.577439 4.064777 3.710604 0.000000 3.437536 3.705832 4.787641 3.167765 2.919072 1.970758 3.609135 2.120538 5.559899 4.815727 5.428494 0.983066 1.548388 4.759120 0.000000 3.715924 3.766646 5.039560 2.931557 3.918214 3.272216 4.758148 0.968950 6.493659 6.052807 6.454264 2.795617 3.137268 5.994831 1.833767 0.000000 3.665220 3.350054 5.016334 3.155719 3.965501 3.364431 4.666411 1.527779 5.843799 5.831338 6.188303 2.957695 3.003263 5.643858 2.122887 0.976971 0.000000 4.821264 4.227895 5.487413 5.939935 4.160026 4.080799 3.413743 6.228044 0.965201 2.731933 3.193123 4.404631 3.692078 1.746442 5.027025 6.185870 5.640249 0.000000 4.595410 3.965048 5.485572 5.546250 3.945487 3.653920 3.409753 5.550063 1.547305 3.141669 3.700817 3.718560 2.902855 2.240873 4.269925 5.399992 4.833781 0.982841 0.000000 4.598169 4.021598 5.807545 5.126949 4.022260 3.350118 3.931617 4.508409 3.189010 4.275391 4.910482 2.779210 1.815969 3.599133 3.085316 4.103431 3.540870 2.758664 1.778686 0.000000 5.531991 4.932050 6.764449 5.971469 4.941144 4.201386 4.858355 5.128556 3.729515 5.133218 5.797583 3.389135 2.426995 4.406756 3.636856 4.577169 4.013064 3.331724 2.382227 0.965511 0.000000 4.265188 3.506411 5.519548 4.682883 4.008176 3.399213 4.068121 3.959173 3.440924 4.583444 5.075646 2.953629 2.134609 3.964065 2.969035 3.553707 2.832903 3.237569 2.308850 0.983342 1.558186 0.000000 3.770659 2.800227 5.005254 3.893876 4.140373 3.734004 4.473836 3.091416 4.425228 5.265301 5.508191 3.616022 3.191662 4.836647 3.199642 2.829479 1.884683 4.467448 3.711933 2.745717 3.266511 1.783935 0.000000 2.940825 1.848630 4.094207 3.241890 3.497562 3.309728 3.815618 2.960255 4.149060 4.631674 4.759305 3.592916 3.292446 4.308406 3.270833 3.007128 2.203164 4.225415 3.622426 3.055251 3.774456 2.216470 0.972811 0.000000 4.466632 3.333559 5.589371 4.580537 4.993642 4.665706 5.277322 3.799239 4.746578 5.964322 6.111911 4.575876 4.111974 5.480228 4.132913 3.534678 2.563807 4.958392 4.255674 3.407572 3.787976 2.430114 0.965594 1.547422 0.000000 3.633798 3.626769 2.881236 4.960674 3.834156 4.740465 3.213383 6.570601 4.475464 2.767531 1.803062 6.136177 6.113391 3.244444 6.525711 7.165505 6.869742 4.582515 5.084970 6.222638 7.139475 6.155506 6.124949 5.230196 6.559463 0.000000 4.339136 4.511318 3.394072 5.607258 4.458169 5.407457 3.829477 7.325263 5.248097 3.286839 2.350485 6.838080 6.875684 3.885087 7.270062 7.962013 7.728908 5.311751 5.882504 7.073671 7.986326 7.060464 7.066607 6.167475 7.517224 0.965651 0.000000 2.882540 3.081410 1.950467 4.129645 3.306217 4.276672 2.925659 5.861799 4.881795 2.950617 2.134550 5.735977 5.835384 3.525378 6.027478 6.535488 6.315555 4.922852 5.260595 6.149249 7.099640 5.994974 5.774509 4.839869 6.247570 0.970582 1.537349 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5936,-1.4888,-.0015;-.3066,-.7701,-1.1885;-1.8944,-2.0162,-.0953;.3457,-2.5154,.1715;-.5399,-.5919,1.1818;.4018,-.2543,1.4389;-1.1839,.2304,1.1263;2.3312,-2.1273,.1492;-.8699,3.3926,-1.1455;-2.1091,1.3685,1.0194;-2.7883,1.0311,.3943;1.7779,.2585,1.8107;1.8698,1.0871,1.2918;-1.6246,2.0857,.5432;2.3666,-.3784,1.3479;3.1179,-1.5618,.1656;2.9849,-.965,-.5963;-.6529,3.3277,-.2072;.2799,3.0193,-.1797;1.9223,2.36,-.0022;2.6548,2.989,.0047;2.1121,1.7268,-.7302;2.2184,.2871,-1.7782;1.3193,-.082,-1.7365;2.4299,.3643,-2.7172;-3.8091,.0449,-.7176;-4.6938,-.1162,-.3656;-3.3281,-.7875,-.5842; 0.6162004 0.4939298 0.3498526 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 NBasis= 612 RedAO= T EigKep= 4.17D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564849545486 -936.602351722543 -0.037502177056 -936.602522514176 -0.000170791634 -936.602678416625 -0.000155902448 -936.602688404275 -0.000009987651 -936.602689285770 -0.000000881494 -936.602689319484 -0.000000033715 -936.602689330344 -0.000000010860 -936.602689330299 0.000000000045 -936.602689330416 -0.000000000117 -936.602689330 10 9.333940844798e+02 -4.107712604626e+03 1.293984054591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. Fock matrices will be formed incrementally for 20 cycles. 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50.04208 50.05687 50.06146 50.08332 50.13474 66.98748 67.06664 67.06958 1-A. 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