Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 6Agua-BF3 CONF13 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8429,.3877,.3843;2.0144,-.0502,.9706;-.2141,.3017,1.3106;.9547,1.6902,-.084;.552,-.5025,-.7954;.5995,-1.4975,-.5948;-.2969,-.2533,-1.3789;.2088,2.842,-3.1546;-2.1613,.6161,.7371;.1003,-1.9912,2.7601;-1.4215,.1993,-2.0996;-2.119,.3417,-1.4247;.698,-2.9654,-.1305;1.5128,-3.3845,-.4159;-1.171,1.0981,-2.4025;.7479,-2.9116,.8515;-2.8991,.7707,.1351;-3.0764,1.7121,.19;-.4169,2.7187,-2.4381;.1203,2.6305,-1.6406;.9263,-2.414,2.5106;1.5379,-1.677,2.4022; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212269/Gau-16971.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212269/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF13/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3812 1.4081 1.3886 1.5063 1.0162 1.0598 1.5427 1.4103 0.9592 0.9647 0.9609 0.981 0.981 1.796 0.9597 0.9847 1.7879 1.7413 0.9594 0.9655 0.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.758 111.8553 107.9944 109.8503 109.5188 107.8037 114.5217 116.5485 112.1093 105.1874 104.3676 105.1319 160.2304 112.349 104.5628 106.0997 160.7994 99.8703 105.2427 111.3579 113.9832 105.4141 97.7847 106.561 103.7808 100.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 22 9 1 22 9 1 -1 -1 -1 -2 -2 -2 173.8403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9919 166.4088 179.0727 175.3962 182.6452 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 49.4885 -176.8515 -69.9999 63.6601 170.513 -55.827 -48.7173 60.7496 85.8282 -164.705 -102.6172 10.945 123.033 -123.4048 35.0238 -74.8387 -32.1815 78.2701 -26.1728 84.5946 -110.7674 63.7252 -42.3411 179.5733 73.507 115.8778 5.1189 110.7588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 678.6835775927 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 30 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00101 0.00270 0.00433 0.00549 0.00850 0.01384 0.01449 0.01714 0.02276 0.02543 0.02736 0.03250 0.03648 0.03880 0.04401 0.04491 0.05303 0.05744 0.06080 0.06305 0.06632 0.07114 0.07305 0.07887 0.09758 0.11713 0.12189 0.12381 0.13012 0.13415 0.13919 0.15731 0.15848 0.16283 0.16846 0.18931 0.21629 0.24435 0.25201 0.25660 0.34706 0.36849 0.39363 0.43436 0.45128 0.49052 0.50290 0.50717 0.51510 0.54470 0.54522 0.54965 0.55416 0.55581 0.55632 0.55793 0.86988 1.08227 1.26302 -1.01027282e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.63699 2.67252 2.63769 2.84980 1.90660 1.98568 2.99580 2.73958 1.81664 1.83571 1.81860 1.85387 1.85154 3.41729 1.81762 1.86396 3.41951 3.28516 1.81706 1.83458 1.83679 1.91193 1.96059 1.88413 1.92388 1.90622 1.87573 1.99939 1.99595 1.95502 1.84465 1.83838 1.84384 2.75406 2.08926 1.85233 1.86916 2.73355 1.77149 1.85782 2.16598 2.25538 1.86220 1.75014 2.07591 1.84576 1.74831 3.04029 3.08361 2.85313 3.09971 3.05774 3.19700 0.86512 -3.12741 -1.21248 1.07817 2.98364 -1.00889 -0.86375 1.06506 1.44163 -2.91274 -2.19591 -0.09604 1.80558 -2.37774 0.31490 -1.62832 -0.56371 1.38393 0.01559 2.09462 -2.07903 1.64220 -0.29496 -2.45410 1.89193 2.29075 0.16738 2.12337 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00021 0.00013 0.00005 -0.00001 0.00002 0.00025 0.00001 -0.00001 -0.00006 -0.00000 -0.00005 0.00002 0.00007 -0.00001 -0.00002 -0.00009 -0.00006 -0.00002 0.00000 -0.00001 0.00007 -0.00008 -0.00002 0.00003 0.00005 -0.00006 -0.00013 -0.00008 -0.00007 0.00007 -0.00006 0.00005 0.00040 -0.00025 0.00031 -0.00000 -0.00010 0.00008 0.00011 0.00029 -0.00016 0.00002 -0.00001 -0.00037 0.00007 0.00010 0.00001 -0.00004 -0.00010 -0.00009 -0.00004 -0.00011 0.00013 -0.00018 0.00003 -0.00029 -0.00000 -0.00032 0.00062 0.00067 0.00028 0.00033 -0.00104 -0.00090 -0.00071 -0.00057 -0.00083 -0.00081 0.00020 0.00027 0.00062 0.00102 -0.00040 0.00070 0.00069 0.00062 0.00060 -0.00059 -0.00049 -0.00010 -0.00004 0.00012 -0.00001 -0.00011 0.00002 0.00001 -0.00012 -0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00009 0.00001 0.00003 -0.00003 -0.00014 0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00007 -0.00005 -0.00008 -0.00003 -0.00001 0.00006 0.00015 -0.00015 0.00001 -0.00002 0.00000 -0.00003 0.00008 -0.00017 -0.00003 -0.00003 -0.00028 0.00001 -0.00002 -0.00008 -0.00007 0.00015 -0.00007 0.00013 0.00007 0.00021 0.00023 0.00025 0.00026 0.00028 0.00029 -0.00013 -0.00017 -0.00015 -0.00019 0.00020 0.00017 0.00017 0.00014 -0.00006 0.00001 0.00017 0.00007 0.00009 0.00010 -0.00001 -0.00014 -0.00008 -0.00004 0.00002 -0.00048 -0.00029 -0.00020 -0.00001 -0.00009 0.00012 -0.00006 0.00001 0.00003 0.00013 0.00000 -0.00000 -0.00004 -0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00002 -0.00012 -0.00020 -0.00002 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00000 0.00005 -0.00004 -0.00012 -0.00001 -0.00012 -0.00001 -0.00009 0.00004 0.00046 -0.00010 0.00017 0.00000 -0.00012 0.00008 0.00009 0.00037 -0.00033 -0.00001 -0.00004 -0.00065 0.00007 0.00008 -0.00007 -0.00011 0.00005 -0.00015 0.00009 -0.00003 0.00035 0.00004 0.00027 -0.00003 0.00027 -0.00003 0.00049 0.00050 0.00013 0.00014 -0.00084 -0.00073 -0.00054 -0.00044 -0.00089 -0.00080 0.00037 0.00034 0.00071 0.00112 -0.00042 0.00056 0.00061 0.00058 0.00062 -0.00107 -0.00078 -0.00030 2.63698 2.67243 2.63781 2.84974 1.90662 1.98571 2.99593 2.73958 1.81663 1.83566 1.81859 1.85383 1.85156 3.41726 1.81761 1.86397 3.41940 3.28496 1.81704 1.83458 1.83678 1.91196 1.96053 1.88415 1.92388 1.90627 1.87570 1.99928 1.99594 1.95491 1.84464 1.83829 1.84389 2.75452 2.08915 1.85249 1.86916 2.73343 1.77157 1.85791 2.16635 2.25504 1.86219 1.75010 2.07526 1.84583 1.74839 3.04022 3.08350 2.85318 3.09955 3.05783 3.19696 0.86547 -3.12737 -1.21221 1.07814 2.98392 -1.00892 -0.86326 1.06556 1.44176 -2.91260 -2.19675 -0.09678 1.80504 -2.37817 0.31401 -1.62912 -0.56334 1.38427 0.01630 2.09574 -2.07945 1.64276 -0.29435 -2.45352 1.89255 2.28967 0.16660 2.12307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.001634 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.408695e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3954 1.4142 1.3958 1.508 1.0089 1.0508 1.5853 1.4497 0.9613 0.9714 0.9624 0.981 0.9798 1.8084 0.9618 0.9864 1.8095 1.7384 0.9615 0.9708 0.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.5456 112.3334 107.9529 110.2304 109.2184 107.4716 114.5569 114.3597 112.0145 105.6907 105.3316 105.6445 157.7962 119.7055 106.1304 107.0951 156.6211 101.4988 106.4455 124.1017 129.2236 106.6959 100.2756 118.9409 105.7543 100.1707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 22 9 1 22 9 -1 -1 -1 -2 -2 174.196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6778 163.4723 177.6003 175.1957 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 49.5677 -179.1876 -69.4699 61.7747 170.9501 -57.8053 -49.4893 61.0236 82.5995 -166.8876 -125.8166 -5.5029 103.452 -136.2343 18.0425 -93.2958 -32.2985 79.2932 0.8932 120.013 -119.1198 94.091 -16.8997 -140.6097 108.3996 131.2501 9.59 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0217254102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8429,.3877,.3843;2.0144,-.0502,.9706;-.2141,.3017,1.3106;.9547,1.6902,-.084;.552,-.5025,-.7954;.5995,-1.4976,-.5948;-.2969,-.2533,-1.3789;.2088,2.842,-3.1546;-2.1613,.6161,.7371;.1003,-1.9912,2.7601;-1.4215,.1993,-2.0996;-2.119,.3417,-1.4247;.698,-2.9654,-.1305;1.5128,-3.3845,-.4159;-1.171,1.0981,-2.4025;.7479,-2.9116,.8515;-2.8991,.7707,.1352;-3.0764,1.712,.1899;-.4169,2.7187,-2.4381;.1203,2.6305,-1.6406;.9263,-2.414,2.5106;1.5379,-1.677,2.4022; 0.000000 1.381221 0.000000 1.408111 2.281556 0.000000 1.388583 2.294318 2.288847 0.000000 1.506291 2.337120 2.380972 2.340112 0.000000 2.138258 2.558782 2.744041 3.247874 1.016194 0.000000 2.195259 3.302080 2.747439 2.649627 1.059818 1.722371 0.000000 4.353120 5.351883 5.154617 3.363341 4.107194 5.053399 3.604090 0.000000 3.033525 4.234957 2.054113 3.396706 3.310892 3.723360 2.951176 5.071256 0.000000 3.443133 3.260879 2.730814 4.729828 3.880998 3.427569 4.506631 7.639074 4.000674 0.000000 3.366479 4.614543 3.619094 3.454296 2.467410 3.037773 1.410295 3.279465 2.961076 5.543543 0.000000 3.470982 4.793317 3.333451 3.614384 2.871040 3.385503 1.917329 3.829223 2.179517 5.280144 0.980988 0.000000 3.395472 3.382850 3.685428 4.662848 2.555243 1.542660 3.147034 6.565826 4.664229 3.108323 4.287729 4.532866 0.000000 3.913899 3.645755 4.421650 5.116045 3.061581 2.104002 3.742620 6.926078 5.552771 3.744739 4.928371 5.300225 0.959731 0.000000 3.510986 4.779465 3.916269 3.200786 2.848364 3.624856 1.907324 2.347485 3.327225 6.149187 0.980993 1.557919 5.016634 5.589550 0.000000 3.333600 3.131442 3.385497 4.700459 2.924839 2.028157 3.623971 7.031614 4.573966 2.215677 4.805514 4.897340 0.984729 1.554005 5.508927 0.000000 3.769878 5.051184 2.968336 3.968087 3.794391 4.232983 3.180036 4.977153 0.964686 4.849241 2.739357 1.796018 5.193075 6.085619 3.087649 5.231959 0.000000 4.141573 5.443391 3.381929 4.040441 4.363505 4.942586 3.748235 4.822349 1.529000 5.514620 3.204537 2.324085 6.018849 6.884944 3.275426 6.036621 0.959450 0.000000 3.871258 5.019687 4.464938 2.912234 3.743414 4.712484 3.157361 0.959215 4.188789 7.033628 2.733392 3.094274 6.235118 6.712856 1.787862 6.624096 4.071592 3.872038 0.000000 3.106914 4.194360 3.774272 2.000960 3.273611 4.285370 2.925557 1.531225 3.862320 6.381806 2.915274 3.209353 5.824807 6.294431 2.143903 6.109014 3.966029 3.796479 0.965521 0.000000 3.518189 3.023721 3.180498 4.855589 3.837176 3.254274 4.614487 7.761122 4.675482 0.960873 5.796170 5.688067 2.707692 3.138480 6.393133 1.741299 5.515357 6.199284 7.255232 6.582538 0.000000 2.969497 2.218773 2.859420 4.225986 3.546333 3.145631 4.437402 7.284655 4.659914 1.514396 5.704812 5.665060 2.963116 3.295120 6.174507 2.133813 5.551383 6.137662 6.824359 6.075287 0.963803 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.285,-.8821,-.3432;1.3997,-1.6954,-.2814;.4627,.094,-1.3424;-.8715,-1.6086,-.5941;.1251,-.2093,.9949;.9705,.2278,1.3509;-.7256,.4114,1.1143;-3.7616,-1.5308,1.1244;-.8633,1.6473,-1.5621;3.0618,.9292,-1.2726;-1.9098,1.1755,1.1674;-1.898,1.7246,.3546;2.3261,.849,1.7464;2.7833,.3327,2.4138;-2.6276,.5222,1.0248;2.8741,.7872,.9305;-1.6131,2.2158,-1.3493;-2.3241,1.9203,-1.9217;-3.5076,-.917,.4325;-2.7718,-1.3397,-.0282;3.5467,.4052,-.6295;3.1996,-.4857,-.7508; 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0.000000 1.395436 0.000000 1.414237 2.295166 0.000000 1.395806 2.318576 2.305112 0.000000 1.508049 2.349202 2.382928 2.342314 0.000000 2.134673 2.565530 2.737117 3.245561 1.008931 0.000000 2.164611 3.293037 2.698902 2.627345 1.050777 1.707881 0.000000 4.442515 5.493145 5.155068 3.355701 4.337457 5.303230 3.841006 0.000000 2.918378 4.088665 1.861604 3.357334 3.253076 3.624358 2.918194 5.110938 0.000000 3.848263 3.277954 3.403045 5.142997 4.324229 3.806732 5.065877 8.260078 4.689192 0.000000 3.350828 4.629108 3.553104 3.435047 2.497407 3.061639 1.449721 3.476864 2.967756 6.230685 0.000000 3.459673 4.797780 3.262733 3.616563 2.905485 3.400832 1.957896 3.963269 2.216789 6.044273 0.981023 0.000000 3.429062 3.417869 3.698477 4.703372 2.590573 1.585309 3.167590 6.872937 4.543209 3.290513 4.333315 4.551936 0.000000 4.144191 3.971377 4.587677 5.347128 3.199334 2.224763 3.788709 7.353069 5.471235 3.902099 4.941161 5.283294 0.961844 0.000000 3.506405 4.810417 3.857485 3.187927 2.889696 3.657966 1.952646 2.529531 3.350391 6.810592 0.979795 1.562311 5.076875 5.658205 0.000000 3.392880 3.099149 3.516968 4.757345 2.983530 2.086859 3.708497 7.317116 4.604638 2.359540 4.946622 5.050911 0.986364 1.567109 5.642226 0.000000 3.684511 4.933616 2.789094 3.995714 3.733562 4.098699 3.144444 5.120515 0.971414 5.498170 2.741808 1.808353 4.997922 5.891402 3.155123 5.200168 0.000000 4.295453 5.543896 3.339995 4.388511 4.536833 4.986206 3.947134 5.281072 1.548253 6.144812 3.415621 2.478808 5.925944 6.829804 3.623579 6.074096 0.961546 0.000000 3.775256 4.957876 4.325495 2.788053 3.719124 4.687643 3.149320 0.961323 4.157720 7.522326 2.736642 3.097872 6.250900 6.819159 1.809529 6.664612 4.164887 4.339474 0.000000 3.005652 4.109145 3.667400 1.869845 3.229897 4.235727 2.908294 1.550120 3.864957 6.815208 2.938968 3.255661 5.814055 6.404971 2.200824 6.115792 4.097858 4.324316 0.970818 0.000000 3.524845 2.778207 3.441670 4.844827 3.841335 3.256878 4.694296 7.908823 4.888655 0.962360 5.979099 5.945113 2.697714 3.190413 6.540423 1.738431 5.687835 6.410058 7.239860 6.523710 0.000000 2.787360 1.870498 2.893976 4.021832 3.364803 3.004625 4.285522 7.188817 4.565217 1.542351 5.616750 5.625424 2.933297 3.478710 6.056213 2.136271 5.428652 6.103941 6.555935 5.777684 0.971989 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2429,-.8652,-.2596;1.4167,-1.6162,-.1876;.3159,.0227,-1.358;-.8947,-1.6675,-.3624;.1216,-.0688,1.0152;.9527,.443,1.2706;-.7416,.5277,1.0732;-3.9322,-1.6108,1.0627;-.8765,1.4095,-1.7052;3.6953,.4225,-1.3693;-1.9862,1.2704,1.0437;-1.9982,1.7338,.1791;2.3208,1.2055,1.5161;2.7739,1.112,2.3593;-2.6914,.5923,.9898;2.9404,.8885,.8172;-1.5386,2.0988,-1.5314;-2.153,2.0787,-2.2707;-3.4494,-.982,.5191;-2.6733,-1.4511,.1726;3.6495,.0067,-.5026;3.0065,-.7169,-.5907; 1.1490397 0.5592260 0.5104534 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -2.68186207e-01 -1.10227363e-01 2.57679834e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001934091 -0.000669408 -0.002782344 0.005365466 -0.005759867 0.004582149 -0.008860152 -0.001967873 0.003215475 -0.002379560 0.007563057 -0.005686911 -0.000818618 -0.002580035 -0.001762094 0.000156260 0.003653139 -0.000221121 0.002752480 -0.000372916 0.002349898 0.002013679 0.001933441 -0.002787830 0.004894644 -0.000563734 0.004038915 -0.003078115 0.001741025 0.002073475 -0.001369541 -0.000399870 -0.001529837 -0.001384700 0.000243285 -0.000293711 -0.001535263 -0.000073913 -0.000947602 0.002046709 -0.002660702 -0.001194984 -0.000941526 0.000842700 -0.000822609 0.000610321 -0.001177315 0.002034422 -0.001052461 -0.002402353 -0.002925505 -0.001726183 0.003395693 0.000965510 -0.003281454 -0.001878844 -0.000715308 0.003560648 -0.000431753 0.005059810 -0.000120954 -0.003096263 -0.001823899 0.003214229 0.004662506 -0.000825898 0.008860152 0.002895286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.550018149230 -783.550019566161 -0.000001416931 -783.550019563278 0.000000002883 -783.550019586270 -0.000000022992 -783.550019586676 -0.000000000406 -783.550019586693 -0.000000000017 -783.550019586709 -0.000000000015 -783.550019587 7 7.811830741286e+02 -3.216163667864e+03 9.730791179494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12695.200S Fri Sep 30 01:50:50 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.920060 -0.362853 -0.431005 -0.390161 -0.921455 0.541439 0.577271 0.271412 0.289717 0.260576 -0.749399 0.402674 -0.683372 0.280905 0.388092 0.410045 -0.555217 0.267556 -0.574352 0.302264 -0.520908 0.276711 -0.00000 -24.65765 -24.65755 -24.65659 -19.17349 -19.15207 -19.14969 -19.14654 -19.14414 -19.13820 -6.87873 -1.21578 -1.17413 -1.16982 -1.07472 -1.04682 -1.04030 -1.03456 -1.03197 -1.02066 -0.60438 -0.59940 -0.57057 -0.56747 -0.56405 -0.55800 -0.54774 -0.53468 -0.51494 -0.50936 -0.45383 -0.44442 -0.43532 -0.42615 -0.41883 -0.41836 -0.40998 -0.40321 -0.39827 -0.38830 -0.38273 -0.37178 -0.35351 -0.34519 -0.34275 -0.33975 -0.33110 -0.01482 0.00059 0.01686 0.02778 0.05129 0.06491 0.08034 0.09266 0.09719 0.11458 0.11941 0.12898 0.13079 0.14462 0.14663 0.15115 0.15814 0.16301 0.17032 0.17196 0.18098 0.18574 0.19550 0.19858 0.20657 0.21426 0.22248 0.23132 0.24279 0.24567 0.25306 0.25492 0.26069 0.27154 0.27388 0.28287 0.28868 0.29370 0.29664 0.31178 0.31439 0.32300 0.33807 0.34474 0.35154 0.35460 0.37390 0.37895 0.39032 0.40736 0.41601 0.43079 0.46139 0.46687 0.48717 0.49234 0.49438 0.50947 0.52009 0.53493 0.54099 0.54990 0.55582 0.56733 0.58208 0.58640 0.61856 0.63146 0.63826 0.66071 0.68553 0.76212 0.90893 0.91756 0.93802 0.94351 0.96624 0.97280 0.98110 0.98691 0.99670 1.00358 1.01975 1.03036 1.03621 1.05557 1.06249 1.07764 1.08183 1.09001 1.10767 1.16785 1.21375 1.21981 1.23542 1.24453 1.25904 1.27624 1.29023 1.30788 1.31902 1.32687 1.33962 1.34752 1.35860 1.36597 1.37557 1.38989 1.39930 1.40693 1.41783 1.43575 1.43825 1.44321 1.46919 1.48009 1.49306 1.52358 1.54769 1.56047 1.56423 1.60497 1.61494 1.62779 1.63132 1.66540 1.70977 1.72382 1.73467 1.74998 1.75491 1.81462 1.87723 1.94063 1.96675 1.99861 2.00155 2.00526 2.03208 2.05440 2.07700 2.18997 2.20157 2.22971 2.25894 2.26703 2.27058 2.29005 2.30976 2.36198 2.39973 2.42177 2.45827 2.47115 2.51376 2.53043 2.64886 2.65714 2.66695 2.68704 2.71816 2.75013 2.83343 2.86705 3.07417 3.07619 3.09788 3.10637 3.10680 3.13123 3.16010 3.18033 3.19644 3.19844 3.23157 3.25966 3.27987 3.29314 3.29954 3.30225 3.32774 3.44495 3.60041 3.65863 3.69235 3.69711 3.71051 3.76815 3.78273 3.79787 3.80358 3.81140 3.83012 3.84089 3.86291 3.86958 3.88288 3.89040 3.89592 3.90431 3.91509 3.95217 3.96866 4.07695 4.23558 4.25418 4.38087 4.63877 4.66530 4.95354 4.96274 4.97450 4.98460 5.00341 5.06752 5.32594 5.35396 5.36359 5.36496 5.37405 5.51998 5.60121 5.61823 5.63496 5.64064 5.65043 5.79278 6.29567 6.32525 6.37198 6.40513 6.43403 6.44916 6.49054 6.63225 6.68741 14.53708 49.84955 49.85552 49.87090 49.87923 49.91884 49.95134 66.81933 66.83572 66.84107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.919188 -0.360204 -0.403206 -0.385301 -0.868001 0.526640 0.559557 0.285733 0.279689 0.267394 -0.712122 0.390120 -0.684117 0.286832 0.374906 0.408301 -0.577486 0.273518 -0.600584 0.298310 -0.573845 0.294679 -0.00000 -1.31168854e-01 8.87679123e-02 2.60601733e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3334 0.2256 0.0662 0.4080 -50.7555 -67.1608 -50.6856 7.5269 1.5922 -5.6351 5.4451 -10.9602 5.5150 7.5269 1.5922 -5.6351 -21.6905 -22.0244 -7.2519 -14.3643 -4.2596 3.8264 12.8693 7.1163 -2.2815 21.1019 -1621.5607 -643.0156 -345.1500 118.6838 -54.6114 32.0219 -14.3262 66.7466 -20.2617 -315.2909 -211.2238 -159.1858 -64.9481 -3.1325 14.4601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5500196 1.758E-9 1.65E-5 -5.0067299,3.4884838,1.5182461,-4.6153324,-6.7469031,-3.6711227 C01 [X(B1F3H12O6)] -0.1147384 0.0330988 -0.1072554 0.000043667 -0.000038741 -0.000047305 -0.000009501 0.000004029 -0.000002897 -0.000021392 -0.000001271 0.000024673 -0.000003761 0.000011441 -0.000002267 0.000013717 0.000048031 0.000039078 -0.000013623 -0.000026255 0.000007587 -0.000003650 -0.000002697 -0.000010856 0.000001990 -0.000005673 -0.000006053 -0.000001576 -0.000000077 0.000006354 -0.000010655 -0.000012710 -0.000015731 -0.000002245 -0.000016701 -0.000010445 0.000012603 0.000009562 0.000020671 0.000004725 0.000015368 -0.000028522 -0.000003195 -0.000010246 0.000004718 -0.000007616 0.000006949 -0.000007036 -0.000005720 0.000004853 0.000031851 -0.000008122 0.000009546 -0.000026267 -0.000002198 -0.000007248 0.000013299 -0.000002450 0.000004432 0.000008934 0.000000226 -0.000001885 0.000002280 0.000018376 0.000014111 0.000000349 0.000000400 -0.000004820 -0.000002415 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7585,.4159,.372;1.8679,-.043,1.0833;-.3833,.387,1.2059;.9505,1.7005,-.1391;.5418,-.5095,-.7989;.534,-1.4902,-.5623;-.2677,-.2465,-1.4151;.285,3.1696,-3.0818;-2.1386,.6419,.6408;.5825,-2.2156,3.1744;-1.3809,.2476,-2.2014;-2.1096,.401,-1.5627;.5198,-2.9817,-.0251;1.1011,-3.6369,-.4225;-1.1069,1.1369,-2.5081;.7522,-2.9304,.9321;-2.903,.6596,.0416;-3.4112,1.4428,.2717;-.2661,2.737,-2.4236;.2911,2.5987,-1.6407;1.2499,-2.3545,2.4951;1.5725,-1.4691,2.257; Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 6Agua-BF3 CONF13 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7585,.4159,.372;1.8679,-.043,1.0833;-.3833,.387,1.2059;.9505,1.7005,-.1391;.5418,-.5095,-.7989;.534,-1.4902,-.5623;-.2677,-.2465,-1.4151;.285,3.1696,-3.0818;-2.1386,.6419,.6408;.5825,-2.2156,3.1744;-1.3809,.2476,-2.2014;-2.1096,.401,-1.5627;.5198,-2.9817,-.0251;1.1011,-3.6369,-.4225;-1.1069,1.1369,-2.5081;.7522,-2.9304,.9321;-2.903,.6596,.0416;-3.4112,1.4428,.2717;-.2661,2.737,-2.4236;.2911,2.5987,-1.6407;1.2499,-2.3545,2.4951;1.5725,-1.4691,2.257; Optimization 6Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3954 1.4142 1.3958 1.508 1.0089 1.0508 1.5853 1.4497 0.9613 0.9714 0.9624 0.981 0.9798 1.8084 0.9618 0.9864 1.8095 1.7384 0.9615 0.9708 0.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.5456 112.3334 107.9529 110.2304 109.2184 107.4716 114.5569 114.3597 112.0145 105.6907 105.3316 105.6445 157.7962 119.7055 106.1304 107.0951 156.6211 101.4988 106.4455 124.1017 129.2236 106.6959 100.2756 118.9409 105.7543 100.1707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 22 9 1 22 9 1 -1 -1 -1 -2 -2 -2 174.196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6778 163.4723 177.6003 175.1957 183.1744 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 49.5677 -179.1876 -69.4699 61.7747 170.9501 -57.8053 -49.4893 61.0236 82.5995 -166.8876 -125.8166 -5.5029 103.452 -136.2343 18.0425 -93.2958 -32.2985 79.2932 0.8932 120.013 -119.1198 94.091 -16.8997 -140.6097 108.3996 131.2501 9.59 121.6601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00057 0.00070 0.00179 0.00223 0.00309 0.00415 0.00468 0.00614 0.00800 0.01126 0.01149 0.01367 0.01513 0.01711 0.01868 0.02168 0.02349 0.02548 0.02772 0.02989 0.03124 0.03331 0.03419 0.03634 0.03919 0.04899 0.05246 0.05696 0.06635 0.07137 0.08114 0.08336 0.09284 0.09585 0.09846 0.11542 0.12275 0.14842 0.18913 0.20228 0.27855 0.29501 0.30045 0.34370 0.38515 0.39737 0.45739 0.46398 0.47717 0.49458 0.49562 0.49976 0.53963 0.54093 0.54209 0.54301 0.66325 0.94911 1.08518 Angle between quadratic step and forces= 77.36 degrees. 1 2 3 0.00291414 0.00000638 0.00000000 0.00000594 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.63699 2.67252 2.63769 2.84980 1.90660 1.98568 2.99580 2.73958 1.81664 1.83571 1.81860 1.85387 1.85154 3.41729 1.81762 1.86396 3.41951 3.28516 1.81706 1.83458 1.83679 1.91193 1.96059 1.88413 1.92388 1.90622 1.87573 1.99939 1.99595 1.95502 1.84465 1.83838 1.84384 2.75406 2.08926 1.85233 1.86916 2.73355 1.77149 1.85782 2.16598 2.25538 1.86220 1.75014 2.07591 1.84576 1.74831 3.04029 3.08361 2.85313 3.09971 3.05774 3.19700 0.86512 -3.12741 -1.21248 1.07817 2.98364 -1.00889 -0.86375 1.06506 1.44163 -2.91274 -2.19591 -0.09604 1.80558 -2.37774 0.31490 -1.62832 -0.56371 1.38393 0.01559 2.09462 -2.07903 1.64220 -0.29496 -2.45410 1.89193 2.29075 0.16738 2.12337 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00032 0.00002 -0.00033 0.00011 0.00018 -0.00047 -0.00038 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00095 -0.00001 0.00014 -0.00005 -0.00086 -0.00003 0.00000 -0.00000 -0.00018 0.00006 0.00015 -0.00007 -0.00004 0.00008 -0.00014 0.00008 -0.00022 -0.00034 0.00003 0.00018 0.00034 0.00122 -0.00017 0.00013 0.00005 0.00078 0.00020 0.00355 -0.00192 -0.00011 -0.00036 -0.00319 -0.00017 0.00004 -0.00048 -0.00010 0.00027 -0.00039 0.00030 -0.00065 0.00150 0.00111 0.00165 0.00126 0.00171 0.00132 0.00023 0.00034 -0.00025 -0.00014 -0.00152 -0.00072 -0.00109 -0.00030 -0.00536 -0.00533 0.00276 0.00247 0.00600 0.00913 -0.00313 -0.00197 -0.00079 -0.00027 0.00091 -0.00616 -0.00424 -0.00192 -0.00005 0.00032 0.00002 -0.00033 0.00011 0.00018 -0.00047 -0.00038 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00095 -0.00001 0.00014 -0.00005 -0.00087 -0.00003 0.00000 -0.00000 -0.00018 0.00006 0.00015 -0.00007 -0.00004 0.00008 -0.00014 0.00008 -0.00022 -0.00034 0.00003 0.00018 0.00034 0.00122 -0.00017 0.00013 0.00005 0.00077 0.00020 0.00355 -0.00192 -0.00011 -0.00036 -0.00319 -0.00017 0.00004 -0.00048 -0.00010 0.00027 -0.00039 0.00030 -0.00065 0.00150 0.00111 0.00165 0.00126 0.00171 0.00132 0.00023 0.00034 -0.00025 -0.00014 -0.00152 -0.00072 -0.00109 -0.00030 -0.00536 -0.00533 0.00276 0.00247 0.00600 0.00913 -0.00314 -0.00197 -0.00079 -0.00027 0.00091 -0.00616 -0.00424 -0.00192 2.63694 2.67284 2.63771 2.84947 1.90671 1.98586 2.99533 2.73920 1.81665 1.83572 1.81862 1.85387 1.85159 3.41634 1.81761 1.86410 3.41946 3.28429 1.81703 1.83458 1.83679 1.91175 1.96065 1.88429 1.92381 1.90618 1.87581 1.99926 1.99603 1.95480 1.84431 1.83841 1.84402 2.75440 2.09047 1.85216 1.86929 2.73360 1.77226 1.85802 2.16953 2.25346 1.86209 1.74978 2.07272 1.84559 1.74835 3.03981 3.08351 2.85340 3.09932 3.05804 3.19635 0.86662 -3.12630 -1.21083 1.07943 2.98535 -1.00757 -0.86352 1.06540 1.44139 -2.91288 -2.19743 -0.09677 1.80449 -2.37803 0.30954 -1.63365 -0.56095 1.38640 0.02159 2.10376 -2.08217 1.64023 -0.29575 -2.45438 1.89284 2.28459 0.16313 2.12145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.012699 0.002915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.102998e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.3728771099 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214209101 0.000000 1.395436 0.000000 1.414237 2.295166 0.000000 1.395806 2.318576 2.305112 0.000000 1.508049 2.349202 2.382928 2.342314 0.000000 2.134673 2.565530 2.737117 3.245561 1.008931 0.000000 2.164611 3.293037 2.698902 2.627345 1.050777 1.707881 0.000000 4.442515 5.493145 5.155068 3.355701 4.337457 5.303230 3.841006 0.000000 2.918378 4.088665 1.861604 3.357334 3.253076 3.624358 2.918194 5.110938 0.000000 3.848263 3.277954 3.403045 5.142997 4.324229 3.806732 5.065877 8.260078 4.689192 0.000000 3.350828 4.629108 3.553104 3.435047 2.497407 3.061639 1.449721 3.476864 2.967756 6.230685 0.000000 3.459673 4.797780 3.262733 3.616563 2.905485 3.400832 1.957896 3.963269 2.216789 6.044273 0.981023 0.000000 3.429062 3.417869 3.698477 4.703372 2.590573 1.585309 3.167590 6.872937 4.543209 3.290513 4.333315 4.551936 0.000000 4.144191 3.971377 4.587677 5.347128 3.199334 2.224763 3.788709 7.353069 5.471235 3.902099 4.941161 5.283294 0.961844 0.000000 3.506405 4.810417 3.857485 3.187927 2.889696 3.657966 1.952646 2.529531 3.350391 6.810592 0.979795 1.562311 5.076875 5.658205 0.000000 3.392880 3.099149 3.516968 4.757345 2.983530 2.086859 3.708497 7.317116 4.604638 2.359540 4.946622 5.050911 0.986364 1.567109 5.642226 0.000000 3.684511 4.933616 2.789094 3.995714 3.733562 4.098699 3.144444 5.120515 0.971414 5.498170 2.741808 1.808353 4.997922 5.891402 3.155123 5.200168 0.000000 4.295453 5.543896 3.339995 4.388511 4.536833 4.986206 3.947134 5.281072 1.548253 6.144812 3.415621 2.478808 5.925944 6.829804 3.623579 6.074096 0.961546 0.000000 3.775256 4.957876 4.325495 2.788053 3.719124 4.687643 3.149320 0.961323 4.157720 7.522326 2.736642 3.097872 6.250900 6.819159 1.809529 6.664612 4.164887 4.339474 0.000000 3.005652 4.109145 3.667400 1.869845 3.229897 4.235727 2.908294 1.550120 3.864957 6.815208 2.938968 3.255661 5.814055 6.404971 2.200824 6.115792 4.097858 4.324316 0.970818 0.000000 3.524845 2.778207 3.441670 4.844827 3.841335 3.256878 4.694296 7.908823 4.888655 0.962360 5.979099 5.945113 2.697714 3.190413 6.540423 1.738431 5.687835 6.410058 7.239860 6.523710 0.000000 2.787360 1.870498 2.893976 4.021832 3.364803 3.004625 4.285522 7.188817 4.565217 1.542351 5.616750 5.625424 2.933297 3.478710 6.056213 2.136271 5.428652 6.103941 6.555935 5.777684 0.971989 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2429,-.8652,-.2596;1.4167,-1.6162,-.1876;.3159,.0227,-1.358;-.8947,-1.6675,-.3624;.1216,-.0688,1.0152;.9527,.443,1.2706;-.7416,.5277,1.0732;-3.9322,-1.6108,1.0627;-.8765,1.4095,-1.7052;3.6953,.4225,-1.3693;-1.9862,1.2704,1.0437;-1.9982,1.7338,.1791;2.3208,1.2055,1.5161;2.7739,1.112,2.3593;-2.6914,.5923,.9898;2.9404,.8885,.8172;-1.5386,2.0988,-1.5314;-2.153,2.0787,-2.2707;-3.4494,-.982,.5191;-2.6733,-1.4511,.1726;3.6495,.0067,-.5026;3.0065,-.7169,-.5907; 1.1490397 0.5592260 0.5104534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550019586720 -783.550019587 1 7.811830799786e+02 -3.216163668855e+03 9.730791130899e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 9.51D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.36D+00 1.94D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.18D-02 2.01D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.16D-04 1.52D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.04D-07 4.44D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.61D-10 1.11D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.15D-13 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.085 0.971 61.993 -0.815 -0.140 62.353 81.365 0.700 74.224 -0.642 -1.013 75.711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3311.400S Fri Sep 30 01:58:26 2022 -24.65765 -24.65755 -24.65659 -19.17349 -19.15207 -19.14969 -19.14654 -19.14414 -19.13820 -6.87873 -1.21578 -1.17413 -1.16982 -1.07472 -1.04682 -1.04030 -1.03456 -1.03197 -1.02066 -0.60438 -0.59940 -0.57057 -0.56747 -0.56405 -0.55800 -0.54774 -0.53468 -0.51494 -0.50936 -0.45383 -0.44442 -0.43532 -0.42615 -0.41883 -0.41836 -0.40998 -0.40321 -0.39827 -0.38830 -0.38273 -0.37178 -0.35351 -0.34519 -0.34275 -0.33975 -0.33110 -0.01482 0.00059 0.01686 0.02778 0.05129 0.06491 0.08034 0.09266 0.09719 0.11458 0.11941 0.12898 0.13079 0.14462 0.14663 0.15115 0.15814 0.16301 0.17032 0.17196 0.18098 0.18574 0.19550 0.19858 0.20657 0.21426 0.22248 0.23132 0.24279 0.24567 0.25306 0.25492 0.26069 0.27154 0.27388 0.28287 0.28868 0.29370 0.29664 0.31178 0.31439 0.32300 0.33807 0.34474 0.35154 0.35460 0.37390 0.37895 0.39032 0.40736 0.41601 0.43079 0.46139 0.46687 0.48717 0.49234 0.49438 0.50947 0.52009 0.53493 0.54099 0.54990 0.55582 0.56733 0.58208 0.58640 0.61856 0.63146 0.63826 0.66071 0.68553 0.76212 0.90893 0.91756 0.93802 0.94351 0.96624 0.97280 0.98110 0.98691 0.99670 1.00358 1.01975 1.03036 1.03621 1.05557 1.06249 1.07764 1.08183 1.09001 1.10767 1.16785 1.21375 1.21981 1.23542 1.24453 1.25904 1.27624 1.29023 1.30788 1.31902 1.32687 1.33962 1.34752 1.35860 1.36597 1.37557 1.38989 1.39930 1.40693 1.41783 1.43575 1.43825 1.44321 1.46919 1.48009 1.49306 1.52358 1.54769 1.56047 1.56423 1.60497 1.61494 1.62779 1.63132 1.66540 1.70977 1.72382 1.73467 1.74998 1.75491 1.81462 1.87723 1.94063 1.96675 1.99861 2.00155 2.00526 2.03208 2.05440 2.07700 2.18997 2.20157 2.22971 2.25894 2.26703 2.27058 2.29005 2.30976 2.36198 2.39973 2.42177 2.45827 2.47115 2.51376 2.53043 2.64886 2.65714 2.66695 2.68704 2.71816 2.75013 2.83343 2.86705 3.07417 3.07619 3.09788 3.10637 3.10680 3.13123 3.16010 3.18033 3.19644 3.19844 3.23157 3.25966 3.27987 3.29314 3.29954 3.30225 3.32774 3.44495 3.60041 3.65863 3.69235 3.69711 3.71051 3.76815 3.78273 3.79787 3.80358 3.81140 3.83012 3.84089 3.86291 3.86958 3.88288 3.89040 3.89592 3.90431 3.91509 3.95217 3.96866 4.07695 4.23558 4.25418 4.38087 4.63877 4.66530 4.95354 4.96274 4.97450 4.98460 5.00341 5.06752 5.32594 5.35396 5.36359 5.36496 5.37405 5.51998 5.60121 5.61823 5.63496 5.64064 5.65043 5.79278 6.29567 6.32525 6.37198 6.40513 6.43403 6.44916 6.49054 6.63225 6.68741 14.53708 49.84955 49.85552 49.87090 49.87923 49.91884 49.95134 66.81933 66.83572 66.84107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.919188 -0.360204 -0.403206 -0.385301 -0.868001 0.526640 0.559557 0.285733 0.279689 0.267394 -0.712122 0.390120 -0.684117 0.286832 0.374906 0.408301 -0.577487 0.273518 -0.600584 0.298310 -0.573845 0.294679 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.919188 -0.360204 -0.403206 -0.385301 0.218196 0.052904 0.011016 -0.024280 -0.016542 -0.011772 0.00000 -1.31168935e-01 8.87676177e-02 2.60601522e-02 7.40845537e+01 9.70939719e-01 6.19929758e+01 -8.15102724e-01 -1.40269965e-01 6.23528976e+01 -4.9090 -3.3489 -0.0009 -0.0007 -0.0005 2.5629 21.1359 30.3408 40.5809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1333 30.3374 40.5766 43.2777 74.8475 93.2303 107.4549 137.0839 168.2543 186.6979 201.6664 212.8915 225.8202 226.9453 238.4342 241.1574 272.0787 280.7577 301.4793 332.0426 347.3110 365.8862 387.8808 399.3281 485.5212 495.9015 511.0204 533.7357 549.8283 564.1724 611.5156 623.2667 740.7045 782.9502 891.3966 914.4001 942.7113 988.2939 1050.7475 1082.3197 1297.4133 1375.7997 1623.9798 1630.8228 1634.1399 1651.8177 1694.4760 1740.1133 2301.1791 2984.1319 3408.6000 3515.7398 3545.5725 3695.3742 3700.9155 3714.7506 3880.5415 3881.8281 3892.4711 3896.5278 6.2381 5.0012 6.1094 5.0210 6.5640 8.4919 7.8842 5.2904 6.6239 7.2933 1.1586 1.2825 3.1997 1.1428 5.2804 5.1340 5.5894 6.2519 1.1729 1.0964 1.3658 2.0031 1.5642 5.7136 1.8994 6.9214 5.4740 1.8962 1.1261 1.1514 1.1127 1.0762 11.4834 1.0476 1.0854 1.1133 6.0468 1.2382 6.1492 3.6073 1.1258 1.1719 1.0805 1.0791 1.0830 1.0749 1.0726 1.0582 1.1116 1.0719 1.0636 1.0514 1.0792 1.0556 1.0557 1.0544 1.0677 1.0716 1.0729 1.0737 0.0016 0.0027 0.0059 0.0055 0.0217 0.0435 0.0536 0.0586 0.1105 0.1498 0.0278 0.0342 0.0961 0.0347 0.1769 0.1759 0.2438 0.2904 0.0628 0.0712 0.0971 0.1580 0.1387 0.5368 0.2638 1.0028 0.8422 0.3183 0.2006 0.2159 0.2451 0.2463 3.7120 0.3784 0.5081 0.5484 3.1662 0.7126 4.0000 2.4897 1.1166 1.3069 1.6789 1.6910 1.7039 1.7280 1.8146 1.8878 3.4681 5.6241 7.2811 7.6569 7.9936 8.4932 8.5191 8.5725 9.4732 9.5140 9.5774 9.6045 3.5134 3.5341 0.6930 3.9907 1.7550 0.5296 1.8465 1.9052 8.1458 8.9120 99.5955 131.5567 51.4412 109.2097 2.8189 40.8295 17.5408 31.4686 131.5032 82.6714 29.0051 46.4380 10.9462 142.5537 17.2549 44.7663 10.4048 93.6603 138.2827 101.9629 222.7916 207.2893 0.3490 21.8159 216.1977 214.0814 346.2778 44.0646 355.9384 308.3721 265.8821 87.5329 65.7354 84.9094 47.7397 20.6374 78.2012 51.8121 2780.5844 1564.8479 748.6004 416.9622 667.8139 379.2352 253.4079 322.5737 118.4838 74.3821 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-0.000003190 -0.000010250 0.000004714 -0.000007598 0.000006987 -0.000007039 -0.000005716 0.000004858 0.000031865 -0.000008120 0.000009539 -0.000026273 -0.000002200 -0.000007243 0.000013298 -0.000002451 0.000004424 0.000008938 0.000000223 -0.000001881 0.000002278 0.000018378 0.000014107 0.000000349 0.000000400 -0.000004818 -0.000002415 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7585,.4159,.372;1.8679,-.043,1.0833;-.3833,.387,1.2059;.9505,1.7005,-.1391;.5418,-.5095,-.7989;.534,-1.4902,-.5623;-.2677,-.2465,-1.4151;.285,3.1696,-3.0818;-2.1386,.6419,.6408;.5825,-2.2156,3.1744;-1.3809,.2476,-2.2014;-2.1096,.401,-1.5627;.5198,-2.9817,-.0251;1.1011,-3.6369,-.4225;-1.1069,1.1369,-2.5081;.7522,-2.9304,.9321;-2.903,.6596,.0416;-3.4112,1.4428,.2717;-.2661,2.737,-2.4236;.2911,2.5987,-1.6407;1.2499,-2.3545,2.4951;1.5725,-1.4691,2.257; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7585,.4159,.372;1.8679,-.043,1.0833;-.3833,.387,1.2059;.9505,1.7005,-.1391;.5418,-.5095,-.7989;.534,-1.4902,-.5623;-.2677,-.2465,-1.4151;.285,3.1696,-3.0818;-2.1386,.6419,.6408;.5825,-2.2156,3.1744;-1.3809,.2476,-2.2014;-2.1096,.401,-1.5627;.5198,-2.9817,-.0251;1.1011,-3.6369,-.4225;-1.1069,1.1369,-2.5081;.7522,-2.9304,.9321;-2.903,.6596,.0416;-3.4112,1.4428,.2717;-.2661,2.737,-2.4236;.2911,2.5987,-1.6407;1.2499,-2.3545,2.4951;1.5725,-1.4691,2.257; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.3728771099 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214209101 0.000000 1.395436 0.000000 1.414237 2.295166 0.000000 1.395806 2.318576 2.305112 0.000000 1.508049 2.349202 2.382928 2.342314 0.000000 2.134673 2.565530 2.737117 3.245561 1.008931 0.000000 2.164611 3.293037 2.698902 2.627345 1.050777 1.707881 0.000000 4.442515 5.493145 5.155068 3.355701 4.337457 5.303230 3.841006 0.000000 2.918378 4.088665 1.861604 3.357334 3.253076 3.624358 2.918194 5.110938 0.000000 3.848263 3.277954 3.403045 5.142997 4.324229 3.806732 5.065877 8.260078 4.689192 0.000000 3.350828 4.629108 3.553104 3.435047 2.497407 3.061639 1.449721 3.476864 2.967756 6.230685 0.000000 3.459673 4.797780 3.262733 3.616563 2.905485 3.400832 1.957896 3.963269 2.216789 6.044273 0.981023 0.000000 3.429062 3.417869 3.698477 4.703372 2.590573 1.585309 3.167590 6.872937 4.543209 3.290513 4.333315 4.551936 0.000000 4.144191 3.971377 4.587677 5.347128 3.199334 2.224763 3.788709 7.353069 5.471235 3.902099 4.941161 5.283294 0.961844 0.000000 3.506405 4.810417 3.857485 3.187927 2.889696 3.657966 1.952646 2.529531 3.350391 6.810592 0.979795 1.562311 5.076875 5.658205 0.000000 3.392880 3.099149 3.516968 4.757345 2.983530 2.086859 3.708497 7.317116 4.604638 2.359540 4.946622 5.050911 0.986364 1.567109 5.642226 0.000000 3.684511 4.933616 2.789094 3.995714 3.733562 4.098699 3.144444 5.120515 0.971414 5.498170 2.741808 1.808353 4.997922 5.891402 3.155123 5.200168 0.000000 4.295453 5.543896 3.339995 4.388511 4.536833 4.986206 3.947134 5.281072 1.548253 6.144812 3.415621 2.478808 5.925944 6.829804 3.623579 6.074096 0.961546 0.000000 3.775256 4.957876 4.325495 2.788053 3.719124 4.687643 3.149320 0.961323 4.157720 7.522326 2.736642 3.097872 6.250900 6.819159 1.809529 6.664612 4.164887 4.339474 0.000000 3.005652 4.109145 3.667400 1.869845 3.229897 4.235727 2.908294 1.550120 3.864957 6.815208 2.938968 3.255661 5.814055 6.404971 2.200824 6.115792 4.097858 4.324316 0.970818 0.000000 3.524845 2.778207 3.441670 4.844827 3.841335 3.256878 4.694296 7.908823 4.888655 0.962360 5.979099 5.945113 2.697714 3.190413 6.540423 1.738431 5.687835 6.410058 7.239860 6.523710 0.000000 2.787360 1.870498 2.893976 4.021832 3.364803 3.004625 4.285522 7.188817 4.565217 1.542351 5.616750 5.625424 2.933297 3.478710 6.056213 2.136271 5.428652 6.103941 6.555935 5.777684 0.971989 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2429,-.8652,-.2596;1.4167,-1.6162,-.1876;.3159,.0227,-1.358;-.8947,-1.6675,-.3624;.1216,-.0688,1.0152;.9527,.443,1.2706;-.7416,.5277,1.0732;-3.9322,-1.6108,1.0627;-.8765,1.4095,-1.7052;3.6953,.4225,-1.3693;-1.9862,1.2704,1.0437;-1.9982,1.7338,.1791;2.3208,1.2055,1.5161;2.7739,1.112,2.3593;-2.6914,.5923,.9898;2.9404,.8885,.8172;-1.5386,2.0988,-1.5314;-2.153,2.0787,-2.2707;-3.4494,-.982,.5191;-2.6733,-1.4511,.1726;3.6495,.0067,-.5026;3.0065,-.7169,-.5907; 1.1490397 0.5592260 0.5104534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550019586722 -783.550019587 1 7.811830715530e+02 -3.216163665690e+03 9.730791183502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT60.300S Fri Sep 30 01:58:35 2022 -24.65765 -24.65755 -24.65659 -19.17349 -19.15207 -19.14969 -19.14654 -19.14414 -19.13820 -6.87873 -1.21578 -1.17413 -1.16982 -1.07472 -1.04682 -1.04030 -1.03456 -1.03197 -1.02066 -0.60438 -0.59940 -0.57057 -0.56747 -0.56405 -0.55800 -0.54774 -0.53468 -0.51494 -0.50936 -0.45383 -0.44442 -0.43532 -0.42615 -0.41883 -0.41836 -0.40998 -0.40321 -0.39827 -0.38830 -0.38273 -0.37178 -0.35351 -0.34519 -0.34275 -0.33975 -0.33110 -0.01482 0.00059 0.01686 0.02778 0.05129 0.06491 0.08034 0.09266 0.09719 0.11458 0.11941 0.12898 0.13079 0.14462 0.14663 0.15115 0.15814 0.16301 0.17032 0.17196 0.18098 0.18574 0.19550 0.19858 0.20657 0.21426 0.22248 0.23132 0.24279 0.24567 0.25306 0.25492 0.26069 0.27154 0.27388 0.28287 0.28868 0.29370 0.29664 0.31178 0.31439 0.32300 0.33807 0.34474 0.35154 0.35460 0.37390 0.37895 0.39032 0.40736 0.41601 0.43079 0.46139 0.46687 0.48717 0.49234 0.49438 0.50947 0.52009 0.53493 0.54099 0.54990 0.55582 0.56733 0.58208 0.58640 0.61856 0.63146 0.63826 0.66071 0.68553 0.76212 0.90893 0.91756 0.93802 0.94351 0.96624 0.97280 0.98110 0.98691 0.99670 1.00358 1.01975 1.03036 1.03621 1.05557 1.06249 1.07764 1.08183 1.09001 1.10767 1.16785 1.21375 1.21981 1.23542 1.24453 1.25904 1.27624 1.29023 1.30788 1.31902 1.32687 1.33962 1.34752 1.35860 1.36597 1.37557 1.38989 1.39930 1.40693 1.41783 1.43575 1.43825 1.44321 1.46919 1.48009 1.49306 1.52358 1.54769 1.56047 1.56423 1.60497 1.61494 1.62779 1.63132 1.66540 1.70977 1.72382 1.73467 1.74998 1.75491 1.81462 1.87723 1.94063 1.96675 1.99861 2.00155 2.00526 2.03208 2.05440 2.07700 2.18997 2.20157 2.22971 2.25894 2.26703 2.27058 2.29005 2.30976 2.36198 2.39973 2.42177 2.45827 2.47115 2.51376 2.53043 2.64886 2.65714 2.66695 2.68704 2.71816 2.75013 2.83343 2.86705 3.07417 3.07619 3.09788 3.10637 3.10680 3.13123 3.16010 3.18033 3.19644 3.19844 3.23157 3.25966 3.27987 3.29314 3.29954 3.30225 3.32774 3.44495 3.60041 3.65863 3.69235 3.69711 3.71051 3.76815 3.78273 3.79787 3.80358 3.81140 3.83012 3.84089 3.86291 3.86958 3.88288 3.89040 3.89592 3.90431 3.91509 3.95217 3.96866 4.07695 4.23558 4.25418 4.38087 4.63877 4.66530 4.95354 4.96274 4.97450 4.98460 5.00341 5.06752 5.32594 5.35396 5.36359 5.36496 5.37405 5.51998 5.60121 5.61823 5.63496 5.64064 5.65043 5.79278 6.29567 6.32525 6.37198 6.40513 6.43403 6.44916 6.49054 6.63225 6.68741 14.53708 49.84955 49.85552 49.87090 49.87923 49.91884 49.95134 66.81933 66.83572 66.84107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.919188 -0.360204 -0.403206 -0.385301 -0.868002 0.526640 0.559557 0.285733 0.279689 0.267394 -0.712122 0.390119 -0.684117 0.286832 0.374906 0.408301 -0.577486 0.273518 -0.600584 0.298310 -0.573845 0.294679 -0.00000 -0.3334 0.2256 0.0662 0.4080 -50.7555 -67.1608 -50.6856 7.5269 1.5922 -5.6351 5.4451 -10.9602 5.5150 7.5269 1.5922 -5.6351 -21.6905 -22.0244 -7.2519 -14.3643 -4.2596 3.8264 12.8693 7.1163 -2.2815 21.1019 -1621.5607 -643.0156 -345.1500 118.6838 -54.6114 32.0219 -14.3262 66.7466 -20.2617 -315.2909 -211.2239 -159.1858 -64.9481 -3.1325 14.4601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5500196 RMSD=1.797e-09 Dipole=-0.1147384,0.0330987,-0.1072554 Quadrupole=-5.0067303,3.4884837,1.5182466,-4.615332,-6.7469027,-3.6711224 PG=C01 [X(B1F3H12O6)] 0 0.7585407039 0.4159372505 0.371986501 0 1.8678993595 -0.0429817328 1.0832949303 0 -0.3833021585 0.3869568558 1.2059054294 0 0.9504830124 1.7005480902 -0.1390994231 0 0.5417541466 -0.5094506506 -0.7988563488 0 0.5339634027 -1.4902300198 -0.56231442 0 -0.2677209322 -0.2464571381 -1.4150671768 0 0.285049478 3.1696272298 -3.0818422571 0 -2.1386389714 0.6418523741 0.6407606063 0 0.582487879 -2.2155705334 3.1743603818 0 -1.3809143143 0.2476391768 -2.2014262984 0 -2.1095708818 0.4009586778 -1.5627091662 0 0.5198179661 -2.9816779383 -0.0251122553 0 1.1010983966 -3.6369413818 -0.4224614509 0 -1.1069147993 1.136937771 -2.5081364641 0 0.7521995588 -2.9303821606 0.9321135028 0 -2.9030254351 0.6596029237 0.041557725 0 -3.4111547883 1.4428216956 0.2716544827 0 -0.2660582737 2.7370041354 -2.4236180798 0 0.2910776329 2.5987154046 -1.6406987325 0 1.2498749514 -2.3545470541 2.4950831953 0 1.5725187208 -1.4691116743 2.2570349305 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7585,.4159,.372;1.8679,-.043,1.0833;-.3833,.387,1.2059;.9505,1.7005,-.1391;.5418,-.5095,-.7989;.534,-1.4902,-.5623;-.2677,-.2465,-1.4151;.285,3.1696,-3.0818;-2.1386,.6419,.6408;.5825,-2.2156,3.1744;-1.3809,.2476,-2.2014;-2.1096,.401,-1.5627;.5198,-2.9817,-.0251;1.1011,-3.6369,-.4225;-1.1069,1.1369,-2.5081;.7522,-2.9304,.9321;-2.903,.6596,.0416;-3.4112,1.4428,.2717;-.2661,2.737,-2.4236;.2911,2.5987,-1.6407;1.2499,-2.3545,2.4951;1.5725,-1.4691,2.257; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.3728771099 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214209101 0.000000 1.395436 0.000000 1.414237 2.295166 0.000000 1.395806 2.318576 2.305112 0.000000 1.508049 2.349202 2.382928 2.342314 0.000000 2.134673 2.565530 2.737117 3.245561 1.008931 0.000000 2.164611 3.293037 2.698902 2.627345 1.050777 1.707881 0.000000 4.442515 5.493145 5.155068 3.355701 4.337457 5.303230 3.841006 0.000000 2.918378 4.088665 1.861604 3.357334 3.253076 3.624358 2.918194 5.110938 0.000000 3.848263 3.277954 3.403045 5.142997 4.324229 3.806732 5.065877 8.260078 4.689192 0.000000 3.350828 4.629108 3.553104 3.435047 2.497407 3.061639 1.449721 3.476864 2.967756 6.230685 0.000000 3.459673 4.797780 3.262733 3.616563 2.905485 3.400832 1.957896 3.963269 2.216789 6.044273 0.981023 0.000000 3.429062 3.417869 3.698477 4.703372 2.590573 1.585309 3.167590 6.872937 4.543209 3.290513 4.333315 4.551936 0.000000 4.144191 3.971377 4.587677 5.347128 3.199334 2.224763 3.788709 7.353069 5.471235 3.902099 4.941161 5.283294 0.961844 0.000000 3.506405 4.810417 3.857485 3.187927 2.889696 3.657966 1.952646 2.529531 3.350391 6.810592 0.979795 1.562311 5.076875 5.658205 0.000000 3.392880 3.099149 3.516968 4.757345 2.983530 2.086859 3.708497 7.317116 4.604638 2.359540 4.946622 5.050911 0.986364 1.567109 5.642226 0.000000 3.684511 4.933616 2.789094 3.995714 3.733562 4.098699 3.144444 5.120515 0.971414 5.498170 2.741808 1.808353 4.997922 5.891402 3.155123 5.200168 0.000000 4.295453 5.543896 3.339995 4.388511 4.536833 4.986206 3.947134 5.281072 1.548253 6.144812 3.415621 2.478808 5.925944 6.829804 3.623579 6.074096 0.961546 0.000000 3.775256 4.957876 4.325495 2.788053 3.719124 4.687643 3.149320 0.961323 4.157720 7.522326 2.736642 3.097872 6.250900 6.819159 1.809529 6.664612 4.164887 4.339474 0.000000 3.005652 4.109145 3.667400 1.869845 3.229897 4.235727 2.908294 1.550120 3.864957 6.815208 2.938968 3.255661 5.814055 6.404971 2.200824 6.115792 4.097858 4.324316 0.970818 0.000000 3.524845 2.778207 3.441670 4.844827 3.841335 3.256878 4.694296 7.908823 4.888655 0.962360 5.979099 5.945113 2.697714 3.190413 6.540423 1.738431 5.687835 6.410058 7.239860 6.523710 0.000000 2.787360 1.870498 2.893976 4.021832 3.364803 3.004625 4.285522 7.188817 4.565217 1.542351 5.616750 5.625424 2.933297 3.478710 6.056213 2.136271 5.428652 6.103941 6.555935 5.777684 0.971989 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2429,-.8652,-.2596;1.4167,-1.6162,-.1876;.3159,.0227,-1.358;-.8947,-1.6675,-.3624;.1216,-.0688,1.0152;.9527,.443,1.2706;-.7416,.5277,1.0732;-3.9322,-1.6108,1.0627;-.8765,1.4095,-1.7052;3.6953,.4225,-1.3693;-1.9862,1.2704,1.0437;-1.9982,1.7338,.1791;2.3208,1.2055,1.5161;2.7739,1.112,2.3593;-2.6914,.5923,.9898;2.9404,.8885,.8172;-1.5386,2.0988,-1.5314;-2.153,2.0787,-2.2707;-3.4494,-.982,.5191;-2.6733,-1.4511,.1726;3.6495,.0067,-.5026;3.0065,-.7169,-.5907; 1.1490397 0.5592260 0.5104534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550019586722 -783.550019587 1 7.811830715530e+02 -3.216163665690e+03 9.730791183502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7625 159.72 0.0395 0.000 45 47 -0.13262 45 49 0.12948 46 47 0.61086 46 48 -0.22544 46 49 -0.12756 -783.264753412 2 Singlet-A 7.9265 156.42 0.0433 0.000 43 47 0.16784 44 47 0.46728 44 48 0.26278 45 47 0.34698 45 48 -0.14867 3 Singlet-A 7.9464 156.02 0.0613 0.000 43 48 -0.17460 44 47 -0.35854 45 47 0.39335 45 48 -0.32904 46 48 -0.14087 46 49 0.11300 4 Singlet-A 8.0661 153.71 0.0536 0.000 42 47 0.20285 42 48 0.16619 43 47 0.51976 44 47 -0.15677 44 48 0.11462 45 47 -0.11762 45 48 -0.10386 46 47 -0.17504 46 48 -0.14213 5 Singlet-A 8.2561 150.17 0.0505 0.000 42 47 0.55818 43 47 -0.15460 43 48 0.26022 44 48 -0.13113 45 49 -0.12754 46 47 0.11012 6 Singlet-A 8.3760 148.02 0.0055 0.000 43 47 0.17381 44 47 -0.14294 46 47 0.24091 46 48 0.60527 7 Singlet-A 8.5260 145.42 0.0046 0.000 43 47 0.15078 44 47 -0.12314 45 47 0.42016 45 48 0.42498 46 49 -0.24336 8 Singlet-A 8.6598 143.17 0.0019 0.000 41 47 0.15531 42 47 -0.23356 43 47 0.26276 43 48 0.33196 44 48 -0.24141 45 49 -0.21009 46 48 -0.11036 46 49 0.27565 9 Singlet-A 8.7398 141.86 0.0011 0.000 44 47 -0.18995 44 48 0.38983 45 48 0.31310 46 49 0.42470 10 Singlet-A 8.7683 141.40 0.0005 0.000 41 47 0.13169 42 47 -0.11699 43 47 -0.13184 43 48 0.38290 44 47 -0.20797 44 48 0.35964 44 50 -0.11000 45 48 -0.16362 46 49 -0.27333 11 Singlet-A 8.8841 139.56 0.0169 0.000 41 47 0.59305 42 48 0.21249 43 48 -0.17632 44 49 -0.14763 12 Singlet-A 8.9530 138.48 0.0017 0.000 43 48 0.25560 43 49 -0.11348 44 48 -0.12542 45 49 0.56474 45 50 -0.12774 46 48 0.10065 46 49 0.16316 13 Singlet-A 8.9694 138.23 0.0046 0.000 41 47 -0.29632 42 47 -0.23317 42 48 0.39996 42 49 0.10190 44 49 -0.29139 44 50 -0.18588 46 50 -0.13129 14 Singlet-A 9.0564 136.90 0.0039 0.000 42 48 0.44997 44 49 0.41463 44 50 0.20502 46 50 0.17216 15 Singlet-A 9.0925 136.36 0.0059 0.000 43 48 0.11015 43 49 0.55205 44 50 0.20532 45 48 0.14148 45 49 0.10219 46 50 -0.24126 16 Singlet-A 9.1623 135.32 0.0038 0.000 40 47 -0.31854 42 49 -0.16830 43 49 0.23199 43 50 -0.14481 44 49 -0.19506 46 50 0.47440 17 Singlet-A 9.1883 134.94 0.0022 0.000 40 47 0.61160 43 49 0.11274 44 49 -0.12918 46 50 0.26300 18 Singlet-A 9.2362 134.24 0.0049 0.000 42 48 -0.14274 42 49 0.44779 42 50 0.26224 43 50 0.25243 45 50 -0.13666 46 50 0.23839 19 Singlet-A 9.3360 132.80 0.0093 0.000 39 47 0.54418 41 48 -0.32457 43 49 -0.10804 44 49 -0.10467 20 Singlet-A 9.4151 131.69 0.0012 0.000 39 47 -0.16092 42 49 0.12097 43 49 -0.16664 43 50 0.11822 44 49 -0.32320 44 50 0.43839 45 50 0.28753 PT2984.700S Fri Sep 30 02:05:18 2022 -24.65765 -24.65755 -24.65659 -19.17349 -19.15207 -19.14969 -19.14654 -19.14414 -19.13820 -6.87873 -1.21578 -1.17413 -1.16982 -1.07472 -1.04682 -1.04030 -1.03456 -1.03197 -1.02066 -0.60438 -0.59940 -0.57057 -0.56747 -0.56405 -0.55800 -0.54774 -0.53468 -0.51494 -0.50936 -0.45383 -0.44442 -0.43532 -0.42615 -0.41883 -0.41836 -0.40998 -0.40321 -0.39827 -0.38830 -0.38273 -0.37178 -0.35351 -0.34519 -0.34275 -0.33975 -0.33110 -0.01482 0.00059 0.01686 0.02778 0.05129 0.06491 0.08034 0.09266 0.09719 0.11458 0.11941 0.12898 0.13079 0.14462 0.14663 0.15115 0.15814 0.16301 0.17032 0.17196 0.18098 0.18574 0.19550 0.19858 0.20657 0.21426 0.22248 0.23132 0.24279 0.24567 0.25306 0.25492 0.26069 0.27154 0.27388 0.28287 0.28868 0.29370 0.29664 0.31178 0.31439 0.32300 0.33807 0.34474 0.35154 0.35460 0.37390 0.37895 0.39032 0.40736 0.41601 0.43079 0.46139 0.46687 0.48717 0.49234 0.49438 0.50947 0.52009 0.53493 0.54099 0.54990 0.55582 0.56733 0.58208 0.58640 0.61856 0.63146 0.63826 0.66071 0.68553 0.76212 0.90893 0.91756 0.93802 0.94351 0.96624 0.97280 0.98110 0.98691 0.99670 1.00358 1.01975 1.03036 1.03621 1.05557 1.06249 1.07764 1.08183 1.09001 1.10767 1.16785 1.21375 1.21981 1.23542 1.24453 1.25904 1.27624 1.29023 1.30788 1.31902 1.32687 1.33962 1.34752 1.35860 1.36597 1.37557 1.38989 1.39930 1.40693 1.41783 1.43575 1.43825 1.44321 1.46919 1.48009 1.49306 1.52358 1.54769 1.56047 1.56423 1.60497 1.61494 1.62779 1.63132 1.66540 1.70977 1.72382 1.73467 1.74998 1.75491 1.81462 1.87723 1.94063 1.96675 1.99861 2.00155 2.00526 2.03208 2.05440 2.07700 2.18997 2.20157 2.22971 2.25894 2.26703 2.27058 2.29005 2.30976 2.36198 2.39973 2.42177 2.45827 2.47115 2.51376 2.53043 2.64886 2.65714 2.66695 2.68704 2.71816 2.75013 2.83343 2.86705 3.07417 3.07619 3.09788 3.10637 3.10680 3.13123 3.16010 3.18033 3.19644 3.19844 3.23157 3.25966 3.27987 3.29314 3.29954 3.30225 3.32774 3.44495 3.60041 3.65863 3.69235 3.69711 3.71051 3.76815 3.78273 3.79787 3.80358 3.81140 3.83012 3.84089 3.86291 3.86958 3.88288 3.89040 3.89592 3.90431 3.91509 3.95217 3.96866 4.07695 4.23558 4.25418 4.38087 4.63877 4.66530 4.95354 4.96274 4.97450 4.98460 5.00341 5.06752 5.32594 5.35396 5.36359 5.36496 5.37405 5.51998 5.60121 5.61823 5.63496 5.64064 5.65043 5.79278 6.29567 6.32525 6.37198 6.40513 6.43403 6.44916 6.49054 6.63225 6.68741 14.53708 49.84955 49.85552 49.87090 49.87923 49.91884 49.95134 66.81933 66.83572 66.84107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.919188 -0.360204 -0.403206 -0.385301 -0.868002 0.526640 0.559557 0.285733 0.279689 0.267394 -0.712122 0.390119 -0.684117 0.286832 0.374906 0.408301 -0.577486 0.273518 -0.600584 0.298310 -0.573845 0.294679 -0.00000 -0.3334 0.2256 0.0662 0.4080 -50.7555 -67.1608 -50.6856 7.5269 1.5922 -5.6351 5.4451 -10.9602 5.5150 7.5269 1.5922 -5.6351 -21.6905 -22.0244 -7.2519 -14.3643 -4.2596 3.8264 12.8693 7.1163 -2.2815 21.1019 -1621.5607 -643.0156 -345.1500 118.6838 -54.6114 32.0219 -14.3262 66.7466 -20.2617 -315.2909 -211.2239 -159.1858 -64.9481 -3.1325 14.4601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5500196 RMSD=1.797e-09 PG=C01 [X(B1F3H12O6)] 0 0.7585407039 0.4159372505 0.371986501 0 1.8678993595 -0.0429817328 1.0832949303 0 -0.3833021585 0.3869568558 1.2059054294 0 0.9504830124 1.7005480902 -0.1390994231 0 0.5417541466 -0.5094506506 -0.7988563488 0 0.5339634027 -1.4902300198 -0.56231442 0 -0.2677209322 -0.2464571381 -1.4150671768 0 0.285049478 3.1696272298 -3.0818422571 0 -2.1386389714 0.6418523741 0.6407606063 0 0.582487879 -2.2155705334 3.1743603818 0 -1.3809143143 0.2476391768 -2.2014262984 0 -2.1095708818 0.4009586778 -1.5627091662 0 0.5198179661 -2.9816779383 -0.0251122553 0 1.1010983966 -3.6369413818 -0.4224614509 0 -1.1069147993 1.136937771 -2.5081364641 0 0.7521995588 -2.9303821606 0.9321135028 0 -2.9030254351 0.6596029237 0.041557725 0 -3.4111547883 1.4428216956 0.2716544827 0 -0.2660582737 2.7370041354 -2.4236180798 0 0.2910776329 2.5987154046 -1.6406987325 0 1.2498749514 -2.3545470541 2.4950831953 0 1.5725187208 -1.4691116743 2.2570349305 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7585,.4159,.372;1.8679,-.043,1.0833;-.3833,.387,1.2059;.9505,1.7005,-.1391;.5418,-.5095,-.7989;.534,-1.4902,-.5623;-.2677,-.2465,-1.4151;.285,3.1696,-3.0818;-2.1386,.6419,.6408;.5825,-2.2156,3.1744;-1.3809,.2476,-2.2014;-2.1096,.401,-1.5627;.5198,-2.9817,-.0251;1.1011,-3.6369,-.4225;-1.1069,1.1369,-2.5081;.7522,-2.9304,.9321;-2.903,.6596,.0416;-3.4112,1.4428,.2717;-.2661,2.737,-2.4236;.2911,2.5987,-1.6407;1.2499,-2.3545,2.4951;1.5725,-1.4691,2.257; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 678.3728771099 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214209101 0.000000 1.395436 0.000000 1.414237 2.295166 0.000000 1.395806 2.318576 2.305112 0.000000 1.508049 2.349202 2.382928 2.342314 0.000000 2.134673 2.565530 2.737117 3.245561 1.008931 0.000000 2.164611 3.293037 2.698902 2.627345 1.050777 1.707881 0.000000 4.442515 5.493145 5.155068 3.355701 4.337457 5.303230 3.841006 0.000000 2.918378 4.088665 1.861604 3.357334 3.253076 3.624358 2.918194 5.110938 0.000000 3.848263 3.277954 3.403045 5.142997 4.324229 3.806732 5.065877 8.260078 4.689192 0.000000 3.350828 4.629108 3.553104 3.435047 2.497407 3.061639 1.449721 3.476864 2.967756 6.230685 0.000000 3.459673 4.797780 3.262733 3.616563 2.905485 3.400832 1.957896 3.963269 2.216789 6.044273 0.981023 0.000000 3.429062 3.417869 3.698477 4.703372 2.590573 1.585309 3.167590 6.872937 4.543209 3.290513 4.333315 4.551936 0.000000 4.144191 3.971377 4.587677 5.347128 3.199334 2.224763 3.788709 7.353069 5.471235 3.902099 4.941161 5.283294 0.961844 0.000000 3.506405 4.810417 3.857485 3.187927 2.889696 3.657966 1.952646 2.529531 3.350391 6.810592 0.979795 1.562311 5.076875 5.658205 0.000000 3.392880 3.099149 3.516968 4.757345 2.983530 2.086859 3.708497 7.317116 4.604638 2.359540 4.946622 5.050911 0.986364 1.567109 5.642226 0.000000 3.684511 4.933616 2.789094 3.995714 3.733562 4.098699 3.144444 5.120515 0.971414 5.498170 2.741808 1.808353 4.997922 5.891402 3.155123 5.200168 0.000000 4.295453 5.543896 3.339995 4.388511 4.536833 4.986206 3.947134 5.281072 1.548253 6.144812 3.415621 2.478808 5.925944 6.829804 3.623579 6.074096 0.961546 0.000000 3.775256 4.957876 4.325495 2.788053 3.719124 4.687643 3.149320 0.961323 4.157720 7.522326 2.736642 3.097872 6.250900 6.819159 1.809529 6.664612 4.164887 4.339474 0.000000 3.005652 4.109145 3.667400 1.869845 3.229897 4.235727 2.908294 1.550120 3.864957 6.815208 2.938968 3.255661 5.814055 6.404971 2.200824 6.115792 4.097858 4.324316 0.970818 0.000000 3.524845 2.778207 3.441670 4.844827 3.841335 3.256878 4.694296 7.908823 4.888655 0.962360 5.979099 5.945113 2.697714 3.190413 6.540423 1.738431 5.687835 6.410058 7.239860 6.523710 0.000000 2.787360 1.870498 2.893976 4.021832 3.364803 3.004625 4.285522 7.188817 4.565217 1.542351 5.616750 5.625424 2.933297 3.478710 6.056213 2.136271 5.428652 6.103941 6.555935 5.777684 0.971989 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2429,-.8652,-.2596;1.4167,-1.6162,-.1876;.3159,.0227,-1.358;-.8947,-1.6675,-.3624;.1216,-.0688,1.0152;.9527,.443,1.2706;-.7416,.5277,1.0732;-3.9322,-1.6108,1.0627;-.8765,1.4095,-1.7052;3.6953,.4225,-1.3693;-1.9862,1.2704,1.0437;-1.9982,1.7338,.1791;2.3208,1.2055,1.5161;2.7739,1.112,2.3593;-2.6914,.5923,.9898;2.9404,.8885,.8172;-1.5386,2.0988,-1.5314;-2.153,2.0787,-2.2707;-3.4494,-.982,.5191;-2.6733,-1.4511,.1726;3.6495,.0067,-.5026;3.0065,-.7169,-.5907; 1.1490397 0.5592260 0.5104534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.14D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554843335097 -783.592544084265 -0.037700749168 -783.592743261442 -0.000199177177 -783.593018204938 -0.000274943496 -783.593036408782 -0.000018203844 -783.593037600609 -0.000001191827 -783.593037674655 -0.000000074047 -783.593037686853 -0.000000012197 -783.593037686875 -0.000000000023 -783.593037686943 -0.000000000067 -783.593037687 10 7.810574884936e+02 -3.216362603436e+03 9.733606210553e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1403.700S Fri Sep 30 02:08:29 2022 -24.65466 -24.65448 -24.65290 -19.16990 -19.15107 -19.14840 -19.14484 -19.14282 -19.13744 -6.86681 -1.21051 -1.16963 -1.16516 -1.07090 -1.04435 -1.03745 -1.03165 -1.02943 -1.01814 -0.59971 -0.59525 -0.56789 -0.56444 -0.56067 -0.55536 -0.54525 -0.53057 -0.51065 -0.50537 -0.45246 -0.44295 -0.43318 -0.42395 -0.41736 -0.41686 -0.40857 -0.40190 -0.39691 -0.38732 -0.38079 -0.37021 -0.35288 -0.34435 -0.34220 -0.33889 -0.33076 -0.01443 0.00094 0.01637 0.02691 0.05072 0.06353 0.07949 0.09103 0.09616 0.11193 0.11741 0.12786 0.12890 0.14251 0.14477 0.15052 0.15495 0.16081 0.16906 0.17079 0.17967 0.18112 0.19365 0.19611 0.20153 0.20686 0.21796 0.22481 0.22864 0.23943 0.24863 0.25107 0.25179 0.26305 0.26563 0.27329 0.28006 0.28625 0.28895 0.30120 0.30906 0.31249 0.32051 0.33500 0.33900 0.34219 0.36698 0.37197 0.37892 0.39229 0.39836 0.40498 0.41165 0.43151 0.44466 0.44976 0.46767 0.47393 0.48272 0.49315 0.50270 0.50598 0.52274 0.52733 0.53432 0.54054 0.54888 0.55729 0.57229 0.59853 0.60423 0.62396 0.63138 0.64607 0.65582 0.66366 0.67005 0.68409 0.69054 0.70538 0.71004 0.71149 0.74357 0.77070 0.77593 0.78076 0.78522 0.80620 0.80910 0.81159 0.82851 0.83693 0.84282 0.86213 0.86667 0.89270 0.89507 0.90585 0.91528 0.92684 0.93856 0.94052 0.95678 0.95952 0.97585 0.98825 0.99405 1.01039 1.01799 1.03104 1.03360 1.04764 1.06170 1.06230 1.07101 1.08123 1.10058 1.10347 1.12235 1.13067 1.14145 1.14678 1.14922 1.15445 1.16941 1.17532 1.18661 1.19203 1.20177 1.21311 1.23856 1.24247 1.24832 1.25786 1.27258 1.28392 1.29503 1.30058 1.31344 1.32295 1.32993 1.34078 1.34678 1.35917 1.37184 1.37946 1.38714 1.40170 1.41968 1.42581 1.43497 1.44441 1.44907 1.46198 1.49645 1.50559 1.51372 1.51879 1.53061 1.55547 1.55943 1.56041 1.57723 1.58656 1.59169 1.60813 1.61571 1.64142 1.64904 1.68105 1.69110 1.70432 1.72107 1.74931 1.76778 1.76960 1.77990 1.79910 1.81851 1.82788 1.84374 1.87413 1.91859 1.98093 1.98948 2.04446 2.07687 2.09190 2.10507 2.15067 2.17295 2.18299 2.19586 2.24048 2.26131 2.29147 2.31520 2.37220 2.41051 2.52590 2.55262 2.60529 2.65777 2.67487 2.70372 2.72609 2.74204 2.75028 2.76768 2.77824 2.78554 2.80038 2.83376 2.85174 2.87275 2.89608 2.97884 3.06182 3.10782 3.12297 3.13764 3.14804 3.17311 3.20396 3.24154 3.24619 3.28176 3.29409 3.31055 3.32641 3.33869 3.35515 3.37176 3.38669 3.39829 3.40734 3.42403 3.43577 3.44234 3.44969 3.45763 3.46800 3.48463 3.49870 3.50225 3.50915 3.53399 3.61848 3.64810 3.68520 3.70637 3.72184 3.72471 3.75424 3.81267 3.85046 3.98600 3.99836 4.00803 4.01330 4.02292 4.08636 4.10555 4.13914 4.14967 4.16617 4.23283 4.24330 4.27913 4.28430 4.30076 4.31360 4.32464 4.34664 4.39730 4.60141 4.61034 4.61489 4.62144 4.65256 4.65815 4.68391 4.70314 4.70852 4.71328 4.73415 4.74990 4.75892 4.76401 4.78397 4.79652 4.80805 4.82266 4.83911 4.86859 4.90227 4.92308 4.92857 4.95834 4.99554 5.02924 5.03522 5.05715 5.06547 5.07666 5.08456 5.10048 5.10158 5.10791 5.13030 5.14000 5.14492 5.16747 5.17847 5.20435 5.22076 5.24441 5.25171 5.27215 5.28146 5.29052 5.30642 5.32070 5.32753 5.36457 5.37542 5.39016 5.41752 5.42973 5.44417 5.45262 5.45612 5.47765 5.50230 5.52257 5.53181 5.53430 5.57321 5.58017 5.59082 5.61354 5.64741 5.65134 5.68391 5.70416 5.74409 5.75630 5.75894 5.76771 5.77264 5.78487 5.80323 5.85381 5.92384 6.09108 6.40453 6.47453 6.51193 6.51584 6.55175 6.60033 6.63905 6.64622 6.64932 6.66987 6.69162 6.71682 6.73157 6.74828 6.77102 6.77187 6.86353 6.88892 6.91528 6.94106 6.94840 6.96300 6.98188 6.98248 7.00213 7.01300 7.02266 7.04082 7.04502 7.07827 7.11991 7.14153 7.18956 7.22506 7.34002 7.36698 7.41773 7.45419 7.47235 7.64895 8.03556 8.05153 14.33520 14.34417 14.35469 14.36965 14.37925 14.38585 14.38936 14.41011 14.41405 14.42665 14.43279 14.43818 14.44778 14.45562 14.45887 14.46913 14.48186 14.58163 14.64984 14.65184 14.65661 14.66034 14.69252 14.79345 14.92454 15.03282 15.04420 15.06377 15.06679 15.07047 16.02079 19.33347 19.35500 19.36971 19.37550 19.38019 19.38622 19.40706 19.43168 19.45336 19.48452 19.53312 19.57885 19.58482 19.63475 19.65464 49.98052 49.98604 49.98899 50.00248 50.04837 50.10698 66.98610 67.06612 67.07874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.250236 -0.406559 -0.485593 -0.463083 -1.094235 0.575285 0.667267 0.240159 0.341144 0.233226 -0.738286 0.375792 -0.688463 0.240500 0.366889 0.442324 -0.590419 0.235858 -0.617412 0.369630 -0.575574 0.321313 -0.00000 -0.2990 0.4048 0.1739 0.5325 -50.1201 -66.2116 -50.7132 7.0720 1.5587 -5.2959 5.5615 -10.5300 4.9685 7.0720 1.5587 -5.2959 -20.5080 -20.0119 -6.3910 -13.9176 -3.3072 4.0947 12.3471 7.1750 -2.1787 20.2900 -1596.0117 -634.4975 -346.6970 114.4678 -52.7701 28.2695 -13.7163 64.7067 -18.3850 -316.2315 -213.7625 -158.2331 -63.8067 -2.4788 13.9845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5930377 RMSD=2.396e-09 Dipole=-0.1519958,-0.0338314,-0.1401327 Quadrupole=-4.7849367,3.3900564,1.3948803,-4.4978077,-6.2327491,-3.6417022 PG=C01 [X(B1F3H12O6)] 0 0.7585407039 0.4159372505 0.371986501 0 1.8678993595 -0.0429817328 1.0832949303 0 -0.3833021585 0.3869568558 1.2059054294 0 0.9504830124 1.7005480902 -0.1390994231 0 0.5417541466 -0.5094506506 -0.7988563488 0 0.5339634027 -1.4902300198 -0.56231442 0 -0.2677209322 -0.2464571381 -1.4150671768 0 0.285049478 3.1696272298 -3.0818422571 0 -2.1386389714 0.6418523741 0.6407606063 0 0.582487879 -2.2155705334 3.1743603818 0 -1.3809143143 0.2476391768 -2.2014262984 0 -2.1095708818 0.4009586778 -1.5627091662 0 0.5198179661 -2.9816779383 -0.0251122553 0 1.1010983966 -3.6369413818 -0.4224614509 0 -1.1069147993 1.136937771 -2.5081364641 0 0.7521995588 -2.9303821606 0.9321135028 0 -2.9030254351 0.6596029237 0.041557725 0 -3.4111547883 1.4428216956 0.2716544827 0 -0.2660582737 2.7370041354 -2.4236180798 0 0.2910776329 2.5987154046 -1.6406987325 0 1.2498749514 -2.3545470541 2.4950831953 0 1.5725187208 -1.4691116743 2.2570349305