Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF72 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:.4225,.6093,.4456;-.8013,1.058,.9096;1.2774,1.6866,.2325;.9836,-.3186,1.3204;.2501,-.1046,-.877;-.0739,-1.0868,-.8492;-.201,.4373,-1.6138;2.0813,2.9018,-2.6953;-1.5717,-.3384,3.0101;-1.7757,-2.2387,1.9639;-.7301,1.4122,-2.6586;-.0443,2.1217,-2.6519;-.4706,-2.4961,-.7951;.302,-3.0332,-.6051;-1.5445,1.8256,-2.3615;-1.1186,-2.6668,-.0569;-1.0952,-1.1684,3.0982;-.2302,-.965,2.7187;1.2723,3.1425,-2.239;1.4047,2.8673,-1.3214;-2.0804,-2.8285,1.2351;-2.2264,-3.6917,1.6238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212282/Gau-18322.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212282/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF72/ #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 CONF72 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 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.3836 1.3916 1.3933 1.5129 1.0346 1.0198 1.4651 1.5238 0.9595 0.9611 1.7016 0.9858 0.9868 0.9605 1.7164 0.9599 0.9971 1.6187 0.9662 0.967 0.9579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 10 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 10 18 18 12 20 20 16 22 22 110.1015 111.1956 110.2069 111.3677 107.5456 106.2918 117.399 115.5475 112.664 102.364 110.9597 106.1222 164.223 109.1253 111.5958 106.2989 106.491 103.0657 103.2148 112.5344 105.33 99.4474 110.2853 106.6351 120.2954 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 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 5 5 17 13 6 7 10 16 6 7 10 16 13 11 21 21 13 11 21 21 9 20 5 1 9 20 5 1 -1 -1 -1 -1 -2 -2 -2 -2 180.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4623 173.6082 174.3046 182.5583 180.0144 177.4026 182.4402 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 20 6 6 14 14 9 9 18 18 7 15 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 12 13 13 13 13 17 17 17 17 11 11 12 12 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 21 21 21 21 21 21 21 21 12 12 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 10 22 10 22 16 22 16 22 19 19 8 20 -80.5273 56.2588 159.4418 -63.7721 40.0669 176.8531 58.1233 -53.2899 -161.1255 87.4613 -80.3389 36.4405 140.5143 -102.7063 111.0517 -35.9884 -159.5243 80.9705 -42.5654 93.4823 -135.4909 -13.8244 117.2025 -14.717 101.6781 97.6868 -13.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 666.2498152725 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= 2.31D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 66 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00088 0.00133 0.00255 0.00315 0.00455 0.00782 0.01116 0.01357 0.01758 0.02025 0.02498 0.02523 0.03024 0.03176 0.03848 0.04164 0.04605 0.04838 0.05404 0.05661 0.05961 0.06991 0.07382 0.07996 0.08044 0.09527 0.09752 0.10498 0.11496 0.11661 0.12466 0.13044 0.14029 0.14454 0.14616 0.16772 0.18286 0.23798 0.25051 0.25846 0.31708 0.39221 0.40759 0.42086 0.42582 0.46256 0.48250 0.50214 0.50841 0.51700 0.54266 0.55382 0.55589 0.55838 0.56683 0.57720 0.59707 1.69404 3.18201 -4.31795775e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.66716 2.64467 2.61270 2.87265 1.92946 1.91169 2.88458 2.98153 1.81721 1.83545 3.24949 1.86752 1.86391 1.81872 3.27415 1.81827 1.87692 3.14451 1.82342 1.83822 1.81589 1.91751 1.93596 1.89210 1.97074 1.86877 1.87548 2.01584 1.98986 1.94246 1.83984 2.03055 1.85789 2.84255 2.00663 2.00141 1.85796 1.85727 1.79435 1.88535 2.17263 1.85915 1.76659 1.93396 1.87245 2.18306 3.16018 3.01802 2.96976 3.05510 3.11578 3.12972 3.10111 3.20395 -1.29150 0.99075 2.92380 -1.07713 0.80198 3.08423 0.70287 -1.32864 3.03728 1.00578 -1.73133 0.44160 2.25043 -1.85982 2.08051 -0.23197 2.05090 1.96910 -2.03121 0.73691 -1.68145 -1.14927 2.71555 -0.25146 1.91533 2.16492 0.08442 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00005 -0.00001 -0.00008 0.00002 0.00000 -0.00006 -0.00000 -0.00000 0.00001 -0.00006 -0.00001 -0.00003 -0.00000 0.00007 0.00001 0.00003 -0.00009 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00011 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00018 -0.00001 0.00008 -0.00009 -0.00001 0.00008 0.00027 -0.00003 0.00001 -0.00026 -0.00008 -0.00001 -0.00011 0.00005 0.00010 0.00001 0.00005 0.00002 0.00011 -0.00002 -0.00037 0.00023 0.00035 0.00023 0.00035 0.00024 0.00036 -0.00033 -0.00037 -0.00021 -0.00025 -0.00071 -0.00078 -0.00085 -0.00092 -0.00024 0.00067 0.00035 0.00078 0.00046 0.00005 0.00027 -0.00012 0.00010 0.00159 0.00160 -0.00176 -0.00152 0.00000 -0.00004 0.00003 0.00007 0.00002 -0.00003 -0.00006 0.00019 0.00000 -0.00001 0.00004 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00002 0.00004 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00007 -0.00002 -0.00008 -0.00001 0.00010 -0.00003 -0.00010 0.00007 0.00004 -0.00010 -0.00002 -0.00005 -0.00001 -0.00002 0.00012 0.00000 -0.00001 0.00005 -0.00004 -0.00020 0.00003 -0.00008 0.00001 0.00005 0.00024 0.00015 -0.00003 0.00013 -0.00006 0.00014 -0.00005 -0.00008 -0.00000 -0.00024 -0.00016 -0.00002 -0.00000 0.00018 0.00019 -0.00006 -0.00017 0.00005 -0.00030 -0.00007 0.00023 0.00018 0.00035 0.00030 0.00005 -0.00007 -0.00012 -0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00012 0.00019 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00007 0.00001 0.00003 -0.00012 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00012 -0.00008 -0.00007 -0.00002 -0.00008 0.00001 0.00028 -0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00025 -0.00009 -0.00000 -0.00027 0.00004 -0.00000 -0.00012 0.00010 0.00007 -0.00019 0.00008 -0.00006 0.00012 0.00003 -0.00013 0.00038 0.00032 0.00036 0.00030 0.00038 0.00032 -0.00041 -0.00037 -0.00044 -0.00040 -0.00073 -0.00078 -0.00067 -0.00072 -0.00030 0.00050 0.00041 0.00048 0.00038 0.00028 0.00045 0.00022 0.00040 0.00163 0.00153 -0.00188 -0.00158 2.66714 2.64468 2.61272 2.87263 1.92951 1.91167 2.88446 2.98172 1.81721 1.83545 3.24947 1.86752 1.86389 1.81872 3.27422 1.81828 1.87695 3.14440 1.82343 1.83822 1.81589 1.91752 1.93596 1.89212 1.97072 1.86876 1.87548 2.01596 1.98979 1.94239 1.83982 2.03046 1.85790 2.84283 2.00659 2.00139 1.85793 1.85730 1.79433 1.88560 2.17254 1.85914 1.76631 1.93400 1.87244 2.18294 3.16028 3.01809 2.96957 3.05518 3.11572 3.12984 3.10114 3.20382 -1.29112 0.99107 2.92416 -1.07684 0.80236 3.08455 0.70246 -1.32901 3.03684 1.00538 -1.73207 0.44081 2.24976 -1.86054 2.08021 -0.23147 2.05131 1.96958 -2.03083 0.73719 -1.68100 -1.14904 2.71595 -0.24983 1.91686 2.16304 0.08283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.001104 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.022808e-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 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4114 1.3995 1.3826 1.5201 1.021 1.0116 1.5265 1.5778 0.9616 0.9713 1.7196 0.9883 0.9863 0.9624 1.7326 0.9622 0.9932 1.664 0.9649 0.9727 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 10 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 10 18 18 12 20 20 16 22 22 109.8653 110.9226 108.4095 112.915 107.0726 107.4569 115.4991 114.0108 111.2948 105.4152 116.3417 106.4493 162.8658 114.9713 114.6725 106.4531 106.4136 102.8086 108.0226 124.4825 106.5212 101.218 110.8078 107.2833 125.0799 -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 A26 A27 A28 A29 A30 A31 A32 5 5 17 13 5 5 17 6 7 10 16 6 7 10 13 11 21 21 13 11 21 9 20 5 1 9 20 5 -1 -1 -1 -1 -2 -2 -2 181.0651 -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 = 0.0 172.92 170.1547 175.0442 178.5211 179.3198 177.6808 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 20 6 6 14 14 9 9 18 18 7 15 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 12 13 13 13 13 17 17 17 17 11 11 12 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 21 21 21 21 21 21 21 21 12 12 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 10 22 10 22 16 22 16 22 19 19 8 -73.9975 56.7659 167.5214 -61.7153 45.9501 176.7134 40.2713 -76.1253 174.0236 57.627 -99.1981 25.3017 128.9403 -106.5599 119.2043 -13.2911 117.5081 112.821 -116.3799 42.2219 -96.3402 -65.8483 155.5896 -14.4076 109.7406 124.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0206189501 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:.4226,.6093,.4456;-.8013,1.058,.9096;1.2774,1.6866,.2325;.9835,-.3186,1.3204;.2501,-.1046,-.877;-.0739,-1.0868,-.8492;-.201,.4373,-1.6138;2.0813,2.9018,-2.6953;-1.5717,-.3384,3.0101;-1.7757,-2.2387,1.9639;-.7301,1.4122,-2.6586;-.0443,2.1217,-2.6519;-.4706,-2.4961,-.7951;.302,-3.0332,-.6051;-1.5445,1.8256,-2.3615;-1.1186,-2.6668,-.0569;-1.0952,-1.1684,3.0982;-.2302,-.965,2.7187;1.2723,3.1425,-2.239;1.4047,2.8673,-1.3214;-2.0803,-2.8285,1.2351;-2.2264,-3.6917,1.6238; 0.000000 1.383649 0.000000 1.391626 2.274786 0.000000 1.393254 2.291207 2.300143 0.000000 1.512851 2.376819 2.344078 2.326471 0.000000 2.190834 2.867544 3.269196 2.532885 1.034624 0.000000 2.158551 2.667037 2.674931 3.253307 1.019779 1.709826 0.000000 4.227569 4.970399 3.270387 5.263320 3.962076 4.895099 3.528853 0.000000 3.384073 2.637309 4.464608 3.063460 4.299249 4.206905 4.884731 7.509682 0.000000 3.904986 3.595729 5.265639 3.422614 4.090138 3.483778 4.737106 7.937884 2.178891 0.000000 3.407202 3.586455 3.530429 4.665263 2.536797 3.154236 1.523796 3.181890 5.992237 5.982437 0.000000 3.478488 3.793295 3.202575 4.774029 2.862422 3.680373 1.984852 2.264711 6.359518 6.581542 0.986786 0.000000 3.461295 3.955633 4.648229 3.366185 2.499062 1.465062 3.057370 6.265807 4.510874 3.062952 4.337544 4.995349 0.000000 3.792936 4.499937 4.891745 3.397169 2.941668 1.997358 3.648957 6.539104 4.882843 3.398140 5.004355 5.557244 0.959938 0.000000 3.637110 3.441215 3.835608 4.954346 3.024913 3.596075 2.071596 3.796922 5.791190 5.939786 0.960466 1.556475 4.720565 5.486586 0.000000 3.655248 3.861228 4.977626 3.439475 3.018479 2.053266 3.591873 6.943426 3.877266 2.167564 4.853686 5.551464 0.997089 1.566178 5.067013 0.000000 3.535573 3.135770 4.689582 2.864251 4.329446 4.078237 5.057710 7.760279 0.961094 1.701589 6.319280 6.707690 4.160649 4.375367 6.242943 3.492886 0.000000 2.841100 2.773383 3.935094 1.961203 3.728345 3.573456 4.553883 7.043263 1.509038 2.140264 5.900554 6.197294 3.840460 3.950712 5.943394 3.374806 0.966240 0.000000 3.787579 4.307956 2.868468 4.973119 3.666486 4.650820 3.143160 0.959537 6.910673 7.477393 2.679437 1.716358 6.075809 6.461433 3.111850 6.650265 7.257690 6.611191 0.000000 3.030764 3.621856 1.955805 4.160166 3.219142 4.247846 2.927274 1.531841 6.156116 6.854198 2.909107 2.103796 5.706120 6.045278 3.296248 6.212348 6.486120 5.803676 0.967049 0.000000 4.325103 4.104486 5.715377 3.961579 4.160765 3.376982 4.723714 8.099666 3.100007 0.985753 5.913345 6.615079 2.612235 3.017216 5.906230 1.618709 2.682819 3.016068 7.678672 7.150113 0.000000 5.186915 5.010077 6.567966 4.666184 5.025425 4.187481 5.624322 8.982558 3.687187 1.558828 6.828476 7.539216 3.219280 3.434250 6.840244 2.258809 3.133765 3.552230 8.594661 8.054849 0.957911 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:.3615,-.7815,-.2191;.0159,-.9979,1.103;1.567,-1.414,-.5081;-.6509,-1.201,-1.0796;.5498,.6977,-.4747;-.3008,1.2665,-.6275;1.2322,1.1638,.1229;4.446,.095,-.8678;-2.502,-1.7583,1.2969;-3.3638,.0993,.5524;2.3893,1.6873,.9649;3.138,1.1136,.6751;-1.5069,2.0499,-.9066;-1.7592,1.9228,-1.824;2.2511,1.4955,1.8958;-2.2802,1.7409,-.3583;-3.0096,-1.5643,.5042;-2.3501,-1.6294,-.199;4.0886,-.141,-.0092;3.3921,-.7868,-.1909;-3.4749,1.0779,.5096;-4.3896,1.24,.2757; 1.2902958 0.5081614 0.4270288 -24.64939 -24.64645 -24.64075 -19.16633 -19.15644 -19.15532 -19.15237 -19.14502 -19.14289 -6.86466 -1.20785 -1.16485 -1.15876 -1.07273 -1.05493 -1.04783 -1.04054 -1.03443 -1.02414 -0.60005 -0.59603 -0.57173 -0.57017 -0.56519 -0.55774 -0.55177 -0.53313 -0.50845 -0.50299 -0.45857 -0.44445 -0.43556 -0.42665 -0.41783 -0.41364 -0.40532 -0.40078 -0.39187 -0.38635 -0.37183 -0.36665 -0.35433 -0.35077 -0.34530 -0.34090 -0.33774 -0.01748 -0.00356 0.01931 0.02621 0.04058 0.06689 0.07034 0.08409 0.10770 0.11180 0.12033 0.12603 0.12967 0.13206 0.14070 0.14721 0.15267 0.16099 0.16708 0.17501 0.17812 0.18624 0.18874 0.19537 0.20050 0.21346 0.21976 0.23529 0.23781 0.24717 0.25365 0.25687 0.26431 0.26631 0.27734 0.28392 0.28480 0.29509 0.30232 0.30835 0.31824 0.32489 0.33385 0.33882 0.35786 0.36331 0.36886 0.38581 0.39877 0.40075 0.41272 0.44407 0.46484 0.47837 0.47980 0.48800 0.50298 0.51185 0.51603 0.52063 0.54148 0.55626 0.55926 0.56397 0.57680 0.59144 0.60933 0.62254 0.63221 0.65829 0.68896 0.76035 0.89462 0.92425 0.93240 0.94075 0.95212 0.95563 0.97129 0.98021 0.98536 1.00193 1.01169 1.02866 1.04103 1.05036 1.05552 1.06584 1.09040 1.09937 1.10366 1.17520 1.21747 1.23398 1.23857 1.25091 1.25975 1.26200 1.28304 1.29337 1.31734 1.33260 1.34711 1.35213 1.36475 1.37427 1.38451 1.39648 1.39942 1.41000 1.42483 1.42935 1.45094 1.46914 1.47481 1.48229 1.49190 1.51443 1.52395 1.55830 1.57411 1.60577 1.60870 1.62137 1.63907 1.67504 1.69649 1.72562 1.73314 1.75677 1.77032 1.83744 1.90355 1.94419 1.97611 1.98841 1.99542 2.01033 2.01699 2.02744 2.05165 2.10101 2.17412 2.18980 2.26697 2.28041 2.28578 2.31296 2.32303 2.35643 2.37575 2.40331 2.47352 2.56009 2.57185 2.61731 2.63884 2.65711 2.67925 2.71672 2.72658 2.75174 2.81250 2.87315 3.07584 3.08382 3.08722 3.09062 3.10875 3.14214 3.15841 3.16256 3.16682 3.22420 3.23361 3.24459 3.28220 3.29116 3.29331 3.31330 3.33285 3.45866 3.59348 3.65257 3.65742 3.69468 3.72422 3.77870 3.79854 3.80332 3.80982 3.81705 3.83391 3.84268 3.85813 3.87396 3.87950 3.89109 3.89520 3.90674 3.92695 3.97424 3.98232 4.09925 4.26285 4.28622 4.39766 4.64829 4.66791 4.94390 4.95877 4.98090 4.98986 5.00048 5.05316 5.30445 5.35720 5.36107 5.38956 5.40604 5.55084 5.59715 5.60510 5.63543 5.65988 5.67554 5.83191 6.30016 6.32752 6.37506 6.39707 6.43930 6.46217 6.47750 6.58512 6.67838 14.56445 49.85060 49.86127 49.88391 49.89440 49.91213 49.94986 66.82894 66.84051 66.85148 1-A. -0.6656 2.0686 -0.9591 2.3753 -47.5093 -68.7553 -54.6253 -2.3688 0.0210 -3.6704 9.4540 -11.7920 2.3380 -2.3688 0.0210 -3.6704 -26.7667 -20.9887 1.7090 -4.8509 30.4161 -35.7100 6.5986 9.1112 -0.1330 12.7773 -1734.2243 -729.2768 -207.2609 -116.2107 -107.0056 -25.2922 -12.1793 28.3196 -12.0161 -479.0776 -321.2360 -133.1910 -20.7168 5.6517 14.1478 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:.6857,.4443,.3656;-.5722,.8951,.8201;1.5113,1.5395,.0872;1.2491,-.4389,1.2679;.4835,-.3057,-.9411;.0671,-1.234,-.8552;.0249,.2375,-1.6607;1.6024,3.7659,-2.3131;-1.1364,-.0854,2.3335;-1.7531,-2.1835,2.0848;-.5792,1.2344,-2.7241;-.1106,2.0899,-2.5773;-.5774,-2.615,-.7693;.0389,-3.3534,-.7984;-1.5199,1.4224,-2.6471;-1.1489,-2.7569,.0305;-1.1525,-.8293,2.9578;-.2161,-.9799,3.1353;.8478,3.3546,-1.8817;1.1904,2.9156,-1.0841;-1.9798,-2.9176,1.4632;-2.9249,-3.0742,1.539; 0.000000 1.411399 0.000000 1.399498 2.300666 0.000000 1.382580 2.301579 2.318815 0.000000 1.520139 2.378658 2.349165 2.341651 0.000000 2.165566 2.783568 3.265912 2.556679 1.021029 0.000000 2.141425 2.635031 2.638199 3.245491 1.011623 1.678126 0.000000 4.364468 4.773527 3.275096 5.534268 4.439828 5.429676 3.919634 0.000000 2.733737 1.889544 3.833619 2.636522 3.659961 3.596535 4.172150 6.627558 0.000000 3.976045 3.531636 5.339266 3.567120 4.205292 3.585819 4.801234 8.123818 2.200939 0.000000 3.430801 3.560343 3.516578 4.698748 2.584635 3.162847 1.577758 3.366962 5.256562 6.015475 0.000000 3.464474 3.630760 3.167454 4.798806 2.961207 3.747691 2.071109 2.411061 5.468088 6.534132 0.986336 0.000000 3.499036 3.853266 4.728303 3.496005 2.547174 1.526453 3.048680 6.917433 4.042141 3.116819 4.317342 5.061877 0.000000 4.024424 4.587257 5.185870 3.772074 3.083282 2.120366 3.693051 7.444675 4.676480 3.590597 5.013832 5.728511 0.962186 0.000000 3.859810 3.632862 4.083941 5.143845 3.148098 3.575751 2.182461 3.918260 5.217962 5.953838 0.962423 1.561000 4.551378 5.353091 0.000000 3.704832 3.780660 5.053619 3.557331 3.101135 2.140628 3.633813 7.457123 3.527105 2.216728 4.882934 5.600865 0.993221 1.566409 4.977312 0.000000 3.423554 2.807229 4.576857 2.962466 4.260530 4.023703 4.884229 7.515835 0.971277 1.719558 6.072209 6.343867 4.172715 4.679717 6.051498 3.504983 0.000000 3.242349 3.000491 4.315359 2.434514 4.190565 4.008569 4.954033 7.450797 1.513268 2.216898 6.274347 6.486009 4.248597 4.601361 6.395899 3.696969 0.964913 0.000000 3.680590 3.919805 2.758886 4.946900 3.796777 4.766417 3.231474 0.961626 5.791284 7.291711 2.690902 1.732606 6.237431 6.842937 3.150483 6.707760 6.702797 6.714944 0.000000 2.909287 3.288620 1.835388 4.097348 3.301077 4.305065 2.977122 1.550151 5.108887 6.686396 2.940600 2.145674 5.814859 6.380325 3.466798 6.236368 5.987592 5.912460 0.972746 0.000000 4.428582 4.114889 5.826439 4.075313 4.320954 3.521271 4.871640 8.471248 3.080566 0.988250 6.060927 6.700345 2.653798 3.062641 5.995167 1.664006 2.698042 3.108265 7.650163 7.110989 0.000000 5.176206 4.669893 6.563061 4.943733 5.043043 4.250906 5.468714 9.062103 3.572469 1.569807 6.499268 7.178556 3.324117 3.784814 6.302123 2.351646 3.192818 3.777807 8.201469 7.726225 0.960929 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:.4034,-.7118,-.4512;.0883,-.9073,.9106;1.6668,-1.2462,-.7285;-.5887,-1.2247,-1.2661;.4833,.783,-.7157;-.4123,1.2724,-.7467;1.1479,1.27,-.1287;4.7301,-.3182,-.0347;-1.6836,-1.5315,1.1126;-3.3575,-.1591,.7144;2.303,1.8763,.7587;3.0312,1.2117,.7311;-1.7297,2.043,-.7741;-2.0793,2.2186,-1.6532;2.0979,2.0175,1.6884;-2.4665,1.6231,-.257;-2.6044,-1.6987,.8525;-2.5126,-2.0669,-.0347;3.9303,-.2504,.4949;3.2648,-.8143,.0643;-3.6517,.7678,.5383;-4.1218,1.0713,1.3195; 1.2352511 0.5161925 0.4370147 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= 2.42D-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 -2.61882755e-01 8.13847079e-01 -3.77325337e-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 0.002048715 -0.000873852 -0.002285217 -0.008383205 0.000245204 0.002478463 0.005154292 0.006426733 -0.004379597 0.001175338 -0.005888942 0.005124137 -0.001251128 -0.001068829 -0.003378962 0.001222505 0.003590719 0.000717515 0.001553937 -0.001655098 0.002999160 0.003402997 0.000615534 -0.001601067 -0.001806764 0.003877465 0.000288056 0.000348255 0.000568345 0.002759549 0.000012174 -0.000563735 -0.001182839 -0.000235950 0.001437593 -0.000646349 -0.001445795 -0.000141995 -0.001404475 0.002024178 -0.002342429 0.000137076 -0.003095026 0.001367945 -0.000438785 0.000371444 -0.000799150 -0.000296557 -0.001684554 -0.002593237 0.000007549 0.004823316 0.001781844 -0.001930363 -0.002671649 0.000226270 -0.001881726 0.000983067 -0.001610039 0.005671272 -0.000845822 0.000593408 -0.002276000 -0.001700324 -0.003193753 0.001519158 0.008383205 0.002635570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549662991718 -783.549663546195 -0.000000554478 -783.549663544607 0.000000001588 -783.549663554390 -0.000000009783 -783.549663554575 -0.000000000186 -783.549663554560 0.000000000015 -783.549663555 6 7.811805949323e+02 -3.191221084375e+03 9.606912962205e+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) PT42607S Fri Sep 30 03:18:12 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.950403 -0.369772 -0.418223 -0.393635 -0.953241 0.599285 0.542801 0.267169 0.263572 0.422766 -0.673699 0.406506 -0.701715 0.266179 0.277234 0.460593 -0.546017 0.289748 -0.565484 0.304695 -0.709673 0.280508 -0.00000 -24.65430 -24.65155 -24.64757 -19.17763 -19.15325 -19.15061 -19.15020 -19.13819 -19.13690 -6.87387 -1.21060 -1.16852 -1.16405 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01758 -0.60532 -0.59973 -0.57223 -0.56608 -0.55958 -0.55191 -0.54587 -0.53428 -0.51231 -0.50319 -0.45921 -0.44233 -0.43805 -0.43013 -0.41739 -0.40863 -0.40572 -0.40253 -0.38986 -0.38226 -0.37764 -0.37195 -0.35238 -0.34803 -0.34404 -0.33825 -0.32996 -0.01525 0.00042 0.02324 0.02767 0.04063 0.06329 0.07131 0.08599 0.10977 0.11463 0.11998 0.12442 0.12910 0.13555 0.14225 0.14704 0.15953 0.16625 0.16743 0.17773 0.17947 0.18667 0.19197 0.19941 0.20292 0.21563 0.22165 0.22476 0.23957 0.24396 0.24893 0.26133 0.26511 0.27348 0.27593 0.28109 0.28550 0.28961 0.29588 0.30596 0.30740 0.32010 0.33404 0.34050 0.34991 0.35755 0.36767 0.37383 0.37870 0.39842 0.41772 0.44504 0.46336 0.47092 0.48219 0.48954 0.49533 0.50715 0.51346 0.52212 0.53736 0.55051 0.55607 0.56553 0.57508 0.58486 0.60281 0.61928 0.63093 0.65353 0.67397 0.75543 0.91256 0.92152 0.93341 0.93940 0.95325 0.95734 0.97333 0.99127 0.99325 1.00367 1.01611 1.02453 1.03722 1.05108 1.05734 1.06639 1.08131 1.08231 1.09612 1.15258 1.22725 1.23610 1.25213 1.26191 1.27480 1.28494 1.29538 1.30573 1.31753 1.32806 1.33920 1.35207 1.36444 1.36718 1.38171 1.39469 1.40663 1.41204 1.42287 1.42755 1.43942 1.45527 1.46569 1.47053 1.49008 1.50750 1.51878 1.52938 1.56492 1.57750 1.59100 1.60831 1.62889 1.65697 1.70524 1.72167 1.73924 1.75224 1.79342 1.80144 1.87004 1.95450 1.96193 1.99728 2.00658 2.01059 2.01694 2.03334 2.04429 2.10160 2.19645 2.24221 2.25091 2.27422 2.28926 2.30520 2.31205 2.34418 2.38358 2.40017 2.46109 2.47833 2.52196 2.56282 2.59946 2.65296 2.67844 2.68636 2.71286 2.74139 2.79235 2.84145 3.07471 3.09348 3.09840 3.10170 3.10818 3.13828 3.15059 3.16577 3.18027 3.21615 3.22142 3.24622 3.28117 3.28383 3.29358 3.29704 3.33478 3.43791 3.62915 3.65671 3.66792 3.69818 3.73177 3.76165 3.77570 3.79372 3.79921 3.82195 3.82996 3.84082 3.86350 3.86867 3.87630 3.88218 3.89149 3.90057 3.91067 3.95853 3.97694 4.08109 4.24515 4.26594 4.38158 4.63981 4.65758 4.94867 4.95464 4.96824 4.97560 5.00921 5.04713 5.30906 5.35532 5.36535 5.38120 5.40968 5.51354 5.59907 5.61196 5.63933 5.64624 5.65973 5.77424 6.29054 6.33228 6.36251 6.38576 6.43863 6.44307 6.52635 6.59243 6.67402 14.53664 49.84681 49.85652 49.88068 49.89534 49.90970 49.93764 66.82362 66.83553 66.84959 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 0.862179 -0.376172 -0.374650 -0.355775 -0.847484 0.560149 0.527176 0.280637 0.295460 0.432717 -0.657034 0.397839 -0.703537 0.275040 0.269874 0.444449 -0.562654 0.264134 -0.604560 0.307743 -0.720746 0.285215 -0.00000 1.33337769e-01 1.01184044e+00 1.95584434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3389 2.5718 0.4971 2.6413 -46.8660 -63.5261 -57.4265 -4.5513 -1.1909 2.7377 9.0735 -7.5866 -1.4869 -4.5513 -1.1909 2.7377 54.1132 -11.6014 5.0299 -9.0206 10.2015 -6.6205 -12.5872 24.0346 -3.4977 1.8287 -1549.6289 -709.7499 -253.1548 -108.9126 -150.9058 -29.3721 12.3975 13.1176 7.6950 -439.5749 -329.5608 -131.7428 62.3373 39.5272 -20.3264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5496636 5.569E-9 1.055E-5 1.6220063,3.5160486,-5.1380549,3.6734487,-1.256383,-4.4586948 C01 [X(B1F3H12O6)] -0.4454824 -0.28128 -0.895701 -0.000000287 0.000027278 0.000007443 -0.000002750 -0.000004351 -0.000000741 -0.000002581 -0.000005681 -0.000002973 0.000004545 -0.000007465 0.000009891 0.000002560 0.000005619 -0.000017126 -0.000009989 -0.000010337 0.000000568 0.000007896 -0.000023241 0.000027538 0.000002648 0.000000402 -0.000001789 0.000008939 -0.000002260 -0.000000311 -0.000014098 -0.000003525 0.000007549 -0.000001476 0.000012309 -0.000040467 -0.000001125 -0.000000248 0.000024743 0.000000386 -0.000009919 -0.000002313 0.000004707 0.000002508 -0.000004951 -0.000003727 -0.000003115 0.000005421 -0.000010105 0.000008831 0.000002456 -0.000006369 -0.000007052 0.000000122 0.000006118 0.000011345 -0.000002442 0.000000543 0.000008726 -0.000011084 0.000001455 -0.000005723 0.000008696 0.000020607 0.000005359 -0.000012045 -0.000007896 0.000000541 0.000001815 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:.6857,.4443,.3656;-.5722,.8951,.8201;1.5113,1.5395,.0872;1.2491,-.4389,1.2679;.4835,-.3057,-.9411;.0671,-1.234,-.8552;.0249,.2375,-1.6608;1.6024,3.7659,-2.3131;-1.1364,-.0854,2.3335;-1.7531,-2.1835,2.0848;-.5792,1.2344,-2.7241;-.1106,2.0898,-2.5773;-.5774,-2.615,-.7693;.0389,-3.3534,-.7984;-1.5199,1.4224,-2.6471;-1.1489,-2.7569,.0305;-1.1525,-.8293,2.9578;-.2161,-.9799,3.1353;.8478,3.3546,-1.8817;1.1904,2.9156,-1.0841;-1.9798,-2.9176,1.4632;-2.9249,-3.0742,1.539; Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization 6Agua-BF3 CONF72 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:.6857,.4443,.3656;-.5722,.8951,.8201;1.5113,1.5395,.0872;1.2491,-.4389,1.2679;.4835,-.3057,-.9411;.0671,-1.234,-.8552;.0249,.2375,-1.6607;1.6024,3.7659,-2.3131;-1.1364,-.0854,2.3335;-1.7531,-2.1835,2.0848;-.5792,1.2344,-2.7241;-.1106,2.0899,-2.5773;-.5774,-2.615,-.7693;.0389,-3.3534,-.7984;-1.5199,1.4224,-2.6471;-1.1489,-2.7569,.0305;-1.1525,-.8293,2.9578;-.2161,-.9799,3.1353;.8478,3.3546,-1.8817;1.1904,2.9156,-1.0841;-1.9798,-2.9176,1.4632;-2.9249,-3.0742,1.539; Optimization 6Agua-BF3 CONF72 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/CONF72/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 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.4114 1.3995 1.3826 1.5201 1.021 1.0116 1.5265 1.5778 0.9616 0.9713 1.7196 0.9883 0.9863 0.9624 1.7326 0.9622 0.9932 1.664 0.9649 0.9727 0.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 10 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 10 18 18 12 20 20 16 22 22 109.8653 110.9226 108.4095 112.915 107.0726 107.4569 115.4991 114.0108 111.2948 105.4152 116.3417 106.4493 162.8658 114.9713 114.6725 106.4531 106.4136 102.8086 108.0226 124.4825 106.5212 101.218 110.8078 107.2833 125.0799 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 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 5 5 17 13 6 7 10 16 6 7 10 16 13 11 21 21 13 11 21 21 9 20 5 1 9 20 5 1 -1 -1 -1 -1 -2 -2 -2 -2 181.0651 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 172.92 170.1547 175.0442 178.5211 179.3198 177.6808 183.5728 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 20 6 6 14 14 9 9 18 18 7 15 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 12 13 13 13 13 17 17 17 17 11 11 12 12 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 21 21 21 21 21 21 21 21 12 12 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 10 22 10 22 16 22 16 22 19 19 8 20 -73.9975 56.7659 167.5214 -61.7153 45.9501 176.7134 40.2713 -76.1253 174.0236 57.627 -99.1981 25.3017 128.9403 -106.5599 119.2043 -13.2911 117.5081 112.821 -116.3799 42.2219 -96.3402 -65.8483 155.5896 -14.4076 109.7406 124.0409 4.8366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00032 0.00053 0.00069 0.00110 0.00197 0.00319 0.00443 0.00505 0.00631 0.00951 0.01046 0.01466 0.01528 0.01687 0.01949 0.01969 0.02059 0.02295 0.02475 0.02666 0.02742 0.02902 0.03116 0.03405 0.03649 0.04487 0.04529 0.04876 0.05676 0.06763 0.07125 0.07505 0.08144 0.08403 0.09824 0.10298 0.11317 0.13055 0.14092 0.17688 0.20373 0.24620 0.28563 0.30617 0.34599 0.37068 0.38330 0.40497 0.43658 0.45443 0.45904 0.49093 0.49939 0.53089 0.53891 0.53986 0.54209 0.54410 1.09251 2.20148 Angle between quadratic step and forces= 80.16 degrees. 1 2 3 0.00140732 0.00000390 0.00000000 0.00000171 0.00000007 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.66716 2.64467 2.61270 2.87265 1.92946 1.91169 2.88458 2.98153 1.81721 1.83545 3.24949 1.86752 1.86391 1.81872 3.27415 1.81827 1.87692 3.14451 1.82342 1.83822 1.81589 1.91751 1.93596 1.89210 1.97074 1.86877 1.87548 2.01584 1.98986 1.94246 1.83984 2.03055 1.85789 2.84255 2.00663 2.00141 1.85796 1.85727 1.79435 1.88535 2.17263 1.85915 1.76659 1.93396 1.87245 2.18306 3.16018 3.01802 2.96976 3.05510 3.11578 3.12972 3.10111 3.20395 -1.29150 0.99075 2.92380 -1.07713 0.80198 3.08423 0.70287 -1.32864 3.03728 1.00578 -1.73133 0.44160 2.25043 -1.85982 2.08051 -0.23197 2.05090 1.96910 -2.03121 0.73691 -1.68145 -1.14927 2.71555 -0.25146 1.91533 2.16492 0.08442 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00006 0.00015 0.00010 -0.00019 -0.00025 0.00114 0.00001 -0.00002 0.00009 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00033 0.00002 0.00001 0.00002 0.00009 0.00000 -0.00001 -0.00000 -0.00005 -0.00004 0.00008 -0.00011 -0.00028 -0.00017 -0.00033 0.00000 0.00103 -0.00009 -0.00025 0.00008 -0.00039 -0.00019 0.00029 -0.00083 -0.00005 -0.00031 0.00049 -0.00000 0.00000 0.00022 0.00008 -0.00055 0.00016 -0.00016 0.00009 0.00020 0.00025 0.00130 0.00086 0.00123 0.00078 0.00128 0.00083 -0.00231 -0.00205 -0.00270 -0.00244 -0.00153 -0.00164 -0.00116 -0.00127 -0.00086 0.00049 0.00124 0.00023 0.00097 0.00075 0.00044 0.00109 0.00078 0.00382 0.00334 -0.00365 -0.00279 -0.00006 -0.00007 0.00006 0.00015 0.00010 -0.00019 -0.00025 0.00114 0.00001 -0.00002 0.00009 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00033 0.00002 0.00001 0.00002 0.00009 0.00000 -0.00001 -0.00000 -0.00005 -0.00004 0.00008 -0.00011 -0.00028 -0.00017 -0.00033 0.00000 0.00103 -0.00009 -0.00025 0.00008 -0.00039 -0.00019 0.00029 -0.00083 -0.00005 -0.00031 0.00049 -0.00000 0.00000 0.00022 0.00008 -0.00055 0.00016 -0.00016 0.00009 0.00020 0.00025 0.00130 0.00086 0.00123 0.00078 0.00128 0.00083 -0.00231 -0.00205 -0.00270 -0.00244 -0.00153 -0.00164 -0.00116 -0.00127 -0.00086 0.00049 0.00124 0.00023 0.00097 0.00075 0.00044 0.00109 0.00078 0.00382 0.00334 -0.00365 -0.00280 2.66710 2.64460 2.61276 2.87280 1.92956 1.91151 2.88432 2.98267 1.81722 1.83543 3.24958 1.86752 1.86392 1.81872 3.27410 1.81827 1.87695 3.14418 1.82345 1.83823 1.81591 1.91761 1.93597 1.89209 1.97074 1.86872 1.87544 2.01592 1.98975 1.94218 1.83967 2.03022 1.85789 2.84357 2.00654 2.00116 1.85803 1.85688 1.79416 1.88564 2.17180 1.85910 1.76627 1.93445 1.87244 2.18306 3.16040 3.01810 2.96921 3.05526 3.11562 3.12981 3.10131 3.20420 -1.29020 0.99161 2.92503 -1.07636 0.80326 3.08506 0.70056 -1.33069 3.03459 1.00334 -1.73286 0.43996 2.24927 -1.86109 2.07965 -0.23148 2.05214 1.96932 -2.03024 0.73766 -1.68102 -1.14818 2.71633 -0.24764 1.91868 2.16127 0.08162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.004655 0.001410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.814680e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 665.8199308828 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) -0.0204012151 0.000000 1.411399 0.000000 1.399498 2.300666 0.000000 1.382580 2.301579 2.318815 0.000000 1.520139 2.378658 2.349165 2.341651 0.000000 2.165566 2.783568 3.265912 2.556679 1.021029 0.000000 2.141425 2.635031 2.638199 3.245491 1.011623 1.678126 0.000000 4.364468 4.773527 3.275096 5.534268 4.439828 5.429676 3.919634 0.000000 2.733737 1.889544 3.833619 2.636522 3.659961 3.596535 4.172150 6.627558 0.000000 3.976045 3.531636 5.339266 3.567120 4.205292 3.585819 4.801234 8.123818 2.200939 0.000000 3.430801 3.560343 3.516578 4.698748 2.584635 3.162847 1.577758 3.366962 5.256562 6.015475 0.000000 3.464474 3.630760 3.167454 4.798806 2.961207 3.747691 2.071109 2.411061 5.468088 6.534132 0.986336 0.000000 3.499036 3.853266 4.728303 3.496005 2.547174 1.526453 3.048680 6.917433 4.042141 3.116819 4.317342 5.061877 0.000000 4.024424 4.587257 5.185870 3.772074 3.083282 2.120366 3.693051 7.444675 4.676480 3.590597 5.013832 5.728511 0.962186 0.000000 3.859810 3.632862 4.083941 5.143845 3.148098 3.575751 2.182461 3.918260 5.217962 5.953838 0.962423 1.561000 4.551378 5.353091 0.000000 3.704832 3.780660 5.053619 3.557331 3.101135 2.140628 3.633813 7.457123 3.527105 2.216728 4.882934 5.600865 0.993221 1.566409 4.977312 0.000000 3.423554 2.807229 4.576857 2.962466 4.260530 4.023703 4.884229 7.515835 0.971277 1.719558 6.072209 6.343867 4.172715 4.679717 6.051498 3.504983 0.000000 3.242349 3.000491 4.315359 2.434514 4.190565 4.008569 4.954033 7.450797 1.513268 2.216898 6.274347 6.486009 4.248597 4.601361 6.395899 3.696969 0.964913 0.000000 3.680590 3.919805 2.758886 4.946900 3.796777 4.766417 3.231474 0.961626 5.791284 7.291711 2.690902 1.732606 6.237431 6.842937 3.150483 6.707760 6.702797 6.714944 0.000000 2.909287 3.288620 1.835388 4.097348 3.301077 4.305065 2.977122 1.550151 5.108887 6.686396 2.940600 2.145674 5.814859 6.380325 3.466798 6.236368 5.987592 5.912460 0.972746 0.000000 4.428582 4.114889 5.826439 4.075313 4.320954 3.521271 4.871640 8.471248 3.080566 0.988250 6.060927 6.700345 2.653798 3.062641 5.995167 1.664006 2.698042 3.108265 7.650163 7.110989 0.000000 5.176206 4.669893 6.563061 4.943733 5.043043 4.250906 5.468714 9.062103 3.572469 1.569807 6.499268 7.178556 3.324117 3.784814 6.302123 2.351646 3.192818 3.777807 8.201469 7.726225 0.960929 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:.4034,-.7118,-.4512;.0883,-.9073,.9106;1.6668,-1.2462,-.7285;-.5887,-1.2247,-1.2661;.4833,.783,-.7157;-.4123,1.2724,-.7467;1.1479,1.27,-.1287;4.7301,-.3182,-.0347;-1.6836,-1.5315,1.1126;-3.3575,-.1591,.7144;2.303,1.8763,.7587;3.0312,1.2117,.7311;-1.7297,2.043,-.7741;-2.0793,2.2186,-1.6532;2.0979,2.0175,1.6884;-2.4665,1.6231,-.257;-2.6044,-1.6987,.8525;-2.5126,-2.0669,-.0347;3.9303,-.2504,.4949;3.2648,-.8143,.0643;-3.6517,.7678,.5383;-4.1218,1.0713,1.3195; 1.2352511 0.5161925 0.4370147 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= 2.42D-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 -783.549663554588 -783.549663555 1 7.811805957020e+02 -3.191221087984e+03 9.606912990600e+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= 3.18D+01 9.94D-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= 2.70D+00 2.05D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.78D-02 1.85D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 8.93D-05 1.14D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.65D-07 4.22D-05. 48 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.43D-10 1.14D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.10D-13 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.687 -1.829 64.538 -0.006 0.660 58.584 82.166 -1.851 73.769 -0.199 2.031 75.021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4547S Fri Sep 30 03:27:43 2022 -24.65430 -24.65155 -24.64757 -19.17763 -19.15325 -19.15061 -19.15020 -19.13819 -19.13690 -6.87387 -1.21060 -1.16852 -1.16405 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01759 -0.60532 -0.59973 -0.57223 -0.56608 -0.55958 -0.55191 -0.54587 -0.53428 -0.51231 -0.50319 -0.45921 -0.44233 -0.43805 -0.43013 -0.41739 -0.40863 -0.40572 -0.40253 -0.38986 -0.38226 -0.37764 -0.37195 -0.35238 -0.34803 -0.34404 -0.33825 -0.32996 -0.01525 0.00042 0.02324 0.02767 0.04063 0.06329 0.07131 0.08599 0.10977 0.11463 0.11998 0.12442 0.12910 0.13555 0.14225 0.14704 0.15953 0.16625 0.16743 0.17773 0.17947 0.18667 0.19197 0.19941 0.20292 0.21563 0.22165 0.22476 0.23957 0.24396 0.24893 0.26133 0.26511 0.27348 0.27593 0.28109 0.28550 0.28961 0.29588 0.30596 0.30740 0.32010 0.33404 0.34050 0.34991 0.35755 0.36767 0.37383 0.37870 0.39842 0.41772 0.44504 0.46336 0.47092 0.48219 0.48954 0.49533 0.50715 0.51346 0.52212 0.53736 0.55051 0.55607 0.56553 0.57508 0.58486 0.60281 0.61928 0.63093 0.65353 0.67397 0.75543 0.91256 0.92152 0.93341 0.93940 0.95325 0.95734 0.97333 0.99127 0.99325 1.00367 1.01611 1.02453 1.03722 1.05108 1.05734 1.06639 1.08131 1.08231 1.09612 1.15258 1.22725 1.23610 1.25213 1.26191 1.27480 1.28494 1.29538 1.30573 1.31753 1.32806 1.33920 1.35207 1.36444 1.36718 1.38171 1.39469 1.40663 1.41204 1.42287 1.42755 1.43942 1.45527 1.46569 1.47053 1.49008 1.50750 1.51878 1.52938 1.56492 1.57750 1.59100 1.60831 1.62889 1.65697 1.70524 1.72167 1.73924 1.75224 1.79342 1.80144 1.87004 1.95450 1.96193 1.99728 2.00658 2.01059 2.01694 2.03334 2.04429 2.10160 2.19645 2.24221 2.25091 2.27422 2.28926 2.30520 2.31205 2.34418 2.38358 2.40017 2.46109 2.47833 2.52196 2.56282 2.59946 2.65296 2.67844 2.68636 2.71286 2.74139 2.79235 2.84145 3.07471 3.09348 3.09840 3.10170 3.10818 3.13828 3.15059 3.16577 3.18027 3.21615 3.22142 3.24622 3.28117 3.28383 3.29358 3.29704 3.33478 3.43791 3.62915 3.65671 3.66792 3.69818 3.73177 3.76165 3.77570 3.79372 3.79921 3.82195 3.82996 3.84082 3.86350 3.86867 3.87630 3.88218 3.89149 3.90057 3.91067 3.95853 3.97694 4.08109 4.24515 4.26594 4.38158 4.63981 4.65758 4.94867 4.95464 4.96824 4.97560 5.00921 5.04713 5.30906 5.35532 5.36535 5.38120 5.40968 5.51354 5.59907 5.61196 5.63933 5.64624 5.65973 5.77424 6.29054 6.33228 6.36251 6.38576 6.43863 6.44307 6.52635 6.59243 6.67402 14.53664 49.84681 49.85652 49.88068 49.89534 49.90970 49.93764 66.82362 66.83553 66.84959 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 0.862179 -0.376172 -0.374650 -0.355775 -0.847484 0.560149 0.527176 0.280637 0.295459 0.432717 -0.657034 0.397839 -0.703537 0.275040 0.269874 0.444448 -0.562653 0.264134 -0.604560 0.307743 -0.720746 0.285215 -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 0.862179 -0.376172 -0.374650 -0.355775 0.239841 0.010679 0.015952 -0.003060 -0.016180 -0.002815 0.00000 1.33337848e-01 1.01184045e+00 1.95584604e-01 7.56867634e+01 -1.82876247e+00 6.45384924e+01 -6.25644311e-03 6.59723201e-01 5.85835455e+01 -4.5082 -2.7446 -0.0004 0.0011 0.0014 2.7000 22.8676 26.2819 40.2808 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 22.8661 26.2812 40.2804 52.2160 65.5744 69.3929 76.4974 107.5178 163.2236 174.2450 204.9897 212.2549 217.6153 235.4952 244.0827 271.9473 276.5590 316.1074 321.7189 328.9535 357.4900 372.9656 386.7052 405.0470 483.2783 495.3400 504.7977 513.7098 526.5660 544.2086 600.9598 653.6236 737.5970 894.1365 897.1518 931.8891 985.1434 1012.4838 1050.4886 1079.3918 1181.8177 1319.0511 1633.8383 1645.3993 1659.0848 1674.2833 1686.6472 1744.1827 2756.3131 2948.7213 3266.4065 3377.0499 3412.1212 3681.8274 3715.9058 3846.1317 3872.9980 3874.8749 3890.3807 3891.4035 5.7973 5.3277 6.4156 6.0871 4.2156 4.9364 6.8597 8.1778 5.2145 5.2598 1.5766 1.0563 2.8640 4.7280 1.3986 5.9163 3.7516 4.4873 1.3027 1.2397 4.0413 1.2728 1.0807 5.2381 1.6691 2.6884 3.9796 3.3773 1.2200 1.3158 1.0965 1.1187 11.9308 1.0669 1.0897 8.0343 1.0651 1.3325 2.6440 2.4016 1.4183 1.3094 1.0813 1.0810 1.0738 1.0806 1.0707 1.0629 1.0995 1.0630 1.0668 1.0640 1.0635 1.0561 1.0555 1.0706 1.0670 1.0661 1.0718 1.0672 0.0018 0.0022 0.0061 0.0098 0.0107 0.0140 0.0237 0.0557 0.0819 0.0941 0.0390 0.0280 0.0799 0.1545 0.0491 0.2578 0.1691 0.2642 0.0794 0.0790 0.3043 0.1043 0.0952 0.5063 0.2297 0.3886 0.5975 0.5251 0.1993 0.2296 0.2333 0.2816 3.8243 0.5026 0.5168 4.1108 0.6090 0.8048 1.7191 1.6486 1.1672 1.3422 1.7006 1.7244 1.7414 1.7848 1.7945 1.9051 4.9214 5.4459 6.7065 7.1491 7.2955 8.4351 8.5873 9.3311 9.4295 9.4315 9.5579 9.5214 1.5728 2.6832 0.7091 5.2837 4.8466 1.0919 1.0195 1.7841 5.8186 16.9430 8.2504 120.8703 82.1492 19.8689 126.6011 23.3758 17.6574 25.0044 138.2408 175.0356 13.6705 15.8203 34.4195 56.0429 40.9110 4.5183 22.2853 38.7843 6.6723 143.8056 142.2469 229.7885 4.8282 210.0306 233.8875 310.5244 118.4132 10.4512 194.6699 379.3419 330.6527 121.0489 80.0632 53.8526 56.3636 114.8239 10.2115 59.4417 2891.5144 1212.6118 1195.9426 811.2656 808.2444 413.8958 240.9167 83.1115 80.6861 83.3023 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30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6857,.4443,.3656;-.5722,.8951,.8201;1.5113,1.5395,.0872;1.2491,-.4389,1.2679;.4835,-.3057,-.9411;.0671,-1.234,-.8552;.0249,.2375,-1.6607;1.6024,3.7659,-2.3131;-1.1364,-.0854,2.3335;-1.7531,-2.1835,2.0848;-.5792,1.2344,-2.7241;-.1106,2.0899,-2.5773;-.5774,-2.615,-.7693;.0389,-3.3534,-.7984;-1.5199,1.4224,-2.6471;-1.1489,-2.7569,.0305;-1.1525,-.8293,2.9578;-.2161,-.9799,3.1353;.8478,3.3546,-1.8817;1.1904,2.9156,-1.0841;-1.9798,-2.9176,1.4632;-2.9249,-3.0742,1.539; 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 CONF72 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 46 665.8199308828 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) -0.0204012151 0.000000 1.411399 0.000000 1.399498 2.300666 0.000000 1.382580 2.301579 2.318815 0.000000 1.520139 2.378658 2.349165 2.341651 0.000000 2.165566 2.783568 3.265912 2.556679 1.021029 0.000000 2.141425 2.635031 2.638199 3.245491 1.011623 1.678126 0.000000 4.364468 4.773527 3.275096 5.534268 4.439828 5.429676 3.919634 0.000000 2.733737 1.889544 3.833619 2.636522 3.659961 3.596535 4.172150 6.627558 0.000000 3.976045 3.531636 5.339266 3.567120 4.205292 3.585819 4.801234 8.123818 2.200939 0.000000 3.430801 3.560343 3.516578 4.698748 2.584635 3.162847 1.577758 3.366962 5.256562 6.015475 0.000000 3.464474 3.630760 3.167454 4.798806 2.961207 3.747691 2.071109 2.411061 5.468088 6.534132 0.986336 0.000000 3.499036 3.853266 4.728303 3.496005 2.547174 1.526453 3.048680 6.917433 4.042141 3.116819 4.317342 5.061877 0.000000 4.024424 4.587257 5.185870 3.772074 3.083282 2.120366 3.693051 7.444675 4.676480 3.590597 5.013832 5.728511 0.962186 0.000000 3.859810 3.632862 4.083941 5.143845 3.148098 3.575751 2.182461 3.918260 5.217962 5.953838 0.962423 1.561000 4.551378 5.353091 0.000000 3.704832 3.780660 5.053619 3.557331 3.101135 2.140628 3.633813 7.457123 3.527105 2.216728 4.882934 5.600865 0.993221 1.566409 4.977312 0.000000 3.423554 2.807229 4.576857 2.962466 4.260530 4.023703 4.884229 7.515835 0.971277 1.719558 6.072209 6.343867 4.172715 4.679717 6.051498 3.504983 0.000000 3.242349 3.000491 4.315359 2.434514 4.190565 4.008569 4.954033 7.450797 1.513268 2.216898 6.274347 6.486009 4.248597 4.601361 6.395899 3.696969 0.964913 0.000000 3.680590 3.919805 2.758886 4.946900 3.796777 4.766417 3.231474 0.961626 5.791284 7.291711 2.690902 1.732606 6.237431 6.842937 3.150483 6.707760 6.702797 6.714944 0.000000 2.909287 3.288620 1.835388 4.097348 3.301077 4.305065 2.977122 1.550151 5.108887 6.686396 2.940600 2.145674 5.814859 6.380325 3.466798 6.236368 5.987592 5.912460 0.972746 0.000000 4.428582 4.114889 5.826439 4.075313 4.320954 3.521271 4.871640 8.471248 3.080566 0.988250 6.060927 6.700345 2.653798 3.062641 5.995167 1.664006 2.698042 3.108265 7.650163 7.110989 0.000000 5.176206 4.669893 6.563061 4.943733 5.043043 4.250906 5.468714 9.062103 3.572469 1.569807 6.499268 7.178556 3.324117 3.784814 6.302123 2.351646 3.192818 3.777807 8.201469 7.726225 0.960929 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:.4034,-.7118,-.4512;.0883,-.9073,.9106;1.6668,-1.2462,-.7285;-.5887,-1.2247,-1.2661;.4833,.783,-.7157;-.4123,1.2724,-.7467;1.1479,1.27,-.1287;4.7301,-.3182,-.0347;-1.6836,-1.5315,1.1126;-3.3575,-.1591,.7144;2.303,1.8763,.7587;3.0312,1.2117,.7311;-1.7297,2.043,-.7741;-2.0793,2.2186,-1.6532;2.0979,2.0175,1.6884;-2.4665,1.6231,-.257;-2.6044,-1.6987,.8525;-2.5126,-2.0669,-.0347;3.9303,-.2504,.4949;3.2648,-.8143,.0643;-3.6517,.7678,.5383;-4.1218,1.0713,1.3195; 1.2352511 0.5161925 0.4370147 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= 2.42D-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 -783.549663554581 -783.549663555 1 7.811805947817e+02 -3.191221089354e+03 9.606913013503e+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. PT61.300S Fri Sep 30 03:27:51 2022 -24.65430 -24.65155 -24.64757 -19.17763 -19.15325 -19.15061 -19.15020 -19.13818 -19.13690 -6.87387 -1.21060 -1.16852 -1.16405 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01758 -0.60532 -0.59973 -0.57223 -0.56608 -0.55958 -0.55191 -0.54587 -0.53428 -0.51231 -0.50319 -0.45921 -0.44233 -0.43805 -0.43013 -0.41739 -0.40863 -0.40572 -0.40253 -0.38986 -0.38226 -0.37764 -0.37195 -0.35238 -0.34803 -0.34404 -0.33825 -0.32996 -0.01525 0.00042 0.02324 0.02767 0.04063 0.06329 0.07131 0.08599 0.10977 0.11463 0.11998 0.12442 0.12910 0.13555 0.14225 0.14704 0.15953 0.16625 0.16743 0.17773 0.17947 0.18667 0.19197 0.19941 0.20292 0.21563 0.22165 0.22476 0.23957 0.24396 0.24893 0.26133 0.26511 0.27348 0.27593 0.28109 0.28550 0.28961 0.29588 0.30596 0.30740 0.32010 0.33404 0.34050 0.34991 0.35755 0.36767 0.37383 0.37870 0.39842 0.41772 0.44504 0.46336 0.47092 0.48219 0.48954 0.49533 0.50715 0.51346 0.52212 0.53736 0.55051 0.55607 0.56553 0.57508 0.58486 0.60281 0.61928 0.63093 0.65353 0.67397 0.75543 0.91256 0.92152 0.93341 0.93940 0.95325 0.95734 0.97333 0.99127 0.99325 1.00367 1.01611 1.02453 1.03722 1.05108 1.05734 1.06639 1.08131 1.08231 1.09612 1.15258 1.22725 1.23610 1.25213 1.26191 1.27480 1.28494 1.29538 1.30573 1.31753 1.32806 1.33920 1.35207 1.36444 1.36718 1.38171 1.39469 1.40663 1.41204 1.42287 1.42755 1.43942 1.45527 1.46569 1.47053 1.49008 1.50750 1.51878 1.52938 1.56492 1.57750 1.59100 1.60831 1.62889 1.65697 1.70524 1.72167 1.73924 1.75224 1.79342 1.80144 1.87004 1.95450 1.96193 1.99728 2.00658 2.01059 2.01694 2.03334 2.04429 2.10160 2.19645 2.24221 2.25091 2.27422 2.28926 2.30520 2.31205 2.34418 2.38358 2.40017 2.46109 2.47833 2.52196 2.56282 2.59946 2.65296 2.67844 2.68636 2.71286 2.74139 2.79235 2.84145 3.07471 3.09348 3.09840 3.10170 3.10818 3.13828 3.15059 3.16577 3.18027 3.21615 3.22142 3.24622 3.28117 3.28383 3.29358 3.29704 3.33478 3.43791 3.62915 3.65671 3.66792 3.69818 3.73177 3.76165 3.77570 3.79372 3.79921 3.82195 3.82996 3.84082 3.86350 3.86867 3.87630 3.88218 3.89149 3.90057 3.91067 3.95853 3.97694 4.08109 4.24515 4.26594 4.38158 4.63981 4.65758 4.94867 4.95464 4.96824 4.97560 5.00921 5.04713 5.30906 5.35532 5.36535 5.38120 5.40968 5.51354 5.59907 5.61196 5.63933 5.64624 5.65973 5.77424 6.29054 6.33228 6.36251 6.38576 6.43863 6.44307 6.52635 6.59243 6.67402 14.53664 49.84681 49.85652 49.88068 49.89534 49.90970 49.93764 66.82362 66.83553 66.84959 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 0.862179 -0.376172 -0.374650 -0.355775 -0.847484 0.560149 0.527176 0.280637 0.295460 0.432716 -0.657034 0.397839 -0.703537 0.275040 0.269874 0.444449 -0.562654 0.264134 -0.604560 0.307743 -0.720746 0.285215 -0.00000 0.3389 2.5718 0.4971 2.6413 -46.8660 -63.5261 -57.4265 -4.5513 -1.1909 2.7377 9.0735 -7.5866 -1.4869 -4.5513 -1.1909 2.7377 54.1132 -11.6014 5.0299 -9.0206 10.2015 -6.6205 -12.5872 24.0346 -3.4977 1.8287 -1549.6289 -709.7499 -253.1548 -108.9126 -150.9057 -29.3721 12.3975 13.1177 7.6950 -439.5749 -329.5608 -131.7428 62.3373 39.5272 -20.3264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496636 RMSD=1.627e-09 Dipole=-0.4454823,-0.2812799,-0.895701 Quadrupole=1.6220059,3.516051,-5.1380569,3.6734487,-1.2563825,-4.4586953 PG=C01 [X(B1F3H12O6)] 0 0.6857097099 0.4443124419 0.3656310549 0 -0.5721776863 0.8951483516 0.8200675047 0 1.5112715618 1.5395445507 0.0872263992 0 1.24910282 -0.4388912405 1.2678875963 0 0.4834955175 -0.305689342 -0.9410556854 0 0.0670994582 -1.2339859255 -0.8551523089 0 0.0248641013 0.2375218415 -1.6607501872 0 1.6024430477 3.7658730851 -2.3130660752 0 -1.1364423805 -0.0854400317 2.3334830335 0 -1.7530942627 -2.1835417916 2.0848022822 0 -0.5791526721 1.2344394654 -2.7240647538 0 -0.1105505303 2.0898497594 -2.5772852085 0 -0.5774055886 -2.6150395248 -0.7693399782 0 0.0388548164 -3.3534038997 -0.7983782707 0 -1.5199115259 1.4223588162 -2.6471412922 0 -1.1488932653 -2.7568921011 0.0305151379 0 -1.1525360589 -0.829282387 2.9578368911 0 -0.2161208885 -0.9798949262 3.1353176747 0 0.8477704033 3.3546410582 -1.8816933271 0 1.1904043774 2.9156330372 -1.0841295962 0 -1.9798157876 -2.9176221751 1.4632218019 0 -2.9248669628 -3.0742250279 1.5389769589 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:.6857,.4443,.3656;-.5722,.8951,.8201;1.5113,1.5395,.0872;1.2491,-.4389,1.2679;.4835,-.3057,-.9411;.0671,-1.234,-.8552;.0249,.2375,-1.6607;1.6024,3.7659,-2.3131;-1.1364,-.0854,2.3335;-1.7531,-2.1835,2.0848;-.5792,1.2344,-2.7241;-.1106,2.0899,-2.5773;-.5774,-2.615,-.7693;.0389,-3.3534,-.7984;-1.5199,1.4224,-2.6471;-1.1489,-2.7569,.0305;-1.1525,-.8293,2.9578;-.2161,-.9799,3.1353;.8478,3.3546,-1.8817;1.1904,2.9156,-1.0841;-1.9798,-2.9176,1.4632;-2.9249,-3.0742,1.539; 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 CONF72 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 46 665.8199308828 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) -0.0204012151 0.000000 1.411399 0.000000 1.399498 2.300666 0.000000 1.382580 2.301579 2.318815 0.000000 1.520139 2.378658 2.349165 2.341651 0.000000 2.165566 2.783568 3.265912 2.556679 1.021029 0.000000 2.141425 2.635031 2.638199 3.245491 1.011623 1.678126 0.000000 4.364468 4.773527 3.275096 5.534268 4.439828 5.429676 3.919634 0.000000 2.733737 1.889544 3.833619 2.636522 3.659961 3.596535 4.172150 6.627558 0.000000 3.976045 3.531636 5.339266 3.567120 4.205292 3.585819 4.801234 8.123818 2.200939 0.000000 3.430801 3.560343 3.516578 4.698748 2.584635 3.162847 1.577758 3.366962 5.256562 6.015475 0.000000 3.464474 3.630760 3.167454 4.798806 2.961207 3.747691 2.071109 2.411061 5.468088 6.534132 0.986336 0.000000 3.499036 3.853266 4.728303 3.496005 2.547174 1.526453 3.048680 6.917433 4.042141 3.116819 4.317342 5.061877 0.000000 4.024424 4.587257 5.185870 3.772074 3.083282 2.120366 3.693051 7.444675 4.676480 3.590597 5.013832 5.728511 0.962186 0.000000 3.859810 3.632862 4.083941 5.143845 3.148098 3.575751 2.182461 3.918260 5.217962 5.953838 0.962423 1.561000 4.551378 5.353091 0.000000 3.704832 3.780660 5.053619 3.557331 3.101135 2.140628 3.633813 7.457123 3.527105 2.216728 4.882934 5.600865 0.993221 1.566409 4.977312 0.000000 3.423554 2.807229 4.576857 2.962466 4.260530 4.023703 4.884229 7.515835 0.971277 1.719558 6.072209 6.343867 4.172715 4.679717 6.051498 3.504983 0.000000 3.242349 3.000491 4.315359 2.434514 4.190565 4.008569 4.954033 7.450797 1.513268 2.216898 6.274347 6.486009 4.248597 4.601361 6.395899 3.696969 0.964913 0.000000 3.680590 3.919805 2.758886 4.946900 3.796777 4.766417 3.231474 0.961626 5.791284 7.291711 2.690902 1.732606 6.237431 6.842937 3.150483 6.707760 6.702797 6.714944 0.000000 2.909287 3.288620 1.835388 4.097348 3.301077 4.305065 2.977122 1.550151 5.108887 6.686396 2.940600 2.145674 5.814859 6.380325 3.466798 6.236368 5.987592 5.912460 0.972746 0.000000 4.428582 4.114889 5.826439 4.075313 4.320954 3.521271 4.871640 8.471248 3.080566 0.988250 6.060927 6.700345 2.653798 3.062641 5.995167 1.664006 2.698042 3.108265 7.650163 7.110989 0.000000 5.176206 4.669893 6.563061 4.943733 5.043043 4.250906 5.468714 9.062103 3.572469 1.569807 6.499268 7.178556 3.324117 3.784814 6.302123 2.351646 3.192818 3.777807 8.201469 7.726225 0.960929 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:.4034,-.7118,-.4512;.0883,-.9073,.9106;1.6668,-1.2462,-.7285;-.5887,-1.2247,-1.2661;.4833,.783,-.7157;-.4123,1.2724,-.7467;1.1479,1.27,-.1287;4.7301,-.3182,-.0347;-1.6836,-1.5315,1.1126;-3.3575,-.1591,.7144;2.303,1.8763,.7587;3.0312,1.2117,.7311;-1.7297,2.043,-.7741;-2.0793,2.2186,-1.6532;2.0979,2.0175,1.6884;-2.4665,1.6231,-.257;-2.6044,-1.6987,.8525;-2.5126,-2.0669,-.0347;3.9303,-.2504,.4949;3.2648,-.8143,.0643;-3.6517,.7678,.5383;-4.1218,1.0713,1.3195; 1.2352511 0.5161925 0.4370147 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= 2.42D-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 -783.549663554581 -783.549663555 1 7.811805947817e+02 -3.191221089354e+03 9.606913013503e+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 7.7533 159.91 0.0379 0.000 45 47 -0.10167 46 47 0.61874 46 48 0.27436 46 49 0.11570 -783.264734327 2 Singlet-A 7.9198 156.55 0.0708 0.000 45 47 0.60375 45 48 0.29749 45 51 -0.10254 46 47 0.11976 3 Singlet-A 8.0048 154.89 0.0525 0.000 44 47 0.57719 44 48 -0.36758 4 Singlet-A 8.0881 153.29 0.0482 0.000 42 47 -0.10050 42 48 0.20599 43 47 0.62406 44 48 -0.12481 5 Singlet-A 8.1980 151.24 0.0456 0.000 42 47 0.60588 43 47 0.11244 43 48 0.27839 43 50 -0.11016 6 Singlet-A 8.3749 148.04 0.0118 0.000 46 47 -0.30934 46 48 0.60494 46 49 0.16382 7 Singlet-A 8.5921 144.30 0.0082 0.000 45 47 -0.34685 45 48 0.56633 45 49 0.10324 45 51 -0.14571 46 51 0.11275 8 Singlet-A 8.6487 143.36 0.0034 0.000 43 47 0.16638 44 47 0.38938 44 48 0.50081 44 49 -0.12762 44 50 0.13021 44 51 0.10664 9 Singlet-A 8.7486 141.72 0.0129 0.000 41 47 0.40840 42 47 -0.28268 43 48 0.45514 44 48 -0.14459 10 Singlet-A 8.7989 140.91 0.0016 0.000 45 48 -0.11954 46 48 -0.20535 46 49 0.58945 46 50 0.18040 46 51 0.15822 11 Singlet-A 8.8906 139.45 0.0016 0.000 41 47 -0.22104 42 48 0.56416 42 50 -0.11013 43 47 -0.21547 43 48 0.19184 12 Singlet-A 8.9159 139.06 0.0132 0.000 41 47 0.51027 42 47 0.12342 42 48 0.27729 43 48 -0.33424 13 Singlet-A 8.9812 138.05 0.0037 0.000 39 47 0.14457 45 48 -0.20449 45 49 0.28181 45 50 0.28022 45 51 -0.20662 45 52 0.11853 46 50 -0.29818 46 51 0.30209 14 Singlet-A 9.0665 136.75 0.0019 0.000 40 47 0.68017 15 Singlet-A 9.1418 135.62 0.0033 0.000 39 47 0.43951 39 48 0.13802 40 47 -0.10519 44 49 -0.10169 45 49 0.22117 45 50 0.10609 46 49 -0.16015 46 50 0.33067 46 51 -0.15905 16 Singlet-A 9.1595 135.36 0.0026 0.000 39 47 -0.37521 39 48 -0.11645 44 49 0.11969 44 50 -0.12753 45 49 0.39874 45 50 0.23338 46 50 0.21980 46 51 -0.15019 17 Singlet-A 9.1853 134.98 0.0017 0.000 39 47 0.21625 42 48 -0.11395 43 48 0.11622 44 48 0.17299 44 49 0.40293 44 50 -0.38231 44 51 -0.13387 18 Singlet-A 9.1975 134.80 0.0017 0.000 45 48 0.10399 45 49 0.30156 45 50 -0.15386 45 51 0.41233 45 53 0.10190 46 50 -0.38718 46 51 -0.11778 19 Singlet-A 9.2693 133.76 0.0045 0.000 42 48 0.13290 42 49 0.23288 42 50 0.21538 43 48 0.14332 43 49 0.37201 43 50 0.35626 44 50 -0.14441 20 Singlet-A 9.2968 133.36 0.0025 0.000 42 49 -0.25759 42 50 0.27280 43 49 0.36497 43 50 -0.36026 43 51 -0.11167 44 48 0.13567 PT3974.400S Fri Sep 30 03:36:09 2022 -24.65430 -24.65155 -24.64757 -19.17763 -19.15325 -19.15061 -19.15020 -19.13818 -19.13690 -6.87387 -1.21060 -1.16852 -1.16405 -1.07837 -1.04788 -1.04180 -1.03310 -1.03051 -1.01758 -0.60532 -0.59973 -0.57223 -0.56608 -0.55958 -0.55191 -0.54587 -0.53428 -0.51231 -0.50319 -0.45921 -0.44233 -0.43805 -0.43013 -0.41739 -0.40863 -0.40572 -0.40253 -0.38986 -0.38226 -0.37764 -0.37195 -0.35238 -0.34803 -0.34404 -0.33825 -0.32996 -0.01525 0.00042 0.02324 0.02767 0.04063 0.06329 0.07131 0.08599 0.10977 0.11463 0.11998 0.12442 0.12910 0.13555 0.14225 0.14704 0.15953 0.16625 0.16743 0.17773 0.17947 0.18667 0.19197 0.19941 0.20292 0.21563 0.22165 0.22476 0.23957 0.24396 0.24893 0.26133 0.26511 0.27348 0.27593 0.28109 0.28550 0.28961 0.29588 0.30596 0.30740 0.32010 0.33404 0.34050 0.34991 0.35755 0.36767 0.37383 0.37870 0.39842 0.41772 0.44504 0.46336 0.47092 0.48219 0.48954 0.49533 0.50715 0.51346 0.52212 0.53736 0.55051 0.55607 0.56553 0.57508 0.58486 0.60281 0.61928 0.63093 0.65353 0.67397 0.75543 0.91256 0.92152 0.93341 0.93940 0.95325 0.95734 0.97333 0.99127 0.99325 1.00367 1.01611 1.02453 1.03722 1.05108 1.05734 1.06639 1.08131 1.08231 1.09612 1.15258 1.22725 1.23610 1.25213 1.26191 1.27480 1.28494 1.29538 1.30573 1.31753 1.32806 1.33920 1.35207 1.36444 1.36718 1.38171 1.39469 1.40663 1.41204 1.42287 1.42755 1.43942 1.45527 1.46569 1.47053 1.49008 1.50750 1.51878 1.52938 1.56492 1.57750 1.59100 1.60831 1.62889 1.65697 1.70524 1.72167 1.73924 1.75224 1.79342 1.80144 1.87004 1.95450 1.96193 1.99728 2.00658 2.01059 2.01694 2.03334 2.04429 2.10160 2.19645 2.24221 2.25091 2.27422 2.28926 2.30520 2.31205 2.34418 2.38358 2.40017 2.46109 2.47833 2.52196 2.56282 2.59946 2.65296 2.67844 2.68636 2.71286 2.74139 2.79235 2.84145 3.07471 3.09348 3.09840 3.10170 3.10818 3.13828 3.15059 3.16577 3.18027 3.21615 3.22142 3.24622 3.28117 3.28383 3.29358 3.29704 3.33478 3.43791 3.62915 3.65671 3.66792 3.69818 3.73177 3.76165 3.77570 3.79372 3.79921 3.82195 3.82996 3.84082 3.86350 3.86867 3.87630 3.88218 3.89149 3.90057 3.91067 3.95853 3.97694 4.08109 4.24515 4.26594 4.38158 4.63981 4.65758 4.94867 4.95464 4.96824 4.97560 5.00921 5.04713 5.30906 5.35532 5.36535 5.38120 5.40968 5.51354 5.59907 5.61196 5.63933 5.64624 5.65973 5.77424 6.29054 6.33228 6.36251 6.38576 6.43863 6.44307 6.52635 6.59243 6.67402 14.53664 49.84681 49.85652 49.88068 49.89534 49.90970 49.93764 66.82362 66.83553 66.84959 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 0.862179 -0.376172 -0.374650 -0.355775 -0.847484 0.560149 0.527176 0.280637 0.295460 0.432716 -0.657034 0.397839 -0.703537 0.275040 0.269874 0.444449 -0.562654 0.264134 -0.604560 0.307743 -0.720746 0.285215 -0.00000 0.3389 2.5718 0.4971 2.6413 -46.8660 -63.5261 -57.4265 -4.5513 -1.1909 2.7377 9.0735 -7.5866 -1.4869 -4.5513 -1.1909 2.7377 54.1132 -11.6014 5.0299 -9.0206 10.2015 -6.6205 -12.5872 24.0346 -3.4977 1.8287 -1549.6289 -709.7499 -253.1548 -108.9126 -150.9057 -29.3721 12.3975 13.1177 7.6950 -439.5749 -329.5608 -131.7428 62.3373 39.5272 -20.3264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5496636 RMSD=1.627e-09 PG=C01 [X(B1F3H12O6)] 0 0.6857097099 0.4443124419 0.3656310549 0 -0.5721776863 0.8951483516 0.8200675047 0 1.5112715618 1.5395445507 0.0872263992 0 1.24910282 -0.4388912405 1.2678875963 0 0.4834955175 -0.305689342 -0.9410556854 0 0.0670994582 -1.2339859255 -0.8551523089 0 0.0248641013 0.2375218415 -1.6607501872 0 1.6024430477 3.7658730851 -2.3130660752 0 -1.1364423805 -0.0854400317 2.3334830335 0 -1.7530942627 -2.1835417916 2.0848022822 0 -0.5791526721 1.2344394654 -2.7240647538 0 -0.1105505303 2.0898497594 -2.5772852085 0 -0.5774055886 -2.6150395248 -0.7693399782 0 0.0388548164 -3.3534038997 -0.7983782707 0 -1.5199115259 1.4223588162 -2.6471412922 0 -1.1488932653 -2.7568921011 0.0305151379 0 -1.1525360589 -0.829282387 2.9578368911 0 -0.2161208885 -0.9798949262 3.1353176747 0 0.8477704033 3.3546410582 -1.8816933271 0 1.1904043774 2.9156330372 -1.0841295962 0 -1.9798157876 -2.9176221751 1.4632218019 0 -2.9248669628 -3.0742250279 1.5389769589 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:.6857,.4443,.3656;-.5722,.8951,.8201;1.5113,1.5395,.0872;1.2491,-.4389,1.2679;.4835,-.3057,-.9411;.0671,-1.234,-.8552;.0249,.2375,-1.6607;1.6024,3.7659,-2.3131;-1.1364,-.0854,2.3335;-1.7531,-2.1835,2.0848;-.5792,1.2344,-2.7241;-.1106,2.0899,-2.5773;-.5774,-2.615,-.7693;.0389,-3.3534,-.7984;-1.5199,1.4224,-2.6471;-1.1489,-2.7569,.0305;-1.1525,-.8293,2.9578;-.2161,-.9799,3.1353;.8478,3.3546,-1.8817;1.1904,2.9156,-1.0841;-1.9798,-2.9176,1.4632;-2.9249,-3.0742,1.539; 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 CONF72 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 46 665.8199308828 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) -0.0204012151 0.000000 1.411399 0.000000 1.399498 2.300666 0.000000 1.382580 2.301579 2.318815 0.000000 1.520139 2.378658 2.349165 2.341651 0.000000 2.165566 2.783568 3.265912 2.556679 1.021029 0.000000 2.141425 2.635031 2.638199 3.245491 1.011623 1.678126 0.000000 4.364468 4.773527 3.275096 5.534268 4.439828 5.429676 3.919634 0.000000 2.733737 1.889544 3.833619 2.636522 3.659961 3.596535 4.172150 6.627558 0.000000 3.976045 3.531636 5.339266 3.567120 4.205292 3.585819 4.801234 8.123818 2.200939 0.000000 3.430801 3.560343 3.516578 4.698748 2.584635 3.162847 1.577758 3.366962 5.256562 6.015475 0.000000 3.464474 3.630760 3.167454 4.798806 2.961207 3.747691 2.071109 2.411061 5.468088 6.534132 0.986336 0.000000 3.499036 3.853266 4.728303 3.496005 2.547174 1.526453 3.048680 6.917433 4.042141 3.116819 4.317342 5.061877 0.000000 4.024424 4.587257 5.185870 3.772074 3.083282 2.120366 3.693051 7.444675 4.676480 3.590597 5.013832 5.728511 0.962186 0.000000 3.859810 3.632862 4.083941 5.143845 3.148098 3.575751 2.182461 3.918260 5.217962 5.953838 0.962423 1.561000 4.551378 5.353091 0.000000 3.704832 3.780660 5.053619 3.557331 3.101135 2.140628 3.633813 7.457123 3.527105 2.216728 4.882934 5.600865 0.993221 1.566409 4.977312 0.000000 3.423554 2.807229 4.576857 2.962466 4.260530 4.023703 4.884229 7.515835 0.971277 1.719558 6.072209 6.343867 4.172715 4.679717 6.051498 3.504983 0.000000 3.242349 3.000491 4.315359 2.434514 4.190565 4.008569 4.954033 7.450797 1.513268 2.216898 6.274347 6.486009 4.248597 4.601361 6.395899 3.696969 0.964913 0.000000 3.680590 3.919805 2.758886 4.946900 3.796777 4.766417 3.231474 0.961626 5.791284 7.291711 2.690902 1.732606 6.237431 6.842937 3.150483 6.707760 6.702797 6.714944 0.000000 2.909287 3.288620 1.835388 4.097348 3.301077 4.305065 2.977122 1.550151 5.108887 6.686396 2.940600 2.145674 5.814859 6.380325 3.466798 6.236368 5.987592 5.912460 0.972746 0.000000 4.428582 4.114889 5.826439 4.075313 4.320954 3.521271 4.871640 8.471248 3.080566 0.988250 6.060927 6.700345 2.653798 3.062641 5.995167 1.664006 2.698042 3.108265 7.650163 7.110989 0.000000 5.176206 4.669893 6.563061 4.943733 5.043043 4.250906 5.468714 9.062103 3.572469 1.569807 6.499268 7.178556 3.324117 3.784814 6.302123 2.351646 3.192818 3.777807 8.201469 7.726225 0.960929 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:.4034,-.7118,-.4512;.0883,-.9073,.9106;1.6668,-1.2462,-.7285;-.5887,-1.2247,-1.2661;.4833,.783,-.7157;-.4123,1.2724,-.7467;1.1479,1.27,-.1287;4.7301,-.3182,-.0347;-1.6836,-1.5315,1.1126;-3.3575,-.1591,.7144;2.303,1.8763,.7587;3.0312,1.2117,.7311;-1.7297,2.043,-.7741;-2.0793,2.2186,-1.6532;2.0979,2.0175,1.6884;-2.4665,1.6231,-.257;-2.6044,-1.6987,.8525;-2.5126,-2.0669,-.0347;3.9303,-.2504,.4949;3.2648,-.8143,.0643;-3.6517,.7678,.5383;-4.1218,1.0713,1.3195; 1.2352511 0.5161925 0.4370147 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= 4.40D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554514272055 -783.591653446666 -0.037139174611 -783.591843964554 -0.000190517888 -783.592100585401 -0.000256620847 -783.592115973687 -0.000015388286 -783.592117075527 -0.000001101840 -783.592117141942 -0.000000066415 -783.592117153932 -0.000000011989 -783.592117154005 -0.000000000073 -783.592117154100 -0.000000000095 -783.592117154 10 7.810578671005e+02 -3.191416482643e+03 9.609669687207e+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. PT1898.500S Fri Sep 30 03:40:07 2022 -24.65159 -24.64787 -24.64407 -19.17445 -19.15250 -19.14952 -19.14901 -19.13687 -19.13529 -6.86197 -1.20526 -1.16402 -1.15922 -1.07492 -1.04565 -1.03941 -1.03064 -1.02783 -1.01495 -0.60166 -0.59519 -0.56967 -0.56377 -0.55704 -0.54936 -0.54251 -0.53016 -0.50809 -0.49904 -0.45774 -0.44149 -0.43588 -0.42809 -0.41529 -0.40760 -0.40409 -0.40089 -0.38807 -0.38109 -0.37560 -0.37052 -0.35190 -0.34755 -0.34365 -0.33750 -0.32914 -0.01518 0.00031 0.02279 0.02711 0.03991 0.06212 0.07045 0.08441 0.10673 0.11256 0.11867 0.12288 0.12832 0.13253 0.14133 0.14577 0.15578 0.16431 0.16613 0.17583 0.17724 0.18415 0.18770 0.19748 0.19895 0.20968 0.21636 0.21925 0.23006 0.23869 0.24017 0.24725 0.25644 0.26649 0.26921 0.27330 0.27699 0.28162 0.28377 0.29566 0.30173 0.30745 0.32394 0.32577 0.33494 0.34672 0.35846 0.36562 0.36953 0.39361 0.39729 0.40620 0.41480 0.42801 0.44949 0.45356 0.46151 0.47181 0.47362 0.48105 0.50012 0.50497 0.51843 0.52913 0.53226 0.53966 0.55070 0.56142 0.57325 0.58144 0.59612 0.61590 0.62450 0.64000 0.64310 0.65014 0.66238 0.66780 0.67544 0.69126 0.70331 0.71119 0.72581 0.74497 0.76274 0.77672 0.78249 0.79441 0.80634 0.81957 0.82914 0.84418 0.85123 0.85606 0.86433 0.88049 0.88383 0.88742 0.92219 0.93146 0.93308 0.94256 0.94846 0.95818 0.96837 1.00551 1.01184 1.01632 1.02011 1.02705 1.03289 1.04813 1.05321 1.05654 1.06946 1.08370 1.09699 1.10196 1.10564 1.11639 1.12568 1.13960 1.14716 1.15674 1.15946 1.16725 1.17763 1.18232 1.18898 1.20735 1.21968 1.23042 1.24796 1.26216 1.26829 1.27802 1.29255 1.30342 1.31195 1.31602 1.32586 1.34447 1.35180 1.36884 1.37314 1.38300 1.39475 1.39734 1.40147 1.41467 1.43048 1.44281 1.44734 1.45682 1.48060 1.49147 1.50920 1.50959 1.52299 1.53361 1.54713 1.55951 1.56800 1.58339 1.58693 1.60437 1.61449 1.63484 1.65038 1.65435 1.67903 1.68919 1.70293 1.73439 1.73835 1.74383 1.75202 1.77040 1.80175 1.82289 1.83812 1.88198 1.90640 1.93950 1.98552 2.00670 2.02446 2.07292 2.13291 2.15627 2.18679 2.19813 2.20693 2.23074 2.23735 2.26498 2.33149 2.34978 2.37496 2.50669 2.57022 2.59243 2.62849 2.65750 2.68015 2.72012 2.73321 2.74799 2.75705 2.77734 2.79205 2.81143 2.81759 2.82954 2.85942 2.90156 2.97711 3.03838 3.08507 3.11329 3.12461 3.14545 3.16679 3.17868 3.20902 3.22476 3.24404 3.26395 3.30413 3.31001 3.31650 3.32479 3.35004 3.37168 3.38533 3.39147 3.40443 3.40986 3.41249 3.43165 3.45765 3.46553 3.47370 3.47868 3.50597 3.54133 3.56789 3.59608 3.63247 3.66775 3.72949 3.73839 3.75695 3.79307 3.80750 3.82590 3.96952 3.98760 3.99209 4.00638 4.04709 4.05434 4.08669 4.13241 4.15100 4.16368 4.18948 4.20198 4.25374 4.28684 4.29218 4.30372 4.31783 4.33538 4.40264 4.60992 4.61384 4.61740 4.62857 4.63708 4.64978 4.66013 4.68100 4.70584 4.70809 4.72007 4.74458 4.75915 4.77479 4.77715 4.80752 4.81350 4.84006 4.84288 4.84967 4.89040 4.91006 4.93255 4.95316 4.98115 4.98925 5.00074 5.05315 5.06402 5.07328 5.08405 5.08621 5.09617 5.11763 5.14520 5.14668 5.16156 5.17812 5.18453 5.19340 5.22320 5.22860 5.24031 5.25280 5.27303 5.27915 5.28479 5.29579 5.36717 5.37521 5.38332 5.41138 5.41730 5.42929 5.44797 5.45550 5.46203 5.49606 5.50505 5.51773 5.53144 5.56981 5.57092 5.58516 5.58995 5.59478 5.61576 5.66308 5.67851 5.69785 5.72546 5.73015 5.75050 5.77405 5.79289 5.80024 5.83208 5.88196 5.93254 6.08890 6.40708 6.46920 6.47836 6.51696 6.53891 6.60522 6.64657 6.65029 6.65128 6.65556 6.69506 6.72249 6.74520 6.76173 6.77288 6.78442 6.87114 6.90529 6.92474 6.93661 6.94474 6.94829 6.95821 6.98536 7.00609 7.01348 7.02403 7.03287 7.05690 7.07490 7.09041 7.14330 7.18851 7.24057 7.33995 7.36494 7.43980 7.44624 7.47806 7.64654 8.02722 8.04766 14.34192 14.35492 14.37123 14.37949 14.38338 14.38635 14.39856 14.40166 14.41086 14.41679 14.42980 14.43614 14.44336 14.44772 14.45186 14.45718 14.47662 14.58776 14.64644 14.65040 14.65658 14.65966 14.66318 14.79210 14.94306 15.02859 15.03192 15.04884 15.05856 15.09368 16.01326 19.33138 19.34808 19.36360 19.37151 19.38060 19.38895 19.40301 19.43559 19.45579 19.47279 19.49067 19.56571 19.59325 19.61674 19.63694 49.97920 49.99328 50.00636 50.01645 50.02703 50.08965 66.98831 67.06911 67.08147 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 1.149727 -0.417935 -0.430105 -0.353687 -1.137662 0.652247 0.595646 0.237835 0.297592 0.463991 -0.672537 0.436567 -0.726251 0.234662 0.228808 0.488473 -0.573989 0.253620 -0.622807 0.369331 -0.710155 0.236629 -0.00000 0.3362 2.6336 0.5116 2.7038 -46.4740 -62.7441 -57.0600 -4.2212 -0.9834 2.5441 8.9520 -7.3181 -1.6340 -4.2212 -0.9834 2.5441 52.1205 -10.2582 4.9499 -8.9604 10.2187 -5.5325 -12.0996 23.0768 -3.3934 1.9297 -1541.9005 -703.2922 -252.2894 -103.7187 -143.1828 -26.6010 12.0285 13.1668 7.1146 -436.0793 -327.6845 -131.2252 58.9154 37.5100 -19.7435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5921172 RMSD=2.211e-09 Dipole=-0.4584569,-0.290872,-0.914774 Quadrupole=1.3251461,3.4732831,-4.7984292,3.5037114,-1.2267782,-4.4097346 PG=C01 [X(B1F3H12O6)] 0 0.6857097099 0.4443124419 0.3656310549 0 -0.5721776863 0.8951483516 0.8200675047 0 1.5112715618 1.5395445507 0.0872263992 0 1.24910282 -0.4388912405 1.2678875963 0 0.4834955175 -0.305689342 -0.9410556854 0 0.0670994582 -1.2339859255 -0.8551523089 0 0.0248641013 0.2375218415 -1.6607501872 0 1.6024430477 3.7658730851 -2.3130660752 0 -1.1364423805 -0.0854400317 2.3334830335 0 -1.7530942627 -2.1835417916 2.0848022822 0 -0.5791526721 1.2344394654 -2.7240647538 0 -0.1105505303 2.0898497594 -2.5772852085 0 -0.5774055886 -2.6150395248 -0.7693399782 0 0.0388548164 -3.3534038997 -0.7983782707 0 -1.5199115259 1.4223588162 -2.6471412922 0 -1.1488932653 -2.7568921011 0.0305151379 0 -1.1525360589 -0.829282387 2.9578368911 0 -0.2161208885 -0.9798949262 3.1353176747 0 0.8477704033 3.3546410582 -1.8816933271 0 1.1904043774 2.9156330372 -1.0841295962 0 -1.9798157876 -2.9176221751 1.4632218019 0 -2.9248669628 -3.0742250279 1.5389769589