Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 5H2O-BF3/ CONF19 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5851,.9102,.7348;-1.8012,1.8544,-.8466;-2.5344,1.2652,-1.1552;-3.7083,.1299,-1.6162;-4.3584,.1238,-.9052;-1.3638,2.15,-1.6539;-3.2257,-.696,-1.4988;-.1956,.336,.354;-.8531,.9633,-.1445;1.6704,1.7238,1.2855;2.3845,1.0822,1.527;2.0345,2.249,.5633;3.478,-.1691,1.8874;3.4049,-.3171,2.8365;3.0127,-.9162,1.4946;.1924,-.9099,-.3877;-.9761,-1.5975,-.6999;.8862,-.5918,-1.5498;.9959,-1.6757,.4547; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070962/Gau-9955.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070962/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF19 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 8 8 10 10 11 13 13 16 16 16 8 10 3 6 9 4 5 7 9 16 11 12 13 14 15 17 18 19 1.0412 1.4639 0.9899 0.9646 1.4784 1.697 0.9634 0.9637 1.0365 1.501 0.9899 0.9644 1.7005 0.9633 0.9637 1.3913 1.3903 1.3935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 3 5 1 1 9 1 1 11 11 11 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 104.9078 105.3258 106.9392 105.6946 101.1745 104.037 108.5323 116.4013 115.3788 105.4509 107.5107 105.2667 105.8429 99.9943 104.2266 107.7008 110.6163 107.845 110.1636 110.3838 110.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 10 8 2 2 10 1 3 9 11 1 3 9 11 10 4 8 13 10 4 8 13 15 16 7 16 15 16 7 16 -1 -1 -1 -1 -2 -2 -2 -2 180.3978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6524 179.7673 173.2832 180.7537 178.3913 180.5281 181.9694 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 1 1 12 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 13 13 13 13 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 14 15 14 15 -156.8569 95.621 91.3837 -16.1384 -177.8984 49.1682 70.8171 -62.1163 -164.8962 -52.7896 -32.4718 79.6348 174.3316 -65.2271 55.1984 -56.7473 63.6941 -175.8804 -100.7425 6.4734 146.8041 -105.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 541.8814545231 19 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= 258 RedAO= T EigKep= 2.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00163 0.00367 0.00486 0.00846 0.00910 0.01483 0.02195 0.02378 0.02657 0.03279 0.03288 0.03318 0.03660 0.04297 0.04836 0.05228 0.06316 0.07063 0.07351 0.07578 0.08593 0.09636 0.10284 0.10324 0.11644 0.12126 0.12414 0.12957 0.14608 0.15782 0.15954 0.22554 0.25093 0.25671 0.29915 0.38301 0.41340 0.43378 0.45588 0.47652 0.49561 0.49695 0.54359 0.54547 0.54649 0.54688 0.54806 0.59227 0.62800 0.94534 -5.62870375e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94013 2.89478 1.86454 1.82568 2.89387 3.32958 1.82480 1.83479 1.94032 2.83118 1.86447 1.82569 3.32993 1.82479 1.83479 2.66036 2.64216 2.66038 1.84593 1.79324 1.92142 1.95747 1.66808 1.83454 1.89643 2.00090 2.00050 1.79244 1.92121 1.84587 1.95934 1.66896 1.83468 1.87972 1.93411 1.87984 1.92396 1.92126 1.92400 3.11298 2.91566 3.11293 2.91532 3.17736 3.07518 3.17673 3.20702 -2.36270 2.05565 1.94479 0.07995 2.74118 0.46086 0.77994 -1.50038 -2.74421 -0.78343 -0.46381 1.49697 3.07245 -1.10506 1.00075 -0.99969 1.10599 -3.07138 -1.94443 -0.07872 2.36386 -2.05361 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00004 -0.00001 -0.00000 0.00010 0.00013 0.00001 -0.00002 -0.00003 -0.00007 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00005 -0.00000 0.00002 -0.00002 0.00024 -0.00000 -0.00021 0.00006 -0.00005 0.00003 -0.00004 -0.00011 0.00028 -0.00004 -0.00002 -0.00016 -0.00010 0.00000 0.00003 -0.00002 0.00003 -0.00000 -0.00002 -0.00002 -0.00017 -0.00006 -0.00016 -0.00011 -0.00005 -0.00021 -0.00019 0.00023 -0.00086 -0.00078 -0.00095 -0.00087 0.00038 0.00058 0.00033 0.00053 0.00046 0.00053 0.00028 0.00035 0.00008 0.00009 0.00007 -0.00001 -0.00001 -0.00002 0.00029 0.00019 0.00022 0.00012 -0.00006 0.00007 -0.00001 0.00001 0.00012 0.00006 0.00001 0.00001 -0.00002 -0.00005 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00005 0.00003 0.00000 0.00001 -0.00011 -0.00006 0.00052 0.00006 0.00004 -0.00007 -0.00014 0.00015 -0.00004 0.00001 0.00005 0.00020 0.00004 0.00001 -0.00000 0.00001 -0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00005 0.00021 -0.00036 0.00042 0.00008 -0.00015 0.00006 -0.00012 0.00023 0.00005 0.00030 0.00039 0.00037 0.00046 -0.00031 -0.00033 -0.00043 -0.00045 -0.00005 -0.00002 -0.00006 -0.00013 -0.00011 -0.00014 0.00009 0.00019 0.00007 0.00016 -0.00004 0.00011 -0.00002 0.00001 0.00021 0.00019 0.00001 -0.00001 -0.00006 -0.00012 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00002 -0.00001 0.00012 -0.00007 0.00031 0.00012 -0.00001 -0.00004 -0.00018 0.00004 0.00024 -0.00003 0.00003 0.00004 -0.00005 0.00001 0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00019 -0.00008 -0.00020 0.00010 -0.00041 0.00020 -0.00011 0.00008 -0.00080 -0.00089 -0.00072 -0.00082 0.00068 0.00096 0.00071 0.00099 0.00015 0.00020 -0.00015 -0.00010 0.00004 0.00007 0.00002 -0.00014 -0.00011 -0.00016 0.00038 0.00038 0.00028 0.00028 1.94008 2.89489 1.86452 1.82569 2.89408 3.32977 1.82481 1.83479 1.94026 2.83106 1.86447 1.82569 3.32992 1.82479 1.83477 2.66035 2.64218 2.66040 1.84592 1.79336 1.92135 1.95778 1.66820 1.83454 1.89640 2.00072 2.00054 1.79269 1.92118 1.84590 1.95938 1.66891 1.83469 1.87974 1.93411 1.87982 1.92397 1.92128 1.92398 3.11279 2.91559 3.11273 2.91542 3.17695 3.07539 3.17662 3.20710 -2.36349 2.05476 1.94407 0.07913 2.74186 0.46182 0.78064 -1.49939 -2.74406 -0.78322 -0.46396 1.49688 3.07249 -1.10499 1.00077 -0.99983 1.10588 -3.07155 -1.94405 -0.07834 2.36415 -2.05333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.001320 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.653540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 8 8 10 10 11 13 13 16 16 16 8 10 3 6 9 4 5 7 9 16 11 12 13 14 15 17 18 19 1.0267 1.5319 0.9867 0.9661 1.5314 1.7619 0.9656 0.9709 1.0268 1.4982 0.9866 0.9661 1.7621 0.9656 0.9709 1.4078 1.3982 1.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 5 1 1 9 1 1 11 11 11 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7639 102.7449 110.0893 112.1549 95.5739 105.1117 108.6576 114.6434 114.6204 102.6995 110.0774 105.7606 112.2618 95.6245 105.1194 107.6999 110.8164 107.7071 110.2347 110.0802 110.2373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 10 8 2 2 1 3 9 11 1 3 9 10 4 8 13 10 4 8 15 16 7 16 15 16 7 -1 -1 -1 -1 -2 -2 -2 178.3607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.0551 178.3578 167.0356 182.0495 176.195 182.0132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 1 1 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 13 13 13 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 14 15 14 -135.3726 117.7801 111.428 4.5808 157.058 26.4055 44.6872 -85.9653 -157.2316 -44.887 -26.5743 85.7703 176.0383 -63.3152 57.339 -57.278 63.3685 -175.9772 -111.4077 -4.5104 135.4395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0165934066 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5851,.9102,.7348;-1.8012,1.8544,-.8466;-2.5344,1.2652,-1.1552;-3.7083,.1299,-1.6162;-4.3584,.1238,-.9052;-1.3638,2.15,-1.6539;-3.2257,-.696,-1.4988;-.1956,.336,.354;-.8531,.9633,-.1445;1.6704,1.7238,1.2855;2.3845,1.0822,1.527;2.0345,2.249,.5633;3.478,-.1691,1.8874;3.4049,-.3171,2.8364;3.0127,-.9162,1.4946;.1924,-.9099,-.3877;-.9761,-1.5975,-.6999;.8862,-.5918,-1.5498;.9959,-1.6757,.4547; 0.000000 3.014439 0.000000 3.664622 0.989871 0.000000 4.956818 2.683873 1.696958 0.000000 5.267474 3.088260 2.166179 0.963413 0.000000 3.322864 0.964645 1.549740 3.094946 3.692328 0.000000 4.700155 2.993134 2.107693 0.963749 1.519007 3.404400 0.000000 1.041231 2.514938 2.934486 4.032856 4.354264 2.947383 3.698635 0.000000 1.686590 1.478449 1.984759 3.318533 3.683761 1.986807 3.196322 1.036516 0.000000 1.463851 4.076102 4.883340 6.315908 6.610948 4.245954 6.130181 2.505021 2.998537 0.000000 1.973552 4.873443 5.605635 6.921669 7.231906 5.030763 6.617565 2.930772 3.645598 0.989916 0.000000 1.980490 4.105631 4.979520 6.497760 6.895046 4.058885 6.371413 2.945564 3.239198 0.964355 1.553270 0.000000 3.295800 6.280095 6.889392 8.000525 8.324258 6.431386 7.528872 4.012684 4.916286 2.685733 1.700474 3.111977 0.000000 3.724856 6.736765 7.328870 8.403835 8.629180 6.999366 7.931160 4.421822 5.353179 3.095092 2.171192 3.691935 0.963345 0.000000 3.131464 6.027514 6.523046 7.479567 7.821328 6.202303 6.922927 3.627934 4.600403 2.968998 2.095053 3.441293 0.963743 1.520909 0.000000 2.174200 3.438925 3.571480 4.219714 4.695273 3.658934 3.600500 1.501023 2.158959 3.452591 3.527073 3.778420 4.064512 4.589892 3.390796 0.000000 3.284002 3.552163 3.291022 3.359851 3.800595 3.886402 2.551790 2.336386 2.623233 4.687939 4.840876 5.045321 5.345441 5.773968 4.603364 1.391298 0.000000 2.750625 3.701450 3.912153 4.651377 5.332296 3.548367 4.113561 2.378153 2.723693 3.743730 3.809715 3.722063 4.325503 5.065394 3.727660 1.390299 2.280826 0.000000 2.633313 4.688177 4.868687 5.447852 5.809979 4.964959 4.753769 2.340293 3.277572 3.563960 3.268694 4.061281 3.237773 3.649887 2.392861 1.393527 2.286532 2.281449 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8175,1.0475,-.2765;2.0638,1.7824,.2181;2.8317,1.1873,.0284;4.0382,.0539,-.345;4.2942,.2363,-1.2557;2.053,1.8753,1.1782;3.5206,-.7568,-.4055;.0261,.4547,-.422;.8639,1.0023,-.1527;-1.9992,1.891,-.0897;-2.7715,1.2721,-.1138;-1.9738,2.2302,.8127;-3.961,.06,-.2;-4.3325,.1188,-1.0869;-3.4,-.7231,-.2297;-.0352,-.9401,.1292;1.1178,-1.6057,-.275;-.1125,-.9151,1.5171;-1.1648,-1.5598,-.4017; 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0.000000 3.064290 0.000000 3.644607 0.986671 0.000000 4.764545 2.731103 1.761937 0.000000 5.378895 3.238872 2.306539 0.965641 0.000000 3.332796 0.966110 1.557185 3.196920 3.827749 0.000000 4.274063 2.910402 2.092713 0.970930 1.537537 3.472813 0.000000 1.026671 2.557534 2.928237 3.854525 4.427462 3.041636 3.305602 0.000000 1.668170 1.531368 1.996316 3.226420 3.809859 2.072391 2.909970 1.026774 0.000000 1.531852 4.223498 4.951452 6.211472 6.855375 4.264363 5.769426 2.557902 3.064769 0.000000 1.996131 4.951372 5.574288 6.646849 7.314117 5.019782 6.093341 2.927914 3.644773 0.986637 0.000000 2.072689 4.265536 5.020185 6.350105 7.068490 4.085815 6.005006 3.041989 3.333914 0.966112 1.557126 0.000000 3.225610 6.210813 6.646222 7.368058 8.037578 6.350021 6.650022 3.853265 4.764010 2.731248 1.762125 3.196452 0.000000 3.810339 6.855326 7.314170 8.038186 8.642044 7.068851 7.289140 4.427054 5.379032 3.240693 2.307982 3.828967 0.965637 0.000000 2.909643 5.768761 6.092772 6.650138 7.288725 6.005084 5.874120 3.304641 4.273686 2.911321 2.093597 3.472691 0.970928 1.537611 0.000000 2.140414 3.455991 3.445947 3.722437 4.378503 3.861392 2.939143 1.498196 2.140232 3.456993 3.446881 3.861328 3.722595 4.379119 2.939405 0.000000 3.272505 3.547111 3.183856 2.854970 3.346734 4.134434 1.917652 2.347125 2.618729 4.726335 4.796636 5.150032 5.015299 5.580872 4.151250 1.407800 0.000000 2.712034 3.723242 3.675681 3.917570 4.762508 3.795398 3.297169 2.385015 2.712146 3.724028 3.677366 3.794761 3.919395 4.764485 3.298915 1.398168 2.301812 0.000000 2.619574 4.725583 4.795990 5.015284 5.580591 5.150125 4.151121 2.347243 3.272518 3.549022 3.185351 4.134812 2.855030 3.347341 1.917733 1.407814 2.307545 2.301861 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8344,1.124,-.3664;2.1114,1.9222,-.0926;2.7868,1.2145,.0356;3.6841,-.2979,.1458;4.3209,-.3968,-.5733;2.0425,2.3764,.7573;2.9371,-.8686,-.0972;-.0006,.5664,-.5849;.8337,1.124,-.3676;-2.1121,1.9227,-.0904;-2.7875,1.2147,.036;-2.0433,2.3747,.7607;-3.684,-.2984,.1445;-4.3212,-.3985,-.5742;-2.937,-.8693,-.0981;.0002,-.8124,.0014;1.154,-1.4734,-.4608;.0008,-.7582,1.3985;-1.1535,-1.4744,-.4598; 1.6926078 0.6635886 0.5304149 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 4.38258379e-02 1.71144596e+00 -5.83031311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.003159066 -0.003353745 -0.002526038 -0.001474434 0.001839312 -0.000759591 -0.000248221 0.000105497 0.000208478 -0.000475628 0.001129552 -0.001304166 -0.003150708 0.000324609 0.001897397 0.001013985 0.001723677 -0.001283885 0.002927443 -0.003563722 -0.000347236 -0.000621577 0.001604247 0.001843286 0.002667031 -0.003077417 0.000954084 0.001348597 0.001734238 0.001800953 0.000365723 -0.000057657 0.000173014 0.000737324 0.001962409 -0.001244121 0.001398902 0.001889084 -0.000555777 0.000734864 -0.000398874 0.003434414 -0.002468955 -0.003663038 -0.002782930 -0.002307244 0.005259978 0.005032855 -0.009134202 -0.003222045 -0.002609360 0.005168212 0.003132930 -0.008410744 0.006677955 -0.003369034 0.006479365 0.009134202 0.003036295 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.106851494734 -707.106852312273 -0.000000817540 -707.106852312931 -0.000000000658 -707.106852321869 -0.000000008937 -707.106852322087 -0.000000000219 -707.106852322093 -0.000000000006 -707.106852322 6 7.048406579710e+02 -2.781571505698e+03 8.180371098640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT9136.500S Fri Apr 21 22:34:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.605901 -0.759105 0.450256 -0.621744 0.320201 0.324711 0.325859 -0.955865 0.597796 -0.758299 0.450806 0.327673 -0.630300 0.321794 0.329928 0.981862 -0.451506 -0.412439 -0.447528 -0.00000 -24.65679 -24.65679 -24.64885 -19.16806 -19.13821 -19.13820 -19.13542 -19.13540 -6.87428 -1.21207 -1.17021 -1.16463 -1.06814 -1.03222 -1.02869 -1.01755 -1.01487 -0.59820 -0.58658 -0.55236 -0.54728 -0.54247 -0.53696 -0.53340 -0.51032 -0.50539 -0.44030 -0.43296 -0.42945 -0.41943 -0.41647 -0.41011 -0.40370 -0.39568 -0.38787 -0.37973 -0.37159 -0.33994 -0.33714 -0.33244 -0.33226 -0.00395 0.01555 0.02703 0.03832 0.06902 0.07341 0.10449 0.10453 0.12289 0.12348 0.13193 0.14835 0.15195 0.15340 0.16383 0.16509 0.17291 0.17988 0.18507 0.18981 0.19178 0.21286 0.22187 0.23470 0.23638 0.24362 0.24635 0.25031 0.25888 0.27040 0.27593 0.27735 0.28236 0.29011 0.30958 0.31351 0.32167 0.32424 0.32825 0.35014 0.35491 0.37172 0.37479 0.37737 0.39664 0.44041 0.45031 0.48298 0.49046 0.50170 0.50348 0.51025 0.51673 0.53152 0.54265 0.54940 0.57410 0.58044 0.60308 0.64113 0.64702 0.66494 0.67786 0.75032 0.91753 0.94015 0.94233 0.95821 0.97469 0.97893 0.98639 1.00018 1.01175 1.01424 1.02988 1.07248 1.07554 1.08553 1.09310 1.09582 1.13528 1.22499 1.23603 1.24711 1.25628 1.28333 1.28943 1.31489 1.31763 1.33160 1.34787 1.36186 1.36420 1.37593 1.37721 1.38951 1.39033 1.39840 1.40706 1.43569 1.44706 1.46807 1.49596 1.50702 1.53671 1.56058 1.56734 1.58588 1.59214 1.62532 1.64004 1.70316 1.73353 1.73715 1.77091 1.80759 1.87086 1.93261 1.97272 2.00084 2.00916 2.01151 2.03057 2.04310 2.08681 2.18109 2.21175 2.26384 2.27570 2.30958 2.34284 2.36595 2.38333 2.40016 2.59300 2.59385 2.62873 2.64686 2.68321 2.68457 2.72327 2.74790 2.84342 2.86123 3.07583 3.08217 3.09209 3.10336 3.15636 3.15861 3.16267 3.18304 3.20125 3.25795 3.29165 3.30559 3.32286 3.32466 3.44455 3.60017 3.65182 3.69284 3.71238 3.76974 3.77018 3.78798 3.80416 3.80622 3.82948 3.83480 3.87085 3.88087 3.88986 3.90333 3.91049 3.91181 3.95750 3.96030 4.08124 4.23627 4.24967 4.37417 4.63985 4.65408 4.96919 4.98999 4.99075 5.00022 5.07254 5.34258 5.36677 5.39051 5.39522 5.52936 5.61389 5.61610 5.64462 5.64678 5.76141 6.28514 6.30092 6.35000 6.39432 6.40822 6.43888 6.46096 6.56908 6.68486 14.53108 49.85983 49.86666 49.88121 49.91199 49.94726 66.81340 66.82849 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594447 -0.738153 0.429125 -0.668920 0.326526 0.326269 0.335472 -0.906659 0.594408 -0.738028 0.428967 0.326214 -0.668977 0.326599 0.335417 0.940353 -0.426573 -0.389968 -0.426517 -0.00000 -5.92951088e-04 1.80273632e+00 -2.98378896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0015 4.5821 -0.7584 4.6444 -37.4508 -55.0844 -57.7017 0.0228 -0.0082 10.9209 12.6281 -5.0054 -7.6227 0.0228 -0.0082 10.9209 -0.0551 12.5252 -2.4795 0.0455 -7.4249 -51.7119 -0.0483 6.4622 24.7375 -0.0163 -1204.4179 -539.4954 -150.4432 0.2977 -0.0598 0.2069 58.8663 -0.0327 17.2366 -358.7740 -277.9340 -107.9790 74.8107 0.0149 -0.0466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1068523 5.891E-9 9.654E-6 6.136558,-2.478447,-3.658111,3.2549339,6.5007558,-7.1789378 C01 [X(B1F3H10O5)] -0.1461867 1.7735397 0.414819 -0.000010666 0.000014622 0.000011437 -0.000010066 -0.000007819 -0.000006644 0.000003760 0.000013418 0.000016328 -0.000004689 0.000000970 0.000002137 -0.000013172 -0.000007056 -0.000006235 0.000005027 0.000008129 0.000000764 0.000010977 -0.000006412 -0.000005597 -0.000008410 -0.000030000 -0.000015607 0.000012533 0.000010910 0.000018251 -0.000011203 -0.000020421 -0.000003546 0.000000720 0.000006768 0.000003007 -0.000000328 0.000006729 0.000000882 0.000010219 -0.000003434 -0.000003087 0.000002484 -0.000004079 0.000006615 -0.000002498 0.000002131 -0.000007749 0.000006610 0.000002583 0.000013060 -0.000008661 -0.000003081 -0.000005773 0.000011920 0.000006137 -0.000014421 0.000005442 0.000009906 -0.000003821 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5586,1.0518,.7885;-1.9304,1.9696,-.7452;-2.4665,1.2975,-1.2293;-3.2037,-.1702,-1.8672;-4.1004,-.3018,-1.5339;-1.4784,2.4848,-1.4261;-2.6511,-.7832,-1.3557;-.2791,.5081,.5502;-.921,1.1092,.0202;1.8152,1.8248,1.2009;2.4759,1.1056,1.3415;2.1457,2.3426,.4553;3.3282,-.4248,1.5325;3.5612,-.6014,2.4528;2.5565,-.9864,1.3544;-.0019,-.8209,-.0835;-1.2355,-1.4751,-.2628;.6435,-.66,-1.3133;.8109,-1.5556,.8006; Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 5H2O-BF3/ CONF19 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5586,1.0518,.7885;-1.9304,1.9696,-.7452;-2.4665,1.2975,-1.2293;-3.2037,-.1702,-1.8672;-4.1004,-.3018,-1.5339;-1.4784,2.4848,-1.4261;-2.6511,-.7832,-1.3557;-.2791,.5081,.5502;-.921,1.1092,.0202;1.8152,1.8248,1.2009;2.4759,1.1056,1.3415;2.1457,2.3426,.4553;3.3282,-.4248,1.5325;3.5612,-.6014,2.4528;2.5565,-.9864,1.3544;-.0019,-.8209,-.0835;-1.2355,-1.4751,-.2628;.6435,-.66,-1.3133;.8109,-1.5556,.8006; Optimization 5H2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 8 8 10 10 11 13 13 16 16 16 8 10 3 6 9 4 5 7 9 16 11 12 13 14 15 17 18 19 1.0267 1.5319 0.9867 0.9661 1.5314 1.7619 0.9656 0.9709 1.0268 1.4982 0.9866 0.9661 1.7621 0.9656 0.9709 1.4078 1.3982 1.4078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 3 3 5 1 1 9 1 1 11 11 11 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7639 102.7449 110.0893 112.1549 95.5739 105.1117 108.6576 114.6434 114.6204 102.6995 110.0774 105.7606 112.2618 95.6245 105.1194 107.6999 110.8164 107.7071 110.2347 110.0802 110.2373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 10 8 2 2 10 1 3 9 11 1 3 9 11 10 4 8 13 10 4 8 13 15 16 7 16 15 16 7 16 -1 -1 -1 -1 -2 -2 -2 -2 178.3607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.0551 178.3578 167.0356 182.0495 176.195 182.0132 183.7486 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 1 1 12 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 13 13 13 13 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 14 15 14 15 -135.3726 117.7801 111.428 4.5808 157.058 26.4055 44.6872 -85.9653 -157.2316 -44.887 -26.5743 85.7703 176.0383 -63.3152 57.339 -57.278 63.3685 -175.9772 -111.4077 -4.5104 135.4395 -117.6633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00113 0.00139 0.00435 0.00485 0.00743 0.00780 0.00913 0.01117 0.01161 0.01167 0.01270 0.01599 0.02205 0.02299 0.02445 0.02745 0.03103 0.03114 0.03679 0.03921 0.04109 0.04381 0.04827 0.06358 0.06962 0.07538 0.07791 0.08257 0.08554 0.09669 0.09866 0.14294 0.17828 0.19256 0.27064 0.28170 0.32487 0.33476 0.35297 0.39296 0.45127 0.45146 0.49648 0.49725 0.52349 0.52353 0.52564 0.52566 0.68124 0.68326 Angle between quadratic step and forces= 72.44 degrees. 1 2 3 0.00128147 0.00000156 0.00000000 0.00000079 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94013 2.89478 1.86454 1.82568 2.89387 3.32958 1.82480 1.83479 1.94032 2.83118 1.86447 1.82569 3.32993 1.82479 1.83479 2.66036 2.64216 2.66038 1.84593 1.79324 1.92142 1.95747 1.66808 1.83454 1.89643 2.00090 2.00050 1.79244 1.92121 1.84587 1.95934 1.66896 1.83468 1.87972 1.93411 1.87984 1.92396 1.92126 1.92400 3.11298 2.91566 3.11293 2.91532 3.17736 3.07518 3.17673 3.20702 -2.36270 2.05565 1.94479 0.07995 2.74118 0.46086 0.77994 -1.50038 -2.74421 -0.78343 -0.46381 1.49697 3.07245 -1.10506 1.00075 -0.99969 1.10599 -3.07138 -1.94443 -0.07872 2.36386 -2.05361 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00045 -0.00009 0.00002 0.00050 0.00084 0.00001 0.00000 -0.00012 -0.00003 -0.00003 0.00001 0.00052 0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00014 -0.00013 0.00167 0.00024 0.00011 -0.00018 -0.00023 0.00018 0.00067 0.00006 0.00003 -0.00021 -0.00063 -0.00002 0.00003 0.00001 -0.00011 0.00002 0.00005 -0.00001 -0.00016 -0.00035 -0.00020 -0.00001 -0.00068 0.00081 -0.00003 0.00019 -0.00184 -0.00234 -0.00141 -0.00191 0.00257 0.00289 0.00277 0.00309 0.00046 0.00073 0.00005 0.00032 -0.00045 -0.00040 -0.00047 -0.00076 -0.00071 -0.00078 0.00107 0.00071 0.00069 0.00033 0.00008 -0.00045 -0.00009 0.00002 0.00050 0.00084 0.00001 0.00000 -0.00012 -0.00003 -0.00003 0.00001 0.00052 0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00014 -0.00013 0.00167 0.00024 0.00011 -0.00018 -0.00023 0.00018 0.00067 0.00006 0.00003 -0.00021 -0.00063 -0.00002 0.00003 0.00001 -0.00011 0.00002 0.00005 -0.00001 -0.00016 -0.00035 -0.00020 -0.00001 -0.00068 0.00081 -0.00003 0.00019 -0.00184 -0.00234 -0.00141 -0.00191 0.00257 0.00289 0.00277 0.00309 0.00046 0.00073 0.00005 0.00032 -0.00045 -0.00040 -0.00047 -0.00076 -0.00071 -0.00078 0.00107 0.00071 0.00069 0.00033 1.94021 2.89433 1.86445 1.82570 2.89437 3.33042 1.82481 1.83479 1.94020 2.83115 1.86444 1.82570 3.33045 1.82481 1.83479 2.66038 2.64221 2.66037 1.84590 1.79310 1.92129 1.95914 1.66832 1.83466 1.89625 2.00067 2.00068 1.79311 1.92128 1.84590 1.95913 1.66833 1.83466 1.87975 1.93412 1.87974 1.92398 1.92131 1.92400 3.11282 2.91531 3.11273 2.91531 3.17668 3.07599 3.17670 3.20721 -2.36454 2.05331 1.94337 0.07803 2.74375 0.46376 0.78270 -1.49729 -2.74375 -0.78269 -0.46376 1.49730 3.07200 -1.10546 1.00029 -1.00045 1.10528 -3.07216 -1.94336 -0.07802 2.36455 -2.05329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.004242 0.001281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.637098e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.5945136339 19 19 19 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) -0.0174252229 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.644607 0.986671 0.000000 4.764545 2.731103 1.761937 0.000000 5.378895 3.238872 2.306539 0.965641 0.000000 3.332796 0.966110 1.557185 3.196920 3.827749 0.000000 4.274063 2.910402 2.092713 0.970930 1.537537 3.472813 0.000000 1.026671 2.557534 2.928237 3.854525 4.427462 3.041636 3.305602 0.000000 1.668170 1.531368 1.996316 3.226420 3.809859 2.072391 2.909970 1.026774 0.000000 1.531852 4.223498 4.951452 6.211472 6.855375 4.264363 5.769426 2.557902 3.064769 0.000000 1.996131 4.951372 5.574288 6.646849 7.314117 5.019782 6.093341 2.927914 3.644773 0.986637 0.000000 2.072689 4.265536 5.020185 6.350105 7.068490 4.085815 6.005006 3.041989 3.333914 0.966112 1.557126 0.000000 3.225610 6.210813 6.646222 7.368058 8.037578 6.350021 6.650022 3.853265 4.764010 2.731248 1.762125 3.196452 0.000000 3.810339 6.855326 7.314170 8.038186 8.642044 7.068851 7.289140 4.427054 5.379032 3.240693 2.307982 3.828967 0.965637 0.000000 2.909643 5.768761 6.092772 6.650138 7.288725 6.005084 5.874120 3.304641 4.273686 2.911321 2.093597 3.472691 0.970928 1.537611 0.000000 2.140414 3.455991 3.445947 3.722437 4.378503 3.861392 2.939143 1.498196 2.140232 3.456993 3.446881 3.861328 3.722595 4.379119 2.939405 0.000000 3.272505 3.547111 3.183856 2.854970 3.346734 4.134434 1.917652 2.347125 2.618729 4.726335 4.796636 5.150032 5.015299 5.580872 4.151250 1.407800 0.000000 2.712034 3.723242 3.675681 3.917570 4.762508 3.795398 3.297169 2.385015 2.712146 3.724028 3.677366 3.794761 3.919395 4.764485 3.298915 1.398168 2.301812 0.000000 2.619574 4.725583 4.795990 5.015284 5.580591 5.150125 4.151121 2.347243 3.272518 3.549022 3.185351 4.134812 2.855030 3.347341 1.917733 1.407814 2.307545 2.301861 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8344,1.124,-.3664;2.1114,1.9222,-.0926;2.7868,1.2145,.0356;3.6841,-.2979,.1458;4.3209,-.3968,-.5733;2.0425,2.3764,.7573;2.9371,-.8686,-.0972;-.0006,.5664,-.5849;.8337,1.124,-.3676;-2.1121,1.9227,-.0904;-2.7875,1.2147,.036;-2.0433,2.3747,.7607;-3.684,-.2984,.1445;-4.3212,-.3985,-.5742;-2.937,-.8693,-.0981;.0002,-.8124,.0014;1.154,-1.4734,-.4608;.0008,-.7582,1.3985;-1.1535,-1.4744,-.4598; 1.6926078 0.6635886 0.5304149 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106852322084 -707.106852322 1 7.048406605540e+02 -2.781571523690e+03 8.180371252735e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 1.22D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.05D+00 2.18D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.19D-02 2.15D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 6.91D-05 1.34D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.49D-07 5.40D-05. 33 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.94D-10 2.00D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 2.08D-13 5.15D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.30D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 324 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.486 0.001 70.323 0.001 1.626 63.082 71.680 0.002 65.829 0.002 2.723 61.385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2474.600S Fri Apr 21 22:39:55 2023 -24.65679 -24.65679 -24.64885 -19.16806 -19.13821 -19.13820 -19.13542 -19.13540 -6.87428 -1.21207 -1.17021 -1.16463 -1.06814 -1.03222 -1.02869 -1.01755 -1.01487 -0.59820 -0.58658 -0.55236 -0.54728 -0.54247 -0.53696 -0.53340 -0.51032 -0.50539 -0.44030 -0.43296 -0.42945 -0.41943 -0.41647 -0.41011 -0.40370 -0.39568 -0.38787 -0.37973 -0.37159 -0.33994 -0.33714 -0.33244 -0.33226 -0.00395 0.01555 0.02703 0.03832 0.06902 0.07341 0.10449 0.10453 0.12289 0.12348 0.13193 0.14835 0.15195 0.15340 0.16383 0.16509 0.17291 0.17988 0.18507 0.18981 0.19178 0.21286 0.22187 0.23470 0.23638 0.24362 0.24635 0.25031 0.25888 0.27040 0.27593 0.27735 0.28236 0.29011 0.30958 0.31351 0.32167 0.32424 0.32825 0.35014 0.35491 0.37172 0.37479 0.37737 0.39664 0.44041 0.45031 0.48298 0.49046 0.50170 0.50348 0.51025 0.51673 0.53152 0.54265 0.54940 0.57410 0.58044 0.60308 0.64113 0.64702 0.66494 0.67786 0.75032 0.91753 0.94015 0.94233 0.95821 0.97469 0.97893 0.98639 1.00018 1.01175 1.01424 1.02988 1.07248 1.07554 1.08553 1.09310 1.09582 1.13528 1.22499 1.23603 1.24711 1.25628 1.28333 1.28943 1.31489 1.31763 1.33160 1.34787 1.36186 1.36420 1.37593 1.37721 1.38951 1.39033 1.39840 1.40706 1.43569 1.44706 1.46807 1.49596 1.50702 1.53671 1.56058 1.56734 1.58588 1.59214 1.62532 1.64004 1.70316 1.73353 1.73715 1.77091 1.80759 1.87086 1.93261 1.97272 2.00084 2.00916 2.01151 2.03057 2.04310 2.08681 2.18109 2.21175 2.26384 2.27570 2.30958 2.34284 2.36595 2.38333 2.40016 2.59300 2.59385 2.62873 2.64686 2.68321 2.68457 2.72327 2.74790 2.84342 2.86123 3.07583 3.08217 3.09209 3.10336 3.15636 3.15861 3.16267 3.18304 3.20125 3.25795 3.29165 3.30559 3.32286 3.32466 3.44455 3.60017 3.65182 3.69284 3.71238 3.76974 3.77018 3.78798 3.80416 3.80622 3.82948 3.83480 3.87085 3.88087 3.88986 3.90333 3.91049 3.91181 3.95750 3.96030 4.08124 4.23627 4.24967 4.37417 4.63985 4.65408 4.96919 4.98999 4.99075 5.00022 5.07254 5.34258 5.36677 5.39051 5.39522 5.52935 5.61389 5.61610 5.64462 5.64678 5.76141 6.28514 6.30092 6.35000 6.39432 6.40822 6.43888 6.46096 6.56908 6.68486 14.53108 49.85983 49.86666 49.88121 49.91199 49.94726 66.81339 66.82849 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594447 -0.738153 0.429125 -0.668920 0.326526 0.326269 0.335472 -0.906660 0.594408 -0.738028 0.428967 0.326214 -0.668977 0.326599 0.335417 0.940353 -0.426573 -0.389967 -0.426517 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.017241 -0.006923 0.282196 0.017153 -0.006962 0.940353 -0.426573 -0.389967 -0.426517 -0.00000 -5.92986179e-04 1.80273662e+00 -2.98378785e-01 7.64859025e+01 7.72926853e-04 7.03226845e+01 1.02259618e-03 1.62576134e+00 6.30816467e+01 -17.6281 -13.0327 -9.7975 0.0007 0.0012 0.0012 30.9030 32.1198 37.3509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7833 31.3072 34.3291 70.0449 84.1463 104.8859 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0.0231691 0.4534347 -1.4252308 0.0678908 -0.3342121 0.0685025 -1.5180937 -0.1255913 -0.3339465 -0.1243658 -0.9680852 0.9753228 -0.5073425 0.4018171 -0.5233428 0.758196 -0.3787404 0.4306859 -0.3900091 0.7165905 -1.144866 -0.0447836 -0.2773741 -0.096851 -1.1374995 -0.0493276 -0.2394523 -0.0411747 -0.741962 0.5590827 -0.2957315 0.1105304 -0.3131222 0.8683337 -0.1005124 0.1296375 -0.1121212 0.417914 0.3466321 -0.009386 0.0580121 0.0257061 0.4249639 0.008743 0.0304213 0.0362169 0.3624806 -0.9433493 0.1706156 -0.0953162 0.1847556 -0.9703296 -0.0678599 -0.081441 -0.0544036 -0.6942224 0.4172407 -0.0374953 0.0278052 -0.0176309 0.383791 0.068214 -0.0038795 0.0356236 0.3316066 0.621818 0.0139735 0.1050056 0.0268042 0.3976615 0.0721011 0.1071953 0.0777386 0.4090768 2.3273795 -0.0453363 0.0217793 -0.006253 2.381362 0.0146905 0.0246683 0.0901521 2.2998206 -1.2494163 -0.2564228 -0.1675749 -0.2747433 -0.7691746 -0.034603 -0.1720341 -0.0437427 -0.6371257 -0.7443587 0.0004084 0.2791927 -0.023173 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5586,1.0518,.7885;-1.9304,1.9696,-.7452;-2.4665,1.2975,-1.2293;-3.2037,-.1702,-1.8672;-4.1004,-.3018,-1.5339;-1.4784,2.4848,-1.4261;-2.6511,-.7832,-1.3557;-.2791,.5081,.5502;-.921,1.1092,.0202;1.8152,1.8248,1.2009;2.4759,1.1056,1.3415;2.1457,2.3426,.4553;3.3282,-.4248,1.5325;3.5612,-.6014,2.4528;2.5565,-.9864,1.3544;-.0019,-.8209,-.0835;-1.2355,-1.4751,-.2628;.6435,-.66,-1.3133;.8109,-1.5556,.8006; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5586,1.0518,.7885;-1.9304,1.9696,-.7452;-2.4665,1.2975,-1.2293;-3.2037,-.1702,-1.8672;-4.1004,-.3018,-1.5339;-1.4784,2.4848,-1.4261;-2.6511,-.7832,-1.3557;-.2791,.5081,.5502;-.921,1.1092,.0202;1.8152,1.8248,1.2009;2.4759,1.1056,1.3415;2.1457,2.3426,.4553;3.3282,-.4248,1.5325;3.5612,-.6014,2.4528;2.5565,-.9864,1.3544;-.0019,-.8209,-.0835;-1.2355,-1.4751,-.2628;.6435,-.66,-1.3133;.8109,-1.5556,.8006; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.5945136339 19 19 19 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) -0.0174252229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.644607 0.986671 0.000000 4.764545 2.731103 1.761937 0.000000 5.378895 3.238872 2.306539 0.965641 0.000000 3.332796 0.966110 1.557185 3.196920 3.827749 0.000000 4.274063 2.910402 2.092713 0.970930 1.537537 3.472813 0.000000 1.026671 2.557534 2.928237 3.854525 4.427462 3.041636 3.305602 0.000000 1.668170 1.531368 1.996316 3.226420 3.809859 2.072391 2.909970 1.026774 0.000000 1.531852 4.223498 4.951452 6.211472 6.855375 4.264363 5.769426 2.557902 3.064769 0.000000 1.996131 4.951372 5.574288 6.646849 7.314117 5.019782 6.093341 2.927914 3.644773 0.986637 0.000000 2.072689 4.265536 5.020185 6.350105 7.068490 4.085815 6.005006 3.041989 3.333914 0.966112 1.557126 0.000000 3.225610 6.210813 6.646222 7.368058 8.037578 6.350021 6.650022 3.853265 4.764010 2.731248 1.762125 3.196452 0.000000 3.810339 6.855326 7.314170 8.038186 8.642044 7.068851 7.289140 4.427054 5.379032 3.240693 2.307982 3.828967 0.965637 0.000000 2.909643 5.768761 6.092772 6.650138 7.288725 6.005084 5.874120 3.304641 4.273686 2.911321 2.093597 3.472691 0.970928 1.537611 0.000000 2.140414 3.455991 3.445947 3.722437 4.378503 3.861392 2.939143 1.498196 2.140232 3.456993 3.446881 3.861328 3.722595 4.379119 2.939405 0.000000 3.272505 3.547111 3.183856 2.854970 3.346734 4.134434 1.917652 2.347125 2.618729 4.726335 4.796636 5.150032 5.015299 5.580872 4.151250 1.407800 0.000000 2.712034 3.723242 3.675681 3.917570 4.762508 3.795398 3.297169 2.385015 2.712146 3.724028 3.677366 3.794761 3.919395 4.764485 3.298915 1.398168 2.301812 0.000000 2.619574 4.725583 4.795990 5.015284 5.580591 5.150125 4.151121 2.347243 3.272518 3.549022 3.185351 4.134812 2.855030 3.347341 1.917733 1.407814 2.307545 2.301861 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8344,1.124,-.3664;2.1114,1.9222,-.0926;2.7868,1.2145,.0356;3.6841,-.2979,.1458;4.3209,-.3968,-.5733;2.0425,2.3764,.7573;2.9371,-.8686,-.0972;-.0006,.5664,-.5849;.8337,1.124,-.3676;-2.1121,1.9227,-.0904;-2.7875,1.2147,.036;-2.0433,2.3747,.7607;-3.684,-.2984,.1445;-4.3212,-.3985,-.5742;-2.937,-.8693,-.0981;.0002,-.8124,.0014;1.154,-1.4734,-.4608;.0008,-.7582,1.3985;-1.1535,-1.4744,-.4598; 1.6926078 0.6635886 0.5304149 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106852322094 -707.106852322 1 7.048406582472e+02 -2.781571525239e+03 8.180371291292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT55.600S Fri Apr 21 22:40:02 2023 -24.65679 -24.65679 -24.64885 -19.16806 -19.13821 -19.13820 -19.13542 -19.13540 -6.87428 -1.21207 -1.17021 -1.16463 -1.06814 -1.03222 -1.02869 -1.01755 -1.01487 -0.59820 -0.58658 -0.55236 -0.54728 -0.54247 -0.53696 -0.53340 -0.51032 -0.50539 -0.44030 -0.43296 -0.42945 -0.41943 -0.41647 -0.41011 -0.40370 -0.39568 -0.38787 -0.37973 -0.37159 -0.33994 -0.33714 -0.33244 -0.33226 -0.00395 0.01555 0.02703 0.03832 0.06902 0.07341 0.10449 0.10453 0.12289 0.12348 0.13193 0.14835 0.15195 0.15340 0.16383 0.16509 0.17291 0.17988 0.18507 0.18981 0.19178 0.21286 0.22187 0.23470 0.23638 0.24362 0.24635 0.25031 0.25888 0.27040 0.27593 0.27735 0.28236 0.29011 0.30958 0.31351 0.32167 0.32424 0.32825 0.35014 0.35491 0.37172 0.37479 0.37737 0.39664 0.44041 0.45031 0.48298 0.49046 0.50170 0.50348 0.51025 0.51673 0.53152 0.54265 0.54940 0.57410 0.58044 0.60308 0.64113 0.64702 0.66494 0.67786 0.75032 0.91753 0.94015 0.94233 0.95821 0.97469 0.97893 0.98639 1.00018 1.01175 1.01424 1.02988 1.07248 1.07554 1.08553 1.09310 1.09582 1.13528 1.22499 1.23603 1.24711 1.25628 1.28333 1.28943 1.31489 1.31763 1.33160 1.34787 1.36186 1.36420 1.37593 1.37721 1.38951 1.39033 1.39840 1.40706 1.43569 1.44706 1.46807 1.49596 1.50702 1.53671 1.56058 1.56734 1.58588 1.59214 1.62532 1.64004 1.70316 1.73353 1.73715 1.77091 1.80759 1.87086 1.93261 1.97272 2.00084 2.00916 2.01151 2.03057 2.04310 2.08681 2.18109 2.21175 2.26384 2.27570 2.30958 2.34284 2.36595 2.38333 2.40016 2.59300 2.59385 2.62873 2.64686 2.68321 2.68457 2.72327 2.74790 2.84342 2.86123 3.07583 3.08217 3.09209 3.10336 3.15636 3.15861 3.16267 3.18304 3.20125 3.25795 3.29165 3.30559 3.32286 3.32466 3.44455 3.60017 3.65182 3.69284 3.71238 3.76974 3.77018 3.78798 3.80416 3.80622 3.82948 3.83480 3.87085 3.88087 3.88986 3.90333 3.91049 3.91181 3.95750 3.96030 4.08124 4.23627 4.24967 4.37417 4.63985 4.65408 4.96919 4.98999 4.99075 5.00022 5.07254 5.34258 5.36677 5.39051 5.39522 5.52936 5.61389 5.61610 5.64462 5.64678 5.76141 6.28514 6.30092 6.35000 6.39432 6.40822 6.43888 6.46096 6.56908 6.68486 14.53108 49.85983 49.86666 49.88121 49.91199 49.94726 66.81340 66.82849 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594447 -0.738153 0.429125 -0.668920 0.326526 0.326269 0.335472 -0.906659 0.594408 -0.738028 0.428967 0.326214 -0.668977 0.326599 0.335417 0.940353 -0.426573 -0.389967 -0.426517 -0.00000 -0.0015 4.5821 -0.7584 4.6444 -37.4508 -55.0844 -57.7017 0.0228 -0.0082 10.9209 12.6281 -5.0054 -7.6227 0.0228 -0.0082 10.9209 -0.0551 12.5252 -2.4795 0.0455 -7.4249 -51.7119 -0.0483 6.4622 24.7375 -0.0163 -1204.4179 -539.4954 -150.4432 0.2977 -0.0598 0.2069 58.8663 -0.0327 17.2366 -358.7740 -277.9340 -107.9790 74.8107 0.0149 -0.0466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1068523 RMSD=1.590e-09 Dipole=-0.1461868,1.7735397,0.4148191 Quadrupole=6.1365581,-2.4784471,-3.658111,3.2549341,6.5007555,-7.1789379 PG=C01 [X(B1F3H10O5)] 0 0.5586183399 1.0517943238 0.7885215245 0 -1.930389276 1.9696230513 -0.7452013309 0 -2.4664720294 1.2974782179 -1.2293057729 0 -3.2036844829 -0.1701954298 -1.8671724013 0 -4.1004086301 -0.301761107 -1.5339475749 0 -1.4783856748 2.4848193774 -1.426107629 0 -2.6511168684 -0.7832353023 -1.3557458768 0 -0.2790526566 0.508130443 0.5502155783 0 -0.920958272 1.1091989993 0.0201798445 0 1.8152096874 1.8247535805 1.2009318376 0 2.4758649508 1.1055725286 1.3415245595 0 2.1457035787 2.3425896318 0.4552828373 0 3.3282119761 -0.4248249904 1.5325004107 0 3.5612424477 -0.601407958 2.4528101138 0 2.5564668011 -0.9864322544 1.3544337015 0 -0.0018880776 -0.8208689526 -0.0834508068 0 -1.2354522594 -1.4751314198 -0.2627848579 0 0.6434757382 -0.6600208331 -1.3132915118 0 0.8108899332 -1.5555763696 0.800595381 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5586,1.0518,.7885;-1.9304,1.9696,-.7452;-2.4665,1.2975,-1.2293;-3.2037,-.1702,-1.8672;-4.1004,-.3018,-1.5339;-1.4784,2.4848,-1.4261;-2.6511,-.7832,-1.3557;-.2791,.5081,.5502;-.921,1.1092,.0202;1.8152,1.8248,1.2009;2.4759,1.1056,1.3415;2.1457,2.3426,.4553;3.3282,-.4248,1.5325;3.5612,-.6014,2.4528;2.5565,-.9864,1.3544;-.0019,-.8209,-.0835;-1.2355,-1.4751,-.2628;.6435,-.66,-1.3133;.8109,-1.5556,.8006; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 5H2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.5945136339 19 19 19 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) -0.0174252229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.644607 0.986671 0.000000 4.764545 2.731103 1.761937 0.000000 5.378895 3.238872 2.306539 0.965641 0.000000 3.332796 0.966110 1.557185 3.196920 3.827749 0.000000 4.274063 2.910402 2.092713 0.970930 1.537537 3.472813 0.000000 1.026671 2.557534 2.928237 3.854525 4.427462 3.041636 3.305602 0.000000 1.668170 1.531368 1.996316 3.226420 3.809859 2.072391 2.909970 1.026774 0.000000 1.531852 4.223498 4.951452 6.211472 6.855375 4.264363 5.769426 2.557902 3.064769 0.000000 1.996131 4.951372 5.574288 6.646849 7.314117 5.019782 6.093341 2.927914 3.644773 0.986637 0.000000 2.072689 4.265536 5.020185 6.350105 7.068490 4.085815 6.005006 3.041989 3.333914 0.966112 1.557126 0.000000 3.225610 6.210813 6.646222 7.368058 8.037578 6.350021 6.650022 3.853265 4.764010 2.731248 1.762125 3.196452 0.000000 3.810339 6.855326 7.314170 8.038186 8.642044 7.068851 7.289140 4.427054 5.379032 3.240693 2.307982 3.828967 0.965637 0.000000 2.909643 5.768761 6.092772 6.650138 7.288725 6.005084 5.874120 3.304641 4.273686 2.911321 2.093597 3.472691 0.970928 1.537611 0.000000 2.140414 3.455991 3.445947 3.722437 4.378503 3.861392 2.939143 1.498196 2.140232 3.456993 3.446881 3.861328 3.722595 4.379119 2.939405 0.000000 3.272505 3.547111 3.183856 2.854970 3.346734 4.134434 1.917652 2.347125 2.618729 4.726335 4.796636 5.150032 5.015299 5.580872 4.151250 1.407800 0.000000 2.712034 3.723242 3.675681 3.917570 4.762508 3.795398 3.297169 2.385015 2.712146 3.724028 3.677366 3.794761 3.919395 4.764485 3.298915 1.398168 2.301812 0.000000 2.619574 4.725583 4.795990 5.015284 5.580591 5.150125 4.151121 2.347243 3.272518 3.549022 3.185351 4.134812 2.855030 3.347341 1.917733 1.407814 2.307545 2.301861 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8344,1.124,-.3664;2.1114,1.9222,-.0926;2.7868,1.2145,.0356;3.6841,-.2979,.1458;4.3209,-.3968,-.5733;2.0425,2.3764,.7573;2.9371,-.8686,-.0972;-.0006,.5664,-.5849;.8337,1.124,-.3676;-2.1121,1.9227,-.0904;-2.7875,1.2147,.036;-2.0433,2.3747,.7607;-3.684,-.2984,.1445;-4.3212,-.3985,-.5742;-2.937,-.8693,-.0981;.0002,-.8124,.0014;1.154,-1.4734,-.4608;.0008,-.7582,1.3985;-1.1535,-1.4744,-.4598; 1.6926078 0.6635886 0.5304149 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106852322094 -707.106852322 1 7.048406582472e+02 -2.781571525239e+03 8.180371291292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 8.0450 154.11 0.0222 0.000 40 43 -0.32007 41 42 0.61885 -706.811203642 2 Singlet-A 8.0529 153.96 0.1299 0.000 40 42 0.61995 41 43 -0.31733 3 Singlet-A 8.1649 151.85 0.0960 0.000 38 43 -0.16424 39 42 0.65935 39 44 0.11925 4 Singlet-A 8.2432 150.41 0.0221 0.000 38 42 0.66328 38 44 0.10236 39 43 -0.18968 5 Singlet-A 8.7633 141.48 0.0253 0.000 40 42 0.33079 40 44 0.10081 40 46 0.11691 41 43 0.59676 6 Singlet-A 8.7668 141.42 0.0013 0.000 39 42 0.10029 40 43 0.59490 41 42 0.32311 41 46 0.11568 7 Singlet-A 8.9006 139.30 0.0043 0.000 37 42 -0.23232 38 42 0.19635 39 43 0.62001 8 Singlet-A 8.9821 138.03 0.0002 0.000 38 43 0.66273 39 42 0.18355 9 Singlet-A 9.1183 135.97 0.0001 0.000 38 43 -0.14098 39 44 -0.22284 41 44 0.62992 10 Singlet-A 9.1221 135.92 0.0356 0.000 37 42 0.45072 38 44 0.21109 39 43 0.23812 40 44 -0.42503 11 Singlet-A 9.1498 135.51 0.0029 0.000 37 42 0.42708 40 44 0.52581 41 43 -0.10188 12 Singlet-A 9.1971 134.81 0.0107 0.000 39 42 -0.10173 39 44 0.63865 41 44 0.23620 13 Singlet-A 9.2713 133.73 0.0042 0.000 37 42 -0.22992 38 42 -0.11158 38 44 0.63920 14 Singlet-A 9.3477 132.64 0.0000 0.000 36 42 0.69075 15 Singlet-A 9.4450 131.27 0.0005 0.000 41 45 0.69085 16 Singlet-A 9.4513 131.18 0.0007 0.000 40 45 0.69513 17 Singlet-A 9.5512 129.81 0.0053 0.000 39 45 0.69581 18 Singlet-A 9.5771 129.46 0.0074 0.000 34 43 0.14056 35 42 0.66356 19 Singlet-A 9.6028 129.11 0.0028 0.000 38 45 0.69710 20 Singlet-A 9.7388 127.31 0.0220 0.000 32 43 -0.10007 34 42 0.59931 35 43 0.24341 36 43 -0.18544 PT2029.700S Fri Apr 21 22:44:16 2023 -24.65679 -24.65679 -24.64885 -19.16806 -19.13821 -19.13820 -19.13542 -19.13540 -6.87428 -1.21207 -1.17021 -1.16463 -1.06814 -1.03222 -1.02869 -1.01755 -1.01487 -0.59820 -0.58658 -0.55236 -0.54728 -0.54247 -0.53696 -0.53340 -0.51032 -0.50539 -0.44030 -0.43296 -0.42945 -0.41943 -0.41647 -0.41011 -0.40370 -0.39568 -0.38787 -0.37973 -0.37159 -0.33994 -0.33714 -0.33244 -0.33226 -0.00395 0.01555 0.02703 0.03832 0.06902 0.07341 0.10449 0.10453 0.12289 0.12348 0.13193 0.14835 0.15195 0.15340 0.16383 0.16509 0.17291 0.17988 0.18507 0.18981 0.19178 0.21286 0.22187 0.23470 0.23638 0.24362 0.24635 0.25031 0.25888 0.27040 0.27593 0.27735 0.28236 0.29011 0.30958 0.31351 0.32167 0.32424 0.32825 0.35014 0.35491 0.37172 0.37479 0.37737 0.39664 0.44041 0.45031 0.48298 0.49046 0.50170 0.50348 0.51025 0.51673 0.53152 0.54265 0.54940 0.57410 0.58044 0.60308 0.64113 0.64702 0.66494 0.67786 0.75032 0.91753 0.94015 0.94233 0.95821 0.97469 0.97893 0.98639 1.00018 1.01175 1.01424 1.02988 1.07248 1.07554 1.08553 1.09310 1.09582 1.13528 1.22499 1.23603 1.24711 1.25628 1.28333 1.28943 1.31489 1.31763 1.33160 1.34787 1.36186 1.36420 1.37593 1.37721 1.38951 1.39033 1.39840 1.40706 1.43569 1.44706 1.46807 1.49596 1.50702 1.53671 1.56058 1.56734 1.58588 1.59214 1.62532 1.64004 1.70316 1.73353 1.73715 1.77091 1.80759 1.87086 1.93261 1.97272 2.00084 2.00916 2.01151 2.03057 2.04310 2.08681 2.18109 2.21175 2.26384 2.27570 2.30958 2.34284 2.36595 2.38333 2.40016 2.59300 2.59385 2.62873 2.64686 2.68321 2.68457 2.72327 2.74790 2.84342 2.86123 3.07583 3.08217 3.09209 3.10336 3.15636 3.15861 3.16267 3.18304 3.20125 3.25795 3.29165 3.30559 3.32286 3.32466 3.44455 3.60017 3.65182 3.69284 3.71238 3.76974 3.77018 3.78798 3.80416 3.80622 3.82948 3.83480 3.87085 3.88087 3.88986 3.90333 3.91049 3.91181 3.95750 3.96030 4.08124 4.23627 4.24967 4.37417 4.63985 4.65408 4.96919 4.98999 4.99075 5.00022 5.07254 5.34258 5.36677 5.39051 5.39522 5.52936 5.61389 5.61610 5.64462 5.64678 5.76141 6.28514 6.30092 6.35000 6.39432 6.40822 6.43888 6.46096 6.56908 6.68486 14.53108 49.85983 49.86666 49.88121 49.91199 49.94726 66.81340 66.82849 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594447 -0.738153 0.429125 -0.668920 0.326526 0.326269 0.335472 -0.906659 0.594408 -0.738028 0.428967 0.326214 -0.668977 0.326599 0.335417 0.940353 -0.426573 -0.389967 -0.426517 -0.00000 -0.0015 4.5821 -0.7584 4.6444 -37.4508 -55.0844 -57.7017 0.0228 -0.0082 10.9209 12.6281 -5.0054 -7.6227 0.0228 -0.0082 10.9209 -0.0551 12.5252 -2.4795 0.0455 -7.4249 -51.7119 -0.0483 6.4622 24.7375 -0.0163 -1204.4179 -539.4954 -150.4432 0.2977 -0.0598 0.2069 58.8663 -0.0327 17.2366 -358.7740 -277.9340 -107.9790 74.8107 0.0149 -0.0466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1068523 RMSD=1.590e-09 PG=C01 [X(B1F3H10O5)] 0 0.5586183399 1.0517943238 0.7885215245 0 -1.930389276 1.9696230513 -0.7452013309 0 -2.4664720294 1.2974782179 -1.2293057729 0 -3.2036844829 -0.1701954298 -1.8671724013 0 -4.1004086301 -0.301761107 -1.5339475749 0 -1.4783856748 2.4848193774 -1.426107629 0 -2.6511168684 -0.7832353023 -1.3557458768 0 -0.2790526566 0.508130443 0.5502155783 0 -0.920958272 1.1091989993 0.0201798445 0 1.8152096874 1.8247535805 1.2009318376 0 2.4758649508 1.1055725286 1.3415245595 0 2.1457035787 2.3425896318 0.4552828373 0 3.3282119761 -0.4248249904 1.5325004107 0 3.5612424477 -0.601407958 2.4528101138 0 2.5564668011 -0.9864322544 1.3544337015 0 -0.0018880776 -0.8208689526 -0.0834508068 0 -1.2354522594 -1.4751314198 -0.2627848579 0 0.6434757382 -0.6600208331 -1.3132915118 0 0.8108899332 -1.5555763696 0.800595381 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5586,1.0518,.7885;-1.9304,1.9696,-.7452;-2.4665,1.2975,-1.2293;-3.2037,-.1702,-1.8672;-4.1004,-.3018,-1.5339;-1.4784,2.4848,-1.4261;-2.6511,-.7832,-1.3557;-.2791,.5081,.5502;-.921,1.1092,.0202;1.8152,1.8248,1.2009;2.4759,1.1056,1.3415;2.1457,2.3426,.4553;3.3282,-.4248,1.5325;3.5612,-.6014,2.4528;2.5565,-.9864,1.3544;-.0019,-.8209,-.0835;-1.2355,-1.4751,-.2628;.6435,-.66,-1.3133;.8109,-1.5556,.8006; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 551.5945136339 19 19 19 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) -0.0174252229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064290 0.000000 3.644607 0.986671 0.000000 4.764545 2.731103 1.761937 0.000000 5.378895 3.238872 2.306539 0.965641 0.000000 3.332796 0.966110 1.557185 3.196920 3.827749 0.000000 4.274063 2.910402 2.092713 0.970930 1.537537 3.472813 0.000000 1.026671 2.557534 2.928237 3.854525 4.427462 3.041636 3.305602 0.000000 1.668170 1.531368 1.996316 3.226420 3.809859 2.072391 2.909970 1.026774 0.000000 1.531852 4.223498 4.951452 6.211472 6.855375 4.264363 5.769426 2.557902 3.064769 0.000000 1.996131 4.951372 5.574288 6.646849 7.314117 5.019782 6.093341 2.927914 3.644773 0.986637 0.000000 2.072689 4.265536 5.020185 6.350105 7.068490 4.085815 6.005006 3.041989 3.333914 0.966112 1.557126 0.000000 3.225610 6.210813 6.646222 7.368058 8.037578 6.350021 6.650022 3.853265 4.764010 2.731248 1.762125 3.196452 0.000000 3.810339 6.855326 7.314170 8.038186 8.642044 7.068851 7.289140 4.427054 5.379032 3.240693 2.307982 3.828967 0.965637 0.000000 2.909643 5.768761 6.092772 6.650138 7.288725 6.005084 5.874120 3.304641 4.273686 2.911321 2.093597 3.472691 0.970928 1.537611 0.000000 2.140414 3.455991 3.445947 3.722437 4.378503 3.861392 2.939143 1.498196 2.140232 3.456993 3.446881 3.861328 3.722595 4.379119 2.939405 0.000000 3.272505 3.547111 3.183856 2.854970 3.346734 4.134434 1.917652 2.347125 2.618729 4.726335 4.796636 5.150032 5.015299 5.580872 4.151250 1.407800 0.000000 2.712034 3.723242 3.675681 3.917570 4.762508 3.795398 3.297169 2.385015 2.712146 3.724028 3.677366 3.794761 3.919395 4.764485 3.298915 1.398168 2.301812 0.000000 2.619574 4.725583 4.795990 5.015284 5.580591 5.150125 4.151121 2.347243 3.272518 3.549022 3.185351 4.134812 2.855030 3.347341 1.917733 1.407814 2.307545 2.301861 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8344,1.124,-.3664;2.1114,1.9222,-.0926;2.7868,1.2145,.0356;3.6841,-.2979,.1458;4.3209,-.3968,-.5733;2.0425,2.3764,.7573;2.9371,-.8686,-.0972;-.0006,.5664,-.5849;.8337,1.124,-.3676;-2.1121,1.9227,-.0904;-2.7875,1.2147,.036;-2.0433,2.3747,.7607;-3.684,-.2984,.1445;-4.3212,-.3985,-.5742;-2.937,-.8693,-.0981;.0002,-.8124,.0014;1.154,-1.4734,-.4608;.0008,-.7582,1.3985;-1.1535,-1.4744,-.4598; 1.6926078 0.6635886 0.5304149 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= 441 RedAO= T EigKep= 5.49D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.110650119648 -707.126727908955 -0.016077789307 -707.143069815204 -0.016341906248 -707.143201272369 -0.000131457166 -707.143210666409 -0.000009394040 -707.143211450562 -0.000000784153 -707.143211482853 -0.000000032291 -707.143211491423 -0.000000008569 -707.143211491451 -0.000000000028 -707.143211491504 -0.000000000054 -707.143211492 10 7.047368540671e+02 -2.781765114217e+03 8.182981631177e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT900S Fri Apr 21 22:46:09 2023 -24.65485 -24.65484 -24.64673 -19.16586 -19.13782 -19.13781 -19.13512 -19.13511 -6.86365 -1.20811 -1.16703 -1.16132 -1.06579 -1.03103 -1.02737 -1.01630 -1.01353 -0.59467 -0.58429 -0.55051 -0.54589 -0.54067 -0.53563 -0.53064 -0.50738 -0.50257 -0.43963 -0.43157 -0.42841 -0.41882 -0.41588 -0.40951 -0.40286 -0.39558 -0.38748 -0.37894 -0.37099 -0.33983 -0.33707 -0.33266 -0.33247 -0.00456 0.01498 0.02632 0.03754 0.06730 0.07150 0.09891 0.10216 0.11941 0.12007 0.12911 0.14715 0.15106 0.15141 0.15953 0.16304 0.16885 0.17516 0.18203 0.18605 0.18963 0.20280 0.20949 0.23014 0.23309 0.23950 0.24299 0.24833 0.25217 0.25491 0.26103 0.26754 0.27702 0.27829 0.29144 0.29371 0.30356 0.30856 0.32340 0.34189 0.35153 0.36378 0.36682 0.37175 0.38573 0.38738 0.42457 0.42627 0.43643 0.45985 0.46319 0.47271 0.48321 0.49216 0.49926 0.52033 0.52639 0.52948 0.53367 0.56015 0.58135 0.58784 0.59294 0.61764 0.62124 0.64278 0.65472 0.66305 0.67684 0.68395 0.70151 0.71976 0.72693 0.73760 0.75662 0.75755 0.77740 0.79087 0.80303 0.81635 0.82009 0.82181 0.85072 0.85767 0.86874 0.91217 0.91668 0.93663 0.93910 0.95226 0.95613 0.97097 0.99116 0.99642 1.00050 1.01694 1.02434 1.04036 1.05153 1.05765 1.07275 1.07975 1.09490 1.10214 1.12164 1.12501 1.14383 1.15148 1.15539 1.16591 1.17960 1.19792 1.20066 1.21944 1.22505 1.24400 1.24830 1.26327 1.28924 1.29645 1.30037 1.30922 1.31658 1.31761 1.32637 1.33401 1.36176 1.36989 1.37520 1.39609 1.39746 1.42162 1.42784 1.44021 1.44969 1.45727 1.50032 1.50959 1.53140 1.53943 1.55205 1.57559 1.58011 1.60110 1.60728 1.60741 1.61155 1.62845 1.66569 1.66677 1.67136 1.68907 1.70753 1.73134 1.76538 1.77413 1.77807 1.79341 1.81483 1.85968 1.86458 1.88949 2.00718 2.00778 2.04137 2.08310 2.08866 2.14980 2.16451 2.19174 2.24800 2.27894 2.28698 2.32046 2.35491 2.41830 2.52819 2.55345 2.61441 2.62737 2.66737 2.72946 2.74988 2.76549 2.77661 2.78036 2.78230 2.79811 2.82316 2.85561 2.85686 2.95927 3.04758 3.11626 3.12620 3.13794 3.15523 3.19380 3.23222 3.24127 3.28603 3.29116 3.29802 3.30701 3.33006 3.33722 3.37363 3.39259 3.42877 3.44448 3.44731 3.46631 3.47688 3.48971 3.51483 3.54190 3.54614 3.60403 3.65673 3.70112 3.73026 3.73435 3.77222 3.77645 3.78394 4.01299 4.01992 4.02442 4.03862 4.08557 4.09395 4.14682 4.16611 4.17834 4.20924 4.21480 4.28676 4.29760 4.32040 4.32721 4.45678 4.61411 4.61981 4.62442 4.63025 4.63488 4.67319 4.67736 4.68043 4.70029 4.70872 4.72671 4.74304 4.75906 4.77870 4.78395 4.82281 4.83933 4.84727 4.85765 4.89131 4.93602 4.94819 4.95221 4.97468 5.01962 5.03171 5.03653 5.05216 5.06349 5.11191 5.12685 5.13100 5.16565 5.17723 5.18321 5.18747 5.21324 5.25073 5.26004 5.27463 5.29293 5.31474 5.32265 5.35279 5.36244 5.37302 5.40204 5.41649 5.43362 5.43851 5.49058 5.54596 5.54734 5.56886 5.58906 5.60402 5.60725 5.62637 5.66002 5.69448 5.71274 5.72616 5.75159 5.75382 5.80653 5.80684 5.81982 5.90446 5.92708 6.07462 6.37354 6.41745 6.47428 6.48258 6.52844 6.60463 6.64086 6.64218 6.64308 6.65168 6.65280 6.70927 6.71150 6.75067 6.76424 6.77798 6.85817 6.90884 6.90958 6.93276 6.95433 6.95668 6.98695 6.99387 7.00408 7.02907 7.04231 7.07919 7.08345 7.14212 7.16717 7.21384 7.35148 7.35459 7.39524 7.41813 7.45017 7.64087 8.04152 8.04603 14.35438 14.35524 14.37874 14.37963 14.40202 14.41334 14.41607 14.41864 14.43369 14.44702 14.45004 14.46098 14.46682 14.48265 14.57116 14.66908 14.67047 14.68015 14.68368 14.78102 14.94390 15.04137 15.04395 15.07375 15.07531 15.98860 19.32645 19.34059 19.34287 19.36364 19.36368 19.37976 19.39256 19.41551 19.44341 19.45994 19.47520 19.56898 19.57721 19.60727 19.64692 49.99475 49.99624 50.02023 50.02422 50.10305 66.97914 67.05995 67.07178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.681668 -0.786596 0.488422 -0.723266 0.295853 0.292433 0.408707 -1.166356 0.681582 -0.786636 0.488276 0.292392 -0.723224 0.295892 0.408733 1.341948 -0.509809 -0.470074 -0.509944 -0.00000 -0.0014 4.6636 -0.7545 4.7243 -37.0087 -54.5979 -57.2393 0.0219 -0.0074 10.5100 12.6066 -4.9826 -7.6240 0.0219 -0.0074 10.5100 -0.0542 13.2876 -2.4007 0.0433 -6.2273 -49.4180 -0.0455 6.5547 23.8046 -0.0163 -1192.2770 -535.4907 -149.7068 0.2925 -0.0444 0.1975 56.6973 -0.0314 16.5866 -359.1345 -275.1480 -107.1075 71.7290 0.0155 -0.0452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1432115 RMSD=3.002e-09 Dipole=-0.1456652,1.8056191,0.4161447 Quadrupole=6.1246404,-2.5082702,-3.6163702,3.1151394,6.4818424,-6.9100418 PG=C01 [X(B1F3H10O5)] 0 0.5586183399 1.0517943238 0.7885215245 0 -1.930389276 1.9696230513 -0.7452013309 0 -2.4664720294 1.2974782179 -1.2293057729 0 -3.2036844829 -0.1701954298 -1.8671724013 0 -4.1004086301 -0.301761107 -1.5339475749 0 -1.4783856748 2.4848193774 -1.426107629 0 -2.6511168684 -0.7832353023 -1.3557458768 0 -0.2790526566 0.508130443 0.5502155783 0 -0.920958272 1.1091989993 0.0201798445 0 1.8152096874 1.8247535805 1.2009318376 0 2.4758649508 1.1055725286 1.3415245595 0 2.1457035787 2.3425896318 0.4552828373 0 3.3282119761 -0.4248249904 1.5325004107 0 3.5612424477 -0.601407958 2.4528101138 0 2.5564668011 -0.9864322544 1.3544337015 0 -0.0018880776 -0.8208689526 -0.0834508068 0 -1.2354522594 -1.4751314198 -0.2627848579 0 0.6434757382 -0.6600208331 -1.3132915118 0 0.8108899332 -1.5555763696 0.800595381