Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF88 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:.8825,.1307,-.0437;1.2394,-.5886,-1.1657;1.0644,-.6156,1.1199;1.6093,1.3199,.0272;-.5889,.4566,-.1282;-1.2148,.227,.6649;-.8772,1.251,-.6959;1.6301,1.9671,-3.0546;.4246,-3.2353,-.4065;-2.374,-3.4059,2.1027;-1.1321,2.448,-1.6111;-1.3525,3.2558,-1.1423;-2.0653,-.1981,1.7659;-2.1862,-1.1836,1.669;-.2555,2.6092,-2.0355;-1.5907,-.0693,2.5909;.3394,-3.2982,.5483;.7929,-2.508,.8703;1.4176,2.6638,-2.4291;1.7711,2.3453,-1.587;-2.1615,-2.7866,1.4034;-1.2794,-3.0499,1.054; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212283/Gau-17092.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212283/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF88/ #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 CONF88 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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3798 1.3942 1.3955 1.5094 1.0362 1.0181 1.4547 1.5281 0.9601 0.9606 0.958 0.9596 0.9872 0.9975 0.9605 1.6251 1.7197 0.9664 1.714 0.9672 0.9846 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 111.4586 110.5365 108.6105 110.2372 106.8276 109.0585 119.8788 118.4086 115.3827 113.8972 103.7227 106.0418 106.6153 108.784 106.0108 103.6514 111.5578 103.0862 109.963 104.3239 98.3808 120.9938 106.5568 109.5907 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 13 11 17 5 5 13 11 17 6 7 14 15 22 6 7 14 15 22 13 11 21 19 21 13 11 21 19 21 3 20 2 1 5 3 20 2 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5547 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 173.1143 171.5843 165.985 174.0088 183.6382 178.2926 177.8104 184.2372 185.7604 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 14 127.8523 -81.3598 7.5125 158.3003 -111.6196 39.1682 -104.3241 9.295 47.3972 161.0163 -75.449 37.7308 131.0946 -115.7256 74.7424 -31.8285 -168.2905 85.1385 157.7851 34.7185 44.1638 -78.9028 139.5254 -90.0917 -110.9666 19.4163 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 456 302 668.9250612172 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= 2.35D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 74 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00121 0.00155 0.00231 0.00361 0.00466 0.00663 0.01026 0.01244 0.01664 0.01882 0.02094 0.02472 0.02893 0.03087 0.03243 0.03263 0.03844 0.04270 0.04596 0.05533 0.06289 0.06533 0.06979 0.07231 0.07787 0.08123 0.09553 0.10612 0.10733 0.11669 0.12543 0.12967 0.13683 0.14249 0.15720 0.16367 0.18024 0.21675 0.25799 0.27203 0.31627 0.36059 0.41505 0.41632 0.43364 0.45650 0.47101 0.50145 0.50944 0.52632 0.54363 0.55331 0.55566 0.56110 0.56623 0.57254 0.59385 1.52471 2.82010 -2.79573236e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.68007 2.60840 2.64045 2.86778 1.93221 1.90986 2.87239 2.98283 1.81921 1.83625 1.81614 1.81780 1.86679 1.87734 1.81845 3.14412 3.27043 1.82244 3.25709 1.83739 1.86639 1.93002 1.90434 1.89529 1.98351 1.87893 1.86885 2.02331 1.99949 1.95478 2.08628 1.83952 1.86716 2.00255 2.00173 1.85543 1.80122 1.85141 1.91622 2.02982 1.83850 1.75192 2.16796 1.87141 1.92045 3.15834 3.01501 3.07721 2.86669 2.96288 3.11382 3.11767 3.04403 3.19945 3.18157 1.25200 -1.06681 -0.83812 3.12625 -2.97711 0.98727 -2.23787 -0.16260 1.71327 -2.49464 -0.50589 1.65402 1.84496 -2.27831 1.61068 -0.30822 -2.49447 1.86981 -1.94485 0.30653 2.15162 -1.88019 1.66052 -0.71920 -2.72072 1.18275 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00014 -0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00004 0.00000 0.00016 0.00004 0.00000 0.00004 -0.00000 0.00016 -0.00018 -0.00002 0.00006 0.00016 0.00001 -0.00012 -0.00014 0.00005 -0.00004 -0.00001 -0.00001 -0.00005 -0.00001 -0.00005 -0.00008 -0.00000 -0.00001 -0.00007 -0.00001 -0.00006 -0.00003 -0.00009 0.00016 0.00018 0.00015 0.00017 -0.00059 -0.00046 -0.00053 -0.00039 -0.00024 -0.00019 -0.00018 -0.00014 0.00062 0.00064 0.00049 0.00051 0.00015 0.00005 0.00026 0.00016 -0.00001 0.00001 0.00005 -0.00008 -0.00001 -0.00001 0.00018 0.00010 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00015 0.00016 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00009 0.00005 -0.00000 -0.00031 -0.00009 0.00002 0.00001 -0.00002 0.00009 0.00017 -0.00002 -0.00025 -0.00016 0.00011 0.00013 0.00013 -0.00011 -0.00005 0.00001 0.00010 -0.00008 0.00001 0.00008 0.00013 -0.00000 0.00012 0.00009 0.00009 0.00006 0.00010 0.00007 -0.00003 -0.00007 -0.00008 -0.00012 0.00006 -0.00023 0.00015 -0.00013 -0.00004 0.00008 -0.00014 -0.00002 -0.00025 -0.00009 0.00004 0.00020 0.00030 0.00029 0.00036 0.00035 0.00002 -0.00002 0.00004 -0.00006 0.00001 -0.00000 0.00005 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00013 0.00016 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00015 -0.00005 0.00002 0.00005 -0.00002 0.00026 -0.00001 -0.00004 -0.00018 -0.00000 0.00012 0.00002 -0.00001 -0.00006 -0.00009 -0.00001 0.00009 -0.00013 -0.00000 0.00003 0.00006 -0.00000 0.00011 0.00002 0.00008 -0.00001 0.00007 -0.00002 0.00013 0.00011 0.00007 0.00004 -0.00053 -0.00068 -0.00037 -0.00052 -0.00027 -0.00011 -0.00032 -0.00016 0.00037 0.00055 0.00053 0.00070 0.00046 0.00035 0.00062 0.00050 2.68009 2.60838 2.64049 2.86772 1.93222 1.90986 2.87244 2.98287 1.81921 1.83625 1.81614 1.81779 1.86678 1.87732 1.81845 3.14425 3.27059 1.82242 3.25711 1.83740 1.86639 1.93003 1.90431 1.89530 1.98352 1.87894 1.86883 2.02331 1.99954 1.95480 2.08624 1.83953 1.86716 2.00239 2.00168 1.85546 1.80127 1.85139 1.91647 2.02981 1.83846 1.75174 2.16796 1.87153 1.92047 3.15833 3.01495 3.07713 2.86668 2.96297 3.11369 3.11767 3.04405 3.19950 3.18156 1.25211 -1.06679 -0.83804 3.12625 -2.97704 0.98725 -2.23774 -0.16249 1.71334 -2.49459 -0.50642 1.65334 1.84459 -2.27883 1.61041 -0.30833 -2.49479 1.86966 -1.94447 0.30708 2.15215 -1.87948 1.66098 -0.71885 -2.72010 1.18326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001560 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.389378e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.4182 1.3803 1.3973 1.5176 1.0225 1.0107 1.52 1.5784 0.9627 0.9717 0.9611 0.9619 0.9879 0.9934 0.9623 1.6638 1.7306 0.9644 1.7236 0.9723 0.9877 -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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 110.582 109.1107 108.5919 113.6465 107.6547 107.0771 115.9272 114.5624 112.0007 119.5349 105.3965 106.9806 114.7375 114.6909 106.3085 103.2023 106.078 109.7911 116.3 105.3385 100.3777 124.2147 107.2238 110.0339 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 13 11 17 5 5 13 11 6 7 14 15 22 6 7 14 15 13 11 21 19 21 13 11 21 19 3 20 2 1 5 3 20 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.9597 -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 = 0.0 172.7473 176.3112 164.2493 169.7607 178.4089 178.6294 174.4099 183.3147 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 71.7342 -61.1238 -48.021 179.121 -170.5757 56.5663 -128.2207 -9.3161 98.1634 -142.9321 -28.9856 94.7684 105.7087 -130.5373 92.2852 -17.6596 -142.9227 107.1324 -111.4316 17.5631 123.2785 -107.7269 95.1408 -41.2069 -155.8856 -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) -0.0209721754 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:.8825,.1307,-.0436;1.2394,-.5886,-1.1657;1.0644,-.6156,1.1199;1.6093,1.32,.0271;-.5889,.4566,-.1282;-1.2148,.2269,.6649;-.8772,1.251,-.696;1.6301,1.9671,-3.0546;.4246,-3.2353,-.4065;-2.374,-3.4058,2.1027;-1.1322,2.4479,-1.6111;-1.3525,3.2558,-1.1423;-2.0653,-.1981,1.7659;-2.1862,-1.1836,1.669;-.2555,2.6092,-2.0355;-1.5907,-.0693,2.5909;.3394,-3.2982,.5483;.7929,-2.5079,.8703;1.4176,2.6638,-2.4291;1.771,2.3453,-1.587;-2.1615,-2.7866,1.4034;-1.2794,-3.0499,1.054; 0.000000 1.379752 0.000000 1.394211 2.292380 0.000000 1.395535 2.280827 2.288534 0.000000 1.509438 2.347638 2.332528 2.366767 0.000000 2.215920 3.168540 2.472227 3.094702 1.036157 0.000000 2.185714 2.843428 3.248303 2.590435 1.018148 1.736286 0.000000 3.605138 3.201922 4.941308 3.149016 3.971039 4.995643 3.516028 0.000000 3.416294 2.871461 3.098627 4.726688 3.838487 3.977724 4.680300 5.960767 0.000000 5.264923 5.628204 4.535890 6.519834 4.804395 4.075326 5.635575 8.455759 3.762614 0.000000 3.447543 3.878590 4.654954 3.387014 2.541594 3.181188 1.528110 3.153530 6.014428 7.042860 0.000000 3.996053 4.636567 5.093775 3.726553 3.073604 3.529704 2.108104 3.770015 6.769993 7.480052 0.959634 0.000000 3.474551 4.434878 3.222888 4.339436 2.489225 1.454713 3.093924 6.448365 4.488088 3.240114 4.390519 4.571128 0.000000 3.751986 4.485997 3.345213 4.834135 2.910554 1.985239 3.637792 6.841255 3.915723 2.272010 5.005775 5.320347 0.997544 0.000000 3.377201 3.635569 4.700832 3.064965 2.895279 3.726610 2.006369 2.237463 6.105249 7.602241 0.987239 1.555357 5.060341 5.642311 0.000000 3.619083 4.731941 3.084176 4.329304 2.945136 1.984554 3.613265 6.811161 4.802996 3.461866 4.919717 5.004965 0.960455 1.563998 5.510032 0.000000 3.521758 3.330132 2.836985 4.817840 3.926534 3.854341 4.870717 6.509256 0.960620 3.128995 6.312433 6.976767 4.108024 3.479404 6.475140 4.280583 0.000000 2.793895 2.833480 1.927916 4.003784 3.419755 3.398947 4.401409 6.010997 1.514864 3.514899 5.867216 6.470999 3.782443 3.356604 5.977300 3.819558 0.966353 0.000000 3.520419 3.493724 4.845057 2.806399 3.767229 4.737202 3.204061 0.960053 6.314765 8.470833 2.686463 3.111224 6.157892 6.677119 1.719656 6.459125 6.750784 6.166324 0.000000 2.841792 3.011281 4.073501 1.919097 3.356266 4.298133 3.000764 1.522065 5.860826 7.991960 2.905111 3.283758 5.694607 6.222038 2.092267 5.881014 6.201464 5.527128 0.967219 0.000000 4.457698 4.795629 3.898766 5.742580 3.916292 3.243945 4.728570 7.539764 3.188206 0.957966 6.127603 6.606491 2.615547 1.625113 6.676366 3.019925 2.692135 3.015044 7.563435 7.123490 0.000000 3.999351 4.162855 3.379843 5.338009 3.764238 3.300459 4.660662 7.107443 2.251833 1.557182 6.111493 6.677586 3.042531 2.164158 6.528276 3.367911 1.714044 2.149848 7.214703 6.737044 0.984644 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:.4427,-.6824,.4033;.562,-1.5128,-.6921;-.6876,-.9929,1.1581;1.5879,-.7525,1.1978;.2669,.7354,-.0839;-.5255,1.3058,.263;1.0956,1.2599,-.3572;3.6883,-.9833,-1.137;-2.1956,-1.903,-1.3913;-4.5266,.8715,-.3784;2.433,1.884,-.7532;2.7633,2.5279,-.1229;-1.704,2.0324,.7096;-2.4769,1.6651,.1969;3.0636,1.125,-.7235;-1.8701,1.8161,1.6305;-2.7626,-1.6993,-.6431;-2.1521,-1.6745,.1056;3.8525,-.3717,-.4155;3.2826,-.6868,.2997;-3.6069,.857,-.6463;-3.3504,-.0909,-.7179; 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0.000000 1.418234 0.000000 1.380304 2.300653 0.000000 1.397265 2.293752 2.324806 0.000000 1.517565 2.384697 2.340684 2.345361 0.000000 2.169182 2.778231 2.576329 3.270053 1.022481 0.000000 2.144649 2.677653 3.247276 2.605590 1.010653 1.685565 0.000000 3.743075 3.190671 5.014736 3.248219 4.251466 5.031213 3.751452 0.000000 2.716751 1.862519 2.629091 3.822690 3.621225 3.544425 4.174314 4.825844 0.000000 5.182940 4.633838 5.021415 6.557343 5.017930 4.221105 5.454940 7.342121 3.560417 0.000000 3.416764 3.572445 4.687762 3.461156 2.583997 3.161364 1.578443 3.251536 5.235475 6.431046 0.000000 4.139783 4.468993 5.357914 4.013363 3.189031 3.760297 2.216702 3.869214 6.147613 7.226918 0.961936 0.000000 3.499424 3.849121 3.513292 4.727911 2.542207 1.520005 3.064302 6.335284 3.990912 3.317225 4.330285 4.877191 0.000000 3.722931 3.775906 3.614758 5.068081 3.101440 2.135681 3.649911 6.495436 3.489330 2.343093 4.875182 5.536496 0.993444 0.000000 3.356787 3.362960 4.718153 3.125131 2.959728 3.699490 2.072518 2.323407 5.151121 6.822464 0.987863 1.567239 4.988886 5.435030 0.000000 3.990364 4.548736 3.736436 5.163913 3.066048 2.111489 3.700620 7.111268 4.575502 3.786097 5.038753 5.487932 0.962283 1.565188 5.719073 0.000000 3.447376 2.797702 3.015355 4.609873 4.255112 4.003275 4.908734 5.796025 0.971703 3.193544 6.064819 6.960949 4.140809 3.484512 6.055937 4.597752 0.000000 3.326168 3.040828 2.540934 4.418776 4.245389 4.046002 5.032249 6.103290 1.517337 3.802046 6.326120 7.171132 4.253608 3.714925 6.318012 4.544221 0.964392 0.000000 3.475813 3.293734 4.792234 2.785700 3.808733 4.685954 3.243839 0.962682 5.089885 7.526801 2.693743 3.181069 6.083894 6.385616 1.730636 6.796329 6.054254 6.260027 0.000000 2.752964 2.798089 3.989720 1.874392 3.336148 4.274304 3.001802 1.538614 4.589014 7.271441 2.936850 3.471884 5.732409 6.036185 2.132303 6.367657 5.527415 5.608188 0.972306 0.000000 4.468516 4.115225 4.172864 5.862728 4.330613 3.521322 4.896789 7.022372 3.075039 0.961060 6.044330 6.825588 2.652995 1.663796 6.439929 3.048767 2.700718 3.137575 7.121492 6.766899 0.000000 4.016617 3.532676 3.659461 5.379306 4.213805 3.581079 4.831466 6.541909 2.200587 1.568827 6.005786 6.849660 3.103593 2.206707 6.257937 3.545888 1.723577 2.241961 6.707514 6.294839 0.987654 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:.4567,-.6039,.6791;.235,-.9638,-.6747;-.5587,-1.0842,1.4813;1.7281,-1.0364,1.0651;.4498,.9099,.7847;-.4613,1.3614,.677;1.1676,1.3721,.2439;3.2111,-.9984,-1.8246;-1.4857,-1.6342,-.9166;-3.8911,.8609,-1.7321;2.3597,1.908,-.6412;2.9844,2.5355,-.2654;-1.8018,2.0657,.5455;-2.4658,1.5931,-.0225;2.8759,1.1062,-.8992;-2.2429,2.2496,1.3808;-2.4299,-1.8104,-.769;-2.4562,-2.1181,.1446;3.4771,-.5106,-1.0384;3.0079,-.9361,-.3007;-3.5475,.6465,-.8605;-3.2251,-.2864,-.8946; 1.1385198 0.5431379 0.4682762 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= 2.20D-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 -4.28083613e-01 7.23789352e-01 1.86251727e-01 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 -0.002135762 0.001606533 0.001240279 0.001494099 -0.004214296 -0.006418918 -0.001354262 -0.006029935 0.006331300 0.002644697 0.007886210 -0.001407587 -0.002871781 0.000997342 -0.000835011 0.002686352 0.000404077 -0.002312048 0.001259245 -0.002863956 0.002160849 0.001854909 -0.001917218 -0.003354219 0.001153488 -0.000598001 -0.003925157 -0.001552524 -0.002946044 0.002016962 -0.001106849 -0.001056010 -0.000992981 -0.001590033 0.003148232 0.000545907 -0.001927015 0.000354149 -0.000351067 -0.000363284 0.000580706 0.000955890 0.001129539 0.001642113 -0.001046017 0.000708965 0.000406527 0.002964405 -0.002803715 -0.001579374 0.000954750 0.003077741 0.004467035 0.001436904 -0.002900863 0.001940094 -0.000939794 0.002189699 -0.002035478 0.004397651 -0.001697626 0.001611244 -0.001186956 0.002104981 -0.001803948 -0.000235141 0.007886210 0.002587034 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549973926641 -783.549975749670 -0.000001823029 -783.549975725318 0.000000024352 -783.549975788696 -0.000000063378 -783.549975789026 -0.000000000330 -783.549975789104 -0.000000000078 -783.549975789116 -0.000000000012 -783.549975789 7 7.811816654764e+02 -3.199751721902e+03 9.649214971135e+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) PT48393.400S Fri Sep 30 03:31:40 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 1.005498 -0.417459 -0.417894 -0.367616 -1.015528 0.591272 0.568251 0.263171 0.268863 0.282176 -0.671593 0.272495 -0.665990 0.445700 0.405000 0.264547 -0.567709 0.295850 -0.554178 0.292966 -0.704377 0.426556 -0.00000 -24.65483 -24.65463 -24.64857 -19.17855 -19.15339 -19.15099 -19.14902 -19.13874 -19.13841 -6.87509 -1.21229 -1.16964 -1.16571 -1.07906 -1.04777 -1.04226 -1.03301 -1.03088 -1.01851 -0.60716 -0.60077 -0.56943 -0.56596 -0.55825 -0.55251 -0.54880 -0.53636 -0.51280 -0.50467 -0.46005 -0.44483 -0.43915 -0.43217 -0.41528 -0.41019 -0.40425 -0.40400 -0.39193 -0.38340 -0.37963 -0.37101 -0.35563 -0.34802 -0.34221 -0.33891 -0.33132 -0.01571 0.00084 0.01654 0.03447 0.04221 0.05559 0.07857 0.08473 0.10501 0.10937 0.11696 0.12663 0.13080 0.13865 0.14543 0.15407 0.16008 0.16398 0.17076 0.17747 0.17859 0.18606 0.19234 0.19581 0.20369 0.20917 0.21645 0.22888 0.23774 0.23830 0.25535 0.26267 0.26554 0.27467 0.27780 0.28096 0.28500 0.28911 0.29264 0.30295 0.30861 0.32575 0.33951 0.34348 0.34560 0.35415 0.36803 0.37516 0.37669 0.39993 0.40918 0.44926 0.46205 0.46628 0.48042 0.48827 0.49386 0.50165 0.51386 0.53182 0.53929 0.54535 0.56112 0.57070 0.58003 0.58138 0.60383 0.61361 0.62813 0.64407 0.68683 0.75231 0.91038 0.92537 0.93026 0.93690 0.94476 0.95435 0.96072 0.98297 0.99533 0.99895 1.01814 1.02997 1.03888 1.04822 1.06347 1.07083 1.07886 1.08308 1.10018 1.16369 1.21653 1.23429 1.23703 1.26066 1.26479 1.27732 1.28629 1.29923 1.31285 1.32520 1.33673 1.34932 1.35982 1.37091 1.38377 1.39609 1.41088 1.41260 1.42565 1.43830 1.44541 1.45540 1.47209 1.48841 1.49781 1.50957 1.51422 1.55020 1.56640 1.58428 1.60449 1.61655 1.63986 1.65196 1.70663 1.72318 1.73272 1.76400 1.79084 1.79721 1.87311 1.94110 1.96273 1.98554 2.00018 2.01015 2.01729 2.03124 2.03378 2.11319 2.18572 2.23359 2.24833 2.27929 2.29657 2.30499 2.31722 2.34253 2.37554 2.41791 2.46715 2.50018 2.53466 2.54744 2.58465 2.65617 2.68107 2.69061 2.71449 2.73574 2.79725 2.84048 3.07438 3.08916 3.09642 3.10191 3.10621 3.12794 3.15069 3.16964 3.19229 3.19781 3.22410 3.24634 3.28000 3.28410 3.29296 3.30062 3.33093 3.44589 3.62835 3.65526 3.66058 3.70570 3.73252 3.76300 3.77302 3.79633 3.80579 3.81821 3.82441 3.84224 3.86138 3.86161 3.87319 3.88492 3.89016 3.90038 3.91515 3.95244 3.97812 4.08021 4.24355 4.26760 4.38232 4.63261 4.65645 4.95433 4.96568 4.96987 4.98653 5.00662 5.03728 5.30734 5.36349 5.37077 5.37946 5.40489 5.51263 5.60128 5.61038 5.63305 5.64388 5.65803 5.78111 6.29503 6.34030 6.35386 6.39287 6.43617 6.44572 6.53173 6.60508 6.65838 14.53372 49.84641 49.85885 49.87656 49.89346 49.90983 49.93819 66.82477 66.82842 66.85194 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 0.820595 -0.391590 -0.337936 -0.350921 -0.813060 0.566360 0.501380 0.260737 0.296660 0.284538 -0.680646 0.283399 -0.703507 0.444423 0.408524 0.273001 -0.572567 0.265369 -0.561025 0.289932 -0.715584 0.431918 -0.00000 -1.25245066e-01 9.68519597e-01 -4.29561494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3183 2.4617 -1.0918 2.7117 -55.5505 -57.7331 -58.3164 0.4599 -2.5055 4.6939 1.6495 -0.5331 -1.1164 0.4599 -2.5055 4.6939 -10.6743 3.6150 -14.3653 16.7455 29.6937 -10.5317 -13.0851 6.9984 13.2743 14.9384 -1858.2951 -668.4848 -314.2541 28.7872 53.6794 29.4567 11.1104 -5.5964 18.5297 -327.5490 -268.2485 -166.8340 -7.0728 -36.1568 -55.7820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5499758 1.822E-9 9.214E-6 -3.2006884,0.9111158,2.2895726,-1.2434938,-2.6876818,-0.1118127 C01 [X(B1F3H12O6)] -1.0440226 0.1763704 -0.1309577 -0.000016646 -0.000027019 -0.000001207 0.000006588 0.000007970 0.000015348 -0.000001109 -0.000005335 -0.000003809 0.000012370 0.000019453 -0.000008775 0.000010935 -0.000006895 0.000006636 0.000007198 0.000004428 -0.000010093 -0.000007533 0.000005604 -0.000011675 0.000003172 -0.000003419 0.000002731 -0.000004412 -0.000003969 0.000002213 -0.000012031 0.000005356 0.000005980 0.000000342 0.000005493 0.000005598 -0.000001607 -0.000002067 -0.000004559 -0.000023495 -0.000013019 0.000008629 -0.000000553 0.000011985 -0.000000056 -0.000006311 -0.000003902 0.000005250 0.000003028 0.000002204 0.000000213 0.000003724 0.000014725 0.000000957 0.000008473 -0.000006843 0.000006694 0.000007586 0.000006510 -0.000014079 -0.000004778 -0.000002572 0.000004953 0.000012435 -0.000017247 -0.000016599 0.000002625 0.000008559 0.000005650 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:.9435,.318,.2548;.6795,-.5658,-.8226;1.3379,-.3861,1.3745;1.8701,1.2788,-.1583;-.3374,1.0543,.6015;-1.0615,.4988,1.0626;-.7131,1.6193,-.1474;1.229,1.3128,-3.3424;.6237,-2.3341,-.2403;-2.6215,-3.4111,.7521;-1.1306,2.4558,-1.4193;-1.3371,3.3906,-1.3252;-2.1517,-.2892,1.7704;-2.1645,-1.2605,1.562;-.3643,2.3905,-2.0392;-2.14,-.2189,2.73;.5311,-3.1034,.346;1.1325,-2.9006,1.0721;1.1833,2.0635,-2.7414;1.6801,1.791,-1.9513;-1.9991,-2.8893,1.2659;-1.0966,-3.0789,.9122; Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF88 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:.9435,.318,.2548;.6795,-.5658,-.8226;1.3379,-.3861,1.3745;1.8701,1.2788,-.1583;-.3374,1.0543,.6015;-1.0615,.4988,1.0626;-.7131,1.6193,-.1474;1.229,1.3128,-3.3424;.6237,-2.3341,-.2403;-2.6215,-3.4111,.7521;-1.1306,2.4558,-1.4192;-1.3371,3.3906,-1.3252;-2.1517,-.2892,1.7704;-2.1645,-1.2605,1.562;-.3643,2.3905,-2.0392;-2.14,-.2189,2.73;.5311,-3.1034,.346;1.1325,-2.9006,1.0721;1.1833,2.0635,-2.7414;1.6801,1.791,-1.9513;-1.9991,-2.8893,1.2659;-1.0966,-3.0789,.9122; Optimization 6Agua-BF3 CONF88 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/CONF88/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 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.4182 1.3803 1.3973 1.5176 1.0225 1.0107 1.52 1.5784 0.9627 0.9717 0.9611 0.9619 0.9879 0.9934 0.9623 1.6638 1.7306 0.9644 1.7236 0.9723 0.9877 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 22 22 15 20 20 14 22 22 110.582 109.1107 108.5919 113.6465 107.6547 107.0771 115.9272 114.5624 112.0007 119.5349 105.3965 106.9806 114.7375 114.6909 106.3085 103.2023 106.078 109.7911 116.3 105.3385 100.3777 124.2147 107.2238 110.0339 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 13 11 17 5 5 13 11 17 6 7 14 15 22 6 7 14 15 22 13 11 21 19 21 13 11 21 19 21 3 20 2 1 5 3 20 2 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.9597 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 172.7473 176.3112 164.2493 169.7607 178.4089 178.6294 174.4099 183.3147 182.2905 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 14 10 14 71.7342 -61.1238 -48.021 179.121 -170.5757 56.5663 -128.2207 -9.3161 98.1634 -142.9321 -28.9856 94.7684 105.7087 -130.5373 92.2852 -17.6596 -142.9227 107.1324 -111.4316 17.5631 123.2785 -107.7269 95.1408 -41.2069 -155.8856 67.7667 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. 0.00055 0.00069 0.00086 0.00187 0.00284 0.00463 0.00507 0.00655 0.00799 0.01067 0.01436 0.01485 0.01577 0.01743 0.01943 0.02011 0.02115 0.02411 0.02672 0.02712 0.02813 0.02904 0.03168 0.03382 0.03465 0.03826 0.04531 0.05044 0.05873 0.06481 0.07071 0.07721 0.08108 0.08300 0.09934 0.10471 0.11359 0.13244 0.14188 0.17909 0.20369 0.23017 0.27801 0.31033 0.34905 0.36843 0.38307 0.40694 0.43626 0.45322 0.45650 0.49338 0.49656 0.53280 0.53856 0.53944 0.54052 0.54366 0.98374 2.18341 Angle between quadratic step and forces= 77.41 degrees. 1 2 3 0.00128861 0.00000165 0.00000000 0.00000158 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.68007 2.60840 2.64045 2.86778 1.93221 1.90986 2.87239 2.98283 1.81921 1.83625 1.81614 1.81780 1.86679 1.87734 1.81845 3.14412 3.27043 1.82244 3.25709 1.83739 1.86639 1.93002 1.90434 1.89529 1.98351 1.87893 1.86885 2.02331 1.99949 1.95478 2.08628 1.83952 1.86716 2.00255 2.00173 1.85543 1.80122 1.85141 1.91622 2.02982 1.83850 1.75192 2.16796 1.87141 1.92045 3.15834 3.01501 3.07721 2.86669 2.96288 3.11382 3.11767 3.04403 3.19945 3.18157 1.25200 -1.06681 -0.83812 3.12625 -2.97711 0.98727 -2.23787 -0.16260 1.71327 -2.49464 -0.50589 1.65402 1.84496 -2.27831 1.61068 -0.30822 -2.49447 1.86981 -1.94485 0.30653 2.15162 -1.88019 1.66052 -0.71920 -2.72072 1.18275 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 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 -0.00003 -0.00012 0.00011 0.00002 -0.00008 0.00005 0.00055 -0.00018 0.00001 0.00002 -0.00000 -0.00000 -0.00003 -0.00004 0.00001 0.00029 0.00044 -0.00004 0.00003 0.00001 -0.00003 -0.00005 -0.00004 0.00003 0.00010 0.00008 -0.00012 0.00016 0.00012 -0.00003 0.00026 0.00005 0.00001 -0.00062 -0.00031 -0.00001 0.00042 -0.00032 0.00125 0.00002 -0.00008 -0.00041 -0.00038 0.00016 0.00044 0.00003 0.00009 -0.00019 -0.00009 0.00032 -0.00014 -0.00006 0.00022 0.00019 -0.00016 -0.00013 -0.00039 -0.00013 -0.00039 -0.00022 -0.00048 0.00034 0.00058 0.00004 0.00027 -0.00088 -0.00167 -0.00050 -0.00129 -0.00075 -0.00041 -0.00048 -0.00013 0.00073 0.00102 0.00149 0.00178 0.00172 0.00175 0.00259 0.00262 -0.00003 -0.00012 0.00011 0.00002 -0.00008 0.00005 0.00055 -0.00018 0.00001 0.00002 -0.00000 -0.00000 -0.00003 -0.00004 0.00001 0.00029 0.00044 -0.00004 0.00003 0.00001 -0.00003 -0.00005 -0.00004 0.00003 0.00010 0.00008 -0.00012 0.00016 0.00012 -0.00003 0.00026 0.00005 0.00001 -0.00062 -0.00031 -0.00001 0.00042 -0.00032 0.00125 0.00002 -0.00008 -0.00041 -0.00038 0.00016 0.00044 0.00003 0.00009 -0.00019 -0.00009 0.00032 -0.00014 -0.00006 0.00022 0.00019 -0.00016 -0.00013 -0.00039 -0.00013 -0.00039 -0.00022 -0.00048 0.00034 0.00058 0.00004 0.00027 -0.00088 -0.00167 -0.00050 -0.00129 -0.00075 -0.00041 -0.00048 -0.00013 0.00073 0.00102 0.00149 0.00178 0.00172 0.00175 0.00259 0.00262 2.68005 2.60828 2.64056 2.86780 1.93212 1.90991 2.87294 2.98264 1.81921 1.83627 1.81614 1.81779 1.86676 1.87729 1.81846 3.14441 3.27087 1.82240 3.25712 1.83741 1.86636 1.92997 1.90430 1.89532 1.98360 1.87901 1.86873 2.02347 1.99961 1.95475 2.08654 1.83956 1.86718 2.00193 2.00143 1.85543 1.80164 1.85109 1.91747 2.02984 1.83843 1.75151 2.16757 1.87157 1.92090 3.15837 3.01510 3.07702 2.86660 2.96320 3.11368 3.11761 3.04424 3.19964 3.18141 1.25187 -1.06720 -0.83826 3.12586 -2.97733 0.98679 -2.23753 -0.16202 1.71331 -2.49436 -0.50677 1.65235 1.84447 -2.27960 1.60993 -0.30863 -2.49495 1.86968 -1.94412 0.30755 2.15311 -1.87841 1.66224 -0.71744 -2.71813 1.18538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.007234 0.001289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.155257e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.1193034749 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) -0.0207199519 0.000000 1.418234 0.000000 1.380304 2.300653 0.000000 1.397265 2.293752 2.324806 0.000000 1.517565 2.384697 2.340684 2.345361 0.000000 2.169182 2.778231 2.576329 3.270053 1.022481 0.000000 2.144649 2.677653 3.247276 2.605590 1.010653 1.685565 0.000000 3.743075 3.190671 5.014736 3.248219 4.251466 5.031213 3.751452 0.000000 2.716751 1.862519 2.629091 3.822690 3.621225 3.544425 4.174314 4.825844 0.000000 5.182940 4.633838 5.021415 6.557343 5.017930 4.221105 5.454940 7.342121 3.560417 0.000000 3.416764 3.572445 4.687762 3.461156 2.583997 3.161364 1.578443 3.251536 5.235475 6.431046 0.000000 4.139783 4.468993 5.357914 4.013363 3.189031 3.760297 2.216702 3.869214 6.147613 7.226918 0.961936 0.000000 3.499424 3.849121 3.513292 4.727911 2.542207 1.520005 3.064302 6.335284 3.990912 3.317225 4.330285 4.877191 0.000000 3.722931 3.775906 3.614758 5.068081 3.101440 2.135681 3.649911 6.495436 3.489330 2.343093 4.875182 5.536496 0.993444 0.000000 3.356787 3.362960 4.718153 3.125131 2.959728 3.699490 2.072518 2.323407 5.151121 6.822464 0.987863 1.567239 4.988886 5.435030 0.000000 3.990364 4.548736 3.736436 5.163913 3.066048 2.111489 3.700620 7.111268 4.575502 3.786097 5.038753 5.487932 0.962283 1.565188 5.719073 0.000000 3.447376 2.797702 3.015355 4.609873 4.255112 4.003275 4.908734 5.796025 0.971703 3.193544 6.064819 6.960949 4.140809 3.484512 6.055937 4.597752 0.000000 3.326168 3.040828 2.540934 4.418776 4.245389 4.046002 5.032249 6.103290 1.517337 3.802046 6.326120 7.171132 4.253608 3.714925 6.318012 4.544221 0.964392 0.000000 3.475813 3.293734 4.792234 2.785700 3.808733 4.685954 3.243839 0.962682 5.089885 7.526801 2.693743 3.181069 6.083894 6.385616 1.730636 6.796329 6.054254 6.260027 0.000000 2.752964 2.798089 3.989720 1.874392 3.336148 4.274304 3.001802 1.538614 4.589014 7.271441 2.936850 3.471884 5.732409 6.036185 2.132303 6.367657 5.527415 5.608188 0.972306 0.000000 4.468516 4.115225 4.172864 5.862728 4.330613 3.521322 4.896789 7.022372 3.075039 0.961060 6.044330 6.825588 2.652995 1.663796 6.439929 3.048767 2.700718 3.137575 7.121492 6.766899 0.000000 4.016617 3.532676 3.659461 5.379306 4.213805 3.581079 4.831466 6.541909 2.200587 1.568827 6.005786 6.849660 3.103593 2.206707 6.257937 3.545888 1.723577 2.241961 6.707514 6.294839 0.987654 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:.4567,-.6039,.6791;.235,-.9638,-.6747;-.5587,-1.0842,1.4813;1.7281,-1.0364,1.0651;.4498,.9099,.7847;-.4613,1.3614,.677;1.1676,1.3721,.2439;3.2111,-.9984,-1.8246;-1.4857,-1.6342,-.9166;-3.8911,.8609,-1.7321;2.3597,1.908,-.6412;2.9844,2.5355,-.2654;-1.8018,2.0657,.5455;-2.4658,1.5931,-.0225;2.8759,1.1062,-.8992;-2.2429,2.2496,1.3808;-2.4299,-1.8104,-.769;-2.4562,-2.1181,.1446;3.4771,-.5106,-1.0384;3.0079,-.9361,-.3007;-3.5475,.6465,-.8605;-3.2251,-.2864,-.8946; 1.1385198 0.5431379 0.4682762 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= 2.20D-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 -783.549975789118 -783.549975789 1 7.811816709344e+02 -3.199751722720e+03 9.649214924735e+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 8.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.57D+00 1.86D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.81D-02 2.39D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.04D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.20D-07 5.38D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.74D-10 1.25D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.25D-13 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 379 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.958 -0.624 66.202 -0.752 1.021 59.343 79.892 -0.079 75.767 -0.842 0.675 75.663 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4643.200S Fri Sep 30 03:41:23 2022 -24.65483 -24.65463 -24.64857 -19.17855 -19.15339 -19.15099 -19.14902 -19.13874 -19.13841 -6.87509 -1.21229 -1.16964 -1.16571 -1.07906 -1.04777 -1.04226 -1.03301 -1.03088 -1.01851 -0.60716 -0.60077 -0.56943 -0.56596 -0.55825 -0.55251 -0.54880 -0.53636 -0.51280 -0.50467 -0.46005 -0.44483 -0.43915 -0.43217 -0.41528 -0.41019 -0.40425 -0.40400 -0.39193 -0.38340 -0.37963 -0.37101 -0.35563 -0.34802 -0.34221 -0.33891 -0.33132 -0.01571 0.00084 0.01654 0.03447 0.04221 0.05559 0.07857 0.08473 0.10501 0.10937 0.11696 0.12663 0.13080 0.13865 0.14543 0.15407 0.16008 0.16398 0.17076 0.17747 0.17859 0.18606 0.19234 0.19581 0.20369 0.20917 0.21645 0.22888 0.23774 0.23830 0.25535 0.26267 0.26554 0.27467 0.27780 0.28096 0.28500 0.28911 0.29264 0.30295 0.30861 0.32575 0.33951 0.34348 0.34560 0.35415 0.36803 0.37516 0.37669 0.39993 0.40918 0.44926 0.46205 0.46628 0.48042 0.48827 0.49386 0.50165 0.51386 0.53182 0.53929 0.54535 0.56112 0.57070 0.58003 0.58138 0.60383 0.61361 0.62813 0.64407 0.68683 0.75231 0.91038 0.92537 0.93026 0.93690 0.94476 0.95435 0.96072 0.98297 0.99533 0.99895 1.01814 1.02997 1.03888 1.04822 1.06347 1.07083 1.07886 1.08308 1.10018 1.16369 1.21653 1.23429 1.23703 1.26066 1.26479 1.27732 1.28629 1.29923 1.31285 1.32520 1.33673 1.34932 1.35982 1.37091 1.38377 1.39609 1.41088 1.41260 1.42565 1.43830 1.44541 1.45540 1.47209 1.48841 1.49781 1.50957 1.51422 1.55020 1.56640 1.58428 1.60449 1.61655 1.63986 1.65196 1.70663 1.72318 1.73272 1.76400 1.79084 1.79721 1.87311 1.94110 1.96273 1.98554 2.00018 2.01015 2.01729 2.03124 2.03378 2.11319 2.18572 2.23359 2.24833 2.27929 2.29657 2.30499 2.31722 2.34253 2.37554 2.41791 2.46715 2.50018 2.53466 2.54744 2.58465 2.65617 2.68107 2.69061 2.71449 2.73574 2.79725 2.84048 3.07438 3.08916 3.09642 3.10191 3.10621 3.12794 3.15069 3.16964 3.19229 3.19781 3.22410 3.24634 3.28000 3.28410 3.29296 3.30062 3.33093 3.44589 3.62835 3.65526 3.66058 3.70570 3.73252 3.76300 3.77302 3.79633 3.80579 3.81821 3.82441 3.84224 3.86138 3.86161 3.87319 3.88492 3.89016 3.90038 3.91515 3.95244 3.97812 4.08021 4.24355 4.26760 4.38232 4.63261 4.65645 4.95433 4.96568 4.96987 4.98653 5.00662 5.03728 5.30734 5.36349 5.37077 5.37946 5.40489 5.51263 5.60128 5.61038 5.63305 5.64388 5.65803 5.78111 6.29503 6.34030 6.35386 6.39287 6.43617 6.44572 6.53173 6.60508 6.65838 14.53372 49.84641 49.85885 49.87656 49.89346 49.90983 49.93819 66.82477 66.82842 66.85194 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 0.820596 -0.391590 -0.337936 -0.350921 -0.813061 0.566360 0.501380 0.260737 0.296660 0.284538 -0.680646 0.283399 -0.703507 0.444423 0.408524 0.273000 -0.572567 0.265369 -0.561025 0.289932 -0.715584 0.431918 -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 0.820596 -0.391590 -0.337936 -0.350921 0.254679 0.011278 0.013916 -0.010538 -0.010355 0.000872 0.00000 -1.25244862e-01 9.68519638e-01 -4.29561498e-01 7.29579656e+01 -6.23635601e-01 6.62017342e+01 -7.52116907e-01 1.02115613e+00 5.93425741e+01 -1.5939 -0.0007 -0.0005 0.0012 0.6903 6.3317 26.8739 27.6351 40.6856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8716 27.6315 40.6828 52.7461 61.3754 74.3996 81.3830 106.4592 162.0911 172.7022 211.3901 220.7486 229.7569 237.3637 252.0095 273.1890 276.3748 303.8528 315.6764 331.1032 348.9575 376.4454 382.6457 405.8912 487.3611 495.1258 509.9053 520.2055 540.4163 545.3666 624.7061 650.3361 737.8177 886.3593 904.5656 934.5015 940.7552 993.5690 1046.2302 1105.1813 1198.5477 1341.7434 1638.9491 1645.6291 1652.2137 1672.1798 1684.8443 1731.8210 2735.3431 2960.0883 3264.5104 3381.4203 3387.1820 3691.5480 3705.9686 3853.0504 3873.2837 3876.9464 3879.0803 3889.8779 5.4173 4.9122 6.1629 5.3197 5.1897 5.1102 7.8410 7.1756 4.1139 6.9949 2.2751 1.7229 1.4105 3.0163 1.3818 4.9347 3.5499 1.2018 5.4933 1.4370 1.6145 1.5303 1.2545 5.6554 3.2580 3.1027 3.3256 1.5053 1.1636 1.4972 1.1293 1.1110 11.7322 1.0673 1.2150 4.2931 1.1627 1.0677 5.1632 3.0240 1.1827 1.2840 1.0829 1.0809 1.0746 1.0806 1.0710 1.0639 1.0983 1.0655 1.0667 1.0640 1.0639 1.0559 1.0561 1.0703 1.0661 1.0713 1.0673 1.0671 0.0023 0.0022 0.0060 0.0087 0.0115 0.0167 0.0306 0.0479 0.0637 0.1229 0.0599 0.0495 0.0439 0.1001 0.0517 0.2170 0.1598 0.0654 0.3225 0.0928 0.1158 0.1278 0.1082 0.5489 0.4559 0.4482 0.5095 0.2400 0.2002 0.2624 0.2597 0.2768 3.7629 0.4940 0.5858 2.2089 0.6063 0.6210 3.3298 2.1762 1.0010 1.3619 1.7139 1.7247 1.7284 1.7802 1.7913 1.8799 4.8417 5.5005 6.6979 7.1682 7.1916 8.4781 8.5459 9.3620 9.4231 9.4870 9.4625 9.5136 3.0101 0.6713 1.5000 5.4246 4.4115 3.3473 2.0681 1.6486 28.6155 2.0517 2.4928 84.6722 72.1530 3.2657 122.4900 34.8267 6.6211 102.2539 41.9644 160.2438 96.0105 65.5618 10.7058 95.5008 19.6315 6.0702 26.0706 2.7143 113.2955 45.3259 204.7316 214.5379 5.7168 193.0704 158.8571 245.4442 105.1276 86.8949 388.4717 277.0130 268.9126 98.2616 83.9798 57.3957 35.4959 118.8901 19.9978 48.9653 2838.9888 1290.8297 1123.7868 537.0502 1170.2389 336.9819 278.5513 84.8448 80.4822 115.2389 64.8024 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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:.9435,.318,.2548;.6795,-.5658,-.8226;1.3379,-.3861,1.3745;1.8701,1.2788,-.1583;-.3374,1.0543,.6015;-1.0615,.4988,1.0626;-.7131,1.6193,-.1474;1.229,1.3128,-3.3424;.6237,-2.3341,-.2403;-2.6215,-3.4111,.7521;-1.1306,2.4558,-1.4192;-1.3371,3.3906,-1.3252;-2.1517,-.2892,1.7704;-2.1645,-1.2605,1.562;-.3643,2.3905,-2.0392;-2.14,-.2189,2.73;.5311,-3.1034,.346;1.1325,-2.9006,1.0721;1.1833,2.0635,-2.7414;1.6801,1.791,-1.9513;-1.9991,-2.8893,1.2659;-1.0966,-3.0789,.9122; 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 CONF88 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 46 670.1193034749 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) -0.0207199519 0.000000 1.418234 0.000000 1.380304 2.300653 0.000000 1.397265 2.293752 2.324806 0.000000 1.517565 2.384697 2.340684 2.345361 0.000000 2.169182 2.778231 2.576329 3.270053 1.022481 0.000000 2.144649 2.677653 3.247276 2.605590 1.010653 1.685565 0.000000 3.743075 3.190671 5.014736 3.248219 4.251466 5.031213 3.751452 0.000000 2.716751 1.862519 2.629091 3.822690 3.621225 3.544425 4.174314 4.825844 0.000000 5.182940 4.633838 5.021415 6.557343 5.017930 4.221105 5.454940 7.342121 3.560417 0.000000 3.416764 3.572445 4.687762 3.461156 2.583997 3.161364 1.578443 3.251536 5.235475 6.431046 0.000000 4.139783 4.468993 5.357914 4.013363 3.189031 3.760297 2.216702 3.869214 6.147613 7.226918 0.961936 0.000000 3.499424 3.849121 3.513292 4.727911 2.542207 1.520005 3.064302 6.335284 3.990912 3.317225 4.330285 4.877191 0.000000 3.722931 3.775906 3.614758 5.068081 3.101440 2.135681 3.649911 6.495436 3.489330 2.343093 4.875182 5.536496 0.993444 0.000000 3.356787 3.362960 4.718153 3.125131 2.959728 3.699490 2.072518 2.323407 5.151121 6.822464 0.987863 1.567239 4.988886 5.435030 0.000000 3.990364 4.548736 3.736436 5.163913 3.066048 2.111489 3.700620 7.111268 4.575502 3.786097 5.038753 5.487932 0.962283 1.565188 5.719073 0.000000 3.447376 2.797702 3.015355 4.609873 4.255112 4.003275 4.908734 5.796025 0.971703 3.193544 6.064819 6.960949 4.140809 3.484512 6.055937 4.597752 0.000000 3.326168 3.040828 2.540934 4.418776 4.245389 4.046002 5.032249 6.103290 1.517337 3.802046 6.326120 7.171132 4.253608 3.714925 6.318012 4.544221 0.964392 0.000000 3.475813 3.293734 4.792234 2.785700 3.808733 4.685954 3.243839 0.962682 5.089885 7.526801 2.693743 3.181069 6.083894 6.385616 1.730636 6.796329 6.054254 6.260027 0.000000 2.752964 2.798089 3.989720 1.874392 3.336148 4.274304 3.001802 1.538614 4.589014 7.271441 2.936850 3.471884 5.732409 6.036185 2.132303 6.367657 5.527415 5.608188 0.972306 0.000000 4.468516 4.115225 4.172864 5.862728 4.330613 3.521322 4.896789 7.022372 3.075039 0.961060 6.044330 6.825588 2.652995 1.663796 6.439929 3.048767 2.700718 3.137575 7.121492 6.766899 0.000000 4.016617 3.532676 3.659461 5.379306 4.213805 3.581079 4.831466 6.541909 2.200587 1.568827 6.005786 6.849660 3.103593 2.206707 6.257937 3.545888 1.723577 2.241961 6.707514 6.294839 0.987654 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:.4567,-.6039,.6791;.235,-.9638,-.6747;-.5587,-1.0842,1.4813;1.7281,-1.0364,1.0651;.4498,.9099,.7847;-.4613,1.3614,.677;1.1676,1.3721,.2439;3.2111,-.9984,-1.8246;-1.4857,-1.6342,-.9166;-3.8911,.8609,-1.7321;2.3597,1.908,-.6412;2.9844,2.5355,-.2654;-1.8018,2.0657,.5455;-2.4658,1.5931,-.0225;2.8759,1.1062,-.8992;-2.2429,2.2496,1.3808;-2.4299,-1.8104,-.769;-2.4562,-2.1181,.1446;3.4771,-.5106,-1.0384;3.0079,-.9361,-.3007;-3.5475,.6465,-.8605;-3.2251,-.2864,-.8946; 1.1385198 0.5431379 0.4682762 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= 2.20D-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 -783.549975789117 -783.549975789 1 7.811816633139e+02 -3.199751720542e+03 9.649214979157e+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. PT68.300S Fri Sep 30 03:41:32 2022 -24.65483 -24.65463 -24.64857 -19.17855 -19.15339 -19.15099 -19.14902 -19.13874 -19.13841 -6.87509 -1.21229 -1.16964 -1.16571 -1.07906 -1.04777 -1.04226 -1.03301 -1.03088 -1.01851 -0.60716 -0.60077 -0.56943 -0.56596 -0.55825 -0.55251 -0.54880 -0.53636 -0.51280 -0.50467 -0.46005 -0.44483 -0.43915 -0.43217 -0.41528 -0.41019 -0.40425 -0.40400 -0.39193 -0.38340 -0.37963 -0.37101 -0.35563 -0.34802 -0.34221 -0.33891 -0.33132 -0.01571 0.00084 0.01654 0.03447 0.04221 0.05559 0.07857 0.08473 0.10501 0.10937 0.11696 0.12663 0.13080 0.13865 0.14543 0.15407 0.16008 0.16398 0.17076 0.17747 0.17859 0.18606 0.19234 0.19581 0.20369 0.20917 0.21645 0.22888 0.23774 0.23830 0.25535 0.26267 0.26554 0.27467 0.27780 0.28096 0.28500 0.28911 0.29264 0.30295 0.30861 0.32575 0.33951 0.34348 0.34560 0.35415 0.36803 0.37516 0.37669 0.39993 0.40918 0.44926 0.46205 0.46628 0.48042 0.48827 0.49386 0.50165 0.51386 0.53182 0.53929 0.54535 0.56112 0.57070 0.58003 0.58138 0.60383 0.61361 0.62813 0.64407 0.68683 0.75231 0.91038 0.92537 0.93026 0.93690 0.94476 0.95435 0.96072 0.98297 0.99533 0.99895 1.01814 1.02997 1.03888 1.04822 1.06347 1.07083 1.07886 1.08308 1.10018 1.16369 1.21653 1.23429 1.23703 1.26066 1.26479 1.27732 1.28629 1.29923 1.31285 1.32520 1.33673 1.34932 1.35982 1.37091 1.38377 1.39609 1.41088 1.41260 1.42565 1.43830 1.44541 1.45540 1.47209 1.48841 1.49781 1.50957 1.51422 1.55020 1.56640 1.58428 1.60449 1.61655 1.63986 1.65196 1.70663 1.72318 1.73272 1.76400 1.79084 1.79721 1.87311 1.94110 1.96273 1.98554 2.00018 2.01015 2.01729 2.03124 2.03378 2.11319 2.18572 2.23359 2.24833 2.27929 2.29657 2.30499 2.31722 2.34253 2.37554 2.41791 2.46715 2.50018 2.53466 2.54744 2.58465 2.65617 2.68107 2.69061 2.71449 2.73574 2.79725 2.84048 3.07438 3.08916 3.09642 3.10191 3.10621 3.12794 3.15069 3.16964 3.19229 3.19781 3.22410 3.24634 3.28000 3.28410 3.29296 3.30062 3.33093 3.44589 3.62835 3.65526 3.66058 3.70570 3.73252 3.76300 3.77302 3.79633 3.80579 3.81821 3.82441 3.84224 3.86138 3.86161 3.87319 3.88492 3.89016 3.90038 3.91515 3.95244 3.97812 4.08021 4.24355 4.26760 4.38232 4.63261 4.65645 4.95433 4.96568 4.96987 4.98653 5.00662 5.03728 5.30734 5.36349 5.37077 5.37946 5.40489 5.51263 5.60128 5.61038 5.63305 5.64388 5.65803 5.78111 6.29503 6.34030 6.35386 6.39287 6.43617 6.44572 6.53173 6.60508 6.65838 14.53372 49.84641 49.85885 49.87656 49.89346 49.90983 49.93819 66.82477 66.82842 66.85194 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 0.820595 -0.391590 -0.337936 -0.350921 -0.813060 0.566360 0.501380 0.260737 0.296660 0.284538 -0.680646 0.283399 -0.703508 0.444423 0.408524 0.273001 -0.572567 0.265369 -0.561025 0.289932 -0.715584 0.431918 0.00000 -0.3183 2.4617 -1.0918 2.7117 -55.5505 -57.7331 -58.3164 0.4599 -2.5055 4.6940 1.6495 -0.5331 -1.1164 0.4599 -2.5055 4.6940 -10.6743 3.6150 -14.3653 16.7455 29.6937 -10.5317 -13.0851 6.9984 13.2743 14.9384 -1858.2951 -668.4848 -314.2541 28.7872 53.6794 29.4567 11.1104 -5.5964 18.5297 -327.5490 -268.2485 -166.8340 -7.0728 -36.1568 -55.7820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499758 RMSD=1.759e-09 Dipole=-1.0440227,0.1763703,-0.1309576 Quadrupole=-3.2006884,0.9111154,2.289573,-1.2434937,-2.6876817,-0.1118122 PG=C01 [X(B1F3H12O6)] 0 0.9434711313 0.3180050294 0.2547615321 0 0.6795062088 -0.5657700587 -0.8225744904 0 1.3378677509 -0.3861241479 1.3745349532 0 1.8700803432 1.2788191288 -0.1582524248 0 -0.3374075118 1.0542733441 0.6015482479 0 -1.061519506 0.498824522 1.0626397693 0 -0.7131455403 1.6193020575 -0.1474403792 0 1.2289530513 1.3127996467 -3.3423894151 0 0.6237358966 -2.3340541203 -0.2403033445 0 -2.6214919338 -3.4111382426 0.7521473455 0 -1.1306278812 2.4557779382 -1.4192502948 0 -1.3370757138 3.3905777976 -1.3251760603 0 -2.1517054332 -0.2892066063 1.7703939269 0 -2.1645389007 -1.2604664011 1.5620165172 0 -0.3643068873 2.3905309254 -2.0392248574 0 -2.140005633 -0.2188543662 2.7300305864 0 0.5311345475 -3.1034064328 0.345981254 0 1.132512337 -2.9006259442 1.0721196586 0 1.1832895783 2.063471898 -2.7414212275 0 1.6800749476 1.7909615982 -1.9512813263 0 -1.9990549814 -2.8893075163 1.2658604265 0 -1.0966157618 -3.0789191499 0.9121509555 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:.9435,.318,.2548;.6795,-.5658,-.8226;1.3379,-.3861,1.3745;1.8701,1.2788,-.1583;-.3374,1.0543,.6015;-1.0615,.4988,1.0626;-.7131,1.6193,-.1474;1.229,1.3128,-3.3424;.6237,-2.3341,-.2403;-2.6215,-3.4111,.7521;-1.1306,2.4558,-1.4192;-1.3371,3.3906,-1.3252;-2.1517,-.2892,1.7704;-2.1645,-1.2605,1.562;-.3643,2.3905,-2.0392;-2.14,-.2189,2.73;.5311,-3.1034,.346;1.1325,-2.9006,1.0721;1.1833,2.0635,-2.7414;1.6801,1.791,-1.9513;-1.9991,-2.8893,1.2659;-1.0966,-3.0789,.9122; 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 CONF88 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 46 670.1193034749 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) -0.0207199519 0.000000 1.418234 0.000000 1.380304 2.300653 0.000000 1.397265 2.293752 2.324806 0.000000 1.517565 2.384697 2.340684 2.345361 0.000000 2.169182 2.778231 2.576329 3.270053 1.022481 0.000000 2.144649 2.677653 3.247276 2.605590 1.010653 1.685565 0.000000 3.743075 3.190671 5.014736 3.248219 4.251466 5.031213 3.751452 0.000000 2.716751 1.862519 2.629091 3.822690 3.621225 3.544425 4.174314 4.825844 0.000000 5.182940 4.633838 5.021415 6.557343 5.017930 4.221105 5.454940 7.342121 3.560417 0.000000 3.416764 3.572445 4.687762 3.461156 2.583997 3.161364 1.578443 3.251536 5.235475 6.431046 0.000000 4.139783 4.468993 5.357914 4.013363 3.189031 3.760297 2.216702 3.869214 6.147613 7.226918 0.961936 0.000000 3.499424 3.849121 3.513292 4.727911 2.542207 1.520005 3.064302 6.335284 3.990912 3.317225 4.330285 4.877191 0.000000 3.722931 3.775906 3.614758 5.068081 3.101440 2.135681 3.649911 6.495436 3.489330 2.343093 4.875182 5.536496 0.993444 0.000000 3.356787 3.362960 4.718153 3.125131 2.959728 3.699490 2.072518 2.323407 5.151121 6.822464 0.987863 1.567239 4.988886 5.435030 0.000000 3.990364 4.548736 3.736436 5.163913 3.066048 2.111489 3.700620 7.111268 4.575502 3.786097 5.038753 5.487932 0.962283 1.565188 5.719073 0.000000 3.447376 2.797702 3.015355 4.609873 4.255112 4.003275 4.908734 5.796025 0.971703 3.193544 6.064819 6.960949 4.140809 3.484512 6.055937 4.597752 0.000000 3.326168 3.040828 2.540934 4.418776 4.245389 4.046002 5.032249 6.103290 1.517337 3.802046 6.326120 7.171132 4.253608 3.714925 6.318012 4.544221 0.964392 0.000000 3.475813 3.293734 4.792234 2.785700 3.808733 4.685954 3.243839 0.962682 5.089885 7.526801 2.693743 3.181069 6.083894 6.385616 1.730636 6.796329 6.054254 6.260027 0.000000 2.752964 2.798089 3.989720 1.874392 3.336148 4.274304 3.001802 1.538614 4.589014 7.271441 2.936850 3.471884 5.732409 6.036185 2.132303 6.367657 5.527415 5.608188 0.972306 0.000000 4.468516 4.115225 4.172864 5.862728 4.330613 3.521322 4.896789 7.022372 3.075039 0.961060 6.044330 6.825588 2.652995 1.663796 6.439929 3.048767 2.700718 3.137575 7.121492 6.766899 0.000000 4.016617 3.532676 3.659461 5.379306 4.213805 3.581079 4.831466 6.541909 2.200587 1.568827 6.005786 6.849660 3.103593 2.206707 6.257937 3.545888 1.723577 2.241961 6.707514 6.294839 0.987654 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:.4567,-.6039,.6791;.235,-.9638,-.6747;-.5587,-1.0842,1.4813;1.7281,-1.0364,1.0651;.4498,.9099,.7847;-.4613,1.3614,.677;1.1676,1.3721,.2439;3.2111,-.9984,-1.8246;-1.4857,-1.6342,-.9166;-3.8911,.8609,-1.7321;2.3597,1.908,-.6412;2.9844,2.5355,-.2654;-1.8018,2.0657,.5455;-2.4658,1.5931,-.0225;2.8759,1.1062,-.8992;-2.2429,2.2496,1.3808;-2.4299,-1.8104,-.769;-2.4562,-2.1181,.1446;3.4771,-.5106,-1.0384;3.0079,-.9361,-.3007;-3.5475,.6465,-.8605;-3.2251,-.2864,-.8946; 1.1385198 0.5431379 0.4682762 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= 2.20D-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 -783.549975789117 -783.549975789 1 7.811816633139e+02 -3.199751720542e+03 9.649214979157e+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 7.7632 159.71 0.0363 0.000 46 47 0.62537 46 48 0.26728 46 49 0.12568 -783.264683128 2 Singlet-A 7.9248 156.45 0.0615 0.000 44 47 0.25122 44 48 -0.15466 45 47 0.55568 45 48 0.25714 3 Singlet-A 7.9443 156.07 0.0680 0.000 44 47 0.55556 44 48 -0.28121 45 47 -0.25092 45 48 -0.14588 4 Singlet-A 8.1019 153.03 0.0464 0.000 42 48 -0.21059 43 47 0.63426 43 49 -0.12029 5 Singlet-A 8.2544 150.20 0.0530 0.000 42 47 0.57464 42 49 -0.12186 43 48 -0.33665 43 51 0.10350 6 Singlet-A 8.4015 147.57 0.0096 0.000 46 47 -0.29963 46 48 0.61704 46 49 0.11146 7 Singlet-A 8.6033 144.11 0.0094 0.000 45 47 -0.34331 45 48 0.57506 46 50 -0.11049 8 Singlet-A 8.6853 142.75 0.0029 0.000 43 47 -0.11123 44 47 0.33692 44 48 0.58566 44 49 -0.10869 9 Singlet-A 8.7350 141.94 0.0018 0.000 45 48 -0.12427 46 48 -0.17914 46 49 0.62264 46 51 0.15092 10 Singlet-A 8.7655 141.45 0.0047 0.000 41 47 0.48544 42 47 0.28059 43 48 0.37933 11 Singlet-A 8.8724 139.74 0.0047 0.000 41 47 0.48483 42 47 -0.18413 42 48 0.14227 43 47 0.12328 43 48 -0.40331 12 Singlet-A 8.9056 139.22 0.0029 0.000 41 47 -0.10774 42 47 0.15523 42 48 0.28890 43 47 0.16027 43 48 0.14066 44 49 0.28482 44 51 -0.13030 45 48 -0.11757 45 49 0.32865 45 50 0.11522 45 51 0.10248 46 50 -0.18641 13 Singlet-A 8.9364 138.74 0.0007 0.000 42 48 -0.26692 43 47 -0.13004 44 49 -0.31151 44 51 0.11033 45 48 -0.15321 45 49 0.34871 45 50 0.11747 45 51 0.11749 46 50 -0.23617 46 52 0.10154 14 Singlet-A 9.0130 137.56 0.0037 0.000 42 48 -0.42394 43 47 -0.10514 43 48 -0.13350 43 49 -0.16351 44 48 0.13549 44 49 0.45021 44 51 -0.14270 15 Singlet-A 9.0937 136.34 0.0001 0.000 40 47 0.56547 45 49 0.22198 45 50 -0.11678 46 50 0.27289 16 Singlet-A 9.0957 136.31 0.0096 0.000 39 47 -0.10241 40 47 -0.38856 45 49 0.39203 45 50 -0.13902 46 50 0.32879 46 52 -0.11617 17 Singlet-A 9.1569 135.40 0.0027 0.000 39 47 -0.27914 42 48 -0.22904 42 51 -0.11676 43 49 0.52999 45 50 0.13695 18 Singlet-A 9.1699 135.21 0.0019 0.000 39 47 0.52207 39 48 0.16810 41 48 -0.10268 42 48 -0.12178 43 49 0.29505 45 50 -0.17965 19 Singlet-A 9.2345 134.26 0.0039 0.000 39 47 0.18945 45 50 0.48832 45 52 -0.18364 46 49 0.14155 46 50 0.35655 20 Singlet-A 9.2928 133.42 0.0088 0.000 42 47 0.10606 42 49 0.58630 43 48 -0.12341 43 51 -0.25901 PT4171.600S Fri Sep 30 03:50:14 2022 -24.65483 -24.65463 -24.64857 -19.17855 -19.15339 -19.15099 -19.14902 -19.13874 -19.13841 -6.87509 -1.21229 -1.16964 -1.16571 -1.07906 -1.04777 -1.04226 -1.03301 -1.03088 -1.01851 -0.60716 -0.60077 -0.56943 -0.56596 -0.55825 -0.55251 -0.54880 -0.53636 -0.51280 -0.50467 -0.46005 -0.44483 -0.43915 -0.43217 -0.41528 -0.41019 -0.40425 -0.40400 -0.39193 -0.38340 -0.37963 -0.37101 -0.35563 -0.34802 -0.34221 -0.33891 -0.33132 -0.01571 0.00084 0.01654 0.03447 0.04221 0.05559 0.07857 0.08473 0.10501 0.10937 0.11696 0.12663 0.13080 0.13865 0.14543 0.15407 0.16008 0.16398 0.17076 0.17747 0.17859 0.18606 0.19234 0.19581 0.20369 0.20917 0.21645 0.22888 0.23774 0.23830 0.25535 0.26267 0.26554 0.27467 0.27780 0.28096 0.28500 0.28911 0.29264 0.30295 0.30861 0.32575 0.33951 0.34348 0.34560 0.35415 0.36803 0.37516 0.37669 0.39993 0.40918 0.44926 0.46205 0.46628 0.48042 0.48827 0.49386 0.50165 0.51386 0.53182 0.53929 0.54535 0.56112 0.57070 0.58003 0.58138 0.60383 0.61361 0.62813 0.64407 0.68683 0.75231 0.91038 0.92537 0.93026 0.93690 0.94476 0.95435 0.96072 0.98297 0.99533 0.99895 1.01814 1.02997 1.03888 1.04822 1.06347 1.07083 1.07886 1.08308 1.10018 1.16369 1.21653 1.23429 1.23703 1.26066 1.26479 1.27732 1.28629 1.29923 1.31285 1.32520 1.33673 1.34932 1.35982 1.37091 1.38377 1.39609 1.41088 1.41260 1.42565 1.43830 1.44541 1.45540 1.47209 1.48841 1.49781 1.50957 1.51422 1.55020 1.56640 1.58428 1.60449 1.61655 1.63986 1.65196 1.70663 1.72318 1.73272 1.76400 1.79084 1.79721 1.87311 1.94110 1.96273 1.98554 2.00018 2.01015 2.01729 2.03124 2.03378 2.11319 2.18572 2.23359 2.24833 2.27929 2.29657 2.30499 2.31722 2.34253 2.37554 2.41791 2.46715 2.50018 2.53466 2.54744 2.58465 2.65617 2.68107 2.69061 2.71449 2.73574 2.79725 2.84048 3.07438 3.08916 3.09642 3.10191 3.10621 3.12794 3.15069 3.16964 3.19229 3.19781 3.22410 3.24634 3.28000 3.28410 3.29296 3.30062 3.33093 3.44589 3.62835 3.65526 3.66058 3.70570 3.73252 3.76300 3.77302 3.79633 3.80579 3.81821 3.82441 3.84224 3.86138 3.86161 3.87319 3.88492 3.89016 3.90038 3.91515 3.95244 3.97812 4.08021 4.24355 4.26760 4.38232 4.63261 4.65645 4.95433 4.96568 4.96987 4.98653 5.00662 5.03728 5.30734 5.36349 5.37077 5.37946 5.40489 5.51263 5.60128 5.61038 5.63305 5.64388 5.65803 5.78111 6.29503 6.34030 6.35386 6.39287 6.43617 6.44572 6.53173 6.60508 6.65838 14.53372 49.84641 49.85885 49.87656 49.89346 49.90983 49.93819 66.82477 66.82842 66.85194 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 0.820595 -0.391590 -0.337936 -0.350921 -0.813060 0.566360 0.501380 0.260737 0.296660 0.284538 -0.680646 0.283399 -0.703508 0.444423 0.408524 0.273001 -0.572567 0.265369 -0.561025 0.289932 -0.715584 0.431918 -0.00000 -0.3183 2.4617 -1.0918 2.7117 -55.5505 -57.7331 -58.3164 0.4599 -2.5055 4.6940 1.6495 -0.5331 -1.1164 0.4599 -2.5055 4.6940 -10.6743 3.6150 -14.3653 16.7455 29.6937 -10.5317 -13.0851 6.9984 13.2743 14.9384 -1858.2951 -668.4848 -314.2541 28.7872 53.6794 29.4567 11.1104 -5.5964 18.5297 -327.5490 -268.2485 -166.8340 -7.0728 -36.1568 -55.7820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499758 RMSD=1.759e-09 PG=C01 [X(B1F3H12O6)] 0 0.9434711313 0.3180050294 0.2547615321 0 0.6795062088 -0.5657700587 -0.8225744904 0 1.3378677509 -0.3861241479 1.3745349532 0 1.8700803432 1.2788191288 -0.1582524248 0 -0.3374075118 1.0542733441 0.6015482479 0 -1.061519506 0.498824522 1.0626397693 0 -0.7131455403 1.6193020575 -0.1474403792 0 1.2289530513 1.3127996467 -3.3423894151 0 0.6237358966 -2.3340541203 -0.2403033445 0 -2.6214919338 -3.4111382426 0.7521473455 0 -1.1306278812 2.4557779382 -1.4192502948 0 -1.3370757138 3.3905777976 -1.3251760603 0 -2.1517054332 -0.2892066063 1.7703939269 0 -2.1645389007 -1.2604664011 1.5620165172 0 -0.3643068873 2.3905309254 -2.0392248574 0 -2.140005633 -0.2188543662 2.7300305864 0 0.5311345475 -3.1034064328 0.345981254 0 1.132512337 -2.9006259442 1.0721196586 0 1.1832895783 2.063471898 -2.7414212275 0 1.6800749476 1.7909615982 -1.9512813263 0 -1.9990549814 -2.8893075163 1.2658604265 0 -1.0966157618 -3.0789191499 0.9121509555 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:.9435,.318,.2548;.6795,-.5658,-.8226;1.3379,-.3861,1.3745;1.8701,1.2788,-.1583;-.3374,1.0543,.6015;-1.0615,.4988,1.0626;-.7131,1.6193,-.1474;1.229,1.3128,-3.3424;.6237,-2.3341,-.2403;-2.6215,-3.4111,.7521;-1.1306,2.4558,-1.4192;-1.3371,3.3906,-1.3252;-2.1517,-.2892,1.7704;-2.1645,-1.2605,1.562;-.3643,2.3905,-2.0392;-2.14,-.2189,2.73;.5311,-3.1034,.346;1.1325,-2.9006,1.0721;1.1833,2.0635,-2.7414;1.6801,1.791,-1.9513;-1.9991,-2.8893,1.2659;-1.0966,-3.0789,.9122; 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 CONF88 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 46 670.1193034749 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) -0.0207199519 0.000000 1.418234 0.000000 1.380304 2.300653 0.000000 1.397265 2.293752 2.324806 0.000000 1.517565 2.384697 2.340684 2.345361 0.000000 2.169182 2.778231 2.576329 3.270053 1.022481 0.000000 2.144649 2.677653 3.247276 2.605590 1.010653 1.685565 0.000000 3.743075 3.190671 5.014736 3.248219 4.251466 5.031213 3.751452 0.000000 2.716751 1.862519 2.629091 3.822690 3.621225 3.544425 4.174314 4.825844 0.000000 5.182940 4.633838 5.021415 6.557343 5.017930 4.221105 5.454940 7.342121 3.560417 0.000000 3.416764 3.572445 4.687762 3.461156 2.583997 3.161364 1.578443 3.251536 5.235475 6.431046 0.000000 4.139783 4.468993 5.357914 4.013363 3.189031 3.760297 2.216702 3.869214 6.147613 7.226918 0.961936 0.000000 3.499424 3.849121 3.513292 4.727911 2.542207 1.520005 3.064302 6.335284 3.990912 3.317225 4.330285 4.877191 0.000000 3.722931 3.775906 3.614758 5.068081 3.101440 2.135681 3.649911 6.495436 3.489330 2.343093 4.875182 5.536496 0.993444 0.000000 3.356787 3.362960 4.718153 3.125131 2.959728 3.699490 2.072518 2.323407 5.151121 6.822464 0.987863 1.567239 4.988886 5.435030 0.000000 3.990364 4.548736 3.736436 5.163913 3.066048 2.111489 3.700620 7.111268 4.575502 3.786097 5.038753 5.487932 0.962283 1.565188 5.719073 0.000000 3.447376 2.797702 3.015355 4.609873 4.255112 4.003275 4.908734 5.796025 0.971703 3.193544 6.064819 6.960949 4.140809 3.484512 6.055937 4.597752 0.000000 3.326168 3.040828 2.540934 4.418776 4.245389 4.046002 5.032249 6.103290 1.517337 3.802046 6.326120 7.171132 4.253608 3.714925 6.318012 4.544221 0.964392 0.000000 3.475813 3.293734 4.792234 2.785700 3.808733 4.685954 3.243839 0.962682 5.089885 7.526801 2.693743 3.181069 6.083894 6.385616 1.730636 6.796329 6.054254 6.260027 0.000000 2.752964 2.798089 3.989720 1.874392 3.336148 4.274304 3.001802 1.538614 4.589014 7.271441 2.936850 3.471884 5.732409 6.036185 2.132303 6.367657 5.527415 5.608188 0.972306 0.000000 4.468516 4.115225 4.172864 5.862728 4.330613 3.521322 4.896789 7.022372 3.075039 0.961060 6.044330 6.825588 2.652995 1.663796 6.439929 3.048767 2.700718 3.137575 7.121492 6.766899 0.000000 4.016617 3.532676 3.659461 5.379306 4.213805 3.581079 4.831466 6.541909 2.200587 1.568827 6.005786 6.849660 3.103593 2.206707 6.257937 3.545888 1.723577 2.241961 6.707514 6.294839 0.987654 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:.4567,-.6039,.6791;.235,-.9638,-.6747;-.5587,-1.0842,1.4813;1.7281,-1.0364,1.0651;.4498,.9099,.7847;-.4613,1.3614,.677;1.1676,1.3721,.2439;3.2111,-.9984,-1.8246;-1.4857,-1.6342,-.9166;-3.8911,.8609,-1.7321;2.3597,1.908,-.6412;2.9844,2.5355,-.2654;-1.8018,2.0657,.5455;-2.4658,1.5931,-.0225;2.8759,1.1062,-.8992;-2.2429,2.2496,1.3808;-2.4299,-1.8104,-.769;-2.4562,-2.1181,.1446;3.4771,-.5106,-1.0384;3.0079,-.9361,-.3007;-3.5475,.6465,-.8605;-3.2251,-.2864,-.8946; 1.1385198 0.5431379 0.4682762 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= 4.50D-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= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554822424815 -783.592065061281 -0.037242636466 -783.592256749973 -0.000191688692 -783.592524218852 -0.000267468879 -783.592539924125 -0.000015705273 -783.592541013686 -0.000001089561 -783.592541077590 -0.000000063904 -783.592541089365 -0.000000011775 -783.592541089434 -0.000000000068 -783.592541089545 -0.000000000111 -783.592541090 10 7.810586503852e+02 -3.199957587306e+03 9.652078123085e+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. PT1917.800S Fri Sep 30 03:54:15 2022 -24.65179 -24.65055 -24.64493 -19.17535 -19.15246 -19.14995 -19.14778 -19.13752 -19.13670 -6.86303 -1.20662 -1.16485 -1.16061 -1.07557 -1.04546 -1.03986 -1.03037 -1.02823 -1.01591 -0.60349 -0.59600 -0.56693 -0.56371 -0.55555 -0.55004 -0.54526 -0.53203 -0.50834 -0.50034 -0.45850 -0.44351 -0.43715 -0.42988 -0.41326 -0.40874 -0.40261 -0.40216 -0.38994 -0.38223 -0.37729 -0.36943 -0.35514 -0.34750 -0.34176 -0.33821 -0.33046 -0.01547 0.00071 0.01604 0.03404 0.04096 0.05467 0.07798 0.08314 0.10330 0.10759 0.11408 0.12504 0.13037 0.13714 0.14378 0.15197 0.15735 0.16188 0.16755 0.17511 0.17610 0.18347 0.18926 0.19213 0.20047 0.20623 0.21139 0.22224 0.22979 0.23168 0.24698 0.25264 0.25900 0.26085 0.27109 0.27384 0.27617 0.28273 0.28760 0.29080 0.30232 0.31538 0.32451 0.32928 0.33616 0.34238 0.35228 0.36947 0.37203 0.38136 0.39157 0.41128 0.41875 0.41975 0.44198 0.45064 0.46080 0.46929 0.47249 0.48612 0.49589 0.51309 0.52349 0.52994 0.53740 0.54488 0.55092 0.56131 0.56766 0.57802 0.59090 0.61104 0.62006 0.62572 0.64510 0.65333 0.65847 0.66581 0.68408 0.68967 0.70995 0.71206 0.72010 0.75039 0.76117 0.77840 0.77972 0.79117 0.80945 0.81359 0.82812 0.84016 0.84178 0.85153 0.86535 0.88217 0.88551 0.91335 0.92042 0.93302 0.94004 0.94242 0.95198 0.96771 0.97562 0.98972 1.00634 1.00945 1.02306 1.02942 1.03980 1.04656 1.05245 1.05765 1.06976 1.08733 1.09304 1.10449 1.10733 1.11352 1.13915 1.14236 1.14799 1.15321 1.15772 1.16853 1.18706 1.19381 1.20647 1.21455 1.22102 1.23190 1.25095 1.25563 1.26908 1.27382 1.29818 1.30711 1.30991 1.32529 1.33344 1.33669 1.34744 1.36233 1.37206 1.38062 1.39014 1.40001 1.41640 1.42035 1.43173 1.44376 1.44675 1.46999 1.48215 1.49065 1.50719 1.51408 1.52943 1.53522 1.54283 1.56100 1.56594 1.57420 1.59096 1.60086 1.61132 1.62688 1.65464 1.66371 1.67188 1.68880 1.71004 1.72345 1.73940 1.74425 1.75856 1.78445 1.80737 1.82738 1.84060 1.88045 1.90353 1.94871 1.97487 2.00491 2.03408 2.08495 2.13564 2.17609 2.18365 2.20544 2.22923 2.23172 2.23888 2.27389 2.28353 2.34930 2.37828 2.50332 2.56235 2.59947 2.63720 2.66190 2.68008 2.71249 2.72601 2.75299 2.76248 2.77126 2.78374 2.80353 2.81407 2.81994 2.86810 2.89990 2.97493 3.04132 3.09110 3.11691 3.13160 3.16043 3.17812 3.18239 3.20545 3.22813 3.23999 3.26895 3.28727 3.31467 3.32323 3.34660 3.36613 3.36975 3.38128 3.39075 3.40077 3.41285 3.42070 3.45143 3.45985 3.46931 3.47820 3.49561 3.51709 3.53821 3.56425 3.61055 3.62833 3.65717 3.70008 3.75497 3.75619 3.79223 3.80337 3.82497 3.94988 3.98972 4.00325 4.00929 4.01644 4.04180 4.13033 4.16082 4.16534 4.17352 4.20124 4.22119 4.25120 4.27471 4.28557 4.29452 4.31493 4.33216 4.37832 4.60247 4.61033 4.61672 4.62693 4.63880 4.64874 4.66372 4.67500 4.70232 4.71706 4.72950 4.73608 4.74772 4.76845 4.79055 4.80484 4.82148 4.83615 4.83887 4.84943 4.90265 4.91847 4.92989 4.94429 4.97646 4.97698 5.00088 5.04360 5.06023 5.07076 5.07225 5.09028 5.10561 5.11099 5.13622 5.14227 5.15693 5.17365 5.17911 5.19177 5.22829 5.23088 5.24186 5.26808 5.27581 5.27911 5.28581 5.29686 5.35514 5.37473 5.38069 5.40528 5.41229 5.42751 5.43814 5.45636 5.46153 5.49239 5.50099 5.51964 5.55159 5.56367 5.56982 5.59059 5.59464 5.60123 5.61053 5.65938 5.67898 5.70756 5.72449 5.73480 5.75417 5.77176 5.77778 5.79576 5.82465 5.87589 5.93650 6.08961 6.42398 6.46186 6.49089 6.51472 6.53611 6.59941 6.64472 6.64908 6.65189 6.66880 6.70088 6.71957 6.74792 6.76047 6.76270 6.80423 6.87131 6.89934 6.91920 6.93718 6.94189 6.94791 6.95668 6.98470 7.00645 7.01069 7.03264 7.03678 7.06012 7.08112 7.09334 7.13617 7.19112 7.24332 7.33306 7.37000 7.43899 7.44200 7.47659 7.64361 8.02236 8.05398 14.35680 14.36029 14.36794 14.37966 14.38094 14.38420 14.39589 14.40302 14.40886 14.41782 14.42920 14.43265 14.44191 14.44762 14.44967 14.46454 14.47620 14.59916 14.64460 14.65049 14.65681 14.65880 14.66205 14.79266 14.93925 15.02853 15.03106 15.04764 15.06575 15.09051 16.02212 19.33036 19.34995 19.36141 19.36763 19.38539 19.38960 19.41502 19.43107 19.45354 19.47600 19.49680 19.53973 19.60252 19.60387 19.61800 49.98923 49.99179 50.00262 50.01720 50.02371 50.09379 66.99069 67.06169 67.08008 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 1.097712 -0.408147 -0.339640 -0.392605 -1.108883 0.655519 0.561581 0.230405 0.308956 0.236890 -0.693385 0.239743 -0.724790 0.487512 0.447533 0.234119 -0.585547 0.251343 -0.565652 0.312472 -0.708528 0.463393 -0.00000 -0.2999 2.5316 -1.1014 2.7770 -54.6990 -57.2522 -57.8948 0.5330 -2.4942 4.5277 1.9163 -0.6369 -1.2795 0.5330 -2.4942 4.5277 -9.6939 4.3911 -13.8672 15.6000 28.8509 -10.7532 -12.5188 6.6237 12.6160 14.1151 -1831.1844 -664.7927 -313.1213 27.8214 50.2533 30.3199 10.3178 -5.5274 18.1459 -327.2108 -267.9638 -165.3695 -6.3962 -34.2608 -54.1890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5925411 RMSD=1.960e-09 Dipole=-1.0670472,0.1933061,-0.1332715 Quadrupole=-3.2035719,0.998683,2.2048889,-1.1846588,-2.6369092,-0.2984561 PG=C01 [X(B1F3H12O6)] 0 0.9434711313 0.3180050294 0.2547615321 0 0.6795062088 -0.5657700587 -0.8225744904 0 1.3378677509 -0.3861241479 1.3745349532 0 1.8700803432 1.2788191288 -0.1582524248 0 -0.3374075118 1.0542733441 0.6015482479 0 -1.061519506 0.498824522 1.0626397693 0 -0.7131455403 1.6193020575 -0.1474403792 0 1.2289530513 1.3127996467 -3.3423894151 0 0.6237358966 -2.3340541203 -0.2403033445 0 -2.6214919338 -3.4111382426 0.7521473455 0 -1.1306278812 2.4557779382 -1.4192502948 0 -1.3370757138 3.3905777976 -1.3251760603 0 -2.1517054332 -0.2892066063 1.7703939269 0 -2.1645389007 -1.2604664011 1.5620165172 0 -0.3643068873 2.3905309254 -2.0392248574 0 -2.140005633 -0.2188543662 2.7300305864 0 0.5311345475 -3.1034064328 0.345981254 0 1.132512337 -2.9006259442 1.0721196586 0 1.1832895783 2.063471898 -2.7414212275 0 1.6800749476 1.7909615982 -1.9512813263 0 -1.9990549814 -2.8893075163 1.2658604265 0 -1.0966157618 -3.0789191499 0.9121509555