Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 6Agua-BF3 CONF16 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7657,-.1651,.2314;1.707,-1.1764,.3359;-.3238,-.4301,1.0575;1.3237,1.0735,.53;.3064,-.0999,-1.2098;-.3829,.6467,-1.4177;.0115,-.987,-1.6167;-2.0766,1.2771,1.2304;.8496,-3.0557,.4425;.6914,2.685,1.2517;-.407,-2.371,-2.1151;.1715,-2.7241,-2.7945;-1.3707,1.7087,-1.6251;-1.781,1.9102,-.7367;-.2991,-2.9541,-1.3274;-.9783,2.5283,-1.9348;.1008,-3.6199,.2124;-.5857,-3.3615,.833;-2.1917,2.1436,.8296;-1.4591,2.6826,1.1951;.1158,3.3807,1.5961;.3307,3.4554,2.5274; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212271/Gau-3693.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212271/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF16/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 6Agua-BF3 CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 17 19 20 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 14 16 19 17 18 20 21 22 1.3855 1.3927 1.3909 1.514 1.8755 1.0372 1.0195 1.4652 1.5295 0.9617 0.9653 0.9664 0.9596 0.986 0.9991 0.9601 1.636 1.7246 0.9608 0.9803 1.7686 0.9587 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 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 15 8 8 14 10 10 20 1 1 1 1 1 1 4 5 5 5 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 15 18 18 14 20 20 20 22 22 110.3586 111.1716 108.0151 110.8574 109.6027 106.7184 135.4327 115.0511 115.4813 110.7382 163.0359 113.4935 104.1723 106.3838 107.2904 112.8836 106.4148 99.616 104.0666 107.8886 103.9072 104.5169 104.3494 99.5225 105.5867 116.7861 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 19 5 5 13 11 19 6 7 14 15 20 6 7 14 15 20 13 11 19 17 21 13 11 19 17 21 8 9 1 1 1 8 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6456 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 175.3588 169.9907 165.4994 166.1469 179.2219 179.0249 176.7373 182.7381 174.9206 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 4 4 7 7 12 12 6 6 16 16 8 8 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 11 11 11 11 13 13 13 13 19 19 19 19 4 4 4 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 21 17 17 17 17 19 19 19 19 21 21 21 21 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 20 22 9 18 9 18 8 20 8 20 10 22 10 22 -150.5593 -27.4111 91.8842 -178.1344 50.8903 61.5902 -69.3851 -58.5157 170.509 -7.7687 -112.1357 2.366 115.7433 -129.755 -21.941 94.355 110.3371 -133.367 -8.7774 112.6352 -33.7227 72.6056 83.2606 -170.4111 -29.7543 78.0194 -148.1344 -40.3606 53.2098 -57.599 -52.4755 -163.2843 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 302 A 292 A 456 302 675.8524775455 22 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= 292 RedAO= T EigKep= 2.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00099 0.00167 0.00241 0.00411 0.00582 0.00849 0.01017 0.01231 0.01449 0.01789 0.01998 0.02129 0.02344 0.02603 0.03074 0.03437 0.04052 0.04577 0.05195 0.05663 0.06016 0.06437 0.06864 0.07084 0.07567 0.08009 0.08254 0.08726 0.08995 0.10057 0.10602 0.11361 0.11588 0.12354 0.12688 0.13847 0.14543 0.15183 0.16690 0.18923 0.20769 0.24482 0.30405 0.35878 0.40575 0.42827 0.44027 0.46096 0.47300 0.49940 0.50641 0.53393 0.55395 0.55438 0.55539 0.55692 0.55866 0.59203 1.17903 -2.64385644e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.63709 2.65496 2.63783 2.86796 3.48684 1.93879 1.91284 2.86177 2.97089 1.82779 1.83649 1.83512 1.81774 1.86532 1.88593 1.81817 3.16036 3.27445 1.81875 1.84831 3.45131 1.81654 1.92245 1.96020 1.87178 1.93365 1.90562 1.86764 2.29042 1.99279 1.99039 1.93841 2.81679 2.08825 1.85603 1.86917 1.85669 2.05696 1.86889 1.74584 1.84566 2.07016 1.79673 1.81184 1.83139 1.77490 1.85999 2.24769 3.05327 3.04063 2.90510 2.85810 2.79399 3.15372 3.10417 3.14087 3.19860 2.99496 -2.52561 -0.36759 1.70808 3.11830 0.86383 1.03556 -1.21891 -1.05817 2.97055 -0.55366 -2.17437 -0.07308 1.85344 -2.32846 -0.38844 1.69589 1.85803 -2.34082 0.29216 2.67975 -0.31603 1.61832 1.87205 -2.47679 -0.40600 1.45431 -2.56956 -0.70924 0.71484 -1.36350 -1.09512 3.10973 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 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 0.00000 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 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00005 -0.00003 0.00018 0.00001 -0.00004 -0.00004 0.00017 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00008 0.00000 0.00000 -0.00009 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00004 0.00001 0.00019 0.00002 0.00002 -0.00000 -0.00035 -0.00011 -0.00006 0.00001 0.00001 -0.00014 0.00001 -0.00000 0.00001 0.00003 0.00006 -0.00001 0.00014 0.00010 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 0.00007 0.00005 -0.00002 -0.00003 0.00008 0.00008 0.00024 0.00058 0.00058 0.00054 0.00019 0.00015 0.00023 0.00019 0.00024 0.00020 -0.00036 0.00006 -0.00006 0.00003 -0.00009 -0.00005 -0.00013 -0.00002 -0.00009 -0.00044 -0.00039 0.00009 0.00013 -0.00008 -0.00004 -0.00006 -0.00002 0.00008 0.00013 0.00040 0.00033 0.00030 0.00023 -0.00003 0.00002 -0.00001 0.00007 0.00007 -0.00000 -0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00006 0.00001 0.00002 0.00003 -0.00003 -0.00000 -0.00004 0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00005 -0.00004 -0.00010 -0.00002 -0.00002 0.00001 -0.00002 -0.00007 -0.00000 0.00006 -0.00015 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00006 0.00004 0.00003 0.00013 -0.00005 0.00001 -0.00007 0.00000 -0.00008 -0.00003 0.00002 0.00007 0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00004 0.00013 0.00002 0.00012 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00004 0.00010 0.00010 0.00003 0.00002 0.00003 0.00000 0.00003 0.00000 -0.00015 -0.00016 -0.00000 -0.00001 -0.00006 0.00010 -0.00005 0.00004 0.00025 0.00001 -0.00004 -0.00004 0.00022 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00007 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00007 -0.00001 -0.00000 -0.00008 0.00002 0.00020 0.00005 0.00002 -0.00000 -0.00040 -0.00014 -0.00017 -0.00000 -0.00000 -0.00013 -0.00001 -0.00007 0.00001 0.00010 -0.00009 -0.00001 0.00022 0.00012 -0.00000 -0.00000 -0.00013 -0.00004 0.00002 0.00020 0.00000 -0.00001 -0.00010 0.00008 0.00001 0.00021 0.00060 0.00065 0.00057 0.00017 0.00011 0.00022 0.00016 0.00025 0.00019 -0.00040 0.00019 -0.00004 0.00015 -0.00008 -0.00002 -0.00013 0.00000 -0.00011 -0.00042 -0.00034 0.00019 0.00023 -0.00005 -0.00002 -0.00003 -0.00001 0.00012 0.00013 0.00025 0.00017 0.00030 0.00022 2.63703 2.65506 2.63777 2.86800 3.48709 1.93880 1.91280 2.86174 2.97111 1.82780 1.83650 1.83512 1.81775 1.86533 1.88594 1.81818 3.16041 3.27452 1.81876 1.84831 3.45129 1.81655 1.92245 1.96027 1.87176 1.93365 1.90554 1.86765 2.29063 1.99284 1.99041 1.93840 2.81639 2.08811 1.85587 1.86917 1.85668 2.05683 1.86888 1.74577 1.84567 2.07026 1.79664 1.81182 1.83161 1.77502 1.85999 2.24769 3.05315 3.04059 2.90511 2.85830 2.79400 3.15371 3.10407 3.14095 3.19861 2.99517 -2.52501 -0.36693 1.70865 3.11846 0.86394 1.03578 -1.21875 -1.05792 2.97074 -0.55406 -2.17418 -0.07313 1.85359 -2.32854 -0.38846 1.69575 1.85803 -2.34093 0.29174 2.67940 -0.31584 1.61854 1.87200 -2.47680 -0.40603 1.45430 -2.56944 -0.70910 0.71508 -1.36333 -1.09482 3.10995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001559 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.321908e-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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 17 19 20 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 14 16 19 17 18 20 21 22 1.3955 1.4049 1.3959 1.5177 1.8452 1.026 1.0122 1.5144 1.5721 0.9672 0.9718 0.9711 0.9619 0.9871 0.998 0.9621 1.6724 1.7328 0.9624 0.9781 1.8264 0.9613 -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 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 15 8 8 14 10 10 20 1 1 1 1 1 1 4 5 5 5 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 15 18 18 14 20 20 20 22 22 110.1485 112.3113 107.2449 110.7899 109.1839 107.0077 131.2315 114.1783 114.0412 111.0626 161.3903 119.6481 106.3428 107.0955 106.3803 117.855 107.0796 100.0294 105.7485 118.6116 102.9452 103.8106 104.9309 101.6945 106.5696 128.7831 -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 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 5 13 11 19 5 5 13 11 6 7 14 15 20 6 7 14 15 13 11 19 17 21 13 11 19 17 8 9 1 1 1 8 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.9396 -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 = 0.0 174.2153 166.4498 163.757 160.0841 180.6947 177.8558 179.9588 183.2663 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 4 4 7 7 12 12 6 6 16 16 8 8 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 11 11 11 11 13 13 13 13 19 19 19 4 4 4 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 21 17 17 17 17 19 19 19 19 21 21 21 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 20 22 9 18 9 18 8 20 8 20 10 22 10 -144.707 -21.0611 97.8657 178.6653 49.4937 59.333 -69.8385 -60.6286 170.1999 -31.7223 -124.5822 -4.1874 106.1944 -133.4108 -22.2562 97.1672 106.4572 -134.1194 16.7395 153.5381 -18.1071 92.7227 107.2607 -141.9094 -23.2623 83.3261 -147.2248 -40.6364 40.957 -78.1228 -62.7457 -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) -0.0214555053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7657,-.1651,.2315;1.707,-1.1763,.3359;-.3238,-.4301,1.0575;1.3237,1.0735,.53;.3064,-.0999,-1.2098;-.3829,.6467,-1.4177;.0115,-.987,-1.6167;-2.0766,1.2771,1.2304;.8495,-3.0557,.4426;.6914,2.685,1.2517;-.407,-2.371,-2.1151;.1715,-2.7241,-2.7945;-1.3707,1.7087,-1.6251;-1.781,1.9102,-.7367;-.2991,-2.9541,-1.3274;-.9783,2.5283,-1.9349;.1008,-3.6199,.2124;-.5857,-3.3615,.833;-2.1917,2.1436,.8296;-1.4591,2.6826,1.1951;.1158,3.3807,1.5961;.3307,3.4554,2.5274; 0.000000 1.385536 0.000000 1.392704 2.280780 0.000000 1.390902 2.290490 2.292079 0.000000 1.514021 2.347229 2.376284 2.332048 0.000000 2.167426 3.281163 2.699924 2.624497 1.037154 0.000000 2.158663 2.592881 2.752072 3.251992 1.019521 1.692323 0.000000 3.340122 4.597347 2.452926 3.477726 3.678190 3.205994 4.194297 0.000000 2.899558 2.068522 2.940860 4.157278 3.429596 4.322865 3.036868 5.287375 0.000000 3.028073 4.096341 3.282105 1.875533 3.736638 3.526225 4.708818 3.105578 5.799595 0.000000 3.427515 3.450199 3.720164 4.675127 2.546913 3.097364 1.529480 5.223852 2.930780 6.172945 0.000000 4.007244 3.814801 4.510615 5.177008 3.068553 3.683071 2.104858 6.104343 3.323923 6.774955 0.959635 0.000000 3.394390 4.652013 3.587049 3.508248 2.501219 1.465155 3.029380 2.972932 5.648386 3.671708 4.220531 4.836856 0.000000 3.424887 4.779516 3.289360 3.456035 2.936249 2.003754 3.518691 2.087497 5.742035 3.266042 4.702853 5.433535 0.999101 0.000000 3.367851 3.154585 3.472590 4.722813 2.920112 3.602909 2.012437 5.254034 2.112434 6.279498 0.985975 1.557826 4.793610 5.119240 0.000000 3.871493 5.107963 4.258510 3.673008 3.013875 2.040199 3.665777 3.576410 6.338316 3.600906 4.935812 5.445020 0.960076 1.569100 5.557620 0.000000 3.518287 2.926831 3.327033 4.860508 3.802042 4.592942 3.207209 5.455081 0.965345 6.417201 2.689818 3.138374 5.825445 5.918132 1.724610 6.601194 0.000000 3.522107 3.206050 2.951607 4.838084 3.950540 4.601329 3.463538 4.888488 1.518501 6.194048 3.115160 3.760109 5.689043 5.628821 2.217051 6.519574 0.960782 0.000000 3.799237 5.144549 3.188313 3.686928 3.928494 3.250104 4.543072 0.961656 6.035936 2.963698 5.677939 6.512590 2.624675 1.636026 5.849957 3.043493 6.233390 5.734636 0.000000 3.740015 5.065009 3.316198 3.282647 4.079567 3.482836 4.851301 1.535681 6.230971 2.151188 6.132242 6.914388 2.984994 2.105337 6.283465 3.170476 6.566676 6.117670 0.980274 0.000000 3.854504 4.988681 3.873724 2.814079 4.474781 4.099552 5.423037 3.060328 6.580017 0.966434 6.865051 7.519900 3.921912 3.346982 6.989192 3.793573 7.136059 6.821422 2.728049 1.768634 0.000000 4.309120 5.305667 4.205530 3.263328 5.158210 4.895089 6.083592 3.496141 6.856426 1.533312 7.486311 8.156856 4.815537 4.183527 7.505878 4.741830 7.447964 7.083882 3.311507 2.361250 0.958717 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2856,-.7481,-.3828;-1.3778,-1.5339,-.7135;-.1349,-.6852,1.0002;.8748,-1.2212,-.9864;-.526,.6424,-.9314;.2449,1.3174,-.7704;-1.4257,1.0584,-.6931;1.8287,.4851,1.8899;-2.9891,-1.2305,.5476;2.7025,-1.203,-.566;-2.8006,1.5777,-.2697;-3.413,1.6797,-1.0014;1.3659,2.2157,-.4827;1.8611,1.8328,.296;-3.1649,.86,.2998;1.9961,2.2696,-1.205;-3.4587,-.6219,1.1316;-2.9334,-.618,1.936;2.5654,.9424,1.474;3.0496,.2401,.9911;3.5515,-1.0228,-.1409;3.8317,-1.8572,.2391; 1.2396951 0.5437634 0.4739768 -24.65469 -24.65122 -24.65068 -19.17076 -19.15912 -19.15798 -19.15282 -19.14930 -19.13718 -6.87086 -1.21436 -1.17052 -1.16632 -1.07621 -1.05712 -1.04811 -1.04279 -1.03747 -1.02220 -0.60250 -0.59961 -0.57347 -0.56642 -0.56598 -0.56453 -0.54845 -0.53807 -0.51593 -0.50787 -0.46038 -0.44645 -0.43259 -0.43090 -0.42162 -0.41862 -0.41174 -0.40572 -0.39796 -0.39076 -0.37902 -0.37007 -0.36004 -0.35254 -0.34770 -0.34240 -0.33145 -0.02018 -0.00473 0.01413 0.02868 0.04198 0.06169 0.07915 0.08462 0.09564 0.11246 0.12069 0.12477 0.13154 0.13667 0.14470 0.15409 0.15915 0.16256 0.16396 0.16700 0.17599 0.17985 0.18203 0.19460 0.20125 0.21224 0.22040 0.22882 0.23849 0.24399 0.24995 0.26034 0.26557 0.26778 0.27261 0.27649 0.28755 0.29306 0.30157 0.30823 0.31770 0.32544 0.33649 0.34326 0.35318 0.36965 0.37203 0.37657 0.38725 0.39671 0.42330 0.42883 0.45618 0.47336 0.48313 0.48704 0.50343 0.50864 0.52362 0.53471 0.53774 0.55326 0.56617 0.56953 0.58496 0.59617 0.60467 0.61678 0.63740 0.65567 0.67439 0.76064 0.91031 0.91581 0.92081 0.94038 0.95273 0.96427 0.96727 0.97635 0.98484 0.98985 1.00070 1.02123 1.02432 1.04730 1.06450 1.07492 1.08535 1.08835 1.09936 1.17896 1.20547 1.20720 1.24066 1.24620 1.25841 1.27156 1.29270 1.31299 1.31607 1.32826 1.35074 1.35896 1.37356 1.37430 1.38235 1.38748 1.40374 1.40976 1.41621 1.42313 1.45021 1.45881 1.45965 1.48874 1.50279 1.53604 1.55557 1.57285 1.58284 1.59871 1.61634 1.63271 1.65758 1.65919 1.67317 1.68772 1.72566 1.75141 1.78113 1.80906 1.87640 1.96843 1.97498 1.98515 1.99303 2.00508 2.00806 2.02064 2.07857 2.11406 2.13223 2.21125 2.26408 2.26919 2.29424 2.32790 2.34370 2.36668 2.36864 2.40628 2.52666 2.55438 2.58917 2.60121 2.63496 2.64158 2.67862 2.70578 2.71610 2.78905 2.80840 2.85370 3.07378 3.07611 3.08659 3.09901 3.11382 3.12395 3.15761 3.16273 3.18629 3.20673 3.23007 3.25326 3.28134 3.29024 3.30535 3.30947 3.32788 3.45386 3.58683 3.64522 3.67843 3.69375 3.71937 3.77736 3.79190 3.79501 3.80428 3.81133 3.82699 3.83512 3.85486 3.85688 3.88250 3.88978 3.89322 3.91003 3.92563 3.96363 3.97570 4.09237 4.26078 4.27519 4.39489 4.64668 4.67159 4.95714 4.96513 4.97714 4.99127 5.00538 5.07177 5.31488 5.36202 5.37031 5.37352 5.39458 5.54891 5.58474 5.62788 5.63186 5.64747 5.65953 5.81613 6.29692 6.33327 6.34412 6.40804 6.42552 6.45971 6.47860 6.58483 6.68420 14.56305 49.84752 49.86139 49.87380 49.88943 49.92501 49.94995 66.82540 66.83191 66.85193 1-A. -0.3436 0.1138 -0.1956 0.4114 -56.9743 -62.6910 -58.1443 -8.0927 0.6515 -9.2954 2.2956 -3.4211 1.1255 -8.0927 0.6515 -9.2954 -6.3369 -26.4500 5.9804 17.2976 -9.4110 -22.5460 -13.4722 4.1843 -7.4581 -7.4623 -1891.0185 -651.3965 -305.6508 -155.4113 105.6166 -32.9899 -31.2989 -34.7666 -22.7161 -329.0944 -342.3616 -150.2483 -79.4390 -3.9459 -11.8903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.1272,.2286;1.5963,-1.2179,.3778;-.4212,-.3145,.999;1.3579,1.0816,.5512;.3566,-.0526,-1.2382;-.2953,.7066,-1.4646;.04,-.9319,-1.6271;-1.9395,1.1103,1.1268;.7697,-2.8951,.5345;.702,2.6073,1.3555;-.4486,-2.3579,-2.0737;-.0412,-2.784,-2.8338;-1.3166,1.8038,-1.6799;-1.7478,1.9647,-.7943;-.3114,-2.9538,-1.2989;-1.0016,2.6549,-1.9995;.1688,-3.5983,.2362;-.495,-3.6853,.9276;-2.1856,1.9938,.8195;-1.5307,2.5807,1.2477;.097,3.3154,1.6302;.4258,3.6462,2.4708; 0.000000 1.395486 0.000000 1.404944 2.296064 0.000000 1.395878 2.318377 2.305324 0.000000 1.517657 2.346567 2.382950 2.343300 0.000000 2.152057 3.267454 2.669758 2.633768 1.025961 0.000000 2.139997 2.554094 2.736777 3.245918 1.012231 1.680376 0.000000 3.084000 4.299217 2.086103 3.347359 3.495378 3.095425 3.958890 0.000000 2.784973 1.876340 2.879822 4.020028 3.375332 4.254747 3.009795 4.871740 0.000000 2.957747 4.048171 3.150471 1.845156 3.731191 3.543997 4.675469 3.044863 5.563711 0.000000 3.418602 3.389847 3.690201 4.688677 2.580819 3.128228 1.572126 4.949164 2.928411 6.142994 0.000000 4.128644 3.930447 4.575245 5.325280 3.188190 3.758168 2.212006 5.869859 3.466295 6.867935 0.961907 0.000000 3.405218 4.674388 3.530604 3.556949 2.537920 1.514385 3.054101 2.957374 5.597847 3.732804 4.269475 4.899643 0.000000 3.406594 4.762914 3.189085 3.497855 2.948708 2.035137 3.504274 2.111196 5.632109 3.322066 4.691404 5.442602 0.997991 0.000000 3.380261 3.076339 3.501153 4.742783 2.977720 3.664225 2.078276 5.005136 2.129192 6.244880 0.987086 1.567749 4.877567 5.148704 0.000000 3.966463 5.234394 4.259656 3.814164 3.123233 2.140239 3.753483 3.610941 6.352994 3.763030 5.043706 5.585674 0.962133 1.576613 5.694246 0.000000 3.517608 2.779142 3.422431 4.838851 3.844592 4.651912 3.255437 5.235342 0.971828 6.328191 2.693625 3.183100 5.921192 5.973408 1.732767 6.743140 0.000000 3.830295 3.280792 3.372360 5.128199 4.314206 5.005143 3.793900 5.012370 1.542229 6.419702 3.282094 3.894408 6.132227 6.037906 2.350742 7.001574 0.962443 0.000000 3.660504 4.981224 2.910954 3.668786 3.858078 3.232225 4.415757 0.967226 5.719812 3.000337 5.506823 6.385336 2.652926 1.672390 5.699027 3.128207 6.095468 5.926357 0.000000 3.677164 4.996433 3.110498 3.328106 4.083664 3.520682 4.803150 1.530958 5.982061 2.235533 6.049187 6.903451 3.036463 2.143932 6.213107 3.290886 6.487782 6.359069 0.978084 0.000000 3.771953 4.936356 3.720655 2.782796 4.431605 4.066634 5.352873 3.043590 6.342226 0.971105 6.797303 7.559738 3.903817 3.332557 6.931791 3.849405 7.053198 7.060748 2.759355 1.826355 0.000000 4.400358 5.423098 4.309339 3.336245 5.238572 4.964671 6.156322 3.719095 6.830505 1.549037 7.580619 8.348884 4.863944 4.267606 7.636331 4.796177 7.585595 7.548482 3.503735 2.541451 0.961272 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2495,-.7118,-.4146;-1.3898,-1.4715,-.679;-.0434,-.6148,.9718;.8848,-1.2199,-1.0498;-.4916,.6752,-.981;.2797,1.3335,-.8247;-1.3779,1.0824,-.71;1.593,.3722,1.8083;-2.8145,-1.2574,.5231;2.6507,-1.2827,-.5185;-2.7721,1.584,-.1845;-3.4385,1.8802,-.8118;1.4357,2.2466,-.4738;1.8852,1.8396,.3189;-3.1642,.8333,.3226;2.1141,2.3896,-1.1409;-3.4637,-.7268,1.0145;-3.2625,-.8644,1.9455;2.3964,.8556,1.5708;2.9593,.1783,1.1452;3.4939,-1.0491,-.097;3.9708,-1.8729,.037; 1.2352668 0.5534058 0.4820405 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -1.35180927e-01 4.47776054e-02 -7.69658424e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002122142 0.000499944 -0.003474003 0.002681197 -0.008421495 -0.001396883 -0.008125473 -0.000438682 0.003776874 0.001256884 0.008858725 0.001585357 -0.001876851 -0.000621311 -0.002978272 0.002753049 -0.002372012 0.001444207 0.001299990 0.002979069 0.002126399 0.000468764 -0.003669089 0.002287143 0.004167119 0.003547366 0.001769230 0.003722217 -0.004322461 -0.001600258 -0.001234915 0.000777619 -0.000285518 0.000939200 -0.001812849 -0.002910565 -0.001102481 -0.000565323 -0.000948189 -0.000642309 0.001253739 -0.000068741 0.000206338 -0.002222131 0.000754057 0.000170643 0.002688457 -0.001690005 -0.001116607 -0.001019519 -0.002925280 -0.002366829 -0.000090400 0.003104132 -0.001778212 0.000652023 -0.001731355 0.000595895 0.001236390 0.001270959 -0.003451226 0.001717655 -0.001460912 0.001311465 0.001344285 0.003351624 0.008858725 0.002733207 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549678164126 -783.549678353090 -0.000000188964 -783.549678350206 0.000000002884 -783.549678357653 -0.000000007447 -783.549678357684 -0.000000000031 -783.549678357696 -0.000000000011 -783.549678358 6 7.811825859680e+02 -3.214203696317e+03 9.720648479010e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT16068.500S Fri Sep 30 01:57:44 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.893747 -0.365486 -0.371156 -0.399196 -0.870371 0.548024 0.529003 0.267802 0.285608 0.321027 -0.685618 0.283050 -0.704366 0.429737 0.413663 0.278598 -0.536183 0.260412 -0.633149 0.394568 -0.619865 0.280151 -0.00000 -24.65997 -24.65944 -24.65507 -19.18067 -19.15529 -19.15177 -19.14932 -19.14314 -19.12824 -6.88045 -1.21740 -1.17628 -1.17004 -1.08129 -1.04962 -1.04049 -1.03461 -1.03239 -1.01385 -0.60790 -0.60579 -0.57309 -0.56303 -0.56137 -0.55943 -0.54637 -0.53137 -0.51727 -0.51183 -0.45854 -0.44533 -0.43331 -0.42848 -0.42140 -0.41698 -0.41235 -0.40661 -0.39788 -0.38720 -0.38307 -0.37336 -0.35729 -0.34891 -0.34497 -0.33619 -0.32350 -0.01613 -0.00102 0.01575 0.03187 0.04313 0.06290 0.08128 0.08735 0.09659 0.11337 0.12373 0.12643 0.13583 0.13988 0.14797 0.15707 0.15897 0.16623 0.17031 0.17289 0.17706 0.18204 0.18989 0.19732 0.20538 0.20591 0.22151 0.22498 0.23539 0.24020 0.25764 0.26185 0.26418 0.26800 0.27304 0.27917 0.28444 0.29048 0.29863 0.30359 0.31630 0.33040 0.33464 0.33666 0.35212 0.36323 0.36814 0.37435 0.39599 0.40666 0.41660 0.43658 0.45598 0.47086 0.48850 0.49253 0.50095 0.50227 0.52430 0.53345 0.54215 0.54906 0.56354 0.57023 0.57707 0.59469 0.60369 0.61491 0.63402 0.65065 0.67506 0.75377 0.91330 0.92190 0.93024 0.94078 0.95325 0.96889 0.97701 0.98918 0.99383 0.99675 1.01109 1.01856 1.03454 1.05454 1.06084 1.06748 1.07825 1.09283 1.09679 1.16437 1.21218 1.22174 1.23774 1.24629 1.26887 1.27699 1.30288 1.30642 1.31656 1.33465 1.34307 1.34946 1.37202 1.37978 1.38114 1.38970 1.39547 1.40985 1.42090 1.42297 1.43890 1.44342 1.46299 1.48430 1.49483 1.52851 1.53810 1.56636 1.58193 1.59445 1.59757 1.62889 1.63475 1.67375 1.69703 1.71860 1.72812 1.75010 1.78847 1.81157 1.85602 1.94028 1.97175 1.99785 2.00102 2.01598 2.02829 2.03690 2.09250 2.10363 2.18432 2.21266 2.24910 2.26572 2.28706 2.30097 2.32688 2.35576 2.38529 2.39571 2.45633 2.50320 2.52986 2.55301 2.64692 2.65537 2.67035 2.68584 2.71003 2.76417 2.80001 2.83201 3.07340 3.07582 3.10114 3.10327 3.11622 3.13346 3.15856 3.16973 3.19300 3.21139 3.22749 3.25704 3.27605 3.28609 3.29760 3.30416 3.33524 3.43593 3.61833 3.65442 3.68781 3.70353 3.71774 3.76479 3.77529 3.79224 3.80565 3.80593 3.82223 3.82742 3.85434 3.86237 3.87571 3.88545 3.89341 3.91568 3.91909 3.95365 3.96858 4.07624 4.23877 4.25866 4.37744 4.63759 4.65880 4.95216 4.96069 4.97098 4.98671 5.01026 5.06331 5.31445 5.35199 5.36084 5.37296 5.41119 5.50941 5.59959 5.62340 5.63215 5.63778 5.64795 5.77028 6.29800 6.33781 6.34292 6.41736 6.42384 6.47046 6.48081 6.59042 6.68500 14.53579 49.84328 49.86032 49.87122 49.88820 49.92510 49.94567 66.81895 66.82690 66.84373 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 B F F F O H H H H H O H O H H H O H O H O H 0.865417 -0.356234 -0.365620 -0.378231 -0.821131 0.534741 0.519557 0.271531 0.293781 0.307250 -0.682231 0.286595 -0.690576 0.404415 0.410362 0.279121 -0.572520 0.267436 -0.601592 0.361041 -0.622024 0.288910 -0.00000 -1.77268103e-01 3.47261050e-02 -1.73115007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4506 0.0883 -0.4400 0.6359 -52.1417 -59.8919 -59.6136 -8.9212 -4.1286 -9.9003 5.0740 -2.6762 -2.3978 -8.9212 -4.1286 -9.9003 5.8693 -21.3092 5.2426 16.4580 -4.9016 -14.3252 -21.1402 -0.4813 -10.2581 -0.1834 -1702.6517 -636.5438 -320.4206 -195.0334 23.8610 -41.7154 -34.5270 -58.6203 -29.3729 -285.7870 -320.9272 -150.1611 -78.6033 -12.3897 1.2412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5496784 4.477E-9 1.026E-5 -10.8066544,4.0433962,6.7632583,4.5813991,-1.041038,2.6014267 C01 [X(B1F3H12O6)] 0.1404239 -0.1161566 -0.1714277 0.000037467 -0.000004502 0.000023334 -0.000001683 0.000006154 -0.000009063 -0.000017139 0.000000918 0.000004282 -0.000005841 -0.000001315 -0.000003837 -0.000014714 -0.000000539 -0.000018657 -0.000001130 0.000003938 -0.000006368 0.000008335 -0.000002060 0.000001768 0.000007891 -0.000011498 -0.000005724 0.000011037 0.000017361 -0.000003450 0.000012953 0.000000716 0.000003941 -0.000017204 0.000002774 -0.000012595 0.000004545 0.000001538 -0.000006849 -0.000002171 -0.000012342 -0.000005022 -0.000005960 -0.000007140 0.000008753 0.000011138 0.000000353 0.000018890 0.000000723 0.000007563 -0.000000935 -0.000011273 -0.000016798 -0.000011918 -0.000000770 -0.000004600 0.000007821 -0.000006676 0.000016770 0.000004924 0.000000658 -0.000000539 0.000011734 -0.000013711 0.000000461 -0.000010398 0.000003524 0.000002788 0.000009369 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.1271,.2286;1.5963,-1.2179,.3778;-.4211,-.3145,.9989;1.3578,1.0816,.5512;.3566,-.0526,-1.2382;-.2953,.7066,-1.4646;.04,-.9319,-1.6271;-1.9395,1.1103,1.1268;.7697,-2.8951,.5345;.702,2.6073,1.3555;-.4486,-2.3579,-2.0737;-.0412,-2.784,-2.8338;-1.3166,1.8038,-1.6799;-1.7478,1.9647,-.7943;-.3114,-2.9538,-1.2989;-1.0016,2.6549,-1.9995;.1688,-3.5983,.2362;-.495,-3.6853,.9276;-2.1856,1.9938,.8195;-1.5307,2.5807,1.2477;.097,3.3154,1.6302;.4258,3.6462,2.4708; Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 6Agua-BF3 CONF16 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.1272,.2286;1.5963,-1.2179,.3778;-.4212,-.3145,.999;1.3579,1.0816,.5512;.3566,-.0526,-1.2382;-.2953,.7066,-1.4646;.04,-.9319,-1.6271;-1.9395,1.1103,1.1268;.7697,-2.8951,.5345;.702,2.6073,1.3555;-.4486,-2.3579,-2.0737;-.0412,-2.784,-2.8338;-1.3166,1.8038,-1.6799;-1.7478,1.9647,-.7943;-.3114,-2.9538,-1.2989;-1.0016,2.6549,-1.9995;.1688,-3.5983,.2362;-.495,-3.6853,.9276;-2.1856,1.9938,.8195;-1.5307,2.5807,1.2477;.097,3.3154,1.6302;.4258,3.6462,2.4708; Optimization 6Agua-BF3 CONF16 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 17 19 20 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 14 16 19 17 18 20 21 22 1.3955 1.4049 1.3959 1.5177 1.8452 1.026 1.0122 1.5144 1.5721 0.9672 0.9718 0.9711 0.9619 0.9871 0.998 0.9621 1.6724 1.7328 0.9624 0.9781 1.8264 0.9613 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 2 2 2 3 3 4 1 1 1 6 4 7 7 12 6 6 14 9 9 15 8 8 14 10 10 20 1 1 1 1 1 1 4 5 5 5 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 15 18 18 14 20 20 20 22 22 110.1485 112.3113 107.2449 110.7899 109.1839 107.0077 131.2315 114.1783 114.0412 111.0626 161.3903 119.6481 106.3428 107.0955 106.3803 117.855 107.0796 100.0294 105.7485 118.6116 102.9452 103.8106 104.9309 101.6945 106.5696 128.7831 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 19 5 5 13 11 19 6 7 14 15 20 6 7 14 15 20 13 11 19 17 21 13 11 19 17 21 8 9 1 1 1 8 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.9396 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 174.2153 166.4498 163.757 160.0841 180.6947 177.8558 179.9588 183.2663 171.5987 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 4 4 7 7 12 12 6 6 16 16 8 8 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 10 10 11 11 11 11 13 13 13 13 19 19 19 19 4 4 4 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 21 17 17 17 17 19 19 19 19 21 21 21 21 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 20 22 9 18 9 18 8 20 8 20 10 22 10 22 -144.707 -21.0611 97.8657 178.6653 49.4937 59.333 -69.8385 -60.6286 170.1999 -31.7223 -124.5822 -4.1874 106.1944 -133.4108 -22.2562 97.1672 106.4572 -134.1194 16.7395 153.5381 -18.1071 92.7227 107.2607 -141.9094 -23.2623 83.3261 -147.2248 -40.6364 40.957 -78.1228 -62.7457 178.1744 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. 0.00033 0.00058 0.00064 0.00103 0.00275 0.00350 0.00434 0.00555 0.00609 0.00656 0.00824 0.00900 0.01259 0.01403 0.01453 0.01647 0.01772 0.01865 0.01981 0.02102 0.02164 0.02483 0.02673 0.02881 0.02989 0.03275 0.03389 0.03658 0.03779 0.04754 0.05585 0.06361 0.06759 0.06997 0.07358 0.08072 0.08206 0.08982 0.09792 0.11242 0.12877 0.15509 0.19456 0.24674 0.27352 0.28866 0.35664 0.37715 0.39496 0.41408 0.45473 0.47245 0.49541 0.50040 0.51914 0.53935 0.53977 0.54070 0.54303 0.93366 Angle between quadratic step and forces= 73.27 degrees. 1 2 0.00079570 0.00000043 0.00000032 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.63709 2.65496 2.63783 2.86796 3.48684 1.93879 1.91284 2.86177 2.97089 1.82779 1.83649 1.83512 1.81774 1.86532 1.88593 1.81817 3.16036 3.27445 1.81875 1.84831 3.45131 1.81654 1.92245 1.96020 1.87178 1.93365 1.90562 1.86764 2.29042 1.99279 1.99039 1.93841 2.81679 2.08825 1.85603 1.86917 1.85669 2.05696 1.86889 1.74584 1.84566 2.07016 1.79673 1.81184 1.83139 1.77490 1.85999 2.24769 3.05327 3.04063 2.90510 2.85810 2.79399 3.15372 3.10417 3.14087 3.19860 2.99496 -2.52561 -0.36759 1.70808 3.11830 0.86383 1.03556 -1.21891 -1.05817 2.97055 -0.55366 -2.17437 -0.07308 1.85344 -2.32846 -0.38844 1.69589 1.85803 -2.34082 0.29216 2.67975 -0.31603 1.61832 1.87205 -2.47679 -0.40600 1.45431 -2.56956 -0.70924 0.71484 -1.36350 -1.09512 3.10973 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 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 0.00000 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 -0.00001 -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 -0.00004 0.00010 -0.00008 0.00015 0.00093 -0.00000 -0.00000 0.00001 0.00010 0.00003 0.00004 -0.00001 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00018 0.00001 0.00001 0.00001 0.00002 0.00001 0.00010 -0.00007 -0.00000 -0.00010 0.00005 0.00053 0.00003 -0.00005 -0.00001 -0.00105 -0.00046 -0.00028 -0.00006 0.00005 0.00002 -0.00001 -0.00023 0.00005 0.00055 -0.00070 -0.00004 0.00071 0.00021 -0.00000 -0.00024 -0.00015 0.00016 0.00004 0.00033 0.00014 0.00002 -0.00010 0.00020 0.00018 0.00035 0.00105 0.00113 0.00104 -0.00037 -0.00034 -0.00028 -0.00026 -0.00026 -0.00023 -0.00090 0.00113 0.00055 0.00117 0.00059 0.00094 0.00097 0.00085 0.00088 -0.00021 -0.00037 0.00006 0.00022 -0.00069 -0.00053 -0.00045 -0.00053 -0.00056 -0.00064 -0.00028 -0.00032 0.00031 0.00027 -0.00004 0.00010 -0.00008 0.00015 0.00093 -0.00000 -0.00000 0.00001 0.00010 0.00003 0.00004 -0.00001 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00018 0.00001 0.00001 0.00001 0.00002 0.00001 0.00010 -0.00007 -0.00000 -0.00010 0.00005 0.00053 0.00003 -0.00005 -0.00001 -0.00105 -0.00046 -0.00028 -0.00006 0.00005 0.00002 -0.00001 -0.00023 0.00005 0.00055 -0.00070 -0.00004 0.00071 0.00021 -0.00000 -0.00024 -0.00015 0.00016 0.00004 0.00033 0.00014 0.00002 -0.00010 0.00020 0.00018 0.00035 0.00105 0.00113 0.00104 -0.00037 -0.00034 -0.00028 -0.00026 -0.00026 -0.00023 -0.00090 0.00113 0.00055 0.00117 0.00059 0.00094 0.00097 0.00085 0.00088 -0.00021 -0.00037 0.00006 0.00022 -0.00069 -0.00053 -0.00045 -0.00053 -0.00056 -0.00064 -0.00028 -0.00032 0.00031 0.00027 2.63704 2.65505 2.63774 2.86811 3.48777 1.93879 1.91284 2.86178 2.97099 1.82782 1.83652 1.83512 1.81776 1.86536 1.88596 1.81818 3.16039 3.27427 1.81877 1.84832 3.45132 1.81656 1.92246 1.96031 1.87171 1.93365 1.90552 1.86769 2.29095 1.99282 1.99035 1.93840 2.81575 2.08780 1.85575 1.86911 1.85674 2.05698 1.86888 1.74561 1.84571 2.07072 1.79603 1.81180 1.83210 1.77511 1.85999 2.24745 3.05313 3.04079 2.90514 2.85843 2.79414 3.15374 3.10406 3.14108 3.19878 2.99531 -2.52457 -0.36645 1.70912 3.11793 0.86348 1.03527 -1.21917 -1.05843 2.97032 -0.55456 -2.17324 -0.07254 1.85461 -2.32787 -0.38750 1.69686 1.85888 -2.33994 0.29195 2.67937 -0.31597 1.61853 1.87136 -2.47732 -0.40645 1.45379 -2.57012 -0.70988 0.71456 -1.36382 -1.09481 3.11000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.002693 0.000796 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.886087e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.4280190208 22 22 22 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) -0.0214349309 0.000000 1.395486 0.000000 1.404944 2.296064 0.000000 1.395878 2.318377 2.305324 0.000000 1.517657 2.346567 2.382950 2.343300 0.000000 2.152057 3.267454 2.669758 2.633768 1.025961 0.000000 2.139997 2.554094 2.736777 3.245918 1.012231 1.680376 0.000000 3.084000 4.299217 2.086103 3.347359 3.495378 3.095425 3.958890 0.000000 2.784973 1.876340 2.879822 4.020028 3.375332 4.254747 3.009795 4.871740 0.000000 2.957747 4.048171 3.150471 1.845156 3.731191 3.543997 4.675469 3.044863 5.563711 0.000000 3.418602 3.389847 3.690201 4.688677 2.580819 3.128228 1.572126 4.949164 2.928411 6.142994 0.000000 4.128644 3.930447 4.575245 5.325280 3.188190 3.758168 2.212006 5.869859 3.466295 6.867935 0.961907 0.000000 3.405218 4.674388 3.530604 3.556949 2.537920 1.514385 3.054101 2.957374 5.597847 3.732804 4.269475 4.899643 0.000000 3.406594 4.762914 3.189085 3.497855 2.948708 2.035137 3.504274 2.111196 5.632109 3.322066 4.691404 5.442602 0.997991 0.000000 3.380261 3.076339 3.501153 4.742783 2.977720 3.664225 2.078276 5.005136 2.129192 6.244880 0.987086 1.567749 4.877567 5.148704 0.000000 3.966463 5.234394 4.259656 3.814164 3.123233 2.140239 3.753483 3.610941 6.352994 3.763030 5.043706 5.585674 0.962133 1.576613 5.694246 0.000000 3.517608 2.779142 3.422431 4.838851 3.844592 4.651912 3.255437 5.235342 0.971828 6.328191 2.693625 3.183100 5.921192 5.973408 1.732767 6.743140 0.000000 3.830295 3.280792 3.372360 5.128199 4.314206 5.005143 3.793900 5.012370 1.542229 6.419702 3.282094 3.894408 6.132227 6.037906 2.350742 7.001574 0.962443 0.000000 3.660504 4.981224 2.910954 3.668786 3.858078 3.232225 4.415757 0.967226 5.719812 3.000337 5.506823 6.385336 2.652926 1.672390 5.699027 3.128207 6.095468 5.926357 0.000000 3.677164 4.996433 3.110498 3.328106 4.083664 3.520682 4.803150 1.530958 5.982061 2.235533 6.049187 6.903451 3.036463 2.143932 6.213107 3.290886 6.487782 6.359069 0.978084 0.000000 3.771953 4.936356 3.720655 2.782796 4.431605 4.066634 5.352873 3.043590 6.342226 0.971105 6.797303 7.559738 3.903817 3.332557 6.931791 3.849405 7.053198 7.060748 2.759355 1.826355 0.000000 4.400358 5.423098 4.309339 3.336245 5.238572 4.964671 6.156322 3.719095 6.830505 1.549037 7.580619 8.348884 4.863944 4.267606 7.636331 4.796177 7.585595 7.548482 3.503735 2.541451 0.961272 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2495,-.7118,-.4146;-1.3898,-1.4715,-.679;-.0434,-.6148,.9718;.8848,-1.2199,-1.0498;-.4916,.6752,-.981;.2797,1.3335,-.8247;-1.3779,1.0824,-.71;1.593,.3722,1.8083;-2.8145,-1.2574,.5231;2.6507,-1.2827,-.5185;-2.7721,1.584,-.1845;-3.4385,1.8802,-.8118;1.4357,2.2466,-.4738;1.8852,1.8396,.3189;-3.1642,.8333,.3226;2.1141,2.3896,-1.1409;-3.4637,-.7268,1.0145;-3.2625,-.8644,1.9455;2.3964,.8556,1.5708;2.9593,.1783,1.1452;3.4939,-1.0491,-.097;3.9708,-1.8729,.037; 1.2352668 0.5534058 0.4820405 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= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549678357698 -783.549678358 1 7.811825887683e+02 -3.214203707509e+03 9.720648562933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 1.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.15D+00 1.86D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.98D-02 1.94D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.18D-04 1.21D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.44D-07 4.72D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.97D-10 1.20D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.55D-13 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 379 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.535 -0.903 64.398 -0.908 -2.119 60.410 81.236 -0.897 75.037 -0.932 -1.922 75.402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3310.600S Fri Sep 30 02:05:15 2022 -24.65997 -24.65944 -24.65507 -19.18067 -19.15529 -19.15177 -19.14932 -19.14314 -19.12824 -6.88045 -1.21740 -1.17628 -1.17004 -1.08129 -1.04962 -1.04049 -1.03461 -1.03239 -1.01385 -0.60790 -0.60579 -0.57309 -0.56303 -0.56137 -0.55943 -0.54637 -0.53137 -0.51727 -0.51183 -0.45854 -0.44533 -0.43331 -0.42848 -0.42140 -0.41698 -0.41235 -0.40661 -0.39788 -0.38720 -0.38307 -0.37336 -0.35729 -0.34891 -0.34497 -0.33619 -0.32350 -0.01613 -0.00102 0.01575 0.03187 0.04313 0.06290 0.08128 0.08735 0.09659 0.11337 0.12373 0.12643 0.13583 0.13988 0.14797 0.15707 0.15897 0.16623 0.17031 0.17289 0.17706 0.18204 0.18989 0.19732 0.20538 0.20591 0.22151 0.22498 0.23539 0.24020 0.25764 0.26185 0.26418 0.26800 0.27304 0.27917 0.28444 0.29048 0.29863 0.30359 0.31630 0.33040 0.33464 0.33666 0.35212 0.36323 0.36814 0.37435 0.39599 0.40666 0.41660 0.43658 0.45598 0.47086 0.48850 0.49253 0.50095 0.50227 0.52430 0.53345 0.54215 0.54906 0.56354 0.57023 0.57707 0.59469 0.60369 0.61491 0.63402 0.65065 0.67506 0.75377 0.91330 0.92190 0.93024 0.94078 0.95325 0.96889 0.97701 0.98918 0.99383 0.99675 1.01109 1.01856 1.03454 1.05454 1.06084 1.06748 1.07825 1.09283 1.09679 1.16437 1.21218 1.22174 1.23774 1.24629 1.26887 1.27699 1.30288 1.30642 1.31656 1.33465 1.34307 1.34946 1.37202 1.37978 1.38114 1.38970 1.39547 1.40985 1.42090 1.42297 1.43890 1.44342 1.46299 1.48430 1.49483 1.52851 1.53810 1.56636 1.58193 1.59445 1.59757 1.62889 1.63475 1.67375 1.69703 1.71860 1.72812 1.75010 1.78847 1.81157 1.85602 1.94028 1.97175 1.99785 2.00102 2.01598 2.02829 2.03690 2.09250 2.10363 2.18432 2.21266 2.24910 2.26572 2.28706 2.30097 2.32688 2.35576 2.38529 2.39571 2.45633 2.50320 2.52986 2.55301 2.64692 2.65537 2.67035 2.68584 2.71003 2.76417 2.80001 2.83201 3.07340 3.07582 3.10114 3.10327 3.11622 3.13346 3.15856 3.16973 3.19300 3.21139 3.22749 3.25704 3.27605 3.28609 3.29760 3.30416 3.33524 3.43593 3.61833 3.65442 3.68781 3.70353 3.71774 3.76479 3.77529 3.79224 3.80565 3.80593 3.82223 3.82742 3.85434 3.86237 3.87571 3.88545 3.89341 3.91568 3.91909 3.95365 3.96858 4.07624 4.23877 4.25866 4.37744 4.63759 4.65880 4.95216 4.96069 4.97098 4.98671 5.01026 5.06331 5.31445 5.35199 5.36084 5.37296 5.41119 5.50941 5.59959 5.62340 5.63215 5.63778 5.64795 5.77028 6.29800 6.33781 6.34292 6.41736 6.42384 6.47046 6.48081 6.59042 6.68500 14.53579 49.84328 49.86032 49.87122 49.88820 49.92510 49.94567 66.81895 66.82690 66.84373 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 B F F F O H H H H H O H O H H H O H O H O H 0.865417 -0.356234 -0.365620 -0.378231 -0.821131 0.534741 0.519557 0.271532 0.293781 0.307250 -0.682230 0.286595 -0.690576 0.404415 0.410362 0.279120 -0.572520 0.267436 -0.601592 0.361041 -0.622023 0.288910 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.865417 -0.356234 -0.365620 -0.378231 0.233167 0.014727 -0.007041 -0.011303 0.030981 -0.025863 -0.00000 -1.77268045e-01 3.47261839e-02 -1.73115047e-01 7.35346508e+01 -9.02550666e-01 6.43978415e+01 -9.08105737e-01 -2.11904041e+00 6.04098444e+01 -4.6838 -1.5219 -0.0013 -0.0009 0.0007 2.2533 24.9095 28.5323 34.0296 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 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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) 0 1-A -783.5496784 1.391E-9 1.026E-5 0.1641176 0.1825548 -783.3671235 -783.3661794 -783.432776 -10.8066548,4.0433964,6.7632584,4.5814,-1.0410373,2.6014258 C01 [X(B1F3H12O6)] 0.1404238 -0.1161565 -0.1714278 1.7650512 -0.0902341 0.0792134 -0.0260386 2.0228391 0.0873137 0.1048793 0.0964941 1.8690692 -0.6928286 0.2672603 -0.065757 0.236511 -1.045125 0.0353634 -0.0738193 0.081529 -0.4696167 -0.8349374 0.0549148 0.2559016 0.0021998 -0.5827722 0.0218557 0.2331757 -0.0073081 -0.6785768 -0.5805022 -0.1892506 -0.079403 -0.1734289 -1.0943065 -0.2473426 -0.0704125 -0.2462134 -0.5473443 -0.7070693 0.1848527 -0.2178559 0.1934219 -1.3149926 -0.0829786 -0.2278531 -0.1002816 -1.0445647 0.6652789 -0.5896022 0.1072039 -0.5371647 1.0001374 -0.1863298 0.1000031 -0.1876284 0.3046664 0.2946264 0.243179 0.0733196 0.183366 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-0.000005954 -0.000007142 0.000008728 0.000011132 0.000000363 0.000018873 0.000000722 0.000007558 -0.000000933 -0.000011263 -0.000016806 -0.000011927 -0.000000783 -0.000004600 0.000007833 -0.000006699 0.000016777 0.000004929 0.000000675 -0.000000527 0.000011736 -0.000013702 0.000000431 -0.000010399 0.000003526 0.000002783 0.000009362 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.1271,.2286;1.5963,-1.2179,.3778;-.4211,-.3145,.9989;1.3578,1.0816,.5512;.3566,-.0526,-1.2382;-.2953,.7066,-1.4646;.04,-.9319,-1.6271;-1.9395,1.1103,1.1268;.7697,-2.8951,.5345;.702,2.6073,1.3555;-.4486,-2.3579,-2.0737;-.0412,-2.784,-2.8338;-1.3166,1.8038,-1.6799;-1.7478,1.9647,-.7943;-.3114,-2.9538,-1.2989;-1.0016,2.6549,-1.9995;.1688,-3.5983,.2362;-.495,-3.6853,.9276;-2.1856,1.9938,.8195;-1.5307,2.5807,1.2477;.097,3.3154,1.6302;.4258,3.6462,2.4708; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.1272,.2286;1.5963,-1.2179,.3778;-.4212,-.3145,.999;1.3579,1.0816,.5512;.3566,-.0526,-1.2382;-.2953,.7066,-1.4646;.04,-.9319,-1.6271;-1.9395,1.1103,1.1268;.7697,-2.8951,.5345;.702,2.6073,1.3555;-.4486,-2.3579,-2.0737;-.0412,-2.784,-2.8338;-1.3166,1.8038,-1.6799;-1.7478,1.9647,-.7943;-.3114,-2.9538,-1.2989;-1.0016,2.6549,-1.9995;.1688,-3.5983,.2362;-.495,-3.6853,.9276;-2.1856,1.9938,.8195;-1.5307,2.5807,1.2477;.097,3.3154,1.6302;.4258,3.6462,2.4708; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF16 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.4280190208 22 22 22 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) -0.0214349309 0.000000 1.395486 0.000000 1.404944 2.296064 0.000000 1.395878 2.318377 2.305324 0.000000 1.517657 2.346567 2.382950 2.343300 0.000000 2.152057 3.267454 2.669758 2.633768 1.025961 0.000000 2.139997 2.554094 2.736777 3.245918 1.012231 1.680376 0.000000 3.084000 4.299217 2.086103 3.347359 3.495378 3.095425 3.958890 0.000000 2.784973 1.876340 2.879822 4.020028 3.375332 4.254747 3.009795 4.871740 0.000000 2.957747 4.048171 3.150471 1.845156 3.731191 3.543997 4.675469 3.044863 5.563711 0.000000 3.418602 3.389847 3.690201 4.688677 2.580819 3.128228 1.572126 4.949164 2.928411 6.142994 0.000000 4.128644 3.930447 4.575245 5.325280 3.188190 3.758168 2.212006 5.869859 3.466295 6.867935 0.961907 0.000000 3.405218 4.674388 3.530604 3.556949 2.537920 1.514385 3.054101 2.957374 5.597847 3.732804 4.269475 4.899643 0.000000 3.406594 4.762914 3.189085 3.497855 2.948708 2.035137 3.504274 2.111196 5.632109 3.322066 4.691404 5.442602 0.997991 0.000000 3.380261 3.076339 3.501153 4.742783 2.977720 3.664225 2.078276 5.005136 2.129192 6.244880 0.987086 1.567749 4.877567 5.148704 0.000000 3.966463 5.234394 4.259656 3.814164 3.123233 2.140239 3.753483 3.610941 6.352994 3.763030 5.043706 5.585674 0.962133 1.576613 5.694246 0.000000 3.517608 2.779142 3.422431 4.838851 3.844592 4.651912 3.255437 5.235342 0.971828 6.328191 2.693625 3.183100 5.921192 5.973408 1.732767 6.743140 0.000000 3.830295 3.280792 3.372360 5.128199 4.314206 5.005143 3.793900 5.012370 1.542229 6.419702 3.282094 3.894408 6.132227 6.037906 2.350742 7.001574 0.962443 0.000000 3.660504 4.981224 2.910954 3.668786 3.858078 3.232225 4.415757 0.967226 5.719812 3.000337 5.506823 6.385336 2.652926 1.672390 5.699027 3.128207 6.095468 5.926357 0.000000 3.677164 4.996433 3.110498 3.328106 4.083664 3.520682 4.803150 1.530958 5.982061 2.235533 6.049187 6.903451 3.036463 2.143932 6.213107 3.290886 6.487782 6.359069 0.978084 0.000000 3.771953 4.936356 3.720655 2.782796 4.431605 4.066634 5.352873 3.043590 6.342226 0.971105 6.797303 7.559738 3.903817 3.332557 6.931791 3.849405 7.053198 7.060748 2.759355 1.826355 0.000000 4.400358 5.423098 4.309339 3.336245 5.238572 4.964671 6.156322 3.719095 6.830505 1.549037 7.580619 8.348884 4.863944 4.267606 7.636331 4.796177 7.585595 7.548482 3.503735 2.541451 0.961272 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2495,-.7118,-.4146;-1.3898,-1.4715,-.679;-.0434,-.6148,.9718;.8848,-1.2199,-1.0498;-.4916,.6752,-.981;.2797,1.3335,-.8247;-1.3779,1.0824,-.71;1.593,.3722,1.8083;-2.8145,-1.2574,.5231;2.6507,-1.2827,-.5185;-2.7721,1.584,-.1845;-3.4385,1.8802,-.8118;1.4357,2.2466,-.4738;1.8852,1.8396,.3189;-3.1642,.8333,.3226;2.1141,2.3896,-1.1409;-3.4637,-.7268,1.0145;-3.2625,-.8644,1.9455;2.3964,.8556,1.5708;2.9593,.1783,1.1452;3.4939,-1.0491,-.097;3.9708,-1.8729,.037; 1.2352668 0.5534058 0.4820405 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= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549678357674 -783.549678358 1 7.811825849344e+02 -3.214203705457e+03 9.720648580747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT47.200S Fri Sep 30 02:05:21 2022 -24.65997 -24.65944 -24.65507 -19.18067 -19.15529 -19.15177 -19.14932 -19.14314 -19.12824 -6.88045 -1.21740 -1.17628 -1.17004 -1.08129 -1.04962 -1.04049 -1.03461 -1.03239 -1.01385 -0.60790 -0.60579 -0.57309 -0.56303 -0.56137 -0.55943 -0.54637 -0.53137 -0.51727 -0.51183 -0.45854 -0.44533 -0.43331 -0.42848 -0.42140 -0.41698 -0.41235 -0.40661 -0.39788 -0.38720 -0.38307 -0.37336 -0.35729 -0.34891 -0.34497 -0.33619 -0.32350 -0.01613 -0.00102 0.01575 0.03187 0.04313 0.06290 0.08128 0.08735 0.09659 0.11337 0.12373 0.12643 0.13583 0.13988 0.14797 0.15707 0.15897 0.16623 0.17031 0.17289 0.17706 0.18204 0.18989 0.19732 0.20538 0.20591 0.22151 0.22498 0.23539 0.24020 0.25764 0.26185 0.26418 0.26800 0.27304 0.27917 0.28444 0.29048 0.29863 0.30359 0.31630 0.33040 0.33464 0.33666 0.35212 0.36323 0.36814 0.37435 0.39599 0.40666 0.41660 0.43658 0.45598 0.47086 0.48850 0.49253 0.50095 0.50227 0.52430 0.53345 0.54215 0.54906 0.56354 0.57023 0.57707 0.59469 0.60369 0.61491 0.63402 0.65065 0.67506 0.75377 0.91330 0.92190 0.93024 0.94078 0.95325 0.96889 0.97701 0.98918 0.99383 0.99675 1.01109 1.01856 1.03454 1.05454 1.06084 1.06748 1.07825 1.09283 1.09679 1.16437 1.21218 1.22174 1.23774 1.24629 1.26887 1.27699 1.30288 1.30642 1.31656 1.33465 1.34307 1.34946 1.37202 1.37978 1.38114 1.38970 1.39547 1.40985 1.42090 1.42297 1.43890 1.44342 1.46299 1.48430 1.49483 1.52851 1.53810 1.56636 1.58193 1.59445 1.59757 1.62889 1.63475 1.67375 1.69703 1.71860 1.72812 1.75010 1.78847 1.81157 1.85602 1.94028 1.97175 1.99785 2.00102 2.01598 2.02829 2.03690 2.09250 2.10363 2.18432 2.21266 2.24910 2.26572 2.28706 2.30097 2.32688 2.35576 2.38529 2.39571 2.45633 2.50320 2.52986 2.55301 2.64692 2.65537 2.67035 2.68584 2.71003 2.76417 2.80001 2.83201 3.07340 3.07582 3.10114 3.10327 3.11622 3.13346 3.15856 3.16973 3.19300 3.21139 3.22749 3.25704 3.27605 3.28609 3.29760 3.30416 3.33524 3.43593 3.61833 3.65442 3.68781 3.70353 3.71774 3.76479 3.77529 3.79224 3.80565 3.80593 3.82223 3.82742 3.85434 3.86237 3.87571 3.88545 3.89341 3.91568 3.91909 3.95365 3.96858 4.07624 4.23877 4.25866 4.37744 4.63759 4.65880 4.95216 4.96069 4.97098 4.98671 5.01026 5.06331 5.31445 5.35199 5.36084 5.37296 5.41119 5.50941 5.59959 5.62340 5.63215 5.63778 5.64795 5.77028 6.29800 6.33781 6.34292 6.41736 6.42384 6.47046 6.48081 6.59042 6.68500 14.53579 49.84328 49.86032 49.87122 49.88820 49.92510 49.94567 66.81895 66.82690 66.84373 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 B F F F O H H H H H O H O H H H O H O H O H 0.865417 -0.356234 -0.365620 -0.378231 -0.821131 0.534741 0.519557 0.271531 0.293781 0.307250 -0.682231 0.286595 -0.690576 0.404415 0.410363 0.279121 -0.572520 0.267436 -0.601591 0.361041 -0.622024 0.288910 -0.00000 -0.4506 0.0883 -0.4400 0.6359 -52.1417 -59.8919 -59.6136 -8.9212 -4.1286 -9.9003 5.0740 -2.6762 -2.3978 -8.9212 -4.1286 -9.9003 5.8693 -21.3092 5.2426 16.4580 -4.9016 -14.3252 -21.1402 -0.4813 -10.2581 -0.1834 -1702.6517 -636.5438 -320.4206 -195.0335 23.8610 -41.7154 -34.5270 -58.6203 -29.3729 -285.7870 -320.9272 -150.1611 -78.6032 -12.3897 1.2412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496784 RMSD=1.621e-09 Dipole=0.1404239,-0.1161566,-0.1714277 Quadrupole=-10.806654,4.0433962,6.7632578,4.5813993,-1.041038,2.6014268 PG=C01 [X(B1F3H12O6)] 0 0.7387478997 -0.1271495074 0.2286225272 0 1.5962533491 -1.2179319585 0.3778180113 0 -0.4211499419 -0.3144990243 0.9989498465 0 1.3578498552 1.0816295925 0.5511764089 0 0.3565811731 -0.0526182828 -1.2382364008 0 -0.2952611613 0.7066316493 -1.4645946793 0 0.0399938376 -0.9319234545 -1.6270895026 0 -1.9395274042 1.1102888104 1.1267576323 0 0.7696915342 -2.8951045194 0.534466641 0 0.7020426763 2.6072799256 1.3554830254 0 -0.4486052991 -2.3578808369 -2.0737390138 0 -0.0412053048 -2.7840020515 -2.8338123592 0 -1.3166270181 1.8038268121 -1.6798525731 0 -1.7477829637 1.9646670104 -0.7942896307 0 -0.3114247891 -2.9538090121 -1.2988912938 0 -1.0015736655 2.6548711757 -1.9994861638 0 0.1688257834 -3.5982732582 0.2362001469 0 -0.495032393 -3.6852942076 0.9275868768 0 -2.1855857868 1.9937947735 0.8195155727 0 -1.5307336489 2.5806920869 1.2477309746 0 0.0969792822 3.3154197026 1.6302216194 0 0.4257611454 3.6461618811 2.4707898994 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.1272,.2286;1.5963,-1.2179,.3778;-.4212,-.3145,.999;1.3579,1.0816,.5512;.3566,-.0526,-1.2382;-.2953,.7066,-1.4646;.04,-.9319,-1.6271;-1.9395,1.1103,1.1268;.7697,-2.8951,.5345;.702,2.6073,1.3555;-.4486,-2.3579,-2.0737;-.0412,-2.784,-2.8338;-1.3166,1.8038,-1.6799;-1.7478,1.9647,-.7943;-.3114,-2.9538,-1.2989;-1.0016,2.6549,-1.9995;.1688,-3.5983,.2362;-.495,-3.6853,.9276;-2.1856,1.9938,.8195;-1.5307,2.5807,1.2477;.097,3.3154,1.6302;.4258,3.6462,2.4708; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 6Agua-BF3 CONF16 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.4280190208 22 22 22 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) -0.0214349309 0.000000 1.395486 0.000000 1.404944 2.296064 0.000000 1.395878 2.318377 2.305324 0.000000 1.517657 2.346567 2.382950 2.343300 0.000000 2.152057 3.267454 2.669758 2.633768 1.025961 0.000000 2.139997 2.554094 2.736777 3.245918 1.012231 1.680376 0.000000 3.084000 4.299217 2.086103 3.347359 3.495378 3.095425 3.958890 0.000000 2.784973 1.876340 2.879822 4.020028 3.375332 4.254747 3.009795 4.871740 0.000000 2.957747 4.048171 3.150471 1.845156 3.731191 3.543997 4.675469 3.044863 5.563711 0.000000 3.418602 3.389847 3.690201 4.688677 2.580819 3.128228 1.572126 4.949164 2.928411 6.142994 0.000000 4.128644 3.930447 4.575245 5.325280 3.188190 3.758168 2.212006 5.869859 3.466295 6.867935 0.961907 0.000000 3.405218 4.674388 3.530604 3.556949 2.537920 1.514385 3.054101 2.957374 5.597847 3.732804 4.269475 4.899643 0.000000 3.406594 4.762914 3.189085 3.497855 2.948708 2.035137 3.504274 2.111196 5.632109 3.322066 4.691404 5.442602 0.997991 0.000000 3.380261 3.076339 3.501153 4.742783 2.977720 3.664225 2.078276 5.005136 2.129192 6.244880 0.987086 1.567749 4.877567 5.148704 0.000000 3.966463 5.234394 4.259656 3.814164 3.123233 2.140239 3.753483 3.610941 6.352994 3.763030 5.043706 5.585674 0.962133 1.576613 5.694246 0.000000 3.517608 2.779142 3.422431 4.838851 3.844592 4.651912 3.255437 5.235342 0.971828 6.328191 2.693625 3.183100 5.921192 5.973408 1.732767 6.743140 0.000000 3.830295 3.280792 3.372360 5.128199 4.314206 5.005143 3.793900 5.012370 1.542229 6.419702 3.282094 3.894408 6.132227 6.037906 2.350742 7.001574 0.962443 0.000000 3.660504 4.981224 2.910954 3.668786 3.858078 3.232225 4.415757 0.967226 5.719812 3.000337 5.506823 6.385336 2.652926 1.672390 5.699027 3.128207 6.095468 5.926357 0.000000 3.677164 4.996433 3.110498 3.328106 4.083664 3.520682 4.803150 1.530958 5.982061 2.235533 6.049187 6.903451 3.036463 2.143932 6.213107 3.290886 6.487782 6.359069 0.978084 0.000000 3.771953 4.936356 3.720655 2.782796 4.431605 4.066634 5.352873 3.043590 6.342226 0.971105 6.797303 7.559738 3.903817 3.332557 6.931791 3.849405 7.053198 7.060748 2.759355 1.826355 0.000000 4.400358 5.423098 4.309339 3.336245 5.238572 4.964671 6.156322 3.719095 6.830505 1.549037 7.580619 8.348884 4.863944 4.267606 7.636331 4.796177 7.585595 7.548482 3.503735 2.541451 0.961272 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2495,-.7118,-.4146;-1.3898,-1.4715,-.679;-.0434,-.6148,.9718;.8848,-1.2199,-1.0498;-.4916,.6752,-.981;.2797,1.3335,-.8247;-1.3779,1.0824,-.71;1.593,.3722,1.8083;-2.8145,-1.2574,.5231;2.6507,-1.2827,-.5185;-2.7721,1.584,-.1845;-3.4385,1.8802,-.8118;1.4357,2.2466,-.4738;1.8852,1.8396,.3189;-3.1642,.8333,.3226;2.1141,2.3896,-1.1409;-3.4637,-.7268,1.0145;-3.2625,-.8644,1.9455;2.3964,.8556,1.5708;2.9593,.1783,1.1452;3.4939,-1.0491,-.097;3.9708,-1.8729,.037; 1.2352668 0.5534058 0.4820405 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= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549678357673 -783.549678358 1 7.811825849344e+02 -3.214203705457e+03 9.720648580747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.5932 163.28 0.0406 0.000 46 47 0.64878 46 48 0.25465 -783.270634750 2 Singlet-A 7.8308 158.33 0.0415 0.000 45 47 0.51323 45 48 0.44645 45 49 -0.12104 3 Singlet-A 7.9527 155.90 0.0610 0.000 43 47 0.11048 44 47 0.61955 44 48 -0.26673 4 Singlet-A 8.1197 152.70 0.0270 0.000 42 47 -0.17059 42 48 0.15301 43 47 0.47559 46 47 -0.14107 46 48 0.39821 5 Singlet-A 8.1329 152.45 0.0151 0.000 42 48 -0.11677 43 47 -0.35892 44 47 0.10050 46 47 -0.22142 46 48 0.51152 6 Singlet-A 8.2886 149.58 0.0767 0.000 42 47 0.54021 42 49 0.10913 43 47 0.13494 43 48 0.30625 46 49 -0.16569 7 Singlet-A 8.3841 147.88 0.0043 0.000 45 47 0.47977 45 48 -0.46176 45 49 0.14462 45 50 -0.12764 8 Singlet-A 8.5503 145.01 0.0085 0.000 42 47 0.15188 43 47 0.15580 46 49 0.63904 46 50 -0.12413 9 Singlet-A 8.7572 141.58 0.0033 0.000 41 47 0.18809 42 47 0.22169 43 47 0.18539 43 48 -0.29304 44 47 0.16058 44 48 0.48120 10 Singlet-A 8.7946 140.98 0.0002 0.000 41 47 -0.23543 42 47 -0.18312 43 48 0.39738 43 49 0.11079 44 47 0.24687 44 48 0.36735 44 49 0.10503 11 Singlet-A 8.8484 140.12 0.0041 0.000 45 48 0.25436 45 49 0.59140 45 50 -0.21877 45 51 0.10315 12 Singlet-A 8.8876 139.50 0.0074 0.000 41 47 0.58465 42 48 0.18117 43 47 -0.11800 43 48 0.23869 44 49 -0.11094 46 50 0.10107 13 Singlet-A 8.9578 138.41 0.0169 0.000 43 48 -0.11289 46 50 0.64959 46 52 0.14198 14 Singlet-A 8.9779 138.10 0.0002 0.000 41 47 0.19569 42 47 -0.19537 42 48 -0.30978 43 47 0.14819 43 48 0.10052 44 48 -0.13212 44 49 0.45153 44 50 0.18386 44 51 -0.10144 15 Singlet-A 9.0531 136.95 0.0021 0.000 42 48 0.45550 43 48 -0.18979 43 49 0.21579 44 48 -0.12146 44 49 0.35934 44 50 0.12938 16 Singlet-A 9.1629 135.31 0.0042 0.000 40 47 0.63418 43 49 -0.24454 17 Singlet-A 9.1662 135.26 0.0043 0.000 40 47 0.26809 42 48 -0.27331 43 49 0.53788 44 49 -0.11878 18 Singlet-A 9.2555 133.96 0.0318 0.000 39 47 0.48058 39 48 0.17956 41 48 -0.20225 42 49 0.17611 45 49 -0.11973 45 50 -0.15458 46 51 -0.24294 19 Singlet-A 9.2982 133.34 0.0054 0.000 39 47 -0.20776 42 47 -0.10835 42 49 0.47559 42 50 0.10226 43 48 -0.11695 43 50 -0.21780 43 51 0.13886 45 50 0.20234 46 51 -0.13217 20 Singlet-A 9.3347 132.82 0.0014 0.000 42 49 0.24412 45 49 -0.16895 45 50 -0.35333 46 49 -0.10303 46 51 0.45372 46 52 0.10075 PT3102.300S Fri Sep 30 02:12:21 2022 -24.65997 -24.65944 -24.65507 -19.18067 -19.15529 -19.15177 -19.14932 -19.14314 -19.12824 -6.88045 -1.21740 -1.17628 -1.17004 -1.08129 -1.04962 -1.04049 -1.03461 -1.03239 -1.01385 -0.60790 -0.60579 -0.57309 -0.56303 -0.56137 -0.55943 -0.54637 -0.53137 -0.51727 -0.51183 -0.45854 -0.44533 -0.43331 -0.42848 -0.42140 -0.41698 -0.41235 -0.40661 -0.39788 -0.38720 -0.38307 -0.37336 -0.35729 -0.34891 -0.34497 -0.33619 -0.32350 -0.01613 -0.00102 0.01575 0.03187 0.04313 0.06290 0.08128 0.08735 0.09659 0.11337 0.12373 0.12643 0.13583 0.13988 0.14797 0.15707 0.15897 0.16623 0.17031 0.17289 0.17706 0.18204 0.18989 0.19732 0.20538 0.20591 0.22151 0.22498 0.23539 0.24020 0.25764 0.26185 0.26418 0.26800 0.27304 0.27917 0.28444 0.29048 0.29863 0.30359 0.31630 0.33040 0.33464 0.33666 0.35212 0.36323 0.36814 0.37435 0.39599 0.40666 0.41660 0.43658 0.45598 0.47086 0.48850 0.49253 0.50095 0.50227 0.52430 0.53345 0.54215 0.54906 0.56354 0.57023 0.57707 0.59469 0.60369 0.61491 0.63402 0.65065 0.67506 0.75377 0.91330 0.92190 0.93024 0.94078 0.95325 0.96889 0.97701 0.98918 0.99383 0.99675 1.01109 1.01856 1.03454 1.05454 1.06084 1.06748 1.07825 1.09283 1.09679 1.16437 1.21218 1.22174 1.23774 1.24629 1.26887 1.27699 1.30288 1.30642 1.31656 1.33465 1.34307 1.34946 1.37202 1.37978 1.38114 1.38970 1.39547 1.40985 1.42090 1.42297 1.43890 1.44342 1.46299 1.48430 1.49483 1.52851 1.53810 1.56636 1.58193 1.59445 1.59757 1.62889 1.63475 1.67375 1.69703 1.71860 1.72812 1.75010 1.78847 1.81157 1.85602 1.94028 1.97175 1.99785 2.00102 2.01598 2.02829 2.03690 2.09250 2.10363 2.18432 2.21266 2.24910 2.26572 2.28706 2.30097 2.32688 2.35576 2.38529 2.39571 2.45633 2.50320 2.52986 2.55301 2.64692 2.65537 2.67035 2.68584 2.71003 2.76417 2.80001 2.83201 3.07340 3.07582 3.10114 3.10327 3.11622 3.13346 3.15856 3.16973 3.19300 3.21139 3.22749 3.25704 3.27605 3.28609 3.29760 3.30416 3.33524 3.43593 3.61833 3.65442 3.68781 3.70353 3.71774 3.76479 3.77529 3.79224 3.80565 3.80593 3.82223 3.82742 3.85434 3.86237 3.87571 3.88545 3.89341 3.91568 3.91909 3.95365 3.96858 4.07624 4.23877 4.25866 4.37744 4.63759 4.65880 4.95216 4.96069 4.97098 4.98671 5.01026 5.06331 5.31445 5.35199 5.36084 5.37296 5.41119 5.50941 5.59959 5.62340 5.63215 5.63778 5.64795 5.77028 6.29800 6.33781 6.34292 6.41736 6.42384 6.47046 6.48081 6.59042 6.68500 14.53579 49.84328 49.86032 49.87122 49.88820 49.92510 49.94567 66.81895 66.82690 66.84373 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 B F F F O H H H H H O H O H H H O H O H O H 0.865417 -0.356234 -0.365620 -0.378231 -0.821131 0.534741 0.519557 0.271531 0.293781 0.307250 -0.682231 0.286595 -0.690576 0.404415 0.410363 0.279121 -0.572520 0.267436 -0.601591 0.361041 -0.622024 0.288910 -0.00000 -0.4506 0.0883 -0.4400 0.6359 -52.1417 -59.8919 -59.6136 -8.9212 -4.1286 -9.9003 5.0740 -2.6762 -2.3978 -8.9212 -4.1286 -9.9003 5.8693 -21.3092 5.2426 16.4580 -4.9016 -14.3252 -21.1402 -0.4813 -10.2581 -0.1834 -1702.6517 -636.5438 -320.4206 -195.0335 23.8610 -41.7154 -34.5270 -58.6203 -29.3729 -285.7870 -320.9272 -150.1611 -78.6032 -12.3897 1.2412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496784 RMSD=1.621e-09 PG=C01 [X(B1F3H12O6)] 0 0.7387478997 -0.1271495074 0.2286225272 0 1.5962533491 -1.2179319585 0.3778180113 0 -0.4211499419 -0.3144990243 0.9989498465 0 1.3578498552 1.0816295925 0.5511764089 0 0.3565811731 -0.0526182828 -1.2382364008 0 -0.2952611613 0.7066316493 -1.4645946793 0 0.0399938376 -0.9319234545 -1.6270895026 0 -1.9395274042 1.1102888104 1.1267576323 0 0.7696915342 -2.8951045194 0.534466641 0 0.7020426763 2.6072799256 1.3554830254 0 -0.4486052991 -2.3578808369 -2.0737390138 0 -0.0412053048 -2.7840020515 -2.8338123592 0 -1.3166270181 1.8038268121 -1.6798525731 0 -1.7477829637 1.9646670104 -0.7942896307 0 -0.3114247891 -2.9538090121 -1.2988912938 0 -1.0015736655 2.6548711757 -1.9994861638 0 0.1688257834 -3.5982732582 0.2362001469 0 -0.495032393 -3.6852942076 0.9275868768 0 -2.1855857868 1.9937947735 0.8195155727 0 -1.5307336489 2.5806920869 1.2477309746 0 0.0969792822 3.3154197026 1.6302216194 0 0.4257611454 3.6461618811 2.4707898994 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7387,-.1272,.2286;1.5963,-1.2179,.3778;-.4212,-.3145,.999;1.3579,1.0816,.5512;.3566,-.0526,-1.2382;-.2953,.7066,-1.4646;.04,-.9319,-1.6271;-1.9395,1.1103,1.1268;.7697,-2.8951,.5345;.702,2.6073,1.3555;-.4486,-2.3579,-2.0737;-.0412,-2.784,-2.8338;-1.3166,1.8038,-1.6799;-1.7478,1.9647,-.7943;-.3114,-2.9538,-1.2989;-1.0016,2.6549,-1.9995;.1688,-3.5983,.2362;-.495,-3.6853,.9276;-2.1856,1.9938,.8195;-1.5307,2.5807,1.2477;.097,3.3154,1.6302;.4258,3.6462,2.4708; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF16 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 677.4280190208 22 22 22 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) -0.0214349309 0.000000 1.395486 0.000000 1.404944 2.296064 0.000000 1.395878 2.318377 2.305324 0.000000 1.517657 2.346567 2.382950 2.343300 0.000000 2.152057 3.267454 2.669758 2.633768 1.025961 0.000000 2.139997 2.554094 2.736777 3.245918 1.012231 1.680376 0.000000 3.084000 4.299217 2.086103 3.347359 3.495378 3.095425 3.958890 0.000000 2.784973 1.876340 2.879822 4.020028 3.375332 4.254747 3.009795 4.871740 0.000000 2.957747 4.048171 3.150471 1.845156 3.731191 3.543997 4.675469 3.044863 5.563711 0.000000 3.418602 3.389847 3.690201 4.688677 2.580819 3.128228 1.572126 4.949164 2.928411 6.142994 0.000000 4.128644 3.930447 4.575245 5.325280 3.188190 3.758168 2.212006 5.869859 3.466295 6.867935 0.961907 0.000000 3.405218 4.674388 3.530604 3.556949 2.537920 1.514385 3.054101 2.957374 5.597847 3.732804 4.269475 4.899643 0.000000 3.406594 4.762914 3.189085 3.497855 2.948708 2.035137 3.504274 2.111196 5.632109 3.322066 4.691404 5.442602 0.997991 0.000000 3.380261 3.076339 3.501153 4.742783 2.977720 3.664225 2.078276 5.005136 2.129192 6.244880 0.987086 1.567749 4.877567 5.148704 0.000000 3.966463 5.234394 4.259656 3.814164 3.123233 2.140239 3.753483 3.610941 6.352994 3.763030 5.043706 5.585674 0.962133 1.576613 5.694246 0.000000 3.517608 2.779142 3.422431 4.838851 3.844592 4.651912 3.255437 5.235342 0.971828 6.328191 2.693625 3.183100 5.921192 5.973408 1.732767 6.743140 0.000000 3.830295 3.280792 3.372360 5.128199 4.314206 5.005143 3.793900 5.012370 1.542229 6.419702 3.282094 3.894408 6.132227 6.037906 2.350742 7.001574 0.962443 0.000000 3.660504 4.981224 2.910954 3.668786 3.858078 3.232225 4.415757 0.967226 5.719812 3.000337 5.506823 6.385336 2.652926 1.672390 5.699027 3.128207 6.095468 5.926357 0.000000 3.677164 4.996433 3.110498 3.328106 4.083664 3.520682 4.803150 1.530958 5.982061 2.235533 6.049187 6.903451 3.036463 2.143932 6.213107 3.290886 6.487782 6.359069 0.978084 0.000000 3.771953 4.936356 3.720655 2.782796 4.431605 4.066634 5.352873 3.043590 6.342226 0.971105 6.797303 7.559738 3.903817 3.332557 6.931791 3.849405 7.053198 7.060748 2.759355 1.826355 0.000000 4.400358 5.423098 4.309339 3.336245 5.238572 4.964671 6.156322 3.719095 6.830505 1.549037 7.580619 8.348884 4.863944 4.267606 7.636331 4.796177 7.585595 7.548482 3.503735 2.541451 0.961272 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2495,-.7118,-.4146;-1.3898,-1.4715,-.679;-.0434,-.6148,.9718;.8848,-1.2199,-1.0498;-.4916,.6752,-.981;.2797,1.3335,-.8247;-1.3779,1.0824,-.71;1.593,.3722,1.8083;-2.8145,-1.2574,.5231;2.6507,-1.2827,-.5185;-2.7721,1.584,-.1845;-3.4385,1.8802,-.8118;1.4357,2.2466,-.4738;1.8852,1.8396,.3189;-3.1642,.8333,.3226;2.1141,2.3896,-1.1409;-3.4637,-.7268,1.0145;-3.2625,-.8644,1.9455;2.3964,.8556,1.5708;2.9593,.1783,1.1452;3.4939,-1.0491,-.097;3.9708,-1.8729,.037; 1.2352668 0.5534058 0.4820405 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= 498 RedAO= T EigKep= 4.44D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554500244258 -783.592214981276 -0.037714737017 -783.592421464224 -0.000206482948 -783.592701848054 -0.000280383830 -783.592719091672 -0.000017243618 -783.592720190683 -0.000001099010 -783.592720254855 -0.000000064172 -783.592720265984 -0.000000011129 -783.592720266118 -0.000000000134 -783.592720266156 -0.000000000038 -783.592720266 10 7.810567627700e+02 -3.214416487070e+03 9.723604199441e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1407S Fri Sep 30 02:15:38 2022 -24.65655 -24.65626 -24.65069 -19.17732 -19.15430 -19.15034 -19.14827 -19.14105 -19.12733 -6.86823 -1.21173 -1.17153 -1.16476 -1.07761 -1.04713 -1.03793 -1.03181 -1.02928 -1.01129 -0.60399 -0.60099 -0.57045 -0.56016 -0.55841 -0.55642 -0.54228 -0.52830 -0.51254 -0.50751 -0.45690 -0.44350 -0.43055 -0.42649 -0.41996 -0.41549 -0.41032 -0.40483 -0.39621 -0.38635 -0.38078 -0.37165 -0.35672 -0.34825 -0.34437 -0.33482 -0.32325 -0.01576 -0.00067 0.01524 0.03122 0.04213 0.06274 0.07974 0.08632 0.09558 0.11135 0.12132 0.12456 0.13405 0.13805 0.14612 0.15548 0.15746 0.16295 0.16846 0.17080 0.17278 0.17821 0.18693 0.19485 0.19935 0.20325 0.21610 0.21972 0.22854 0.23653 0.25109 0.25312 0.25667 0.26022 0.26364 0.27238 0.27469 0.28665 0.28788 0.29658 0.30570 0.31739 0.32072 0.32494 0.33761 0.34363 0.35999 0.36480 0.38544 0.39105 0.40175 0.41014 0.41596 0.42559 0.44487 0.45533 0.47191 0.47674 0.48123 0.48858 0.50215 0.51043 0.51762 0.52925 0.53674 0.54284 0.54803 0.55588 0.57331 0.58328 0.60369 0.61068 0.62086 0.63763 0.63934 0.65814 0.66927 0.67549 0.68575 0.69210 0.70415 0.71527 0.74466 0.75463 0.77370 0.77897 0.78542 0.79532 0.80603 0.81434 0.82280 0.84166 0.84621 0.86322 0.87151 0.87840 0.89873 0.90903 0.92674 0.92913 0.93779 0.95289 0.95906 0.97219 0.98094 0.98998 1.00600 1.00718 1.01523 1.02828 1.03465 1.04575 1.05393 1.06678 1.07541 1.08470 1.09688 1.10225 1.10923 1.11724 1.12343 1.14408 1.14811 1.14868 1.16382 1.17471 1.18139 1.19457 1.20800 1.22237 1.22829 1.23328 1.24133 1.26056 1.26855 1.28232 1.28940 1.30339 1.31257 1.32480 1.33517 1.34335 1.35251 1.36444 1.37064 1.37377 1.39717 1.40682 1.41715 1.42908 1.43842 1.44161 1.45775 1.46864 1.48052 1.48728 1.50358 1.52013 1.53122 1.53771 1.54835 1.57133 1.58088 1.58724 1.60527 1.61500 1.62796 1.64869 1.65624 1.66485 1.68793 1.69658 1.71374 1.73866 1.75124 1.77434 1.78554 1.79238 1.82424 1.82944 1.84934 1.89525 1.91644 1.95637 1.96656 2.00784 2.04005 2.06732 2.12142 2.14143 2.16161 2.17507 2.23419 2.24013 2.26603 2.27394 2.30571 2.35124 2.37246 2.50555 2.58908 2.60890 2.64504 2.66875 2.71097 2.71567 2.73413 2.75663 2.76329 2.76828 2.77600 2.78680 2.81095 2.84204 2.89308 2.91494 2.97268 3.04137 3.09258 3.12250 3.13495 3.15351 3.16097 3.18752 3.22943 3.24523 3.26097 3.28954 3.30172 3.33060 3.35032 3.36001 3.36585 3.37539 3.38633 3.40586 3.41539 3.42482 3.44140 3.44969 3.46426 3.46714 3.48534 3.49462 3.50100 3.51311 3.55897 3.62936 3.63543 3.66146 3.70245 3.72991 3.75084 3.78996 3.82360 3.86553 3.94939 3.98924 3.99990 4.01124 4.01726 4.09073 4.11658 4.14674 4.16182 4.17073 4.22476 4.23339 4.24789 4.26816 4.28186 4.31223 4.32512 4.34320 4.36796 4.59830 4.60786 4.61021 4.63031 4.63636 4.65827 4.68323 4.69589 4.70534 4.71915 4.73554 4.74395 4.74975 4.76767 4.79299 4.79643 4.81718 4.82449 4.84273 4.85099 4.90472 4.91715 4.95444 4.96212 4.98702 5.01492 5.03221 5.03901 5.05538 5.06585 5.08227 5.08771 5.09651 5.11694 5.13903 5.14555 5.15083 5.16366 5.16624 5.21026 5.22434 5.23863 5.25218 5.26852 5.27417 5.28812 5.30177 5.31153 5.33316 5.37204 5.38649 5.39172 5.40654 5.42973 5.44087 5.44571 5.46020 5.46689 5.50508 5.52462 5.53236 5.55419 5.56434 5.59183 5.59444 5.60283 5.62968 5.65261 5.67844 5.70863 5.72238 5.74007 5.75300 5.77150 5.77874 5.79850 5.81676 5.87304 5.91246 6.08751 6.43776 6.46095 6.49744 6.51842 6.56475 6.57678 6.63959 6.64345 6.64755 6.66332 6.67596 6.71346 6.72573 6.74989 6.76214 6.79749 6.86558 6.89771 6.91058 6.91251 6.93823 6.95098 6.97392 6.99057 7.00648 7.01487 7.03757 7.04825 7.05559 7.08307 7.10645 7.15085 7.17363 7.23569 7.33572 7.35941 7.43181 7.44067 7.47584 7.64194 8.02927 8.05337 14.33937 14.35329 14.36763 14.37805 14.38034 14.38446 14.39691 14.41109 14.41310 14.42360 14.43012 14.43448 14.44416 14.44813 14.45419 14.46689 14.47369 14.58103 14.64940 14.65420 14.65743 14.65993 14.68458 14.78766 14.93697 15.01721 15.02868 15.06169 15.07309 15.08675 16.01240 19.32914 19.34974 19.35813 19.36820 19.38382 19.39690 19.40993 19.43452 19.44824 19.49687 19.50102 19.56101 19.59298 19.61861 19.63416 49.98215 49.99001 49.99654 50.01357 50.04430 50.09391 66.98963 67.06738 67.07050 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 B F F F O H H H H H O H O H H H O H O H O H 1.127100 -0.388998 -0.383542 -0.422187 -1.085266 0.628228 0.569513 0.280699 0.323464 0.368225 -0.689401 0.241203 -0.702415 0.450378 0.446296 0.231413 -0.577163 0.233450 -0.629861 0.365431 -0.628892 0.242326 -0.00000 -0.4786 0.3240 -0.4207 0.7149 -51.3313 -59.3271 -59.1772 -8.4102 -3.9245 -9.3796 5.2805 -2.7152 -2.5654 -8.4102 -3.9245 -9.3796 5.4587 -19.1945 5.2503 15.7253 -4.0238 -13.0733 -20.3902 -0.1182 -9.9454 0.0052 -1675.2385 -631.0233 -318.6057 -186.3725 23.0016 -40.5577 -32.7303 -56.4508 -27.4399 -287.8178 -319.2243 -149.4012 -75.6580 -10.6972 2.5570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5927203 RMSD=2.349e-09 Dipole=0.079073,-0.1191809,-0.2421765 Quadrupole=-10.4055239,4.1427937,6.2627302,4.2348221,-0.9673113,2.5698428 PG=C01 [X(B1F3H12O6)] 0 0.7387478997 -0.1271495074 0.2286225272 0 1.5962533491 -1.2179319585 0.3778180113 0 -0.4211499419 -0.3144990243 0.9989498465 0 1.3578498552 1.0816295925 0.5511764089 0 0.3565811731 -0.0526182828 -1.2382364008 0 -0.2952611613 0.7066316493 -1.4645946793 0 0.0399938376 -0.9319234545 -1.6270895026 0 -1.9395274042 1.1102888104 1.1267576323 0 0.7696915342 -2.8951045194 0.534466641 0 0.7020426763 2.6072799256 1.3554830254 0 -0.4486052991 -2.3578808369 -2.0737390138 0 -0.0412053048 -2.7840020515 -2.8338123592 0 -1.3166270181 1.8038268121 -1.6798525731 0 -1.7477829637 1.9646670104 -0.7942896307 0 -0.3114247891 -2.9538090121 -1.2988912938 0 -1.0015736655 2.6548711757 -1.9994861638 0 0.1688257834 -3.5982732582 0.2362001469 0 -0.495032393 -3.6852942076 0.9275868768 0 -2.1855857868 1.9937947735 0.8195155727 0 -1.5307336489 2.5806920869 1.2477309746 0 0.0969792822 3.3154197026 1.6302216194 0 0.4257611454 3.6461618811 2.4707898994