Gaussian 16 GINC-CIBELES2-338 LAMSABHI Optimization acidity/ CONF35 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5201,-.2127,-.7607;-.9602,-.8944,-1.8619;-1.0889,1.1555,-.8234;-2.9083,-.2191,-.859;-1.0492,-.842,.4592;-1.1609,-.2551,1.2257;1.9476,1.2793,1.0173;2.0148,.8972,-1.1776;.4109,-1.4182,.6034;-.7977,1.2642,2.3944;-1.0308,1.8109,1.6402;2.0101,-.8506,-1.8284;1.0904,-.8613,-2.1211;.1773,1.1728,2.3268;1.9524,-1.2729,-.953;1.7661,1.7231,-.7196;.8029,1.7197,-.7938;1.9004,.8909,1.9167;1.8908,-.06,1.7437;1.3518,-1.7479,.7403;1.2679,-2.6778,.955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141427/Gau-32602.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141427/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #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 acidity/ CONF35 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 7 8 8 9 10 10 12 12 14 15 16 18 20 2 3 4 5 17 6 9 10 16 18 12 16 20 11 14 13 15 18 20 17 19 21 1.4109 1.4359 1.3917 1.4511 1.9743 0.9719 1.5763 1.9509 1.8018 0.9809 1.865 0.9766 1.0063 0.9602 0.9816 0.9652 0.9737 1.7935 1.8584 0.9661 0.9666 0.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 4 1 1 1 6 5 12 6 6 11 8 8 13 12 7 7 8 3 7 7 14 9 9 15 1 1 1 1 1 1 3 5 5 5 6 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 9 9 10 16 11 14 14 13 15 15 20 8 17 17 16 14 19 19 15 21 21 107.8835 109.7828 108.5322 107.507 110.6405 112.3983 124.0139 111.3349 122.4084 104.7774 157.1337 162.8554 85.8527 94.0748 103.8858 96.8096 95.326 102.1983 161.6699 102.6008 100.0042 102.4066 163.2307 101.1654 103.0546 100.7159 95.4188 105.4639 118.7282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 16 5 10 16 5 10 7 9 14 7 9 14 18 20 18 18 20 18 4 7 1 4 7 1 -1 -1 -1 -2 -2 -2 168.638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5117 169.9719 174.8117 177.6631 179.425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 4 5 2 2 3 3 4 4 1 1 9 1 1 6 6 5 5 6 6 11 11 8 8 17 17 16 16 12 12 8 13 12 12 7 8 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 10 10 10 10 16 16 16 16 8 8 8 8 12 12 15 15 16 16 3 3 3 5 5 5 5 5 5 17 6 6 20 20 20 20 10 10 18 18 18 18 18 18 18 18 12 12 16 16 15 15 20 20 17 17 17 17 17 6 9 6 9 6 9 16 10 10 15 21 15 21 11 14 7 19 7 19 14 19 14 19 13 15 7 17 20 20 9 21 3 3 -59.3426 -177.6821 59.2402 161.4536 36.5429 43.2656 -81.6451 -76.9286 158.1608 -8.9288 -72.4796 61.7947 0.4907 -122.0302 -126.5404 110.9387 62.1428 -41.5113 76.6608 -28.1271 -8.8423 -113.6302 -118.2797 -16.4756 -14.2591 87.545 45.729 -57.2652 69.0958 -34.2861 58.045 -40.118 17.4911 128.4328 -63.7251 41.6791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 674.9418555074 21 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= 286 RedAO= T EigKep= 2.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 20 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00216 0.00418 0.00679 0.00868 0.01124 0.01379 0.01759 0.02217 0.02388 0.02651 0.03438 0.04009 0.04338 0.04597 0.04985 0.05399 0.05632 0.06066 0.06098 0.06474 0.07383 0.07649 0.08129 0.08820 0.09450 0.09543 0.09894 0.10208 0.10885 0.11068 0.11783 0.13191 0.14063 0.15433 0.16101 0.17164 0.18974 0.19299 0.20953 0.21626 0.32652 0.36487 0.39028 0.42475 0.45844 0.47462 0.49657 0.50882 0.51766 0.52220 0.52832 0.54286 0.54417 0.55546 0.55944 0.62790 -4.57406936e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.69283 2.75874 2.64277 2.73964 3.57414 1.83819 3.03161 3.74227 3.49233 1.85466 3.57071 1.84874 1.90449 1.82694 1.85457 1.83692 1.84064 3.50480 3.61592 1.83632 1.83649 1.81524 1.87860 1.91645 1.89869 1.87642 1.91339 1.97780 2.12146 1.92098 2.12352 1.84221 2.64175 2.80475 1.40836 1.64548 1.80738 1.66417 1.70931 1.78382 2.75146 1.79222 1.74160 1.79368 2.86184 1.74155 1.79810 1.79595 1.67834 1.84989 2.15357 2.88942 3.04818 2.91825 3.05610 3.10798 3.13121 -0.81122 -2.87482 1.25133 2.75851 0.59255 0.70849 -1.45747 -1.38777 2.72946 -0.62465 -1.04808 1.27294 -0.08648 -2.32901 -2.25921 1.78145 0.84576 -0.95292 1.47004 -0.35666 0.07008 -1.75662 -2.11922 -0.31256 -0.30141 1.50525 0.84539 -0.95487 1.12196 -0.68057 1.02881 -0.66880 0.33525 2.32087 -0.79126 1.05045 0.00005 0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00013 0.00011 0.00019 -0.00005 -0.00047 0.00003 0.00039 -0.00065 -0.00048 0.00003 0.00056 -0.00007 -0.00010 -0.00002 -0.00001 -0.00005 0.00002 0.00004 -0.00109 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00010 -0.00016 0.00007 -0.00008 -0.00017 0.00018 0.00019 -0.00047 -0.00006 -0.00004 0.00129 0.00009 0.00003 -0.00011 -0.00013 -0.00014 0.00027 -0.00035 0.00060 0.00019 -0.00038 -0.00043 -0.00009 0.00019 0.00053 0.00015 -0.00032 0.00035 -0.00041 -0.00000 -0.00052 0.00052 -0.00021 0.00037 0.00040 0.00055 -0.00016 0.00018 -0.00028 0.00005 -0.00009 0.00025 -0.00409 0.00127 0.00129 -0.00033 -0.00028 -0.00018 -0.00013 -0.00118 -0.00124 0.00012 0.00028 -0.00121 -0.00105 -0.00024 -0.00008 0.00005 0.00021 -0.00177 -0.00160 0.00208 0.00149 -0.00067 -0.00051 0.00074 0.00122 0.00348 0.00334 0.00003 0.00007 0.00001 -0.00009 -0.00057 0.00002 -0.00003 -0.00061 -0.00020 0.00002 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00012 -0.00053 0.00002 -0.00000 0.00000 -0.00007 -0.00006 -0.00005 0.00001 0.00009 0.00007 -0.00015 0.00009 -0.00008 -0.00012 0.00009 -0.00004 0.00047 0.00003 0.00005 -0.00003 -0.00010 0.00014 0.00021 -0.00023 0.00031 -0.00001 -0.00015 -0.00020 0.00002 0.00007 0.00005 -0.00001 -0.00022 0.00021 0.00014 -0.00007 -0.00005 0.00007 0.00031 0.00033 0.00043 0.00028 -0.00018 -0.00003 -0.00011 0.00003 -0.00024 -0.00010 -0.00245 0.00063 0.00051 -0.00009 0.00017 -0.00010 0.00016 -0.00032 -0.00039 -0.00004 -0.00002 -0.00048 -0.00047 -0.00028 -0.00022 -0.00025 -0.00019 -0.00079 -0.00090 0.00108 0.00082 -0.00048 -0.00044 0.00031 0.00024 0.00238 0.00222 -0.00009 0.00018 0.00020 -0.00014 -0.00104 0.00005 0.00036 -0.00127 -0.00069 0.00005 0.00081 -0.00007 -0.00010 -0.00002 -0.00001 -0.00002 0.00007 0.00015 -0.00162 0.00002 -0.00002 -0.00001 -0.00005 -0.00002 0.00005 -0.00014 0.00016 -0.00000 -0.00031 0.00028 0.00011 -0.00059 0.00002 -0.00008 0.00176 0.00012 0.00008 -0.00014 -0.00023 -0.00000 0.00048 -0.00058 0.00091 0.00018 -0.00052 -0.00063 -0.00007 0.00026 0.00058 0.00014 -0.00054 0.00056 -0.00026 -0.00008 -0.00058 0.00059 0.00011 0.00070 0.00083 0.00082 -0.00034 0.00015 -0.00040 0.00009 -0.00033 0.00016 -0.00655 0.00190 0.00180 -0.00042 -0.00011 -0.00028 0.00004 -0.00150 -0.00163 0.00008 0.00026 -0.00169 -0.00151 -0.00053 -0.00030 -0.00020 0.00003 -0.00256 -0.00250 0.00316 0.00231 -0.00115 -0.00095 0.00106 0.00146 0.00586 0.00555 2.69274 2.75892 2.64297 2.73950 3.57310 1.83824 3.03197 3.74100 3.49164 1.85471 3.57152 1.84867 1.90440 1.82693 1.85456 1.83689 1.84071 3.50495 3.61430 1.83633 1.83647 1.81524 1.87855 1.91643 1.89874 1.87628 1.91355 1.97780 2.12114 1.92126 2.12363 1.84162 2.64177 2.80467 1.41012 1.64560 1.80746 1.66403 1.70909 1.78382 2.75194 1.79164 1.74251 1.79387 2.86132 1.74092 1.79803 1.79621 1.67893 1.85003 2.15304 2.88998 3.04791 2.91817 3.05553 3.10856 3.13132 -0.81051 -2.87399 1.25215 2.75817 0.59270 0.70809 -1.45738 -1.38810 2.72961 -0.63119 -1.04618 1.27474 -0.08690 -2.32912 -2.25949 1.78149 0.84426 -0.95455 1.47012 -0.35641 0.06840 -1.75813 -2.11975 -0.31287 -0.30161 1.50528 0.84283 -0.95737 1.12512 -0.67827 1.02766 -0.66975 0.33631 2.32233 -0.78539 1.05600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000017 0.001701 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.608068e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 7 8 8 9 10 10 12 12 14 15 16 18 20 2 3 4 5 17 6 9 10 16 18 12 16 20 11 14 13 15 18 20 17 19 21 1.425 1.4599 1.3985 1.4498 1.8914 0.9727 1.6043 1.9803 1.8481 0.9814 1.8895 0.9783 1.0078 0.9668 0.9814 0.9721 0.974 1.8547 1.9135 0.9717 0.9718 0.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 5 12 6 6 11 8 8 13 12 7 7 8 3 7 7 14 9 9 15 1 1 1 1 1 1 3 5 5 5 6 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 9 9 10 16 11 14 14 13 15 15 20 8 17 17 16 14 19 19 15 21 21 107.6361 109.8045 108.787 107.5109 109.629 113.3196 121.5504 110.064 121.6686 105.5507 151.361 160.7006 80.6931 94.2791 103.5554 95.35 97.9364 102.2055 157.647 102.6867 99.7861 102.7705 163.9715 99.7835 103.0237 102.9006 96.1619 105.9909 123.3907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 16 5 10 16 5 7 9 14 7 9 18 20 18 18 20 4 7 1 4 7 -1 -1 -1 -2 -2 165.5515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.6477 167.2033 175.1018 178.0739 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 4 5 2 2 3 3 4 4 1 1 9 1 1 6 6 5 5 6 6 11 11 8 8 17 17 16 16 12 12 8 13 12 12 7 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 10 10 10 10 16 16 16 16 8 8 8 8 12 12 15 15 16 3 3 3 5 5 5 5 5 5 17 6 6 20 20 20 20 10 10 18 18 18 18 18 18 18 18 12 12 16 16 15 15 20 20 17 17 17 17 6 9 6 9 6 9 16 10 10 15 21 15 21 11 14 7 19 7 19 14 19 14 19 13 15 7 17 20 20 9 21 3 -46.4793 -164.715 71.6959 158.051 33.9507 40.5936 -83.5068 -79.5132 156.3864 -35.7896 -60.0505 72.9341 -4.9549 -133.4424 -129.4431 102.0694 48.4582 -54.5984 84.2269 -20.4353 4.0155 -100.6468 -121.4226 -17.9085 -17.2695 86.2446 48.4373 -54.7098 64.2835 -38.9939 58.9465 -38.3193 19.2084 132.9759 -45.3356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0226126549 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5201,-.2127,-.7607;-.9602,-.8944,-1.8619;-1.0889,1.1555,-.8234;-2.9083,-.2191,-.859;-1.0492,-.842,.4592;-1.1609,-.2551,1.2257;1.9476,1.2793,1.0173;2.0148,.8972,-1.1776;.4109,-1.4182,.6033;-.7977,1.2642,2.3944;-1.0308,1.8109,1.6402;2.0101,-.8506,-1.8284;1.0904,-.8613,-2.1211;.1773,1.1728,2.3268;1.9524,-1.2729,-.953;1.7661,1.7231,-.7195;.8029,1.7197,-.7939;1.9004,.8909,1.9167;1.8908,-.06,1.7437;1.3518,-1.7479,.7403;1.2679,-2.6778,.955; 0.000000 1.410919 0.000000 1.435893 2.301464 0.000000 1.391706 2.292753 2.280554 0.000000 1.451132 2.323355 2.374148 2.362563 0.000000 2.019050 3.159462 2.488714 2.720406 0.971888 0.000000 4.172764 4.633529 3.552984 5.417121 3.713815 3.472835 0.000000 3.728359 3.539526 3.134443 5.058052 3.884825 4.145897 2.228893 0.000000 2.653772 2.869110 3.302855 3.820132 1.576324 2.052044 3.131963 3.332432 0.000000 3.557789 4.775148 3.232809 4.152034 2.871367 1.950911 3.071451 4.561177 3.444465 0.000000 3.177875 4.425869 2.549993 3.727188 2.904041 2.111198 3.089003 4.248620 3.685273 0.960244 0.000000 3.742890 2.970842 3.825994 5.052653 3.820064 4.442745 3.555051 1.865036 2.965340 5.494481 5.325687 0.000000 3.014290 2.067192 3.240473 4.242026 3.352054 4.078868 3.894403 2.199301 2.862611 5.336023 5.078210 0.965229 0.000000 3.785875 4.807453 3.395131 4.648328 3.008593 2.245397 2.204591 3.966466 3.120586 0.981625 1.529078 4.971840 4.975433 0.000000 3.635760 3.074488 3.893960 4.974457 3.345064 3.933860 3.224214 2.182556 2.195313 5.020500 5.013422 0.973688 1.508940 4.459730 0.000000 3.814171 3.948240 2.912713 5.063730 3.986884 4.032936 1.801801 0.976592 3.668009 4.059660 3.660493 2.813003 3.016612 3.479548 3.010816 0.000000 3.021845 3.329046 1.974348 4.187609 3.400440 3.440205 2.187369 1.514084 3.457233 3.596491 3.048880 3.022305 2.916495 3.229362 3.209729 0.966081 0.000000 4.481771 5.064416 4.063770 5.662187 3.718594 3.341033 0.980861 3.096456 3.045598 2.765434 3.084667 4.131747 4.475565 1.793547 3.594466 2.767776 3.039542 0.000000 4.234290 4.671688 4.116544 5.461718 3.302296 3.101467 1.524702 3.076663 2.309785 3.066779 3.470882 3.660572 4.027378 2.189939 2.957578 3.043492 3.284873 0.966600 0.000000 3.585711 3.584012 4.102644 4.800335 2.581586 2.962769 3.097692 3.333812 1.006336 4.053385 4.376357 2.799434 3.006978 3.525216 1.858352 3.788218 3.831374 2.940850 2.036291 0.000000 4.097890 4.009964 4.838457 5.174556 2.997464 3.441188 4.015454 4.229163 1.563490 4.677396 5.089411 3.411286 3.576792 4.230589 2.466281 4.734927 4.755253 3.749714 2.804018 0.957968 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6687,.0122,-.0036;-1.7227,-1.3961,.0644;-1.0972,.3708,-1.2711;-2.9576,.5355,.0375;-.8407,.4952,1.0858;-.5361,1.4035,.9225;2.407,.5555,-.7144;1.5067,-1.3703,-1.3842;.4424,-.2768,1.5783;.5036,2.8283,.0887;.068,2.573,-.7281;.9671,-2.6422,-.1314;.0187,-2.4777,-.2025;1.3379,2.3112,.0823;1.2102,-2.1107,.6474;1.5982,-.5416,-1.8928;.7015,-.1829,-1.8679;2.6747,1.1161,.0446;2.4492,.57,.8096;1.2936,-.7215,1.8789;1.1639,-.9205,2.8069; 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0.000000 1.424987 0.000000 1.459861 2.328585 0.000000 1.398494 2.310144 2.305552 0.000000 1.449752 2.337307 2.378008 2.379654 0.000000 2.003893 3.157480 2.447046 2.742063 0.972728 0.000000 4.115656 4.477854 3.447475 5.399046 3.747575 3.545715 0.000000 3.674330 3.337302 3.118097 4.988133 3.937304 4.234078 2.273006 0.000000 2.667870 2.862840 3.327482 3.850247 1.604261 2.087241 3.169392 3.424981 0.000000 3.428833 4.638185 2.942338 4.082336 2.872136 1.980322 3.096857 4.547955 3.506216 0.000000 2.904997 4.117948 2.131278 3.534673 2.776269 2.058418 3.072850 4.114005 3.612134 0.966776 0.000000 3.702883 2.808974 3.876287 4.978621 3.831334 4.480354 3.563250 1.889536 2.996839 5.478517 5.156709 0.000000 2.943445 1.881427 3.292825 4.127204 3.309644 4.057800 3.871819 2.204029 2.847392 5.251589 4.838349 0.972054 0.000000 3.682159 4.679271 3.154963 4.600125 3.016408 2.274826 2.240891 3.995665 3.181858 0.981394 1.530541 4.990062 4.929555 0.000000 3.651856 2.991175 3.967181 4.975504 3.405771 4.016671 3.247231 2.242166 2.256326 5.072904 4.915164 0.974025 1.514581 4.530397 0.000000 3.736363 3.736417 2.838027 4.983091 4.021670 4.106699 1.848060 0.978313 3.740910 4.015423 3.529331 2.831395 3.009376 3.478437 3.059691 0.000000 2.932221 3.119143 1.891355 4.094178 3.420990 3.497153 2.229365 1.523696 3.519235 3.512111 2.869504 3.037681 2.900365 3.193282 3.262911 0.971736 0.000000 4.392906 4.900084 3.914171 5.626067 3.708672 3.368130 0.981441 3.136967 3.031906 2.820035 3.103868 4.120129 4.420086 1.854658 3.594148 2.807002 3.060275 0.000000 4.134425 4.501706 3.977195 5.411947 3.274173 3.113320 1.528908 3.108339 2.268201 3.142980 3.456028 3.626407 3.944164 2.277943 2.934315 3.070785 3.288502 0.971829 0.000000 3.589624 3.562717 4.101449 4.825513 2.609037 2.993121 3.095001 3.413866 1.007813 4.111216 4.299353 2.838572 3.007527 3.578683 1.913463 3.840613 3.872402 2.893740 1.967841 0.000000 4.172537 4.116183 4.883915 5.272651 3.053170 3.460410 3.983381 4.334871 1.572197 4.718869 5.010016 3.515801 3.660295 4.249108 2.570445 4.798497 4.814728 3.651459 2.691648 0.960586 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6214,-.0894,.0358;-1.4792,-1.5056,-.0346;-1.0668,.4723,-1.1922;-2.9776,.2491,.0783;-.8719,.3989,1.1766;-.6616,1.3414,1.0591;2.3395,.7281,-.7267;1.5159,-1.2503,-1.4844;.4985,-.2927,1.6427;.1939,2.8194,.0565;-.255,2.3737,-.6746;1.1128,-2.5755,-.1992;.1525,-2.4252,-.2121;1.0847,2.4075,.0648;1.3879,-2.0816,.594;1.5275,-.3913,-1.9526;.608,-.0886,-1.8689;2.5539,1.2757,.0591;2.3688,.6761,.8011;1.4067,-.6618,1.8766;1.3968,-.8069,2.8261; 0.9469601 0.7526519 0.6080051 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 4.87791159e-01 -3.32862148e-01 8.24229876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000649752 -0.002596944 0.002907511 0.006608406 -0.004203821 -0.006093900 0.005382165 0.008822126 0.002326158 -0.008951002 -0.000165868 -0.000396978 0.002401560 -0.000591952 0.002235692 -0.001122100 0.000286910 0.000435915 0.001301065 0.001094982 -0.001794187 0.001469818 -0.001557482 -0.002210885 -0.004259184 0.000188852 -0.000430384 -0.001755482 -0.001804479 0.002322557 -0.001595785 0.002409148 -0.003415269 0.002901117 0.002152959 -0.000647799 -0.005591255 -0.000818519 -0.002038614 0.002159673 0.000494651 0.000630693 0.000335592 -0.002124187 0.002504010 0.002277282 0.001654364 0.001900342 -0.005939523 0.000117605 -0.001213443 -0.000456608 0.001598307 0.002816400 0.000610653 -0.004560698 -0.000943771 0.004751048 0.002221075 0.000053134 0.000122312 -0.002617029 0.001052817 0.008951002 0.003000668 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.056053532217 -783.056054643564 -0.000001111347 -783.056054641805 0.000000001759 -783.056054658253 -0.000000016448 -783.056054658597 -0.000000000344 -783.056054658622 -0.000000000025 -783.056054659 6 7.806800954218e+02 -3.229291884999e+03 9.873266270928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT13383.900S Wed Jun 28 09:05:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.019758 -0.482160 -0.516818 -0.392957 -0.911496 0.352874 0.376562 0.346958 0.467274 -0.653605 0.257548 -0.649912 0.287676 0.412730 0.364214 -0.663100 0.285347 -0.695555 0.316061 -0.794583 0.273187 -1.00000 -24.50556 -24.50454 -24.48947 -19.01792 -18.99518 -18.99051 -18.98985 -18.98900 -18.97878 -6.71301 -1.05297 -1.01372 -1.00529 -0.90847 -0.88918 -0.88583 -0.87771 -0.86962 -0.86163 -0.43588 -0.43161 -0.40253 -0.40179 -0.39809 -0.39509 -0.37993 -0.35645 -0.35423 -0.31152 -0.29536 -0.28776 -0.28013 -0.27145 -0.26609 -0.26362 -0.26069 -0.24345 -0.23895 -0.22535 -0.21815 -0.21413 -0.19441 -0.19183 -0.18658 -0.18132 -0.17741 0.10748 0.13639 0.14656 0.14770 0.17839 0.19512 0.20396 0.21583 0.22386 0.24810 0.25671 0.26042 0.26318 0.26831 0.27627 0.28041 0.29510 0.30113 0.30373 0.31776 0.32897 0.34119 0.34189 0.34448 0.35165 0.35777 0.36575 0.37197 0.37439 0.37880 0.38113 0.39139 0.39331 0.40131 0.41306 0.41744 0.41984 0.42998 0.44156 0.45266 0.45380 0.46230 0.46834 0.49633 0.52074 0.52988 0.54174 0.54462 0.57109 0.57354 0.60144 0.60319 0.62240 0.62982 0.64374 0.64961 0.65718 0.66404 0.67953 0.69362 0.70072 0.71817 0.73016 0.73809 0.75334 0.75895 0.77076 0.78679 0.80495 0.89806 1.05552 1.06965 1.08636 1.10902 1.11087 1.11550 1.12515 1.12631 1.14172 1.15291 1.16074 1.16460 1.18630 1.19163 1.19547 1.22281 1.24285 1.25818 1.30869 1.33496 1.38871 1.38991 1.39601 1.40760 1.41909 1.42819 1.44636 1.46354 1.48774 1.49073 1.50361 1.50985 1.52010 1.53333 1.53568 1.53773 1.54290 1.55708 1.55927 1.56500 1.58537 1.60304 1.60856 1.62968 1.63802 1.64698 1.66849 1.69449 1.70030 1.71763 1.74818 1.78742 1.79056 1.84300 1.86046 1.86633 1.90172 1.91752 1.93480 1.97581 2.09956 2.15403 2.19119 2.21183 2.24782 2.30334 2.32923 2.35018 2.35817 2.36650 2.40942 2.41936 2.42320 2.47489 2.48564 2.51959 2.59749 2.63746 2.69396 2.73721 2.75749 2.80419 2.82303 2.85767 2.87962 2.88571 2.91872 2.94950 3.18158 3.23053 3.23454 3.24627 3.25082 3.26759 3.27158 3.28550 3.29393 3.29845 3.31410 3.34312 3.37640 3.42117 3.47257 3.48134 3.49586 3.50785 3.65959 3.79847 3.83813 3.84842 3.87095 3.88271 3.93233 3.94924 3.95230 3.97205 3.98105 3.99162 4.01389 4.02242 4.03523 4.04149 4.04867 4.05576 4.06940 4.09085 4.11356 4.23218 4.35626 4.37426 4.49710 4.78460 4.80054 5.13785 5.14919 5.15323 5.16519 5.19355 5.24046 5.41967 5.47671 5.51624 5.53906 5.56030 5.63095 5.71663 5.77841 5.78627 5.80661 5.81323 5.82188 6.45741 6.46710 6.48897 6.54130 6.56693 6.60088 6.62343 6.74506 6.78412 14.68919 50.01764 50.02844 50.04080 50.05006 50.07293 50.10316 66.97472 66.99206 66.99597 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 B F F F O H H H H O H O H H H O H O H O H 1.011564 -0.492123 -0.519078 -0.378186 -0.875316 0.329967 0.360872 0.340499 0.455530 -0.638432 0.265182 -0.642160 0.291476 0.393338 0.345022 -0.671053 0.291530 -0.689575 0.328634 -0.781382 0.273691 -1.00000 4.08565848e-01 -4.13046880e-01 1.03836880e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0385 -1.0499 2.6393 3.0243 -92.6202 -86.6686 -65.1397 -1.7499 6.5165 -4.1862 -11.1440 -5.1925 16.3365 -1.7499 6.5165 -4.1862 -1.3025 -15.8464 33.7210 -23.7408 -10.7178 7.4002 -2.6413 -3.1633 -1.8966 -4.6044 -1307.7676 -1119.6826 -453.3106 -39.6160 23.5315 23.5724 -22.6646 71.3105 -31.4672 -363.9629 -273.5753 -209.1553 -8.3591 10.6031 2.3492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0560547 9.324E-9 3.609E-5 -7.6836619,10.1798676,-2.4962057,-4.5219313,-0.2703188,-6.7391193 C01 [X(B1F3H11O6)] 0.4359588 -1.0683184 0.290481 0.000035826 -0.000014402 0.000103931 0.000016700 -0.000018976 -0.000036991 -0.000003530 0.000025445 0.000024533 0.000000063 0.000000714 -0.000017731 -0.000113762 0.000032011 -0.000086457 0.000104387 -0.000033576 0.000027139 0.000003163 -0.000009397 -0.000022198 0.000030745 0.000053882 0.000070947 0.000030066 0.000004157 0.000036829 -0.000007711 -0.000008856 -0.000037163 0.000009615 0.000030845 0.000027653 -0.000020433 -0.000020103 -0.000025451 0.000014464 -0.000000343 -0.000000851 -0.000036367 0.000000529 0.000004301 -0.000036800 -0.000026771 0.000035701 -0.000043147 -0.000024361 0.000011389 -0.000000875 -0.000016832 -0.000069069 0.000024575 -0.000014860 -0.000000541 0.000000862 0.000014245 -0.000003708 -0.000017252 0.000024199 -0.000022167 0.000009409 0.000002451 -0.000020094 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4837,-.1693,-.7074;-.8377,-.7468,-1.8387;-1.061,1.2254,-.6209;-2.8692,-.1781,-.8972;-1.063,-.8804,.4839;-1.195,-.3224,1.2697;1.9718,1.2523,1.0181;1.9824,.9314,-1.2321;.4173,-1.4818,.6272;-.8411,1.324,2.3115;-1.0339,1.7216,1.4516;1.9692,-.8515,-1.8578;1.0241,-.8609,-2.0846;.1336,1.2105,2.2991;1.9777,-1.2979,-.9921;1.7268,1.7416,-.7471;.7563,1.7211,-.791;1.9053,.8317,1.9023;1.8826,-.117,1.6924;1.3729,-1.7732,.7599;1.3318,-2.6789,1.0774; Gaussian 16 GINC-CIBELES2-338 LAMSABHI Optimization acidity/ CONF35 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4837,-.1693,-.7074;-.8377,-.7468,-1.8387;-1.061,1.2254,-.6209;-2.8692,-.1781,-.8972;-1.063,-.8804,.4839;-1.195,-.3224,1.2697;1.9718,1.2523,1.0181;1.9824,.9314,-1.2321;.4173,-1.4818,.6272;-.8411,1.324,2.3115;-1.0339,1.7216,1.4516;1.9692,-.8515,-1.8578;1.0241,-.8609,-2.0846;.1336,1.2105,2.2991;1.9777,-1.2979,-.9921;1.7268,1.7416,-.7471;.7563,1.7211,-.791;1.9053,.8317,1.9023;1.8826,-.117,1.6924;1.3729,-1.7732,.7599;1.3318,-2.6789,1.0774; Optimization acidity/ CONF35 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 11 19 19 19 16 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 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 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 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/acidity/gas/CONF35/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 7 8 8 9 10 10 12 12 14 15 16 18 20 2 3 4 5 17 6 9 10 16 18 12 16 20 11 14 13 15 18 20 17 19 21 1.425 1.4599 1.3985 1.4498 1.8914 0.9727 1.6043 1.9803 1.8481 0.9814 1.8895 0.9783 1.0078 0.9668 0.9814 0.9721 0.974 1.8547 1.9135 0.9717 0.9718 0.9606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 4 1 1 1 6 5 12 6 6 11 8 8 13 12 7 7 8 3 7 7 14 9 9 15 1 1 1 1 1 1 3 5 5 5 6 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 9 9 10 16 11 14 14 13 15 15 20 8 17 17 16 14 19 19 15 21 21 107.6361 109.8045 108.787 107.5109 109.629 113.3196 121.5504 110.064 121.6686 105.5507 151.361 160.7006 80.6931 94.2791 103.5554 95.35 97.9364 102.2055 157.647 102.6867 99.7861 102.7705 163.9715 99.7835 103.0237 102.9006 96.1619 105.9909 123.3907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 16 5 10 16 5 10 7 9 14 7 9 14 18 20 18 18 20 18 4 7 1 4 7 1 -1 -1 -1 -2 -2 -2 165.5515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6477 167.2033 175.1018 178.0739 179.4051 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 4 5 2 2 3 3 4 4 1 1 9 1 1 6 6 5 5 6 6 11 11 8 8 17 17 16 16 12 12 8 13 12 12 7 8 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 10 10 10 10 16 16 16 16 8 8 8 8 12 12 15 15 16 16 3 3 3 5 5 5 5 5 5 17 6 6 20 20 20 20 10 10 18 18 18 18 18 18 18 18 12 12 16 16 15 15 20 20 17 17 17 17 17 6 9 6 9 6 9 16 10 10 15 21 15 21 11 14 7 19 7 19 14 19 14 19 13 15 7 17 20 20 9 21 3 3 -46.4793 -164.715 71.6959 158.051 33.9507 40.5936 -83.5068 -79.5132 156.3864 -35.7896 -60.0505 72.9341 -4.9549 -133.4424 -129.4431 102.0694 48.4582 -54.5984 84.2269 -20.4353 4.0155 -100.6468 -121.4226 -17.9085 -17.2695 86.2446 48.4373 -54.7098 64.2835 -38.9939 58.9465 -38.3193 19.2084 132.9759 -45.3356 60.1864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00067 0.00111 0.00187 0.00252 0.00326 0.00373 0.00414 0.00503 0.00795 0.00842 0.00942 0.00956 0.01134 0.01211 0.01386 0.01510 0.01675 0.01908 0.01972 0.02109 0.02199 0.02373 0.02551 0.02694 0.03016 0.03396 0.03680 0.04159 0.04979 0.06946 0.07625 0.08223 0.08364 0.09015 0.10116 0.10809 0.11627 0.13341 0.14061 0.15229 0.21707 0.22054 0.25463 0.28435 0.37921 0.39091 0.44917 0.46305 0.47295 0.48404 0.49087 0.49305 0.49687 0.49972 0.51791 0.54442 Angle between quadratic step and forces= 73.29 degrees. 1 2 3 0.00191689 0.00001489 0.00000000 0.00001821 0.00000551 0.00000551 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.69283 2.75874 2.64277 2.73964 3.57414 1.83819 3.03161 3.74227 3.49233 1.85466 3.57071 1.84874 1.90449 1.82694 1.85457 1.83692 1.84064 3.50480 3.61592 1.83632 1.83649 1.81524 1.87860 1.91645 1.89869 1.87642 1.91339 1.97780 2.12146 1.92098 2.12352 1.84221 2.64175 2.80475 1.40836 1.64548 1.80738 1.66417 1.70931 1.78382 2.75146 1.79222 1.74160 1.79368 2.86184 1.74155 1.79810 1.79595 1.67834 1.84989 2.15357 2.88942 3.04818 2.91825 3.05610 3.10798 3.13121 -0.81122 -2.87482 1.25133 2.75851 0.59255 0.70849 -1.45747 -1.38777 2.72946 -0.62465 -1.04808 1.27294 -0.08648 -2.32901 -2.25921 1.78145 0.84576 -0.95292 1.47004 -0.35666 0.07008 -1.75662 -2.11922 -0.31256 -0.30141 1.50525 0.84539 -0.95487 1.12196 -0.68057 1.02881 -0.66880 0.33525 2.32087 -0.79126 1.05045 0.00005 0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00014 0.00002 -0.00039 -0.00320 0.00012 0.00010 -0.00434 -0.00203 0.00011 0.00366 -0.00025 -0.00002 -0.00004 -0.00006 -0.00009 0.00018 0.00080 -0.00448 0.00008 -0.00007 -0.00001 -0.00011 -0.00039 0.00018 -0.00004 0.00014 0.00020 -0.00310 0.00042 -0.00004 -0.00277 0.00376 -0.00198 0.00287 -0.00019 0.00009 -0.00127 -0.00117 -0.00021 0.00274 -0.00122 0.00237 0.00031 0.00084 -0.00075 -0.00006 -0.00010 0.00023 0.00012 -0.00362 0.00156 -0.00028 -0.00082 -0.00055 0.00036 0.00054 0.00326 0.00380 0.00349 -0.00441 -0.00074 -0.00445 -0.00079 -0.00463 -0.00097 -0.02488 0.00652 0.00466 -0.00164 0.00224 0.00048 0.00436 -0.00432 -0.00454 -0.00207 -0.00176 -0.00482 -0.00451 -0.00286 -0.00292 -0.00211 -0.00216 -0.00623 -0.00566 0.00897 0.00671 -0.00355 -0.00193 0.00332 0.00218 0.02246 0.02192 0.00034 0.00014 0.00002 -0.00039 -0.00320 0.00012 0.00010 -0.00434 -0.00203 0.00011 0.00366 -0.00025 -0.00001 -0.00004 -0.00006 -0.00009 0.00018 0.00080 -0.00448 0.00007 -0.00007 -0.00001 -0.00011 -0.00039 0.00018 -0.00004 0.00013 0.00021 -0.00311 0.00041 -0.00005 -0.00277 0.00375 -0.00199 0.00286 -0.00018 0.00009 -0.00127 -0.00118 -0.00021 0.00273 -0.00123 0.00236 0.00031 0.00081 -0.00075 -0.00006 -0.00010 0.00023 0.00012 -0.00362 0.00154 -0.00027 -0.00081 -0.00056 0.00036 0.00054 0.00326 0.00379 0.00348 -0.00441 -0.00075 -0.00446 -0.00079 -0.00463 -0.00097 -0.02488 0.00652 0.00466 -0.00164 0.00224 0.00048 0.00436 -0.00432 -0.00454 -0.00207 -0.00176 -0.00482 -0.00451 -0.00286 -0.00292 -0.00211 -0.00216 -0.00623 -0.00566 0.00896 0.00672 -0.00355 -0.00192 0.00332 0.00218 0.02247 0.02192 2.69318 2.75887 2.64280 2.73925 3.57094 1.83831 3.03171 3.73792 3.49030 1.85477 3.57437 1.84850 1.90448 1.82690 1.85451 1.83682 1.84082 3.50560 3.61144 1.83639 1.83642 1.81524 1.87849 1.91606 1.89887 1.87638 1.91352 1.97801 2.11834 1.92139 2.12347 1.83943 2.64550 2.80276 1.41122 1.64530 1.80747 1.66290 1.70814 1.78361 2.75419 1.79099 1.74395 1.79400 2.86265 1.74080 1.79804 1.79586 1.67857 1.85001 2.14996 2.89096 3.04790 2.91743 3.05554 3.10833 3.13175 -0.80796 -2.87103 1.25481 2.75410 0.59180 0.70403 -1.45826 -1.39240 2.72849 -0.64952 -1.04156 1.27760 -0.08812 -2.32677 -2.25872 1.78581 0.84144 -0.95747 1.46796 -0.35843 0.06526 -1.76113 -2.12208 -0.31548 -0.30352 1.50309 0.83916 -0.96052 1.13092 -0.67385 1.02526 -0.67072 0.33857 2.32305 -0.76879 1.07237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000017 0.005298 0.001921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.142696e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 678.2520386617 21 21 21 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) -0.0229308358 0.000000 1.424987 0.000000 1.459861 2.328585 0.000000 1.398494 2.310144 2.305552 0.000000 1.449752 2.337307 2.378008 2.379654 0.000000 2.003893 3.157480 2.447046 2.742063 0.972728 0.000000 4.115656 4.477854 3.447475 5.399046 3.747575 3.545715 0.000000 3.674330 3.337302 3.118097 4.988133 3.937304 4.234078 2.273006 0.000000 2.667870 2.862840 3.327482 3.850247 1.604261 2.087241 3.169392 3.424981 0.000000 3.428833 4.638185 2.942338 4.082336 2.872136 1.980322 3.096857 4.547955 3.506216 0.000000 2.904997 4.117948 2.131278 3.534673 2.776269 2.058418 3.072850 4.114005 3.612134 0.966776 0.000000 3.702883 2.808974 3.876287 4.978621 3.831334 4.480354 3.563250 1.889536 2.996839 5.478517 5.156709 0.000000 2.943445 1.881427 3.292825 4.127204 3.309644 4.057800 3.871819 2.204029 2.847392 5.251589 4.838349 0.972054 0.000000 3.682159 4.679271 3.154963 4.600125 3.016408 2.274826 2.240891 3.995665 3.181858 0.981394 1.530541 4.990062 4.929555 0.000000 3.651856 2.991175 3.967181 4.975504 3.405771 4.016671 3.247231 2.242166 2.256326 5.072904 4.915164 0.974025 1.514581 4.530397 0.000000 3.736363 3.736417 2.838027 4.983091 4.021670 4.106699 1.848060 0.978313 3.740910 4.015423 3.529331 2.831395 3.009376 3.478437 3.059691 0.000000 2.932221 3.119143 1.891355 4.094178 3.420990 3.497153 2.229365 1.523696 3.519235 3.512111 2.869504 3.037681 2.900365 3.193282 3.262911 0.971736 0.000000 4.392906 4.900084 3.914171 5.626067 3.708672 3.368130 0.981441 3.136967 3.031906 2.820035 3.103868 4.120129 4.420086 1.854658 3.594148 2.807002 3.060275 0.000000 4.134425 4.501706 3.977195 5.411947 3.274173 3.113320 1.528908 3.108339 2.268201 3.142980 3.456028 3.626407 3.944164 2.277943 2.934315 3.070785 3.288502 0.971829 0.000000 3.589624 3.562717 4.101449 4.825513 2.609037 2.993121 3.095001 3.413866 1.007813 4.111216 4.299353 2.838572 3.007527 3.578683 1.913463 3.840613 3.872402 2.893740 1.967841 0.000000 4.172537 4.116183 4.883915 5.272651 3.053170 3.460410 3.983381 4.334871 1.572197 4.718869 5.010016 3.515801 3.660295 4.249108 2.570445 4.798497 4.814728 3.651459 2.691648 0.960586 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6214,-.0894,.0358;-1.4792,-1.5056,-.0346;-1.0668,.4723,-1.1922;-2.9776,.2491,.0783;-.8719,.3989,1.1766;-.6616,1.3414,1.0591;2.3395,.7281,-.7267;1.5159,-1.2503,-1.4844;.4985,-.2927,1.6427;.1939,2.8194,.0565;-.255,2.3737,-.6746;1.1128,-2.5755,-.1992;.1525,-2.4252,-.2121;1.0847,2.4075,.0648;1.3879,-2.0816,.594;1.5275,-.3913,-1.9526;.608,-.0886,-1.8689;2.5539,1.2757,.0591;2.3688,.6761,.8011;1.4067,-.6618,1.8766;1.3968,-.8069,2.8261; 0.9469601 0.7526519 0.6080051 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056054658631 -783.056054659 1 7.806800991458e+02 -3.229291905397e+03 9.873266437670e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.44D+01 1.35D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.88D+00 2.45D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.27D-02 1.75D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.65D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.63D-07 4.97D-05. 46 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.04D-10 1.56D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.85D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.58D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.116 -0.662 71.068 0.805 -1.064 66.688 82.788 -0.884 82.673 1.716 -1.123 81.336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6020.800S Wed Jun 28 09:19:27 2023 -24.50556 -24.50454 -24.48947 -19.01792 -18.99518 -18.99051 -18.98985 -18.98900 -18.97878 -6.71301 -1.05297 -1.01372 -1.00529 -0.90847 -0.88918 -0.88583 -0.87771 -0.86962 -0.86163 -0.43588 -0.43161 -0.40253 -0.40179 -0.39809 -0.39509 -0.37993 -0.35645 -0.35423 -0.31152 -0.29536 -0.28776 -0.28013 -0.27145 -0.26609 -0.26362 -0.26069 -0.24345 -0.23895 -0.22535 -0.21815 -0.21413 -0.19441 -0.19183 -0.18658 -0.18132 -0.17741 0.10748 0.13639 0.14656 0.14770 0.17839 0.19512 0.20396 0.21583 0.22386 0.24810 0.25671 0.26042 0.26318 0.26831 0.27627 0.28041 0.29510 0.30113 0.30373 0.31776 0.32897 0.34119 0.34189 0.34448 0.35165 0.35777 0.36575 0.37197 0.37439 0.37880 0.38113 0.39139 0.39331 0.40131 0.41306 0.41744 0.41984 0.42998 0.44156 0.45266 0.45380 0.46230 0.46834 0.49633 0.52074 0.52988 0.54174 0.54462 0.57109 0.57354 0.60144 0.60319 0.62240 0.62982 0.64374 0.64961 0.65718 0.66404 0.67953 0.69362 0.70072 0.71817 0.73016 0.73809 0.75334 0.75895 0.77076 0.78679 0.80495 0.89806 1.05552 1.06965 1.08636 1.10902 1.11087 1.11550 1.12515 1.12631 1.14172 1.15291 1.16074 1.16460 1.18630 1.19163 1.19547 1.22281 1.24285 1.25818 1.30869 1.33496 1.38871 1.38991 1.39601 1.40760 1.41909 1.42819 1.44636 1.46354 1.48774 1.49073 1.50361 1.50985 1.52010 1.53333 1.53568 1.53773 1.54290 1.55708 1.55927 1.56500 1.58537 1.60304 1.60856 1.62968 1.63802 1.64698 1.66849 1.69449 1.70030 1.71763 1.74818 1.78742 1.79056 1.84300 1.86046 1.86633 1.90172 1.91752 1.93480 1.97581 2.09956 2.15403 2.19119 2.21183 2.24782 2.30334 2.32923 2.35018 2.35817 2.36650 2.40942 2.41936 2.42320 2.47489 2.48564 2.51959 2.59749 2.63746 2.69396 2.73721 2.75749 2.80419 2.82303 2.85767 2.87962 2.88571 2.91872 2.94950 3.18158 3.23053 3.23454 3.24627 3.25082 3.26759 3.27158 3.28550 3.29393 3.29845 3.31410 3.34312 3.37640 3.42117 3.47257 3.48134 3.49586 3.50785 3.65959 3.79847 3.83813 3.84842 3.87095 3.88271 3.93233 3.94924 3.95230 3.97205 3.98105 3.99162 4.01389 4.02242 4.03523 4.04149 4.04867 4.05576 4.06940 4.09085 4.11356 4.23218 4.35626 4.37426 4.49710 4.78460 4.80054 5.13785 5.14919 5.15323 5.16519 5.19355 5.24046 5.41967 5.47671 5.51624 5.53906 5.56030 5.63095 5.71663 5.77841 5.78627 5.80661 5.81323 5.82188 6.45741 6.46710 6.48897 6.54130 6.56693 6.60088 6.62343 6.74506 6.78412 14.68919 50.01764 50.02844 50.04080 50.05006 50.07293 50.10316 66.97472 66.99206 66.99597 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 B F F F O H H H H O H O H H H O H O H O H 1.011565 -0.492123 -0.519078 -0.378186 -0.875316 0.329967 0.360872 0.340499 0.455530 -0.638432 0.265182 -0.642160 0.291476 0.393338 0.345022 -0.671053 0.291530 -0.689575 0.328634 -0.781382 0.273691 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.011565 -0.492123 -0.519078 -0.378186 -0.545349 0.020088 -0.005661 -0.039025 -0.000069 -0.052161 -1.00000 4.08565416e-01 -4.13046751e-01 1.03836873e+00 7.11158501e+01 -6.62486665e-01 7.10678453e+01 8.05256427e-01 -1.06443736e+00 6.66876939e+01 -7.5545 -5.1461 -0.0013 -0.0008 0.0009 3.9110 59.1794 65.6333 69.6945 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 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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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4837,-.1693,-.7074;-.8377,-.7468,-1.8387;-1.061,1.2254,-.6209;-2.8692,-.1781,-.8972;-1.063,-.8804,.4839;-1.195,-.3224,1.2697;1.9718,1.2523,1.0181;1.9824,.9314,-1.2321;.4173,-1.4818,.6272;-.8411,1.324,2.3115;-1.0339,1.7216,1.4516;1.9692,-.8515,-1.8578;1.0241,-.8609,-2.0846;.1336,1.2105,2.2991;1.9777,-1.2979,-.9921;1.7268,1.7416,-.7471;.7563,1.7211,-.791;1.9053,.8317,1.9023;1.8826,-.117,1.6924;1.3729,-1.7732,.7599;1.3318,-2.6789,1.0774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF35 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 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 678.2520386617 21 21 21 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) -0.0229308358 0.000000 1.424987 0.000000 1.459861 2.328585 0.000000 1.398494 2.310144 2.305552 0.000000 1.449752 2.337307 2.378008 2.379654 0.000000 2.003893 3.157480 2.447046 2.742063 0.972728 0.000000 4.115656 4.477854 3.447475 5.399046 3.747575 3.545715 0.000000 3.674330 3.337302 3.118097 4.988133 3.937304 4.234078 2.273006 0.000000 2.667870 2.862840 3.327482 3.850247 1.604261 2.087241 3.169392 3.424981 0.000000 3.428833 4.638185 2.942338 4.082336 2.872136 1.980322 3.096857 4.547955 3.506216 0.000000 2.904997 4.117948 2.131278 3.534673 2.776269 2.058418 3.072850 4.114005 3.612134 0.966776 0.000000 3.702883 2.808974 3.876287 4.978621 3.831334 4.480354 3.563250 1.889536 2.996839 5.478517 5.156709 0.000000 2.943445 1.881427 3.292825 4.127204 3.309644 4.057800 3.871819 2.204029 2.847392 5.251589 4.838349 0.972054 0.000000 3.682159 4.679271 3.154963 4.600125 3.016408 2.274826 2.240891 3.995665 3.181858 0.981394 1.530541 4.990062 4.929555 0.000000 3.651856 2.991175 3.967181 4.975504 3.405771 4.016671 3.247231 2.242166 2.256326 5.072904 4.915164 0.974025 1.514581 4.530397 0.000000 3.736363 3.736417 2.838027 4.983091 4.021670 4.106699 1.848060 0.978313 3.740910 4.015423 3.529331 2.831395 3.009376 3.478437 3.059691 0.000000 2.932221 3.119143 1.891355 4.094178 3.420990 3.497153 2.229365 1.523696 3.519235 3.512111 2.869504 3.037681 2.900365 3.193282 3.262911 0.971736 0.000000 4.392906 4.900084 3.914171 5.626067 3.708672 3.368130 0.981441 3.136967 3.031906 2.820035 3.103868 4.120129 4.420086 1.854658 3.594148 2.807002 3.060275 0.000000 4.134425 4.501706 3.977195 5.411947 3.274173 3.113320 1.528908 3.108339 2.268201 3.142980 3.456028 3.626407 3.944164 2.277943 2.934315 3.070785 3.288502 0.971829 0.000000 3.589624 3.562717 4.101449 4.825513 2.609037 2.993121 3.095001 3.413866 1.007813 4.111216 4.299353 2.838572 3.007527 3.578683 1.913463 3.840613 3.872402 2.893740 1.967841 0.000000 4.172537 4.116183 4.883915 5.272651 3.053170 3.460410 3.983381 4.334871 1.572197 4.718869 5.010016 3.515801 3.660295 4.249108 2.570445 4.798497 4.814728 3.651459 2.691648 0.960586 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6214,-.0894,.0358;-1.4792,-1.5056,-.0346;-1.0668,.4723,-1.1922;-2.9776,.2491,.0783;-.8719,.3989,1.1766;-.6616,1.3414,1.0591;2.3395,.7281,-.7267;1.5159,-1.2503,-1.4844;.4985,-.2927,1.6427;.1939,2.8194,.0565;-.255,2.3737,-.6746;1.1128,-2.5755,-.1992;.1525,-2.4252,-.2121;1.0847,2.4075,.0648;1.3879,-2.0816,.594;1.5275,-.3913,-1.9526;.608,-.0886,-1.8689;2.5539,1.2757,.0591;2.3688,.6761,.8011;1.4067,-.6618,1.8766;1.3968,-.8069,2.8261; 0.9469601 0.7526519 0.6080051 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056054658625 -783.056054659 1 7.806800928169e+02 -3.229291900798e+03 9.873266454964e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT92.200S Wed Jun 28 09:19:41 2023 -24.50556 -24.50454 -24.48947 -19.01792 -18.99518 -18.99051 -18.98985 -18.98900 -18.97878 -6.71301 -1.05297 -1.01372 -1.00529 -0.90847 -0.88918 -0.88583 -0.87771 -0.86962 -0.86163 -0.43588 -0.43161 -0.40253 -0.40179 -0.39809 -0.39509 -0.37993 -0.35645 -0.35423 -0.31152 -0.29536 -0.28776 -0.28013 -0.27145 -0.26609 -0.26362 -0.26069 -0.24345 -0.23895 -0.22535 -0.21815 -0.21413 -0.19441 -0.19183 -0.18658 -0.18132 -0.17741 0.10748 0.13639 0.14656 0.14770 0.17839 0.19512 0.20396 0.21583 0.22386 0.24810 0.25671 0.26042 0.26318 0.26831 0.27627 0.28041 0.29510 0.30113 0.30373 0.31776 0.32897 0.34119 0.34189 0.34448 0.35165 0.35777 0.36575 0.37197 0.37439 0.37880 0.38113 0.39139 0.39331 0.40131 0.41306 0.41744 0.41984 0.42998 0.44156 0.45266 0.45380 0.46230 0.46834 0.49633 0.52074 0.52988 0.54174 0.54462 0.57109 0.57354 0.60144 0.60319 0.62240 0.62982 0.64374 0.64961 0.65718 0.66404 0.67953 0.69362 0.70072 0.71817 0.73016 0.73809 0.75334 0.75895 0.77076 0.78679 0.80495 0.89806 1.05552 1.06965 1.08636 1.10902 1.11087 1.11550 1.12515 1.12631 1.14172 1.15291 1.16074 1.16460 1.18630 1.19163 1.19547 1.22281 1.24285 1.25818 1.30869 1.33496 1.38871 1.38991 1.39601 1.40760 1.41909 1.42819 1.44636 1.46354 1.48774 1.49073 1.50361 1.50985 1.52010 1.53333 1.53568 1.53773 1.54290 1.55708 1.55927 1.56500 1.58537 1.60304 1.60856 1.62968 1.63802 1.64698 1.66849 1.69449 1.70030 1.71763 1.74818 1.78742 1.79056 1.84300 1.86046 1.86633 1.90172 1.91752 1.93480 1.97581 2.09956 2.15403 2.19119 2.21183 2.24782 2.30334 2.32923 2.35018 2.35817 2.36650 2.40942 2.41936 2.42320 2.47489 2.48564 2.51959 2.59749 2.63746 2.69396 2.73721 2.75749 2.80419 2.82303 2.85767 2.87962 2.88571 2.91872 2.94950 3.18159 3.23053 3.23454 3.24627 3.25082 3.26759 3.27158 3.28550 3.29393 3.29845 3.31410 3.34312 3.37640 3.42117 3.47257 3.48134 3.49586 3.50785 3.65959 3.79847 3.83813 3.84842 3.87095 3.88271 3.93233 3.94924 3.95230 3.97205 3.98105 3.99162 4.01389 4.02242 4.03523 4.04149 4.04867 4.05576 4.06940 4.09085 4.11356 4.23218 4.35626 4.37426 4.49710 4.78460 4.80054 5.13785 5.14919 5.15323 5.16519 5.19355 5.24046 5.41967 5.47671 5.51624 5.53906 5.56030 5.63095 5.71663 5.77841 5.78627 5.80661 5.81323 5.82188 6.45741 6.46710 6.48897 6.54130 6.56693 6.60088 6.62343 6.74506 6.78412 14.68919 50.01764 50.02844 50.04080 50.05006 50.07293 50.10316 66.97472 66.99206 66.99597 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 B F F F O H H H H O H O H H H O H O H O H 1.011564 -0.492123 -0.519078 -0.378186 -0.875316 0.329967 0.360872 0.340499 0.455530 -0.638432 0.265182 -0.642160 0.291476 0.393338 0.345022 -0.671053 0.291530 -0.689575 0.328634 -0.781382 0.273691 -1.00000 1.0385 -1.0499 2.6393 3.0243 -92.6202 -86.6686 -65.1397 -1.7499 6.5165 -4.1862 -11.1440 -5.1925 16.3365 -1.7499 6.5165 -4.1862 -1.3025 -15.8464 33.7210 -23.7408 -10.7178 7.4002 -2.6413 -3.1633 -1.8966 -4.6044 -1307.7676 -1119.6826 -453.3106 -39.6160 23.5315 23.5724 -22.6646 71.3104 -31.4672 -363.9629 -273.5753 -209.1554 -8.3590 10.6031 2.3492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-338 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF35 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0560547 RMSD=2.808e-09 Dipole=0.4359589,-1.0683181,0.290481 Quadrupole=-7.6836593,10.179865,-2.4962057,-4.5219318,-0.2703182,-6.7391194 PG=C01 [X(B1F3H11O6)] 0 -1.4836585021 -0.1692888906 -0.7073971619 0 -0.8377128448 -0.7468084297 -1.8386851024 0 -1.0609998933 1.2253705821 -0.6209162492 0 -2.8691878393 -0.1780913426 -0.8971789241 0 -1.0630486141 -0.8804096749 0.4838948637 0 -1.195029644 -0.322442886 1.2696771726 0 1.9718190462 1.2523176837 1.0180969602 0 1.9824434555 0.9313977266 -1.2321154213 0 0.4172862615 -1.4818487755 0.6271908822 0 -0.841081009 1.3240489164 2.311531548 0 -1.0338858871 1.7215768651 1.4516160921 0 1.9692443002 -0.8514944231 -1.8577889203 0 1.0240747456 -0.8609483087 -2.0846225643 0 0.1336384005 1.2104609193 2.2990857049 0 1.9777383966 -1.2978818923 -0.992115877 0 1.7268199728 1.741642657 -0.747083204 0 0.7562939414 1.7210933611 -0.7909955954 0 1.9053142067 0.8316516552 1.9023163786 0 1.8826074642 -0.116962221 1.6923920826 0 1.3728994672 -1.7731854238 0.7599101537 0 1.3317783377 -2.6788601075 1.0773817834 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4837,-.1693,-.7074;-.8377,-.7468,-1.8387;-1.061,1.2254,-.6209;-2.8692,-.1781,-.8972;-1.063,-.8804,.4839;-1.195,-.3224,1.2697;1.9718,1.2523,1.0181;1.9824,.9314,-1.2321;.4173,-1.4818,.6272;-.8411,1.324,2.3115;-1.0339,1.7216,1.4516;1.9692,-.8515,-1.8578;1.0241,-.8609,-2.0846;.1336,1.2105,2.2991;1.9777,-1.2979,-.9921;1.7268,1.7416,-.7471;.7563,1.7211,-.791;1.9053,.8317,1.9023;1.8826,-.117,1.6924;1.3729,-1.7732,.7599;1.3318,-2.6789,1.0774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF35 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 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 678.2520386617 21 21 21 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) -0.0229308358 0.000000 1.424987 0.000000 1.459861 2.328585 0.000000 1.398494 2.310144 2.305552 0.000000 1.449752 2.337307 2.378008 2.379654 0.000000 2.003893 3.157480 2.447046 2.742063 0.972728 0.000000 4.115656 4.477854 3.447475 5.399046 3.747575 3.545715 0.000000 3.674330 3.337302 3.118097 4.988133 3.937304 4.234078 2.273006 0.000000 2.667870 2.862840 3.327482 3.850247 1.604261 2.087241 3.169392 3.424981 0.000000 3.428833 4.638185 2.942338 4.082336 2.872136 1.980322 3.096857 4.547955 3.506216 0.000000 2.904997 4.117948 2.131278 3.534673 2.776269 2.058418 3.072850 4.114005 3.612134 0.966776 0.000000 3.702883 2.808974 3.876287 4.978621 3.831334 4.480354 3.563250 1.889536 2.996839 5.478517 5.156709 0.000000 2.943445 1.881427 3.292825 4.127204 3.309644 4.057800 3.871819 2.204029 2.847392 5.251589 4.838349 0.972054 0.000000 3.682159 4.679271 3.154963 4.600125 3.016408 2.274826 2.240891 3.995665 3.181858 0.981394 1.530541 4.990062 4.929555 0.000000 3.651856 2.991175 3.967181 4.975504 3.405771 4.016671 3.247231 2.242166 2.256326 5.072904 4.915164 0.974025 1.514581 4.530397 0.000000 3.736363 3.736417 2.838027 4.983091 4.021670 4.106699 1.848060 0.978313 3.740910 4.015423 3.529331 2.831395 3.009376 3.478437 3.059691 0.000000 2.932221 3.119143 1.891355 4.094178 3.420990 3.497153 2.229365 1.523696 3.519235 3.512111 2.869504 3.037681 2.900365 3.193282 3.262911 0.971736 0.000000 4.392906 4.900084 3.914171 5.626067 3.708672 3.368130 0.981441 3.136967 3.031906 2.820035 3.103868 4.120129 4.420086 1.854658 3.594148 2.807002 3.060275 0.000000 4.134425 4.501706 3.977195 5.411947 3.274173 3.113320 1.528908 3.108339 2.268201 3.142980 3.456028 3.626407 3.944164 2.277943 2.934315 3.070785 3.288502 0.971829 0.000000 3.589624 3.562717 4.101449 4.825513 2.609037 2.993121 3.095001 3.413866 1.007813 4.111216 4.299353 2.838572 3.007527 3.578683 1.913463 3.840613 3.872402 2.893740 1.967841 0.000000 4.172537 4.116183 4.883915 5.272651 3.053170 3.460410 3.983381 4.334871 1.572197 4.718869 5.010016 3.515801 3.660295 4.249108 2.570445 4.798497 4.814728 3.651459 2.691648 0.960586 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6214,-.0894,.0358;-1.4792,-1.5056,-.0346;-1.0668,.4723,-1.1922;-2.9776,.2491,.0783;-.8719,.3989,1.1766;-.6616,1.3414,1.0591;2.3395,.7281,-.7267;1.5159,-1.2503,-1.4844;.4985,-.2927,1.6427;.1939,2.8194,.0565;-.255,2.3737,-.6746;1.1128,-2.5755,-.1992;.1525,-2.4252,-.2121;1.0847,2.4075,.0648;1.3879,-2.0816,.594;1.5275,-.3913,-1.9526;.608,-.0886,-1.8689;2.5539,1.2757,.0591;2.3688,.6761,.8011;1.4067,-.6618,1.8766;1.3968,-.8069,2.8261; 0.9469601 0.7526519 0.6080051 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= 286 RedAO= T EigKep= 2.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056054658625 -783.056054659 1 7.806800928169e+02 -3.229291900798e+03 9.873266454964e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1820.700S Wed Jun 28 09:24:25 2023 -24.50556 -24.50454 -24.48947 -19.01792 -18.99518 -18.99051 -18.98985 -18.98900 -18.97878 -6.71301 -1.05297 -1.01372 -1.00529 -0.90847 -0.88918 -0.88583 -0.87771 -0.86962 -0.86163 -0.43588 -0.43161 -0.40253 -0.40179 -0.39809 -0.39509 -0.37993 -0.35645 -0.35423 -0.31152 -0.29536 -0.28776 -0.28013 -0.27145 -0.26609 -0.26362 -0.26069 -0.24345 -0.23895 -0.22535 -0.21815 -0.21413 -0.19441 -0.19183 -0.18658 -0.18132 -0.17741 0.10748 0.13639 0.14656 0.14770 0.17839 0.19512 0.20396 0.21583 0.22386 0.24810 0.25671 0.26042 0.26318 0.26831 0.27627 0.28041 0.29510 0.30113 0.30373 0.31776 0.32897 0.34119 0.34189 0.34448 0.35165 0.35777 0.36575 0.37197 0.37439 0.37880 0.38113 0.39139 0.39331 0.40131 0.41306 0.41744 0.41984 0.42998 0.44156 0.45266 0.45380 0.46230 0.46834 0.49633 0.52074 0.52988 0.54174 0.54462 0.57109 0.57354 0.60144 0.60319 0.62240 0.62982 0.64374 0.64961 0.65718 0.66404 0.67953 0.69362 0.70072 0.71817 0.73016 0.73809 0.75334 0.75895 0.77076 0.78679 0.80495 0.89806 1.05552 1.06965 1.08636 1.10902 1.11087 1.11550 1.12515 1.12631 1.14172 1.15291 1.16074 1.16460 1.18630 1.19163 1.19547 1.22281 1.24285 1.25818 1.30869 1.33496 1.38871 1.38991 1.39601 1.40760 1.41909 1.42819 1.44636 1.46354 1.48774 1.49073 1.50361 1.50985 1.52010 1.53333 1.53568 1.53773 1.54290 1.55708 1.55927 1.56500 1.58537 1.60304 1.60856 1.62968 1.63802 1.64698 1.66849 1.69449 1.70030 1.71763 1.74818 1.78742 1.79056 1.84300 1.86046 1.86633 1.90172 1.91752 1.93480 1.97581 2.09956 2.15403 2.19119 2.21183 2.24782 2.30334 2.32923 2.35018 2.35817 2.36650 2.40942 2.41936 2.42320 2.47489 2.48564 2.51959 2.59749 2.63746 2.69396 2.73721 2.75749 2.80419 2.82303 2.85767 2.87962 2.88571 2.91872 2.94950 3.18159 3.23053 3.23454 3.24627 3.25082 3.26759 3.27158 3.28550 3.29393 3.29845 3.31410 3.34312 3.37640 3.42117 3.47257 3.48134 3.49586 3.50785 3.65959 3.79847 3.83813 3.84842 3.87095 3.88271 3.93233 3.94924 3.95230 3.97205 3.98105 3.99162 4.01389 4.02242 4.03523 4.04149 4.04867 4.05576 4.06940 4.09085 4.11356 4.23218 4.35626 4.37426 4.49710 4.78460 4.80054 5.13785 5.14919 5.15323 5.16519 5.19355 5.24046 5.41967 5.47671 5.51624 5.53906 5.56030 5.63095 5.71663 5.77841 5.78627 5.80661 5.81323 5.82188 6.45741 6.46710 6.48897 6.54130 6.56693 6.60088 6.62343 6.74506 6.78412 14.68919 50.01764 50.02844 50.04080 50.05006 50.07293 50.10316 66.97472 66.99206 66.99597 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 B F F F O H H H H O H O H H H O H O H O H 1.011564 -0.492123 -0.519078 -0.378186 -0.875316 0.329967 0.360872 0.340499 0.455530 -0.638432 0.265182 -0.642160 0.291476 0.393338 0.345022 -0.671053 0.291530 -0.689575 0.328634 -0.781382 0.273691 -1.00000 1.0385 -1.0499 2.6393 3.0243 -92.6202 -86.6686 -65.1397 -1.7499 6.5165 -4.1862 -11.1440 -5.1925 16.3365 -1.7499 6.5165 -4.1862 -1.3025 -15.8464 33.7210 -23.7408 -10.7178 7.4002 -2.6413 -3.1633 -1.8966 -4.6044 -1307.7676 -1119.6826 -453.3106 -39.6160 23.5315 23.5724 -22.6646 71.3104 -31.4672 -363.9629 -273.5753 -209.1554 -8.3590 10.6031 2.3492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-338 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF35 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0560547 RMSD=2.808e-09 Dipole=0.4359589,-1.0683181,0.290481 Quadrupole=-7.6836593,10.179865,-2.4962057,-4.5219318,-0.2703182,-6.7391194 PG=C01 [X(B1F3H11O6)] 0 -1.4836585021 -0.1692888906 -0.7073971619 0 -0.8377128448 -0.7468084297 -1.8386851024 0 -1.0609998933 1.2253705821 -0.6209162492 0 -2.8691878393 -0.1780913426 -0.8971789241 0 -1.0630486141 -0.8804096749 0.4838948637 0 -1.195029644 -0.322442886 1.2696771726 0 1.9718190462 1.2523176837 1.0180969602 0 1.9824434555 0.9313977266 -1.2321154213 0 0.4172862615 -1.4818487755 0.6271908822 0 -0.841081009 1.3240489164 2.311531548 0 -1.0338858871 1.7215768651 1.4516160921 0 1.9692443002 -0.8514944231 -1.8577889203 0 1.0240747456 -0.8609483087 -2.0846225643 0 0.1336384005 1.2104609193 2.2990857049 0 1.9777383966 -1.2978818923 -0.992115877 0 1.7268199728 1.741642657 -0.747083204 0 0.7562939414 1.7210933611 -0.7909955954 0 1.9053142067 0.8316516552 1.9023163786 0 1.8826074642 -0.116962221 1.6923920826 0 1.3728994672 -1.7731854238 0.7599101537 0 1.3317783377 -2.6788601075 1.0773817834 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4837,-.1693,-.7074;-.8377,-.7468,-1.8387;-1.061,1.2254,-.6209;-2.8692,-.1781,-.8972;-1.063,-.8804,.4839;-1.195,-.3224,1.2697;1.9718,1.2523,1.0181;1.9824,.9314,-1.2321;.4173,-1.4818,.6272;-.8411,1.324,2.3115;-1.0339,1.7216,1.4516;1.9692,-.8515,-1.8578;1.0241,-.8609,-2.0846;.1336,1.2105,2.2991;1.9777,-1.2979,-.9921;1.7268,1.7416,-.7471;.7563,1.7211,-.791;1.9053,.8317,1.9023;1.8826,-.117,1.6924;1.3729,-1.7732,.7599;1.3318,-2.6789,1.0774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF35 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 11 19 19 19 16 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 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 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 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 549 A 489 A 489 701 549 46 46 678.2520386617 21 21 21 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) -0.0229308358 0.000000 1.424987 0.000000 1.459861 2.328585 0.000000 1.398494 2.310144 2.305552 0.000000 1.449752 2.337307 2.378008 2.379654 0.000000 2.003893 3.157480 2.447046 2.742063 0.972728 0.000000 4.115656 4.477854 3.447475 5.399046 3.747575 3.545715 0.000000 3.674330 3.337302 3.118097 4.988133 3.937304 4.234078 2.273006 0.000000 2.667870 2.862840 3.327482 3.850247 1.604261 2.087241 3.169392 3.424981 0.000000 3.428833 4.638185 2.942338 4.082336 2.872136 1.980322 3.096857 4.547955 3.506216 0.000000 2.904997 4.117948 2.131278 3.534673 2.776269 2.058418 3.072850 4.114005 3.612134 0.966776 0.000000 3.702883 2.808974 3.876287 4.978621 3.831334 4.480354 3.563250 1.889536 2.996839 5.478517 5.156709 0.000000 2.943445 1.881427 3.292825 4.127204 3.309644 4.057800 3.871819 2.204029 2.847392 5.251589 4.838349 0.972054 0.000000 3.682159 4.679271 3.154963 4.600125 3.016408 2.274826 2.240891 3.995665 3.181858 0.981394 1.530541 4.990062 4.929555 0.000000 3.651856 2.991175 3.967181 4.975504 3.405771 4.016671 3.247231 2.242166 2.256326 5.072904 4.915164 0.974025 1.514581 4.530397 0.000000 3.736363 3.736417 2.838027 4.983091 4.021670 4.106699 1.848060 0.978313 3.740910 4.015423 3.529331 2.831395 3.009376 3.478437 3.059691 0.000000 2.932221 3.119143 1.891355 4.094178 3.420990 3.497153 2.229365 1.523696 3.519235 3.512111 2.869504 3.037681 2.900365 3.193282 3.262911 0.971736 0.000000 4.392906 4.900084 3.914171 5.626067 3.708672 3.368130 0.981441 3.136967 3.031906 2.820035 3.103868 4.120129 4.420086 1.854658 3.594148 2.807002 3.060275 0.000000 4.134425 4.501706 3.977195 5.411947 3.274173 3.113320 1.528908 3.108339 2.268201 3.142980 3.456028 3.626407 3.944164 2.277943 2.934315 3.070785 3.288502 0.971829 0.000000 3.589624 3.562717 4.101449 4.825513 2.609037 2.993121 3.095001 3.413866 1.007813 4.111216 4.299353 2.838572 3.007527 3.578683 1.913463 3.840613 3.872402 2.893740 1.967841 0.000000 4.172537 4.116183 4.883915 5.272651 3.053170 3.460410 3.983381 4.334871 1.572197 4.718869 5.010016 3.515801 3.660295 4.249108 2.570445 4.798497 4.814728 3.651459 2.691648 0.960586 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6214,-.0894,.0358;-1.4792,-1.5056,-.0346;-1.0668,.4723,-1.1922;-2.9776,.2491,.0783;-.8719,.3989,1.1766;-.6616,1.3414,1.0591;2.3395,.7281,-.7267;1.5159,-1.2503,-1.4844;.4985,-.2927,1.6427;.1939,2.8194,.0565;-.255,2.3737,-.6746;1.1128,-2.5755,-.1992;.1525,-2.4252,-.2121;1.0847,2.4075,.0648;1.3879,-2.0816,.594;1.5275,-.3913,-1.9526;.608,-.0886,-1.8689;2.5539,1.2757,.0591;2.3688,.6761,.8011;1.4067,-.6618,1.8766;1.3968,-.8069,2.8261; 0.9469601 0.7526519 0.6080051 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= 489 RedAO= T EigKep= 4.64D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 543 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.060329051389 -783.096103582967 -0.035774531578 -783.096315070920 -0.000211487953 -783.096647672546 -0.000332601626 -783.096667469915 -0.000019797369 -783.096668541304 -0.000001071390 -783.096668629902 -0.000000088598 -783.096668643142 -0.000000013239 -783.096668643344 -0.000000000203 -783.096668643432 -0.000000000087 -783.096668643 10 7.805499497014e+02 -3.229558231742e+03 9.876825055711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT2563.900S Wed Jun 28 09:29:58 2023 -24.50140 -24.50074 -24.48672 -19.01431 -18.99317 -18.98880 -18.98766 -18.98731 -18.97389 -6.70096 -1.04747 -1.00877 -1.00092 -0.90384 -0.88535 -0.88217 -0.87397 -0.86589 -0.85616 -0.43057 -0.42647 -0.39859 -0.39803 -0.39442 -0.39184 -0.37510 -0.35148 -0.34977 -0.30835 -0.29268 -0.28551 -0.27866 -0.26949 -0.26389 -0.26191 -0.25871 -0.24071 -0.23683 -0.22303 -0.21478 -0.21125 -0.19266 -0.19013 -0.18503 -0.18002 -0.17452 0.10783 0.13647 0.14600 0.14681 0.17704 0.19459 0.20297 0.21434 0.22162 0.24622 0.25487 0.25934 0.26116 0.26545 0.27295 0.27503 0.28876 0.29822 0.29992 0.31330 0.32521 0.33418 0.33856 0.34134 0.34607 0.35554 0.36258 0.36490 0.37128 0.37246 0.37747 0.38113 0.38525 0.39436 0.39664 0.40516 0.41368 0.42011 0.42243 0.42957 0.43983 0.44839 0.45691 0.49014 0.51410 0.51642 0.52343 0.53755 0.54629 0.55588 0.56260 0.56671 0.57907 0.58430 0.60556 0.60671 0.61726 0.62752 0.64617 0.64867 0.65713 0.66051 0.66411 0.67054 0.68951 0.69819 0.71339 0.72152 0.73337 0.74695 0.75918 0.76540 0.77238 0.77713 0.79517 0.80368 0.82572 0.83678 0.84998 0.86092 0.88019 0.89529 0.90130 0.92276 0.94420 0.95080 0.95899 0.99075 1.00261 1.00772 1.02023 1.03278 1.04221 1.05557 1.07318 1.07971 1.08829 1.09709 1.10484 1.11535 1.11928 1.12185 1.12862 1.14071 1.15246 1.16069 1.16793 1.17147 1.18619 1.19192 1.20364 1.20700 1.21725 1.23635 1.24258 1.25071 1.26401 1.27762 1.28088 1.28691 1.30183 1.30844 1.31742 1.33310 1.34512 1.36128 1.38277 1.39616 1.39993 1.41095 1.42035 1.42339 1.43251 1.43966 1.46470 1.47466 1.48232 1.49568 1.50286 1.50932 1.51492 1.52005 1.52408 1.54656 1.54848 1.55461 1.57545 1.59539 1.61013 1.61785 1.62814 1.63440 1.64362 1.65146 1.67735 1.68663 1.70350 1.72068 1.73073 1.76686 1.78363 1.79692 1.79859 1.81150 1.82940 1.83528 1.84978 1.85408 1.87610 1.91829 1.97500 1.98871 2.01866 2.04169 2.07218 2.07944 2.12280 2.13956 2.14643 2.16570 2.17911 2.21964 2.23174 2.24815 2.26776 2.29629 2.33232 2.35799 2.37147 2.38757 2.40586 2.43401 2.46579 2.51371 2.63343 2.69235 2.72607 2.79701 2.81474 2.82481 2.83831 2.84584 2.89219 2.90707 2.91920 2.97150 2.98408 3.00836 3.02309 3.04354 3.09180 3.11220 3.20688 3.26263 3.28228 3.30813 3.31121 3.31811 3.38763 3.39148 3.41681 3.43323 3.46574 3.48223 3.49123 3.50261 3.52176 3.54295 3.55950 3.58034 3.58670 3.59916 3.60147 3.60898 3.62247 3.64013 3.66202 3.68437 3.70144 3.71575 3.73294 3.73715 3.77746 3.89093 3.97460 4.00274 4.02043 4.05752 4.08836 4.09710 4.18035 4.21735 4.24169 4.27408 4.28835 4.29934 4.32842 4.33748 4.37242 4.38536 4.39993 4.43086 4.44808 4.45567 4.46289 4.49628 4.50813 4.76814 4.78457 4.81391 4.81921 4.83116 4.84234 4.85390 4.86420 4.86781 4.87507 4.88148 4.88692 4.90745 4.92856 4.95594 4.98008 4.99599 4.99926 5.01751 5.04297 5.05480 5.06961 5.09384 5.11371 5.13874 5.14360 5.14891 5.15956 5.17125 5.18394 5.22354 5.23873 5.24699 5.29043 5.31164 5.32493 5.33839 5.35337 5.37189 5.37423 5.37943 5.40676 5.41372 5.42115 5.44266 5.44861 5.45396 5.46035 5.47614 5.49213 5.50854 5.53512 5.55550 5.56560 5.57297 5.58430 5.61224 5.61876 5.65673 5.66943 5.71058 5.72313 5.72581 5.73791 5.74365 5.75385 5.77287 5.78661 5.81010 5.82229 5.84466 5.89003 5.90651 5.92795 5.95971 5.96831 6.01026 6.02240 6.09884 6.22488 6.56866 6.60223 6.63734 6.65346 6.70761 6.72441 6.79517 6.80020 6.80521 6.80742 6.82693 6.85565 6.86374 6.89254 6.93701 6.99344 7.01302 7.02497 7.05210 7.07957 7.10672 7.12279 7.13548 7.16088 7.17962 7.19157 7.20409 7.21677 7.23701 7.25315 7.26315 7.28687 7.37141 7.48073 7.50375 7.52629 7.56067 7.57744 7.78922 8.17837 8.19727 14.46694 14.49612 14.50014 14.50230 14.51407 14.51739 14.52245 14.52787 14.53093 14.55636 14.56295 14.57021 14.58621 14.60635 14.62510 14.64017 14.64550 14.69812 14.77406 14.80708 14.81332 14.81889 14.82390 14.84510 15.12232 15.16417 15.22188 15.22653 15.22915 15.23376 16.13549 19.48861 19.49772 19.51048 19.51724 19.52398 19.55090 19.55510 19.56398 19.58944 19.60512 19.66893 19.71020 19.72817 19.77447 19.79333 50.15073 50.16440 50.16811 50.18253 50.18994 50.32670 67.12843 67.20128 67.23017 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 B F F F O H H H H O H O H H H O H O H O H 1.351759 -0.494074 -0.505952 -0.581708 -1.002250 0.316733 0.357091 0.327410 0.555931 -0.719238 0.289258 -0.652737 0.308037 0.409102 0.332121 -0.658248 0.296728 -0.685874 0.309702 -0.789903 0.236114 -1.00000 1.1564 -0.9668 2.4907 2.9113 -91.4627 -85.3855 -64.8960 -1.7239 6.2199 -3.8554 -10.8813 -4.8041 15.6854 -1.7239 6.2199 -3.8554 0.4504 -14.5902 31.9514 -22.3241 -10.4724 6.7314 -2.2295 -3.0071 -1.6973 -4.2858 -1297.7779 -1100.1991 -452.5131 -36.1472 22.4189 21.2032 -18.0585 68.0985 -30.9923 -358.9778 -270.6762 -209.3785 -8.0431 10.0263 1.9163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-338 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF35 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0966686 RMSD=4.322e-09 Dipole=0.4725137,-0.9973273,0.3065656 Quadrupole=-7.4427354,9.7042146,-2.2614792,-4.3323458,-0.4037354,-6.4863002 PG=C01 [X(B1F3H11O6)] 0 -1.4836585021 -0.1692888906 -0.7073971619 0 -0.8377128448 -0.7468084297 -1.8386851024 0 -1.0609998933 1.2253705821 -0.6209162492 0 -2.8691878393 -0.1780913426 -0.8971789241 0 -1.0630486141 -0.8804096749 0.4838948637 0 -1.195029644 -0.322442886 1.2696771726 0 1.9718190462 1.2523176837 1.0180969602 0 1.9824434555 0.9313977266 -1.2321154213 0 0.4172862615 -1.4818487755 0.6271908822 0 -0.841081009 1.3240489164 2.311531548 0 -1.0338858871 1.7215768651 1.4516160921 0 1.9692443002 -0.8514944231 -1.8577889203 0 1.0240747456 -0.8609483087 -2.0846225643 0 0.1336384005 1.2104609193 2.2990857049 0 1.9777383966 -1.2978818923 -0.992115877 0 1.7268199728 1.741642657 -0.747083204 0 0.7562939414 1.7210933611 -0.7909955954 0 1.9053142067 0.8316516552 1.9023163786 0 1.8826074642 -0.116962221 1.6923920826 0 1.3728994672 -1.7731854238 0.7599101537 0 1.3317783377 -2.6788601075 1.0773817834