Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF84 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1866,-.8527,.6703;-.3487,-.9747,-.6349;-.836,-.9737,1.6083;1.1148,-1.8759,.8635;.8182,.4787,.7476;-1.7236,.0873,-1.0787;1.9222,.7456,-.1556;2.9341,-1.6363,-2.3;-1.4095,2.9429,.7699;-3.4926,-.2825,1.4543;2.7122,.8946,-.826;3.439,1.3185,-.3439;-2.3892,.8069,-1.0238;-1.8545,1.6179,-.6169;3.0419,-.0525,-1.1359;-3.0832,.4947,-.3144;-.9777,2.5924,-.0184;-.2677,2.0131,.3172;3.4422,-1.3834,-1.5196;3.1248,-1.9708,-.8217;-4.0281,.0499,.7235;-4.5014,-.7229,.3925;1.1249,.6863,1.64; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141958/Gau-29376.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141958/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF84 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 18 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4159 1.3929 1.395 1.4756 1.7932 1.4512 1.9284 0.9662 0.9818 1.0467 0.965 0.9648 0.965 0.9697 1.0496 1.0532 1.0403 1.441 1.4418 1.4723 0.9759 0.9658 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 4 1 1 1 1 7 7 18 2 7 7 12 6 6 14 9 9 14 5 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 5 5 5 6 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 6 7 18 23 18 23 23 13 12 15 15 14 16 16 14 18 18 17 15 20 20 16 22 22 109.6199 108.4191 106.7318 109.3581 110.9357 111.6996 117.8368 117.3186 117.7204 112.2232 98.2301 107.0855 102.3518 160.0683 108.0272 107.3148 107.802 103.9935 105.69 107.8423 108.2141 105.0875 100.6053 163.4945 108.1144 104.5934 106.13 106.3677 104.8346 108.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 177.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1147 177.0954 178.2378 178.7138 178.3027 180.3381 179.0879 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 18 18 23 23 1 7 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 9 14 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 17 17 2 2 2 5 5 5 5 5 5 5 5 5 6 11 11 11 11 11 11 18 18 18 13 13 19 19 19 19 17 17 17 17 21 21 21 21 18 18 6 6 6 7 18 23 7 18 23 7 18 23 13 12 15 12 15 12 15 17 17 17 14 16 8 20 8 20 9 18 9 18 10 22 10 22 5 5 52.977 172.2925 -67.2402 -61.7741 55.1904 173.5971 178.8579 -64.1776 54.2291 56.5675 173.5319 -68.0614 9.2864 -134.7233 -18.9125 98.3002 -145.8889 -7.7995 108.0114 -17.5455 109.3128 -141.0804 39.2367 -74.2161 89.9774 -21.239 -154.3663 94.4173 -127.0994 -18.1956 -16.9172 91.9865 45.1323 -66.9482 -65.0604 -177.1409 113.4466 1.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 681.5221206647 23 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 38 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00182 0.00268 0.00357 0.00568 0.00727 0.00825 0.01180 0.02195 0.02615 0.03197 0.03457 0.03616 0.03997 0.04204 0.04512 0.05048 0.05414 0.05478 0.05862 0.06222 0.06571 0.07024 0.07172 0.07605 0.08108 0.08472 0.08738 0.09268 0.10163 0.11077 0.11497 0.12261 0.12695 0.13265 0.13674 0.14358 0.15528 0.15817 0.16295 0.17466 0.18246 0.19976 0.22821 0.26468 0.30790 0.37727 0.38814 0.39688 0.41391 0.43084 0.44692 0.48768 0.50612 0.52198 0.53778 0.54152 0.54400 0.54526 0.54850 0.55081 0.55603 0.69156 -1.51945239e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.68831 2.67736 2.68514 2.75900 3.41736 2.88551 3.43378 1.82721 1.85699 1.94788 1.82753 1.82722 1.83914 1.83483 1.98182 1.97458 1.95044 2.80457 2.76857 2.87647 1.85775 1.84137 1.82697 1.91270 1.88572 1.87778 1.88786 1.94707 1.95166 2.07338 1.96965 2.05552 1.95520 1.69113 1.90651 1.86544 2.67722 1.90034 1.83650 1.90036 1.81477 1.81657 1.85540 1.93174 1.84649 1.73060 2.90945 1.94955 1.84633 1.78301 1.73865 1.84292 1.95509 2.98802 2.97189 2.99201 2.95691 3.05937 3.10687 3.17917 3.09721 0.96916 3.02245 -1.15080 -0.99524 0.95367 3.12742 -3.09360 -1.14469 1.02906 1.07274 3.02166 -1.08778 -0.03316 -2.49744 -0.47401 1.62947 -2.63029 -0.33026 1.69316 -0.55511 1.54599 -2.77283 0.92044 -1.01943 2.01919 0.07590 -2.25868 2.08122 -2.40999 -0.49891 -0.53494 1.37614 0.58462 -1.33209 -1.28196 3.08451 2.32917 0.32784 0.00000 0.00006 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00007 0.00006 -0.00001 -0.00011 0.00121 -0.00351 0.00003 -0.00002 -0.00030 0.00002 -0.00002 -0.00003 -0.00003 0.00058 0.00025 -0.00024 -0.00014 -0.00182 0.00179 0.00028 0.00007 0.00002 -0.00010 0.00011 -0.00011 0.00006 -0.00010 0.00015 -0.00079 0.00012 -0.00329 0.00018 0.00528 -0.00237 0.00051 0.00074 0.00009 0.00048 0.00022 0.00001 -0.00017 -0.00002 -0.00137 -0.00040 -0.00118 0.00586 -0.00022 0.00009 -0.00127 -0.00015 -0.00014 -0.00072 0.00098 -0.00014 -0.00075 0.00010 0.00010 -0.00032 -0.00007 0.00072 -0.00417 -0.00409 -0.00391 -0.00394 0.00088 -0.00103 -0.00368 0.00114 -0.00077 -0.00379 0.00103 -0.00088 0.00468 0.00124 0.00201 0.00228 0.00305 0.00017 0.00094 0.02248 0.02474 0.02433 -0.00549 -0.00541 -0.00186 -0.00106 -0.00153 -0.00073 0.00873 0.00726 0.00855 0.00707 0.00132 0.00181 0.00133 0.00182 -0.02665 -0.02459 0.00008 -0.00025 -0.00009 0.00013 -0.00129 -0.00228 0.00335 -0.00002 0.00008 0.00056 -0.00002 0.00001 0.00001 0.00003 -0.00091 -0.00027 0.00024 0.00016 0.00268 -0.00174 -0.00027 -0.00008 -0.00000 -0.00000 -0.00006 0.00006 0.00010 0.00013 -0.00023 0.00029 -0.00002 0.00355 -0.00016 -0.00486 0.00190 -0.00088 0.00035 0.00003 -0.00030 -0.00025 -0.00005 0.00014 0.00000 0.00157 0.00046 0.00113 -0.00643 0.00039 -0.00008 0.00109 0.00012 0.00014 0.00085 -0.00085 -0.00020 0.00061 0.00011 0.00028 0.00027 -0.00006 -0.00039 0.00457 0.00465 0.00438 0.00379 -0.00024 0.00140 0.00368 -0.00035 0.00129 0.00362 -0.00041 0.00123 -0.00580 -0.00138 -0.00208 -0.00307 -0.00377 -0.00057 -0.00127 -0.02531 -0.02705 -0.02707 0.00623 0.00619 0.00179 0.00103 0.00168 0.00092 -0.00869 -0.00716 -0.00862 -0.00709 -0.00195 -0.00246 -0.00195 -0.00246 0.02916 0.02688 0.00007 -0.00018 -0.00003 0.00012 -0.00141 -0.00107 -0.00016 0.00002 0.00005 0.00026 -0.00000 -0.00001 -0.00002 0.00000 -0.00033 -0.00002 0.00000 0.00002 0.00085 0.00004 0.00001 -0.00001 0.00002 -0.00012 0.00005 -0.00003 0.00016 0.00003 -0.00010 -0.00052 0.00008 0.00030 0.00002 0.00040 -0.00045 -0.00037 0.00104 0.00012 0.00018 -0.00003 -0.00002 -0.00007 -0.00001 0.00019 0.00007 0.00000 -0.00056 0.00017 0.00001 -0.00017 -0.00003 0.00000 0.00013 0.00013 -0.00030 -0.00014 0.00020 0.00038 -0.00005 -0.00013 0.00033 0.00038 0.00054 0.00043 -0.00016 0.00063 0.00037 -0.00001 0.00077 0.00051 -0.00017 0.00061 0.00036 -0.00112 -0.00013 -0.00006 -0.00080 -0.00072 -0.00041 -0.00033 -0.00282 -0.00231 -0.00274 0.00076 0.00081 -0.00007 -0.00002 0.00015 0.00019 0.00007 0.00016 -0.00007 0.00002 -0.00062 -0.00065 -0.00063 -0.00066 0.00253 0.00231 2.68838 2.67718 2.68511 2.75912 3.41595 2.88444 3.43362 1.82723 1.85704 1.94814 1.82752 1.82722 1.83912 1.83483 1.98149 1.97456 1.95044 2.80459 2.76942 2.87651 1.85776 1.84136 1.82699 1.91258 1.88578 1.87775 1.88802 1.94710 1.95156 2.07286 1.96973 2.05582 1.95522 1.69153 1.90605 1.86506 2.67826 1.90045 1.83668 1.90033 1.81475 1.81650 1.85538 1.93193 1.84656 1.73060 2.90889 1.94972 1.84634 1.78284 1.73862 1.84292 1.95522 2.98815 2.97159 2.99188 2.95711 3.05975 3.10682 3.17904 3.09754 0.96954 3.02299 -1.15037 -0.99540 0.95430 3.12779 -3.09362 -1.14392 1.02958 1.07257 3.02227 -1.08742 -0.03428 -2.49757 -0.47407 1.62867 -2.63101 -0.33067 1.69284 -0.55793 1.54369 -2.77558 0.92121 -1.01862 2.01912 0.07588 -2.25852 2.08142 -2.40992 -0.49875 -0.53500 1.37616 0.58400 -1.33274 -1.28259 3.08386 2.33170 0.33015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.001607 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.462483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 18 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4226 1.4168 1.4209 1.46 1.8084 1.5269 1.8171 0.9669 0.9827 1.0308 0.9671 0.9669 0.9732 0.971 1.0487 1.0449 1.0321 1.4841 1.4651 1.5222 0.9831 0.9744 0.9668 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 4 1 1 1 1 7 7 18 2 7 7 12 6 6 14 9 9 14 5 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 5 5 5 6 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 6 7 18 23 18 23 23 13 12 15 15 14 16 16 14 18 18 17 15 20 20 16 22 22 109.5897 108.044 107.589 108.1664 111.5587 111.8221 118.7957 112.8526 117.7728 112.0247 96.8945 109.2349 106.8817 153.3937 108.8812 105.2236 108.8823 103.9787 104.0817 106.3064 110.6808 105.796 99.156 166.6991 111.7008 105.787 102.1592 99.6173 105.5913 112.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 171.2008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2765 171.4297 169.4183 175.2893 178.0105 182.1531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 18 18 23 23 1 7 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 9 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 17 2 2 2 5 5 5 5 5 5 5 5 5 6 11 11 11 11 11 11 18 18 18 13 13 19 19 19 19 17 17 17 17 21 21 21 21 18 6 6 6 7 18 23 7 18 23 7 18 23 13 12 15 12 15 12 15 17 17 17 14 16 8 20 8 20 9 18 9 18 10 22 10 22 5 55.5288 173.1734 -65.9361 -57.0231 54.6414 179.1882 -177.2504 -65.5859 58.9609 61.4637 173.1283 -62.325 -1.9001 -143.0928 -27.159 93.3617 -150.7045 -18.9226 97.0112 -31.8056 88.5788 -158.8717 52.7374 -58.4088 115.6909 4.3488 -129.4126 119.2453 -138.0821 -28.5857 -30.6495 78.8468 33.4961 -76.3233 -73.4511 176.7295 133.4514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0218816018 PCM SMD-Coulomb. 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1.2200356 0.5826383 0.4804573 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -4.11165612e-01 1.64817051e+00 -7.32840937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003455584 0.007575890 -0.000281004 -0.003274271 0.000352800 -0.008249253 -0.008090235 0.000315473 0.006352273 0.008269320 -0.006829252 0.001053541 -0.001493057 0.002905779 -0.000081516 0.000258834 -0.000752105 -0.000277201 -0.001384373 -0.001269901 0.000679054 -0.000790165 -0.001006251 -0.003284195 -0.001151395 0.001975284 0.001991358 0.001917978 -0.000795167 0.002987049 0.001373422 0.000594378 -0.001388074 0.000643135 0.001434646 0.000044818 0.000545567 -0.000758461 -0.000393427 -0.001587199 -0.002011301 -0.000830107 -0.000462240 0.001945799 0.001120087 0.001488624 0.001420119 -0.001993687 0.000850847 0.002532504 -0.001078523 0.002991217 -0.003807053 0.001218407 0.001211301 -0.000356861 -0.000659618 -0.000746108 -0.001829352 0.002916906 -0.001341763 0.001412574 0.000315413 -0.002339692 -0.002103276 -0.001042180 -0.000345331 -0.000946264 0.000879881 0.008269320 0.002727451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.020206210292 -784.020233022077 -0.000026811785 -784.020233196386 -0.000000174310 -784.020233247010 -0.000000050624 -784.020233257619 -0.000000010609 -784.020233257674 -0.000000000055 -784.020233257708 -0.000000000033 -784.020233258 7 7.814055548228e+02 -3.243926031834e+03 9.785955917710e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT30572.100S Wed Jun 28 22:05:25 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.991891 -0.456789 -0.438085 -0.418374 -0.864054 0.370518 0.560192 0.329149 0.326618 0.339939 -0.623465 0.365572 -0.640630 0.525243 0.543263 0.548543 -0.652069 0.397416 -0.588225 0.333389 -0.618418 0.338078 0.330299 1.00000 -24.65857 -24.65458 -24.65329 -19.20113 -19.19407 -19.15598 -19.15166 -19.14791 -19.14341 -6.86985 -1.21062 -1.16876 -1.16478 -1.10243 -1.09832 -1.04306 -1.04008 -1.03525 -1.02381 -0.60084 -0.59470 -0.58556 -0.58383 -0.57791 -0.56267 -0.55708 -0.55176 -0.53364 -0.51367 -0.50907 -0.45490 -0.44958 -0.43932 -0.43148 -0.42690 -0.42168 -0.41519 -0.41084 -0.40029 -0.39689 -0.38293 -0.37686 -0.35508 -0.35033 -0.34759 -0.34034 -0.01094 0.01274 0.02210 0.02794 0.05995 0.07250 0.08154 0.08872 0.10218 0.11673 0.12805 0.13370 0.13584 0.14138 0.14482 0.15559 0.15982 0.16320 0.16930 0.17460 0.17900 0.18562 0.19166 0.19813 0.20488 0.21607 0.21988 0.22349 0.23748 0.24359 0.25362 0.25675 0.26197 0.26650 0.27863 0.27955 0.28216 0.28842 0.29043 0.29769 0.29817 0.32019 0.33007 0.33657 0.35206 0.35794 0.36636 0.37456 0.38328 0.41249 0.42366 0.44062 0.44848 0.46545 0.47901 0.49137 0.50048 0.50141 0.51425 0.52180 0.52507 0.53256 0.54077 0.54816 0.55548 0.56259 0.60246 0.60684 0.62184 0.63530 0.64660 0.65920 0.67031 0.75964 0.90633 0.91058 0.92495 0.94327 0.94635 0.96010 0.96442 0.98290 0.99316 0.99955 1.00910 1.01573 1.03312 1.03928 1.06613 1.07505 1.08321 1.10620 1.14081 1.17022 1.17333 1.20429 1.22138 1.23325 1.25545 1.26822 1.29208 1.29718 1.31612 1.32624 1.33499 1.36485 1.37074 1.37886 1.38566 1.39586 1.40477 1.41882 1.42537 1.43142 1.45543 1.46692 1.47347 1.49245 1.49787 1.54042 1.57483 1.58324 1.59336 1.59670 1.61935 1.62818 1.64594 1.65983 1.70539 1.71377 1.73475 1.75111 1.78847 1.80959 1.83548 1.85879 1.90050 1.93752 1.97266 1.99594 1.99996 2.00286 2.05092 2.06024 2.13781 2.17193 2.18531 2.19697 2.20367 2.26199 2.27657 2.30722 2.34565 2.36791 2.41415 2.43091 2.49125 2.55725 2.59514 2.63049 2.63538 2.67757 2.68465 2.71233 2.73618 2.74707 2.76430 2.78147 2.82841 2.88933 3.09307 3.10452 3.10490 3.11452 3.13236 3.14904 3.16101 3.18196 3.20529 3.25396 3.25883 3.27078 3.28424 3.29869 3.31922 3.32329 3.44931 3.46612 3.50666 3.65270 3.67817 3.68607 3.77464 3.78745 3.79822 3.81206 3.81648 3.83446 3.83570 3.84026 3.85475 3.86030 3.88116 3.89178 3.90180 3.90406 3.91704 3.95341 3.95591 4.08602 4.20934 4.23287 4.35827 4.64264 4.65659 4.94976 4.95680 4.96853 5.05081 5.15363 5.19260 5.29327 5.33186 5.33972 5.39125 5.53442 5.59425 5.60705 5.61904 5.64457 5.67026 5.71633 5.73842 6.31131 6.33570 6.36007 6.40477 6.42880 6.46819 6.50514 6.62085 6.66810 14.53780 49.83546 49.84615 49.87996 49.88541 49.90581 49.96146 66.82327 66.83464 66.85066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.002733 -0.456971 -0.450867 -0.426957 -0.822965 0.360324 0.509601 0.336676 0.328940 0.358370 -0.558387 0.372794 -0.539742 0.506664 0.534377 0.492482 -0.682513 0.404433 -0.634257 0.341392 -0.660504 0.342948 0.341428 1.00000 -6.78588104e-01 1.95078715e+00 -4.01978727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7248 4.9584 -1.0217 5.3483 -23.5483 -54.8937 -46.2381 -13.9365 0.9531 -14.1649 18.0117 -13.3337 -4.6781 -13.9365 0.9531 -14.1649 -13.9469 0.7529 -8.6703 2.9167 17.3450 26.0315 -17.8287 7.2719 -7.6900 -2.8228 -1451.7440 -676.2102 -224.0081 -186.4884 13.8231 -82.1884 -54.3045 -36.0258 -31.7697 -224.1824 -230.6676 -138.2666 -111.8081 9.2196 3.3271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0202333 2.518E-9 2.605E-5 16.4769901,-7.8158294,-8.6611606,6.8428696,-4.0106341,9.844289 C01 [X(B1F3H13O6)] 1.0900101 1.7710852 -0.3205846 0.000090631 0.000021708 -0.000030593 -0.000014404 -0.000016622 0.000001958 -0.000046092 0.000011661 0.000056508 -0.000009802 0.000026264 0.000034333 -0.000018287 0.000003941 -0.000027287 0.000016194 -0.000013651 0.000033356 0.000001695 -0.000003573 0.000006896 0.000006147 -0.000026394 0.000025595 -0.000004114 0.000014547 -0.000041810 0.000005804 0.000021154 0.000009372 -0.000008302 -0.000021863 -0.000011651 0.000004284 0.000001319 -0.000021163 -0.000013485 -0.000043390 -0.000039707 0.000001994 -0.000004888 -0.000011679 0.000005843 0.000000842 0.000009038 0.000006996 -0.000001435 -0.000000254 0.000035276 0.000022470 -0.000063330 -0.000075865 -0.000021101 0.000002542 0.000002145 -0.000018957 0.000016343 0.000004233 -0.000001347 0.000038386 -0.000010183 -0.000000190 0.000016520 -0.000002518 0.000004043 0.000013724 0.000021811 0.000045462 -0.000017097 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.138,-.7816,.5623;-.3104,-.8167,-.7873;-.9535,-1.0252,1.432;1.0861,-1.8252,.7383;.7281,.533,.7971;-1.6663,.2723,-1.2833;1.8656,.8538,-.1698;2.8969,-1.8586,-2.0681;-1.3645,3.0394,.8409;-2.7913,-.5957,1.1917;2.5954,.9113,-.8954;3.3588,1.3916,-.5359;-2.3577,.9489,-1.1109;-1.8394,1.7259,-.6424;2.8765,-.0816,-1.0826;-2.9538,.5197,-.3858;-.9251,2.6511,.0721;-.2877,1.9946,.4315;3.1157,-1.5232,-1.1878;2.4387,-1.8878,-.5893;-3.5829,-.1737,.8143;-4.1636,-.9001,.55;1.0449,.6312,1.7054; Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF84 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.138,-.7816,.5623;-.3104,-.8167,-.7873;-.9535,-1.0252,1.432;1.0861,-1.8252,.7383;.7281,.533,.7971;-1.6663,.2723,-1.2833;1.8656,.8538,-.1698;2.8969,-1.8586,-2.0681;-1.3645,3.0394,.8409;-2.7913,-.5957,1.1917;2.5954,.9113,-.8954;3.3588,1.3916,-.5359;-2.3577,.9489,-1.1109;-1.8394,1.7259,-.6424;2.8765,-.0816,-1.0826;-2.9538,.5197,-.3858;-.9251,2.6511,.0721;-.2877,1.9946,.4315;3.1157,-1.5232,-1.1878;2.4387,-1.8878,-.5893;-3.5829,-.1737,.8143;-4.1636,-.9001,.55;1.0449,.6312,1.7054; Optimization basicity/ CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF84/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 18 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4226 1.4168 1.4209 1.46 1.8084 1.5269 1.8171 0.9669 0.9827 1.0308 0.9671 0.9669 0.9732 0.971 1.0487 1.0449 1.0321 1.4841 1.4651 1.5222 0.9831 0.9744 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 4 1 1 1 1 7 7 18 2 7 7 12 6 6 14 9 9 14 5 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 5 5 5 6 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 6 7 18 23 18 23 23 13 12 15 15 14 16 16 14 18 18 17 15 20 20 16 22 22 109.5897 108.044 107.589 108.1664 111.5587 111.8221 118.7957 112.8526 117.7728 112.0247 96.8945 109.2349 106.8817 153.3937 108.8812 105.2236 108.8823 103.9787 104.0817 106.3064 110.6808 105.796 99.156 166.6991 111.7008 105.787 102.1592 99.6173 105.5913 112.0183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 171.2008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2765 171.4297 169.4183 175.2893 178.0105 182.1531 177.457 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 18 18 23 23 1 7 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 9 14 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 17 17 2 2 2 5 5 5 5 5 5 5 5 5 6 11 11 11 11 11 11 18 18 18 13 13 19 19 19 19 17 17 17 17 21 21 21 21 18 18 6 6 6 7 18 23 7 18 23 7 18 23 13 12 15 12 15 12 15 17 17 17 14 16 8 20 8 20 9 18 9 18 10 22 10 22 5 5 55.5288 173.1734 -65.9361 -57.0231 54.6414 179.1882 -177.2504 -65.5859 58.9609 61.4637 173.1283 -62.325 -1.9001 -143.0928 -27.159 93.3617 -150.7045 -18.9226 97.0112 -31.8056 88.5788 -158.8717 52.7374 -58.4088 115.6909 4.3488 -129.4126 119.2453 -138.0821 -28.5857 -30.6495 78.8468 33.4961 -76.3233 -73.4511 176.7295 133.4514 18.7838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00111 0.00141 0.00182 0.00226 0.00335 0.00601 0.00676 0.00752 0.00893 0.00966 0.01125 0.01224 0.01432 0.01769 0.01887 0.02240 0.02297 0.02408 0.02533 0.02794 0.03076 0.03345 0.03469 0.03703 0.04104 0.04430 0.04524 0.04843 0.05273 0.05475 0.05889 0.06077 0.06396 0.06821 0.06900 0.08454 0.08696 0.09039 0.09654 0.10731 0.12847 0.13181 0.15513 0.21856 0.23477 0.24282 0.29726 0.31618 0.32847 0.33465 0.35476 0.38018 0.43268 0.47293 0.48324 0.48985 0.50796 0.52112 0.52152 0.52198 0.52216 0.75482 Angle between quadratic step and forces= 79.74 degrees. 1 2 3 0.00132376 0.00000689 0.00000000 0.00001246 0.00000319 0.00000319 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.68831 2.67736 2.68514 2.75900 3.41736 2.88551 3.43378 1.82721 1.85699 1.94788 1.82753 1.82722 1.83914 1.83483 1.98182 1.97458 1.95044 2.80457 2.76857 2.87647 1.85775 1.84137 1.82697 1.91270 1.88572 1.87778 1.88786 1.94707 1.95166 2.07338 1.96965 2.05552 1.95520 1.69113 1.90651 1.86544 2.67722 1.90034 1.83650 1.90036 1.81477 1.81657 1.85540 1.93174 1.84649 1.73060 2.90945 1.94955 1.84633 1.78301 1.73865 1.84292 1.95509 2.98802 2.97189 2.99201 2.95691 3.05937 3.10687 3.17917 3.09721 0.96916 3.02245 -1.15080 -0.99524 0.95367 3.12742 -3.09360 -1.14469 1.02906 1.07274 3.02166 -1.08778 -0.03316 -2.49744 -0.47401 1.62947 -2.63029 -0.33026 1.69316 -0.55511 1.54599 -2.77283 0.92044 -1.01943 2.01919 0.07590 -2.25868 2.08122 -2.40999 -0.49891 -0.53494 1.37614 0.58462 -1.33209 -1.28196 3.08451 2.32917 0.32784 0.00000 0.00006 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00023 -0.00028 -0.00004 -0.00442 -0.00061 0.00056 0.00003 0.00016 0.00017 0.00000 0.00001 -0.00003 0.00001 -0.00022 -0.00020 -0.00015 0.00085 0.00057 0.00070 -0.00005 -0.00002 0.00001 -0.00025 0.00004 -0.00007 0.00012 -0.00004 0.00018 -0.00205 0.00000 0.00006 0.00004 0.00262 -0.00170 -0.00094 0.00454 0.00012 0.00018 0.00000 -0.00027 -0.00012 -0.00005 0.00025 0.00013 -0.00130 -0.00052 0.00006 0.00003 -0.00021 -0.00042 0.00001 -0.00031 0.00038 -0.00138 -0.00009 -0.00035 0.00020 -0.00004 -0.00024 0.00043 0.00065 0.00067 0.00088 -0.00103 0.00244 0.00120 -0.00066 0.00281 0.00157 -0.00092 0.00256 0.00131 -0.00206 0.00071 0.00091 -0.00075 -0.00055 -0.00036 -0.00017 -0.02143 -0.01961 -0.02069 0.00148 0.00168 -0.00083 -0.00073 -0.00057 -0.00047 0.00008 -0.00051 -0.00044 -0.00102 -0.00232 -0.00192 -0.00193 -0.00153 0.01985 0.02005 0.00025 0.00023 -0.00028 -0.00004 -0.00442 -0.00061 0.00056 0.00003 0.00017 0.00017 0.00000 0.00001 -0.00003 0.00001 -0.00022 -0.00020 -0.00015 0.00085 0.00057 0.00070 -0.00005 -0.00002 0.00001 -0.00025 0.00004 -0.00007 0.00012 -0.00004 0.00018 -0.00205 0.00000 0.00005 0.00004 0.00262 -0.00170 -0.00093 0.00454 0.00012 0.00018 0.00000 -0.00026 -0.00012 -0.00005 0.00025 0.00013 -0.00131 -0.00055 0.00006 0.00003 -0.00021 -0.00042 0.00001 -0.00031 0.00038 -0.00138 -0.00009 -0.00036 0.00020 -0.00004 -0.00024 0.00043 0.00064 0.00067 0.00088 -0.00103 0.00244 0.00120 -0.00066 0.00281 0.00157 -0.00092 0.00256 0.00131 -0.00206 0.00071 0.00091 -0.00075 -0.00055 -0.00036 -0.00017 -0.02143 -0.01961 -0.02069 0.00148 0.00168 -0.00083 -0.00073 -0.00057 -0.00047 0.00008 -0.00051 -0.00043 -0.00102 -0.00232 -0.00192 -0.00193 -0.00153 0.01985 0.02005 2.68855 2.67758 2.68486 2.75896 3.41294 2.88490 3.43433 1.82724 1.85716 1.94805 1.82753 1.82724 1.83911 1.83484 1.98160 1.97438 1.95029 2.80542 2.76913 2.87716 1.85770 1.84135 1.82698 1.91245 1.88577 1.87771 1.88798 1.94703 1.95185 2.07133 1.96965 2.05557 1.95524 1.69375 1.90481 1.86451 2.68177 1.90045 1.83668 1.90036 1.81451 1.81644 1.85534 1.93199 1.84662 1.72928 2.90890 1.94960 1.84636 1.78280 1.73823 1.84292 1.95478 2.98840 2.97050 2.99193 2.95655 3.05958 3.10683 3.17894 3.09763 0.96980 3.02312 -1.14993 -0.99627 0.95611 3.12862 -3.09426 -1.14188 1.03063 1.07183 3.02421 -1.08646 -0.03523 -2.49673 -0.47311 1.62872 -2.63084 -0.33062 1.69300 -0.57654 1.52638 -2.79353 0.92192 -1.01775 2.01836 0.07517 -2.25924 2.08075 -2.40991 -0.49943 -0.53537 1.37511 0.58230 -1.33401 -1.28389 3.08298 2.34902 0.34789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.005713 0.001324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.468818e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 699.9172917928 23 23 23 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) -0.0235415268 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.416796 2.320047 0.000000 1.420915 2.301087 2.298177 0.000000 1.460001 2.326080 2.378885 2.385985 0.000000 2.787906 1.808390 3.092625 4.007770 3.182649 0.000000 2.488926 2.811842 3.747481 2.934135 1.526947 3.748575 0.000000 3.961030 3.607279 5.269796 3.339969 4.316552 5.096973 3.467579 0.000000 4.115321 4.316467 4.127911 5.448063 3.265482 3.501450 4.028908 7.114252 0.000000 3.001936 3.181220 1.902505 4.092894 3.716959 2.853848 5.063652 6.676529 3.920797 0.000000 3.321051 3.382457 4.664954 3.526380 2.548425 4.326718 1.030775 3.022973 4.819205 5.970178 0.000000 4.037563 4.289804 5.320669 4.139583 3.071548 5.202188 1.628802 3.622795 5.188529 6.690060 0.970951 0.000000 3.467456 2.722809 3.512177 4.793307 3.651864 0.982677 4.327921 6.034026 3.027557 2.806363 4.957941 5.762404 0.000000 3.413082 2.970418 3.557613 4.803697 3.176060 1.597983 3.835411 6.108440 2.037432 3.108034 4.516025 5.209986 1.044904 0.000000 3.270278 3.283854 4.677895 3.092119 2.920013 4.560948 1.652288 2.032103 5.605959 6.128631 1.048733 1.643674 5.334776 5.069505 0.000000 3.486005 2.989164 3.113299 4.804590 3.867360 1.588861 4.835789 6.535865 3.221727 1.938849 5.586314 6.374324 1.032126 1.662144 5.902529 0.000000 3.626860 3.625190 3.919877 4.952411 2.782990 2.836418 3.328129 6.286908 0.966925 3.908688 4.044327 4.506383 2.519826 1.484114 4.822101 2.977989 0.000000 2.811712 3.064206 3.250158 4.070942 1.817076 2.794177 2.509872 5.588970 1.555281 3.681758 3.353560 3.820504 2.785255 1.906137 4.076146 3.154632 0.983079 0.000000 3.532572 3.521009 4.865186 2.814274 3.724002 5.108818 2.872098 0.967086 6.708594 6.435407 2.506531 2.996605 6.006288 5.950312 1.465062 6.454138 5.944703 5.155548 0.000000 2.800473 2.957000 4.041895 1.896252 3.272353 4.690225 2.832040 1.548380 6.386486 5.673969 2.820092 3.406371 5.596832 5.600265 1.922826 5.909052 5.688020 4.852608 0.974412 0.000000 3.778716 3.699769 2.832008 4.953142 4.368617 2.876182 5.631166 7.289381 3.904609 0.973229 6.501680 7.242957 2.543205 2.961521 6.732812 1.522160 3.948995 3.963151 7.120471 6.416236 0.000000 4.303273 4.079527 3.331367 5.333954 5.103292 3.312380 6.320169 7.590994 4.841372 1.545202 7.145196 7.938313 3.072206 3.703995 7.273090 2.086884 4.829832 4.838981 7.509732 6.772264 0.966793 0.000000 2.031091 3.185428 2.610048 2.640335 0.966918 4.051105 2.058955 4.885512 3.514545 4.060227 3.040831 3.309896 4.428348 3.876787 3.411108 4.513924 3.260070 2.292842 4.159359 3.681540 4.781060 5.550506 0.000000 BF3H13O6(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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2615,-.8124,-.3742;-.0691,-.5218,1.0051;.8726,-1.4958,-.8784;-1.3855,-1.6739,-.4899;-.4756,.4551,-1.0664;1.4018,.405,1.5031;-1.6517,1.2482,-.5012;-3.6008,-.5425,1.739;2.1265,2.4176,-1.2689;2.6918,-1.3497,-.3412;-2.4592,1.6494,-.0018;-3.0153,2.1285,-.6374;2.2524,.8641,1.3267;2.0194,1.545,.5691;-2.9945,.8249,.3635;2.8441,.1385,.8922;1.4841,2.362,-.5484;.7799,1.753,-.8641;-3.5819,-.4522,.7763;-2.9191,-1.0939,.4628;3.4852,-.9827,.0867;3.8244,-1.6883,.654;-.6018,.3323,-2.0171; 1.2200356 0.5826383 0.4804573 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= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020233257731 -784.020233258 1 7.814055516167e+02 -3.243926031362e+03 9.785955945061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 8.44D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.28D+00 1.29D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.70D-02 1.80D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.55D-05 6.50D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.45D-08 2.53D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-10 9.99D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-13 2.61D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.48D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.437 -1.481 80.291 -1.829 -1.946 76.187 76.983 -1.132 75.872 -1.661 -1.382 74.292 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7334.700S Wed Jun 28 22:22:10 2023 -24.65857 -24.65458 -24.65329 -19.20113 -19.19407 -19.15598 -19.15166 -19.14791 -19.14341 -6.86985 -1.21062 -1.16876 -1.16478 -1.10243 -1.09832 -1.04306 -1.04008 -1.03525 -1.02381 -0.60084 -0.59470 -0.58556 -0.58383 -0.57791 -0.56267 -0.55708 -0.55176 -0.53364 -0.51367 -0.50907 -0.45490 -0.44958 -0.43932 -0.43148 -0.42690 -0.42168 -0.41519 -0.41084 -0.40029 -0.39689 -0.38293 -0.37686 -0.35508 -0.35033 -0.34759 -0.34034 -0.01094 0.01274 0.02210 0.02794 0.05995 0.07250 0.08154 0.08872 0.10218 0.11673 0.12805 0.13370 0.13584 0.14138 0.14482 0.15559 0.15982 0.16320 0.16930 0.17460 0.17900 0.18562 0.19166 0.19813 0.20488 0.21607 0.21988 0.22349 0.23748 0.24359 0.25362 0.25675 0.26197 0.26650 0.27863 0.27955 0.28216 0.28842 0.29043 0.29769 0.29817 0.32019 0.33007 0.33657 0.35206 0.35794 0.36636 0.37456 0.38328 0.41249 0.42366 0.44062 0.44848 0.46545 0.47901 0.49137 0.50048 0.50141 0.51425 0.52180 0.52507 0.53256 0.54077 0.54816 0.55548 0.56259 0.60246 0.60684 0.62184 0.63530 0.64660 0.65920 0.67031 0.75964 0.90633 0.91058 0.92495 0.94327 0.94635 0.96010 0.96442 0.98290 0.99316 0.99955 1.00910 1.01573 1.03312 1.03928 1.06613 1.07505 1.08321 1.10620 1.14081 1.17022 1.17333 1.20429 1.22138 1.23325 1.25545 1.26822 1.29208 1.29718 1.31612 1.32624 1.33499 1.36485 1.37074 1.37886 1.38566 1.39586 1.40477 1.41882 1.42537 1.43142 1.45543 1.46692 1.47347 1.49245 1.49787 1.54042 1.57483 1.58324 1.59336 1.59670 1.61935 1.62818 1.64594 1.65983 1.70539 1.71377 1.73475 1.75111 1.78847 1.80959 1.83548 1.85879 1.90050 1.93752 1.97266 1.99594 1.99996 2.00286 2.05092 2.06024 2.13781 2.17193 2.18531 2.19697 2.20367 2.26199 2.27657 2.30722 2.34565 2.36791 2.41415 2.43091 2.49125 2.55725 2.59514 2.63049 2.63538 2.67757 2.68465 2.71233 2.73618 2.74707 2.76430 2.78147 2.82841 2.88933 3.09307 3.10452 3.10490 3.11452 3.13236 3.14904 3.16101 3.18196 3.20529 3.25396 3.25883 3.27078 3.28424 3.29869 3.31922 3.32329 3.44931 3.46612 3.50666 3.65270 3.67817 3.68607 3.77464 3.78745 3.79822 3.81206 3.81648 3.83446 3.83570 3.84026 3.85475 3.86030 3.88116 3.89178 3.90180 3.90406 3.91704 3.95341 3.95591 4.08602 4.20934 4.23287 4.35827 4.64264 4.65659 4.94976 4.95680 4.96853 5.05081 5.15363 5.19260 5.29327 5.33185 5.33972 5.39125 5.53442 5.59425 5.60705 5.61904 5.64457 5.67026 5.71633 5.73842 6.31131 6.33570 6.36007 6.40477 6.42880 6.46819 6.50514 6.62085 6.66810 14.53780 49.83546 49.84615 49.87996 49.88541 49.90581 49.96146 66.82327 66.83464 66.85066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.002733 -0.456971 -0.450867 -0.426957 -0.822964 0.360324 0.509601 0.336676 0.328940 0.358370 -0.558387 0.372794 -0.539741 0.506664 0.534377 0.492482 -0.682513 0.404433 -0.634257 0.341392 -0.660504 0.342948 0.341428 1.00000 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 1.002733 -0.456971 -0.450867 -0.426957 -0.481536 0.858385 0.819729 0.050860 0.043811 0.040814 1.00000 -6.78588035e-01 1.95078709e+00 -4.01978633e-01 8.14371624e+01 -1.48087734e+00 8.02905934e+01 -1.82916956e+00 -1.94556486e+00 7.61871366e+01 -0.0009 0.0004 0.0010 10.9811 15.8626 30.7373 44.4929 45.2141 62.0785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0202333 1.832E-9 2.605E-5 0.1738223 0.1914304 -783.8288029 -783.8278587 -783.891207 16.4769905,-7.8158295,-8.661161,6.8428682,-4.0106325,9.8442901 C01 [X(B1F3H13O6)] 1.09001 1.7710851 -0.3205847 2.3894496 0.057123 -0.0530102 0.0776991 2.4136031 0.0164208 0.0263855 -0.0115333 2.1695889 -0.8064841 0.0844304 -0.2465014 0.0723567 -0.6610322 0.0019261 -0.3046116 0.033119 -1.1849948 -1.2498736 -0.1033567 0.3427112 -0.1265932 -0.6462689 0.0818923 0.3413793 0.0957321 -0.8329715 -1.0236048 0.3639648 0.0325594 0.3848108 -1.0555576 0.0309455 0.0395077 0.0535285 -0.653864 -1.2995668 -0.169969 0.1824686 -0.2098411 -1.4685997 -0.026159 0.1846217 -0.0565135 -0.9247576 0.6460913 -0.2144405 0.058043 -0.2390719 0.5672967 -0.0277458 0.0104996 0.0190394 0.4721987 1.1595184 0.1087589 -0.6243309 0.1225302 0.3911901 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.138,-.7816,.5623;-.3104,-.8167,-.7873;-.9535,-1.0252,1.432;1.0861,-1.8252,.7383;.7281,.533,.7971;-1.6663,.2723,-1.2833;1.8656,.8538,-.1698;2.8969,-1.8586,-2.0681;-1.3645,3.0394,.8409;-2.7913,-.5957,1.1917;2.5954,.9113,-.8954;3.3588,1.3916,-.5359;-2.3577,.9489,-1.1109;-1.8394,1.7259,-.6424;2.8765,-.0816,-1.0826;-2.9538,.5197,-.3858;-.9251,2.6511,.0721;-.2877,1.9946,.4315;3.1157,-1.5232,-1.1878;2.4387,-1.8878,-.5893;-3.5829,-.1737,.8143;-4.1636,-.9001,.55;1.0449,.6312,1.7054; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.138,-.7816,.5623;-.3104,-.8167,-.7873;-.9535,-1.0252,1.432;1.0861,-1.8252,.7383;.7281,.533,.7971;-1.6663,.2723,-1.2833;1.8656,.8538,-.1698;2.8969,-1.8586,-2.0681;-1.3645,3.0394,.8409;-2.7913,-.5957,1.1917;2.5954,.9113,-.8954;3.3588,1.3916,-.5359;-2.3577,.9489,-1.1109;-1.8394,1.7259,-.6424;2.8765,-.0816,-1.0826;-2.9538,.5197,-.3858;-.9251,2.6511,.0721;-.2877,1.9946,.4315;3.1157,-1.5232,-1.1878;2.4387,-1.8878,-.5893;-3.5829,-.1737,.8143;-4.1636,-.9001,.55;1.0449,.6312,1.7054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 699.9172917928 23 23 23 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) -0.0235415268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.416796 2.320047 0.000000 1.420915 2.301087 2.298177 0.000000 1.460001 2.326080 2.378885 2.385985 0.000000 2.787906 1.808390 3.092625 4.007770 3.182649 0.000000 2.488926 2.811842 3.747481 2.934135 1.526947 3.748575 0.000000 3.961030 3.607279 5.269796 3.339969 4.316552 5.096973 3.467579 0.000000 4.115321 4.316467 4.127911 5.448063 3.265482 3.501450 4.028908 7.114252 0.000000 3.001936 3.181220 1.902505 4.092894 3.716959 2.853848 5.063652 6.676529 3.920797 0.000000 3.321051 3.382457 4.664954 3.526380 2.548425 4.326718 1.030775 3.022973 4.819205 5.970178 0.000000 4.037563 4.289804 5.320669 4.139583 3.071548 5.202188 1.628802 3.622795 5.188529 6.690060 0.970951 0.000000 3.467456 2.722809 3.512177 4.793307 3.651864 0.982677 4.327921 6.034026 3.027557 2.806363 4.957941 5.762404 0.000000 3.413082 2.970418 3.557613 4.803697 3.176060 1.597983 3.835411 6.108440 2.037432 3.108034 4.516025 5.209986 1.044904 0.000000 3.270278 3.283854 4.677895 3.092119 2.920013 4.560948 1.652288 2.032103 5.605959 6.128631 1.048733 1.643674 5.334776 5.069505 0.000000 3.486005 2.989164 3.113299 4.804590 3.867360 1.588861 4.835789 6.535865 3.221727 1.938849 5.586314 6.374324 1.032126 1.662144 5.902529 0.000000 3.626860 3.625190 3.919877 4.952411 2.782990 2.836418 3.328129 6.286908 0.966925 3.908688 4.044327 4.506383 2.519826 1.484114 4.822101 2.977989 0.000000 2.811712 3.064206 3.250158 4.070942 1.817076 2.794177 2.509872 5.588970 1.555281 3.681758 3.353560 3.820504 2.785255 1.906137 4.076146 3.154632 0.983079 0.000000 3.532572 3.521009 4.865186 2.814274 3.724002 5.108818 2.872098 0.967086 6.708594 6.435407 2.506531 2.996605 6.006288 5.950312 1.465062 6.454138 5.944703 5.155548 0.000000 2.800473 2.957000 4.041895 1.896252 3.272353 4.690225 2.832040 1.548380 6.386486 5.673969 2.820092 3.406371 5.596832 5.600265 1.922826 5.909052 5.688020 4.852608 0.974412 0.000000 3.778716 3.699769 2.832008 4.953142 4.368617 2.876182 5.631166 7.289381 3.904609 0.973229 6.501680 7.242957 2.543205 2.961521 6.732812 1.522160 3.948995 3.963151 7.120471 6.416236 0.000000 4.303273 4.079527 3.331367 5.333954 5.103292 3.312380 6.320169 7.590994 4.841372 1.545202 7.145196 7.938313 3.072206 3.703995 7.273090 2.086884 4.829832 4.838981 7.509732 6.772264 0.966793 0.000000 2.031091 3.185428 2.610048 2.640335 0.966918 4.051105 2.058955 4.885512 3.514545 4.060227 3.040831 3.309896 4.428348 3.876787 3.411108 4.513924 3.260070 2.292842 4.159359 3.681540 4.781060 5.550506 0.000000 BF3H13O6(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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2615,-.8124,-.3742;-.0691,-.5218,1.0051;.8726,-1.4958,-.8784;-1.3855,-1.6739,-.4899;-.4756,.4551,-1.0664;1.4018,.405,1.5031;-1.6517,1.2482,-.5012;-3.6008,-.5425,1.739;2.1265,2.4176,-1.2689;2.6918,-1.3497,-.3412;-2.4592,1.6494,-.0018;-3.0153,2.1285,-.6374;2.2524,.8641,1.3267;2.0194,1.545,.5691;-2.9945,.8249,.3635;2.8441,.1385,.8922;1.4841,2.362,-.5484;.7799,1.753,-.8641;-3.5819,-.4522,.7763;-2.9191,-1.0939,.4628;3.4852,-.9827,.0867;3.8244,-1.6883,.654;-.6018,.3323,-2.0171; 1.2200356 0.5826383 0.4804573 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= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020233257728 -784.020233258 1 7.814055556277e+02 -3.243926031240e+03 9.785955903725e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT126.200S Wed Jun 28 22:22:28 2023 -24.65857 -24.65458 -24.65329 -19.20113 -19.19407 -19.15598 -19.15166 -19.14791 -19.14341 -6.86985 -1.21062 -1.16876 -1.16478 -1.10243 -1.09832 -1.04306 -1.04008 -1.03525 -1.02381 -0.60084 -0.59470 -0.58556 -0.58383 -0.57791 -0.56267 -0.55708 -0.55176 -0.53364 -0.51367 -0.50907 -0.45490 -0.44958 -0.43932 -0.43148 -0.42690 -0.42168 -0.41519 -0.41084 -0.40029 -0.39689 -0.38293 -0.37686 -0.35508 -0.35033 -0.34759 -0.34034 -0.01094 0.01274 0.02210 0.02794 0.05995 0.07250 0.08154 0.08872 0.10218 0.11673 0.12805 0.13370 0.13584 0.14138 0.14482 0.15559 0.15982 0.16320 0.16930 0.17460 0.17900 0.18562 0.19166 0.19813 0.20488 0.21607 0.21988 0.22349 0.23748 0.24359 0.25362 0.25675 0.26197 0.26650 0.27863 0.27955 0.28216 0.28842 0.29043 0.29769 0.29817 0.32019 0.33007 0.33657 0.35206 0.35794 0.36636 0.37456 0.38328 0.41249 0.42366 0.44062 0.44848 0.46545 0.47901 0.49137 0.50048 0.50141 0.51425 0.52180 0.52507 0.53256 0.54077 0.54816 0.55548 0.56259 0.60246 0.60684 0.62184 0.63530 0.64660 0.65920 0.67031 0.75964 0.90633 0.91058 0.92495 0.94327 0.94635 0.96010 0.96442 0.98290 0.99316 0.99955 1.00910 1.01573 1.03312 1.03928 1.06613 1.07505 1.08321 1.10620 1.14081 1.17022 1.17333 1.20429 1.22138 1.23325 1.25545 1.26822 1.29208 1.29718 1.31612 1.32624 1.33499 1.36485 1.37074 1.37886 1.38566 1.39586 1.40477 1.41882 1.42537 1.43142 1.45543 1.46692 1.47347 1.49245 1.49787 1.54042 1.57483 1.58324 1.59336 1.59670 1.61935 1.62818 1.64594 1.65983 1.70539 1.71377 1.73475 1.75111 1.78847 1.80959 1.83548 1.85879 1.90050 1.93752 1.97266 1.99594 1.99996 2.00286 2.05092 2.06024 2.13781 2.17193 2.18531 2.19697 2.20367 2.26199 2.27657 2.30722 2.34565 2.36791 2.41415 2.43091 2.49125 2.55725 2.59514 2.63049 2.63538 2.67757 2.68465 2.71233 2.73618 2.74707 2.76430 2.78147 2.82841 2.88933 3.09307 3.10452 3.10490 3.11452 3.13236 3.14904 3.16101 3.18196 3.20529 3.25396 3.25883 3.27078 3.28424 3.29869 3.31922 3.32329 3.44931 3.46612 3.50666 3.65270 3.67817 3.68607 3.77464 3.78745 3.79822 3.81206 3.81648 3.83446 3.83570 3.84026 3.85475 3.86030 3.88116 3.89178 3.90180 3.90406 3.91704 3.95341 3.95591 4.08602 4.20934 4.23287 4.35826 4.64264 4.65659 4.94976 4.95680 4.96853 5.05081 5.15363 5.19260 5.29327 5.33186 5.33972 5.39125 5.53442 5.59425 5.60705 5.61904 5.64457 5.67026 5.71633 5.73842 6.31131 6.33570 6.36007 6.40477 6.42880 6.46819 6.50514 6.62085 6.66810 14.53780 49.83546 49.84615 49.87996 49.88541 49.90581 49.96146 66.82327 66.83464 66.85066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.002733 -0.456971 -0.450867 -0.426957 -0.822965 0.360325 0.509601 0.336676 0.328940 0.358370 -0.558386 0.372794 -0.539742 0.506664 0.534377 0.492482 -0.682513 0.404433 -0.634257 0.341392 -0.660504 0.342948 0.341428 1.00000 -1.7248 4.9584 -1.0217 5.3483 -23.5483 -54.8937 -46.2381 -13.9365 0.9531 -14.1649 18.0117 -13.3337 -4.6781 -13.9365 0.9531 -14.1649 -13.9469 0.7529 -8.6703 2.9167 17.3450 26.0315 -17.8287 7.2719 -7.6900 -2.8228 -1451.7441 -676.2102 -224.0080 -186.4884 13.8231 -82.1884 -54.3045 -36.0258 -31.7697 -224.1824 -230.6677 -138.2666 -111.8081 9.2196 3.3271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF84 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0202333 RMSD=2.890e-09 Dipole=1.09001,1.7710852,-0.3205846 Quadrupole=16.4769897,-7.8158293,-8.6611604,6.8428705,-4.0106353,9.8442881 PG=C01 [X(B1F3H13O6)] 0 0.1380428663 -0.7816392985 0.5622785834 0 -0.3103840634 -0.8166780981 -0.7873330819 0 -0.9535367392 -1.0252252402 1.4320089575 0 1.086148359 -1.8252489581 0.7382762389 0 0.7281291554 0.5329878615 0.7971356943 0 -1.66627843 0.2722965387 -1.2832742628 0 1.8655556553 0.8537627188 -0.1697828662 0 2.8968831397 -1.8586194282 -2.0680587878 0 -1.3645392851 3.0394180766 0.8409072989 0 -2.7912728989 -0.5956929998 1.1916865028 0 2.595381701 0.9112853015 -0.8954154311 0 3.3587972613 1.3915529176 -0.535852156 0 -2.3577320838 0.9489277355 -1.1108911159 0 -1.8393573731 1.7258850456 -0.6424366145 0 2.8764894599 -0.0815843154 -1.0825777604 0 -2.9538435137 0.5197385865 -0.3858173211 0 -0.9250526976 2.6511010427 0.0721380755 0 -0.2876735578 1.9945810141 0.4315465535 0 3.1156954492 -1.5231502528 -1.1878108494 0 2.4386908201 -1.8877626508 -0.5893123257 0 -3.582918223 -0.1736890033 0.8143467536 0 -4.1635822815 -0.900075116 0.5499949967 0 1.0448946616 0.6312412199 1.7053962291 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.138,-.7816,.5623;-.3104,-.8167,-.7873;-.9535,-1.0252,1.432;1.0861,-1.8252,.7383;.7281,.533,.7971;-1.6663,.2723,-1.2833;1.8656,.8538,-.1698;2.8969,-1.8586,-2.0681;-1.3645,3.0394,.8409;-2.7913,-.5957,1.1917;2.5954,.9113,-.8954;3.3588,1.3916,-.5359;-2.3577,.9489,-1.1109;-1.8394,1.7259,-.6424;2.8765,-.0816,-1.0826;-2.9538,.5197,-.3858;-.9251,2.6511,.0721;-.2877,1.9946,.4315;3.1157,-1.5232,-1.1878;2.4387,-1.8878,-.5893;-3.5829,-.1737,.8143;-4.1636,-.9001,.55;1.0449,.6312,1.7054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 699.9172917928 23 23 23 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) -0.0235415268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.416796 2.320047 0.000000 1.420915 2.301087 2.298177 0.000000 1.460001 2.326080 2.378885 2.385985 0.000000 2.787906 1.808390 3.092625 4.007770 3.182649 0.000000 2.488926 2.811842 3.747481 2.934135 1.526947 3.748575 0.000000 3.961030 3.607279 5.269796 3.339969 4.316552 5.096973 3.467579 0.000000 4.115321 4.316467 4.127911 5.448063 3.265482 3.501450 4.028908 7.114252 0.000000 3.001936 3.181220 1.902505 4.092894 3.716959 2.853848 5.063652 6.676529 3.920797 0.000000 3.321051 3.382457 4.664954 3.526380 2.548425 4.326718 1.030775 3.022973 4.819205 5.970178 0.000000 4.037563 4.289804 5.320669 4.139583 3.071548 5.202188 1.628802 3.622795 5.188529 6.690060 0.970951 0.000000 3.467456 2.722809 3.512177 4.793307 3.651864 0.982677 4.327921 6.034026 3.027557 2.806363 4.957941 5.762404 0.000000 3.413082 2.970418 3.557613 4.803697 3.176060 1.597983 3.835411 6.108440 2.037432 3.108034 4.516025 5.209986 1.044904 0.000000 3.270278 3.283854 4.677895 3.092119 2.920013 4.560948 1.652288 2.032103 5.605959 6.128631 1.048733 1.643674 5.334776 5.069505 0.000000 3.486005 2.989164 3.113299 4.804590 3.867360 1.588861 4.835789 6.535865 3.221727 1.938849 5.586314 6.374324 1.032126 1.662144 5.902529 0.000000 3.626860 3.625190 3.919877 4.952411 2.782990 2.836418 3.328129 6.286908 0.966925 3.908688 4.044327 4.506383 2.519826 1.484114 4.822101 2.977989 0.000000 2.811712 3.064206 3.250158 4.070942 1.817076 2.794177 2.509872 5.588970 1.555281 3.681758 3.353560 3.820504 2.785255 1.906137 4.076146 3.154632 0.983079 0.000000 3.532572 3.521009 4.865186 2.814274 3.724002 5.108818 2.872098 0.967086 6.708594 6.435407 2.506531 2.996605 6.006288 5.950312 1.465062 6.454138 5.944703 5.155548 0.000000 2.800473 2.957000 4.041895 1.896252 3.272353 4.690225 2.832040 1.548380 6.386486 5.673969 2.820092 3.406371 5.596832 5.600265 1.922826 5.909052 5.688020 4.852608 0.974412 0.000000 3.778716 3.699769 2.832008 4.953142 4.368617 2.876182 5.631166 7.289381 3.904609 0.973229 6.501680 7.242957 2.543205 2.961521 6.732812 1.522160 3.948995 3.963151 7.120471 6.416236 0.000000 4.303273 4.079527 3.331367 5.333954 5.103292 3.312380 6.320169 7.590994 4.841372 1.545202 7.145196 7.938313 3.072206 3.703995 7.273090 2.086884 4.829832 4.838981 7.509732 6.772264 0.966793 0.000000 2.031091 3.185428 2.610048 2.640335 0.966918 4.051105 2.058955 4.885512 3.514545 4.060227 3.040831 3.309896 4.428348 3.876787 3.411108 4.513924 3.260070 2.292842 4.159359 3.681540 4.781060 5.550506 0.000000 BF3H13O6(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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2615,-.8124,-.3742;-.0691,-.5218,1.0051;.8726,-1.4958,-.8784;-1.3855,-1.6739,-.4899;-.4756,.4551,-1.0664;1.4018,.405,1.5031;-1.6517,1.2482,-.5012;-3.6008,-.5425,1.739;2.1265,2.4176,-1.2689;2.6918,-1.3497,-.3412;-2.4592,1.6494,-.0018;-3.0153,2.1285,-.6374;2.2524,.8641,1.3267;2.0194,1.545,.5691;-2.9945,.8249,.3635;2.8441,.1385,.8922;1.4841,2.362,-.5484;.7799,1.753,-.8641;-3.5819,-.4522,.7763;-2.9191,-1.0939,.4628;3.4852,-.9827,.0867;3.8244,-1.6883,.654;-.6018,.3323,-2.0171; 1.2200356 0.5826383 0.4804573 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= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020233257728 -784.020233258 1 7.814055556277e+02 -3.243926031240e+03 9.785955903725e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1219.600S Wed Jun 28 22:25:20 2023 -24.65857 -24.65458 -24.65329 -19.20113 -19.19407 -19.15598 -19.15166 -19.14791 -19.14341 -6.86985 -1.21062 -1.16876 -1.16478 -1.10243 -1.09832 -1.04306 -1.04008 -1.03525 -1.02381 -0.60084 -0.59470 -0.58556 -0.58383 -0.57791 -0.56267 -0.55708 -0.55176 -0.53364 -0.51367 -0.50907 -0.45490 -0.44958 -0.43932 -0.43148 -0.42690 -0.42168 -0.41519 -0.41084 -0.40029 -0.39689 -0.38293 -0.37686 -0.35508 -0.35033 -0.34759 -0.34034 -0.01094 0.01274 0.02210 0.02794 0.05995 0.07250 0.08154 0.08872 0.10218 0.11673 0.12805 0.13370 0.13584 0.14138 0.14482 0.15559 0.15982 0.16320 0.16930 0.17460 0.17900 0.18562 0.19166 0.19813 0.20488 0.21607 0.21988 0.22349 0.23748 0.24359 0.25362 0.25675 0.26197 0.26650 0.27863 0.27955 0.28216 0.28842 0.29043 0.29769 0.29817 0.32019 0.33007 0.33657 0.35206 0.35794 0.36636 0.37456 0.38328 0.41249 0.42366 0.44062 0.44848 0.46545 0.47901 0.49137 0.50048 0.50141 0.51425 0.52180 0.52507 0.53256 0.54077 0.54816 0.55548 0.56259 0.60246 0.60684 0.62184 0.63530 0.64660 0.65920 0.67031 0.75964 0.90633 0.91058 0.92495 0.94327 0.94635 0.96010 0.96442 0.98290 0.99316 0.99955 1.00910 1.01573 1.03312 1.03928 1.06613 1.07505 1.08321 1.10620 1.14081 1.17022 1.17333 1.20429 1.22138 1.23325 1.25545 1.26822 1.29208 1.29718 1.31612 1.32624 1.33499 1.36485 1.37074 1.37886 1.38566 1.39586 1.40477 1.41882 1.42537 1.43142 1.45543 1.46692 1.47347 1.49245 1.49787 1.54042 1.57483 1.58324 1.59336 1.59670 1.61935 1.62818 1.64594 1.65983 1.70539 1.71377 1.73475 1.75111 1.78847 1.80959 1.83548 1.85879 1.90050 1.93752 1.97266 1.99594 1.99996 2.00286 2.05092 2.06024 2.13781 2.17193 2.18531 2.19697 2.20367 2.26199 2.27657 2.30722 2.34565 2.36791 2.41415 2.43091 2.49125 2.55725 2.59514 2.63049 2.63538 2.67757 2.68465 2.71233 2.73618 2.74707 2.76430 2.78147 2.82841 2.88933 3.09307 3.10452 3.10490 3.11452 3.13236 3.14904 3.16101 3.18196 3.20529 3.25396 3.25883 3.27078 3.28424 3.29869 3.31922 3.32329 3.44931 3.46612 3.50666 3.65270 3.67817 3.68607 3.77464 3.78745 3.79822 3.81206 3.81648 3.83446 3.83570 3.84026 3.85475 3.86030 3.88116 3.89178 3.90180 3.90406 3.91704 3.95341 3.95591 4.08602 4.20934 4.23287 4.35826 4.64264 4.65659 4.94976 4.95680 4.96853 5.05081 5.15363 5.19260 5.29327 5.33186 5.33972 5.39125 5.53442 5.59425 5.60705 5.61904 5.64457 5.67026 5.71633 5.73842 6.31131 6.33570 6.36007 6.40477 6.42880 6.46819 6.50514 6.62085 6.66810 14.53780 49.83546 49.84615 49.87996 49.88541 49.90581 49.96146 66.82327 66.83464 66.85066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.002733 -0.456971 -0.450867 -0.426957 -0.822965 0.360325 0.509601 0.336676 0.328940 0.358370 -0.558386 0.372794 -0.539742 0.506664 0.534377 0.492482 -0.682513 0.404433 -0.634257 0.341392 -0.660504 0.342948 0.341428 1.00000 -1.7248 4.9584 -1.0217 5.3483 -23.5483 -54.8937 -46.2381 -13.9365 0.9531 -14.1649 18.0117 -13.3337 -4.6781 -13.9365 0.9531 -14.1649 -13.9469 0.7529 -8.6703 2.9167 17.3450 26.0315 -17.8287 7.2719 -7.6900 -2.8228 -1451.7441 -676.2102 -224.0080 -186.4884 13.8231 -82.1884 -54.3045 -36.0258 -31.7697 -224.1824 -230.6677 -138.2666 -111.8081 9.2196 3.3271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF84 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0202333 RMSD=2.890e-09 Dipole=1.09001,1.7710852,-0.3205846 Quadrupole=16.4769897,-7.8158293,-8.6611604,6.8428705,-4.0106353,9.8442881 PG=C01 [X(B1F3H13O6)] 0 0.1380428663 -0.7816392985 0.5622785834 0 -0.3103840634 -0.8166780981 -0.7873330819 0 -0.9535367392 -1.0252252402 1.4320089575 0 1.086148359 -1.8252489581 0.7382762389 0 0.7281291554 0.5329878615 0.7971356943 0 -1.66627843 0.2722965387 -1.2832742628 0 1.8655556553 0.8537627188 -0.1697828662 0 2.8968831397 -1.8586194282 -2.0680587878 0 -1.3645392851 3.0394180766 0.8409072989 0 -2.7912728989 -0.5956929998 1.1916865028 0 2.595381701 0.9112853015 -0.8954154311 0 3.3587972613 1.3915529176 -0.535852156 0 -2.3577320838 0.9489277355 -1.1108911159 0 -1.8393573731 1.7258850456 -0.6424366145 0 2.8764894599 -0.0815843154 -1.0825777604 0 -2.9538435137 0.5197385865 -0.3858173211 0 -0.9250526976 2.6511010427 0.0721380755 0 -0.2876735578 1.9945810141 0.4315465535 0 3.1156954492 -1.5231502528 -1.1878108494 0 2.4386908201 -1.8877626508 -0.5893123257 0 -3.582918223 -0.1736890033 0.8143467536 0 -4.1635822815 -0.900075116 0.5499949967 0 1.0448946616 0.6312412199 1.7053962291 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.138,-.7816,.5623;-.3104,-.8167,-.7873;-.9535,-1.0252,1.432;1.0861,-1.8252,.7383;.7281,.533,.7971;-1.6663,.2723,-1.2833;1.8656,.8538,-.1698;2.8969,-1.8586,-2.0681;-1.3645,3.0394,.8409;-2.7913,-.5957,1.1917;2.5954,.9113,-.8954;3.3588,1.3916,-.5359;-2.3577,.9489,-1.1109;-1.8394,1.7259,-.6424;2.8765,-.0816,-1.0826;-2.9538,.5197,-.3858;-.9251,2.6511,.0721;-.2877,1.9946,.4315;3.1157,-1.5232,-1.1878;2.4387,-1.8878,-.5893;-3.5829,-.1737,.8143;-4.1636,-.9001,.55;1.0449,.6312,1.7054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 699.9172917928 23 23 23 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) -0.0235415268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422591 0.000000 1.416796 2.320047 0.000000 1.420915 2.301087 2.298177 0.000000 1.460001 2.326080 2.378885 2.385985 0.000000 2.787906 1.808390 3.092625 4.007770 3.182649 0.000000 2.488926 2.811842 3.747481 2.934135 1.526947 3.748575 0.000000 3.961030 3.607279 5.269796 3.339969 4.316552 5.096973 3.467579 0.000000 4.115321 4.316467 4.127911 5.448063 3.265482 3.501450 4.028908 7.114252 0.000000 3.001936 3.181220 1.902505 4.092894 3.716959 2.853848 5.063652 6.676529 3.920797 0.000000 3.321051 3.382457 4.664954 3.526380 2.548425 4.326718 1.030775 3.022973 4.819205 5.970178 0.000000 4.037563 4.289804 5.320669 4.139583 3.071548 5.202188 1.628802 3.622795 5.188529 6.690060 0.970951 0.000000 3.467456 2.722809 3.512177 4.793307 3.651864 0.982677 4.327921 6.034026 3.027557 2.806363 4.957941 5.762404 0.000000 3.413082 2.970418 3.557613 4.803697 3.176060 1.597983 3.835411 6.108440 2.037432 3.108034 4.516025 5.209986 1.044904 0.000000 3.270278 3.283854 4.677895 3.092119 2.920013 4.560948 1.652288 2.032103 5.605959 6.128631 1.048733 1.643674 5.334776 5.069505 0.000000 3.486005 2.989164 3.113299 4.804590 3.867360 1.588861 4.835789 6.535865 3.221727 1.938849 5.586314 6.374324 1.032126 1.662144 5.902529 0.000000 3.626860 3.625190 3.919877 4.952411 2.782990 2.836418 3.328129 6.286908 0.966925 3.908688 4.044327 4.506383 2.519826 1.484114 4.822101 2.977989 0.000000 2.811712 3.064206 3.250158 4.070942 1.817076 2.794177 2.509872 5.588970 1.555281 3.681758 3.353560 3.820504 2.785255 1.906137 4.076146 3.154632 0.983079 0.000000 3.532572 3.521009 4.865186 2.814274 3.724002 5.108818 2.872098 0.967086 6.708594 6.435407 2.506531 2.996605 6.006288 5.950312 1.465062 6.454138 5.944703 5.155548 0.000000 2.800473 2.957000 4.041895 1.896252 3.272353 4.690225 2.832040 1.548380 6.386486 5.673969 2.820092 3.406371 5.596832 5.600265 1.922826 5.909052 5.688020 4.852608 0.974412 0.000000 3.778716 3.699769 2.832008 4.953142 4.368617 2.876182 5.631166 7.289381 3.904609 0.973229 6.501680 7.242957 2.543205 2.961521 6.732812 1.522160 3.948995 3.963151 7.120471 6.416236 0.000000 4.303273 4.079527 3.331367 5.333954 5.103292 3.312380 6.320169 7.590994 4.841372 1.545202 7.145196 7.938313 3.072206 3.703995 7.273090 2.086884 4.829832 4.838981 7.509732 6.772264 0.966793 0.000000 2.031091 3.185428 2.610048 2.640335 0.966918 4.051105 2.058955 4.885512 3.514545 4.060227 3.040831 3.309896 4.428348 3.876787 3.411108 4.513924 3.260070 2.292842 4.159359 3.681540 4.781060 5.550506 0.000000 BF3H13O6(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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2615,-.8124,-.3742;-.0691,-.5218,1.0051;.8726,-1.4958,-.8784;-1.3855,-1.6739,-.4899;-.4756,.4551,-1.0664;1.4018,.405,1.5031;-1.6517,1.2482,-.5012;-3.6008,-.5425,1.739;2.1265,2.4176,-1.2689;2.6918,-1.3497,-.3412;-2.4592,1.6494,-.0018;-3.0153,2.1285,-.6374;2.2524,.8641,1.3267;2.0194,1.545,.5691;-2.9945,.8249,.3635;2.8441,.1385,.8922;1.4841,2.362,-.5484;.7799,1.753,-.8641;-3.5819,-.4522,.7763;-2.9191,-1.0939,.4628;3.4852,-.9827,.0867;3.8244,-1.6883,.654;-.6018,.3323,-2.0171; 1.2200356 0.5826383 0.4804573 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= 507 RedAO= T EigKep= 4.77D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.025100145688 -784.058601057822 -0.033500912134 -784.058747001859 -0.000145944036 -784.058896317794 -0.000149315935 -784.058903946216 -0.000007628422 -784.058904764872 -0.000000818656 -784.058904793953 -0.000000029081 -784.058904803736 -0.000000009783 -784.058904803749 -0.000000000013 -784.058904804 9 7.812947562537e+02 -3.244165126722e+03 9.789068136822e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2276.700S Wed Jun 28 22:30:06 2023 -24.65658 -24.65274 -24.65149 -19.20065 -19.19342 -19.15566 -19.15136 -19.14770 -19.14148 -6.85972 -1.20692 -1.16579 -1.16186 -1.10136 -1.09704 -1.04180 -1.03884 -1.03389 -1.02164 -0.59948 -0.59200 -0.58442 -0.58257 -0.57616 -0.56088 -0.55574 -0.55052 -0.53090 -0.51085 -0.50615 -0.45412 -0.44916 -0.43866 -0.43066 -0.42605 -0.42156 -0.41474 -0.41069 -0.39954 -0.39619 -0.38206 -0.37586 -0.35522 -0.35046 -0.34761 -0.33986 -0.01137 0.01217 0.02134 0.02735 0.05748 0.07052 0.07952 0.08633 0.09977 0.11505 0.12600 0.13151 0.13359 0.13840 0.14203 0.15251 0.15730 0.16121 0.16639 0.17167 0.17252 0.18295 0.18651 0.19147 0.20138 0.20973 0.21599 0.21987 0.22896 0.23291 0.24705 0.25069 0.25522 0.25752 0.26807 0.27272 0.27420 0.27803 0.28365 0.28981 0.29132 0.30331 0.31467 0.32431 0.33217 0.34809 0.35853 0.36417 0.37528 0.39126 0.40443 0.41449 0.42149 0.43054 0.44314 0.45082 0.47001 0.47831 0.48136 0.48597 0.49843 0.50598 0.50953 0.51420 0.52222 0.52433 0.53427 0.54204 0.56025 0.56400 0.58295 0.59297 0.59884 0.60769 0.61939 0.63800 0.63990 0.65476 0.66572 0.68546 0.69170 0.69680 0.70927 0.72714 0.73925 0.76526 0.77292 0.77864 0.79594 0.81498 0.81798 0.82090 0.83482 0.83793 0.84894 0.86643 0.87372 0.88620 0.89674 0.91299 0.92648 0.92967 0.93319 0.95026 0.96532 0.97686 0.99277 1.00116 1.01192 1.02458 1.02667 1.03687 1.04224 1.05300 1.05766 1.06410 1.07427 1.09416 1.10140 1.10753 1.10991 1.12267 1.14111 1.14857 1.16783 1.17328 1.18629 1.19891 1.20200 1.20679 1.21698 1.22231 1.24181 1.25077 1.25529 1.26603 1.27939 1.29686 1.30130 1.31653 1.32029 1.32753 1.34371 1.35543 1.35923 1.37109 1.38934 1.39470 1.40962 1.42359 1.43243 1.43684 1.44505 1.46093 1.47240 1.48396 1.48988 1.50050 1.50876 1.52416 1.53656 1.54453 1.55569 1.57834 1.59117 1.59850 1.61856 1.62934 1.63480 1.64212 1.65345 1.66434 1.68190 1.68591 1.69610 1.73139 1.74188 1.75644 1.77821 1.79918 1.81000 1.81124 1.83985 1.86396 1.88831 1.89633 1.93332 1.93915 1.97575 2.00577 2.02852 2.07553 2.09206 2.16402 2.19729 2.22752 2.23443 2.25869 2.26629 2.29294 2.30493 2.30887 2.35154 2.37706 2.53514 2.54438 2.59526 2.67457 2.70188 2.72022 2.72634 2.74369 2.75647 2.76471 2.78065 2.80245 2.81641 2.82607 2.85153 2.92002 2.94226 2.94998 2.98210 3.04774 3.10079 3.12645 3.14140 3.15300 3.18190 3.19554 3.21546 3.25506 3.27305 3.28560 3.31150 3.32812 3.33619 3.34407 3.37307 3.38479 3.39609 3.41419 3.42035 3.43442 3.43976 3.45528 3.46017 3.48714 3.49342 3.49531 3.53537 3.54436 3.55867 3.57477 3.64705 3.70460 3.71339 3.77637 3.82027 3.84055 3.85532 3.91117 3.93079 4.00249 4.01336 4.02952 4.04927 4.09093 4.09222 4.11893 4.13965 4.14437 4.16034 4.16576 4.20321 4.24212 4.25412 4.27503 4.29782 4.32474 4.36928 4.37317 4.39568 4.53723 4.58640 4.60363 4.62174 4.65339 4.66270 4.66913 4.67812 4.71450 4.71895 4.74148 4.75191 4.75851 4.77067 4.79170 4.82190 4.84030 4.84969 4.86908 4.88851 4.89145 4.91415 4.92862 4.94532 4.96076 4.98828 5.00736 5.02334 5.05005 5.06943 5.07854 5.08247 5.10287 5.11284 5.13188 5.13633 5.15134 5.15502 5.18285 5.18549 5.20024 5.22380 5.24719 5.26871 5.28142 5.28360 5.29679 5.33818 5.34698 5.37140 5.38207 5.39710 5.40712 5.41316 5.42653 5.45561 5.48101 5.49692 5.50132 5.55847 5.56161 5.57258 5.58301 5.59901 5.61711 5.63508 5.64868 5.68534 5.71172 5.72630 5.73700 5.74237 5.78477 5.80211 5.81174 5.83886 5.89393 5.91910 5.95805 6.11027 6.44008 6.46775 6.49965 6.52930 6.57634 6.59152 6.64117 6.64937 6.65598 6.66893 6.68028 6.69009 6.69974 6.71000 6.72744 6.77353 6.79234 6.80285 6.80709 6.86000 6.86886 6.91780 6.93144 6.97165 6.98416 6.99147 7.01373 7.01832 7.03426 7.05812 7.07163 7.10720 7.13920 7.14727 7.23899 7.34337 7.36567 7.38549 7.42325 7.43995 7.64407 8.05226 8.07708 14.35542 14.36318 14.37048 14.38551 14.38650 14.38856 14.38898 14.39642 14.39801 14.40532 14.41944 14.43467 14.45206 14.45444 14.45994 14.49088 14.51034 14.59570 14.65815 14.65852 14.67137 14.68474 14.82406 14.82463 14.90901 14.94328 14.98370 15.04077 15.04193 15.05066 16.01056 19.33375 19.35870 19.36030 19.37280 19.39081 19.39561 19.41705 19.43515 19.44179 19.47921 19.52952 19.56363 19.59972 19.62604 19.64035 49.95588 49.96527 50.01437 50.03316 50.05514 50.16720 66.98905 67.05576 67.06168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.377305 -0.491035 -0.513051 -0.515218 -1.074744 0.361889 0.665267 0.295993 0.296432 0.426819 -0.691616 0.326441 -0.649346 0.632520 0.673300 0.595845 -0.796857 0.510080 -0.684265 0.378968 -0.738984 0.303627 0.310629 1.00000 -1.7096 5.1249 -0.9131 5.4791 -22.3684 -54.1813 -46.0580 -13.5742 1.0162 -13.6536 18.5009 -13.3121 -5.1888 -13.5742 1.0162 -13.6536 -13.9170 2.7242 -8.0832 2.8492 18.1340 26.1829 -17.2088 7.2549 -7.2896 -2.6508 -1418.6005 -668.5631 -223.3320 -183.1835 13.5349 -79.5839 -52.3140 -34.6394 -30.3718 -224.1906 -229.5633 -138.1185 -109.1580 9.8488 3.6538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF84water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0589048 RMSD=9.366e-09 Dipole=1.0861899,1.8229637,-0.3793112 Quadrupole=16.6877876,-7.8748884,-8.8128992,6.4206687,-4.0643117,9.468789 PG=C01 [X(B1F3H13O6)] 0 0.1380428663 -0.7816392985 0.5622785834 0 -0.3103840634 -0.8166780981 -0.7873330819 0 -0.9535367392 -1.0252252402 1.4320089575 0 1.086148359 -1.8252489581 0.7382762389 0 0.7281291554 0.5329878615 0.7971356943 0 -1.66627843 0.2722965387 -1.2832742628 0 1.8655556553 0.8537627188 -0.1697828662 0 2.8968831397 -1.8586194282 -2.0680587878 0 -1.3645392851 3.0394180766 0.8409072989 0 -2.7912728989 -0.5956929998 1.1916865028 0 2.595381701 0.9112853015 -0.8954154311 0 3.3587972613 1.3915529176 -0.535852156 0 -2.3577320838 0.9489277355 -1.1108911159 0 -1.8393573731 1.7258850456 -0.6424366145 0 2.8764894599 -0.0815843154 -1.0825777604 0 -2.9538435137 0.5197385865 -0.3858173211 0 -0.9250526976 2.6511010427 0.0721380755 0 -0.2876735578 1.9945810141 0.4315465535 0 3.1156954492 -1.5231502528 -1.1878108494 0 2.4386908201 -1.8877626508 -0.5893123257 0 -3.582918223 -0.1736890033 0.8143467536 0 -4.1635822815 -0.900075116 0.5499949967 0 1.0448946616 0.6312412199 1.7053962291