Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF68 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3939,1.9924,1.1786;.8313,1.2315,1.7316;1.0314,2.1858,.3828;-.0894,-2.6624,.8068;.4161,1.5119,-2.7805;-.295,2.1559,-2.8664;-1.7383,.9898,.1826;-.4691,1.6123,.7878;.0083,.7685,-2.3155;-2.4745,1.2051,.7661;.6518,-3.2422,.5832;.4221,-3.5934,-.2834;1.4998,.1022,2.4224;.7947,-.4681,2.7505;1.8922,-.3985,1.6595;1.9335,2.4209,-.767;2.6607,1.7927,-.6866;1.4155,2.1116,-1.5529;2.4091,-1.1682,.2556;1.8256,-1.958,.2988;2.0102,-.611,-.4218;-1.678,-.425,-.1376;-2.8868,-.8996,-.6492;-.6619,-.5994,-1.1009;-1.3474,-1.2064,.9995; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071849/Gau-24859.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071849/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF68 #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 7H2O-BF3/ CONF68 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 15 16 16 19 19 22 22 22 2 3 8 13 16 11 6 9 18 8 10 22 12 20 14 15 19 17 18 20 21 23 24 25 1.0373 1.0378 1.0208 1.4831 1.4803 0.9672 0.9633 0.9671 1.6927 1.5377 0.9639 1.4518 0.9629 1.7629 0.9644 0.9934 1.6824 0.9643 0.9907 0.9829 0.9635 1.3958 1.4109 1.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.6484 106.7068 107.168 104.2108 105.293 99.944 107.5629 116.5539 112.517 104.1142 96.3651 106.2188 106.214 101.7791 104.5896 106.9383 104.3584 104.8955 98.5411 101.2418 104.458 112.1012 107.5135 111.6934 109.3555 107.9545 108.137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 13 5 11 1 1 1 13 5 11 2 3 8 15 18 20 2 3 8 15 18 20 13 16 7 19 16 19 13 16 7 19 16 19 17 11 4 3 4 7 17 11 4 3 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.1361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3763 177.9447 174.564 175.1705 174.2426 182.3874 179.4644 181.0244 184.2399 183.5916 173.0775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 3 17 3 17 23 24 25 23 24 25 15 21 15 21 20 21 20 21 94.9024 -32.4053 -151.8267 80.8656 -143.7994 -35.1063 -30.6735 78.0196 1.383 111.8774 -112.0998 -1.6053 70.1649 -178.7242 -36.9277 74.1832 178.5223 -61.263 57.2159 53.6077 173.8224 -67.6987 44.9129 -57.5069 151.1957 48.7759 -110.596 -4.4444 -1.5959 104.5557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 807.8441181358 25 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= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 50 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00225 0.00257 0.00402 0.00539 0.00633 0.01015 0.01740 0.01797 0.01929 0.02139 0.02413 0.02505 0.02815 0.03090 0.03155 0.03273 0.03420 0.04177 0.04570 0.04968 0.05567 0.05841 0.06605 0.06834 0.06991 0.07450 0.07524 0.07928 0.08753 0.09529 0.10131 0.10370 0.10862 0.11240 0.11635 0.11963 0.12624 0.12939 0.13392 0.14817 0.16174 0.16721 0.19411 0.21915 0.23816 0.26969 0.30768 0.34688 0.38132 0.40794 0.42825 0.43375 0.45563 0.46346 0.47888 0.49911 0.52189 0.54124 0.54282 0.54618 0.54681 0.54824 0.54915 0.55233 0.55842 0.66332 1.43704 2.12995 -1.93857067e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93977 1.94097 1.93234 2.90282 2.90198 1.83846 1.82488 1.83853 3.28919 2.91699 1.82403 2.73201 1.82443 3.44695 1.82615 1.87122 3.29361 1.82635 1.86852 1.85501 1.83085 2.66061 2.70768 2.70477 1.86672 1.86932 1.87293 1.83366 1.91690 1.73918 1.94450 2.02085 1.95849 1.83139 1.61865 1.94818 1.90917 1.74760 1.83870 1.89025 1.82342 1.83928 1.70925 1.73628 1.80039 1.96423 1.87547 1.95514 1.90283 1.88760 1.87611 3.04694 3.11838 3.09751 2.99168 3.05265 2.90435 3.17054 3.11664 3.17802 3.19388 3.21258 3.04300 1.66495 -0.60051 -2.63582 1.38191 -2.70009 -0.78064 -0.71966 1.19980 -0.04644 1.90220 -2.03907 -0.09043 1.37998 -2.93411 -0.52212 1.44697 -3.06559 -0.97062 1.08617 0.95849 3.05345 -1.17294 1.11292 -0.62767 2.95381 1.21322 -2.09686 -0.27324 -0.14496 1.67866 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 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 0.00002 0.00001 0.00005 -0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00018 -0.00013 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00001 0.00001 0.00012 -0.00021 0.00001 0.00011 0.00010 -0.00001 0.00004 -0.00023 -0.00001 0.00006 -0.00002 -0.00007 -0.00001 -0.00006 0.00011 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00005 -0.00003 0.00004 -0.00011 0.00015 -0.00004 -0.00001 -0.00008 -0.00002 -0.00006 0.00002 -0.00014 -0.00036 -0.00019 -0.00041 0.00008 0.00009 0.00004 0.00004 0.00060 0.00049 0.00072 0.00061 -0.00061 -0.00075 -0.00056 -0.00070 0.00051 0.00049 0.00049 0.00030 0.00028 0.00028 0.00002 0.00000 0.00003 0.00002 0.00017 0.00019 0.00019 0.00021 -0.00001 -0.00000 -0.00004 0.00005 0.00002 -0.00000 0.00000 0.00000 0.00009 0.00016 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00009 0.00001 0.00006 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00000 0.00007 0.00001 -0.00006 0.00000 0.00022 -0.00002 0.00000 -0.00007 -0.00004 -0.00019 -0.00015 -0.00018 -0.00014 -0.00007 -0.00005 -0.00005 -0.00003 0.00001 0.00007 0.00002 0.00007 0.00011 0.00009 0.00010 0.00014 0.00012 0.00013 0.00003 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00000 0.00000 0.00027 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00003 -0.00006 -0.00009 0.00002 0.00001 0.00016 -0.00022 -0.00001 0.00010 0.00010 -0.00000 0.00001 -0.00022 -0.00006 0.00014 -0.00001 -0.00001 -0.00002 -0.00005 0.00011 -0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00007 -0.00005 0.00002 -0.00015 0.00013 -0.00004 0.00006 -0.00007 -0.00008 -0.00005 0.00024 -0.00016 -0.00036 -0.00026 -0.00045 -0.00011 -0.00006 -0.00015 -0.00010 0.00053 0.00045 0.00066 0.00058 -0.00060 -0.00068 -0.00055 -0.00063 0.00062 0.00057 0.00058 0.00045 0.00040 0.00041 0.00005 0.00002 0.00005 0.00002 0.00017 0.00018 0.00018 0.00019 1.93978 1.94097 1.93234 2.90278 2.90199 1.83847 1.82488 1.83853 3.28946 2.91702 1.82402 2.73202 1.82444 3.44693 1.82616 1.87122 3.29359 1.82636 1.86850 1.85501 1.83086 2.66059 2.70771 2.70474 1.86666 1.86923 1.87294 1.83367 1.91706 1.73897 1.94449 2.02096 1.95859 1.83139 1.61867 1.94796 1.90912 1.74774 1.83869 1.89024 1.82339 1.83922 1.70936 1.73627 1.80038 1.96425 1.87543 1.95514 1.90280 1.88761 1.87613 3.04695 3.11831 3.09746 2.99171 3.05250 2.90447 3.17049 3.11669 3.17795 3.19380 3.21252 3.04324 1.66479 -0.60087 -2.63608 1.38145 -2.70021 -0.78070 -0.71980 1.19970 -0.04591 1.90265 -2.03841 -0.08985 1.37939 -2.93479 -0.52267 1.44634 -3.06497 -0.97005 1.08676 0.95893 3.05385 -1.17253 1.11297 -0.62765 2.95386 1.21324 -2.09669 -0.27306 -0.14478 1.67885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001226 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.692933e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 15 16 16 19 19 22 22 22 2 3 8 13 16 11 6 9 18 8 10 22 12 20 14 15 19 17 18 20 21 23 24 25 1.0265 1.0271 1.0225 1.5361 1.5357 0.9729 0.9657 0.9729 1.7406 1.5436 0.9652 1.4457 0.9654 1.824 0.9664 0.9902 1.7429 0.9665 0.9888 0.9816 0.9688 1.4079 1.4328 1.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.9552 107.1042 107.3107 105.0611 109.8303 99.6479 111.4119 115.7864 112.2131 104.9308 92.742 111.6227 109.3877 100.1302 105.3497 108.3033 104.474 105.3828 97.9329 99.4816 103.1545 112.5418 107.4566 112.0213 109.0241 108.1513 107.4932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 13 5 11 1 1 1 13 5 2 3 8 15 18 20 2 3 8 15 18 13 16 7 19 16 19 13 16 7 19 16 17 11 4 3 4 7 17 11 4 3 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6698 177.4743 171.4109 174.9042 166.4067 181.6584 178.5701 182.0871 182.9958 184.0672 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 2 2 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 7 7 7 7 13 13 13 13 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 3 17 3 17 23 24 25 23 24 25 15 21 15 21 20 21 20 95.3945 -34.4069 -151.0213 79.1774 -154.704 -44.7273 -41.2333 68.7434 -2.6611 108.9881 -116.8303 -5.1812 79.0672 -168.1119 -29.9155 82.9053 -175.6452 -55.6126 62.2331 54.9173 174.95 -67.2044 63.7656 -35.9628 169.2407 69.5123 -120.141 -15.6554 -8.3055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258014318 PCM SMD-Coulomb. 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0.6890385 0.5907021 0.4633752 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -1.22783782e+00 -1.44009942e-01 3.37577552e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000697093 0.000937539 0.000266910 -0.000965491 0.002194861 -0.001440849 -0.001617848 -0.000216086 0.002519858 -0.004174394 0.003537937 0.000951948 0.002332249 0.000424402 -0.001490075 -0.002088573 0.002273047 -0.001254923 -0.000034999 0.002382755 0.000079841 -0.000304336 -0.000691279 -0.000047979 -0.002528604 -0.004417468 0.002679638 -0.001420512 -0.000615766 0.000346034 0.002785736 -0.001337321 0.001500099 -0.000308251 -0.001935394 -0.002689796 0.001735568 -0.000323738 0.001906545 -0.001645248 -0.001532598 0.001654469 0.000630352 -0.000082459 -0.000092720 0.001093792 0.001581547 -0.001324709 0.002689309 -0.001118713 0.000636644 -0.000128748 0.000036517 -0.000731093 0.002477714 0.000036733 0.000409946 -0.000664241 -0.001640357 0.000101380 -0.000888318 0.002235492 -0.002731535 0.001046404 0.006479225 0.001543832 -0.009585776 -0.003021488 -0.003919216 0.007587127 -0.000176860 -0.005972605 0.003279995 -0.005010530 0.007098354 0.009585776 0.002650056 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072118710931 -860.072120254592 -0.000001543661 -860.072120255443 -0.000000000851 -860.072120271505 -0.000000016062 -860.072120271752 -0.000000000247 -860.072120271780 -0.000000000028 -860.072120272 6 8.572727954424e+02 -3.656972316197e+03 1.130511183749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT22496.800S Tue Apr 25 06:09:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.783004 0.517691 0.548089 0.327514 -0.603391 0.298571 -0.820100 0.528111 0.309465 0.329587 -0.644713 0.306520 -0.711456 0.315963 0.424230 -0.718521 0.314886 0.429957 -0.722053 0.422987 0.317837 0.976342 -0.428688 -0.479567 -0.456257 -0.00000 -24.65261 -24.64529 -24.64017 -19.17368 -19.13673 -19.13607 -19.13404 -19.13094 -19.12696 -19.12465 -6.85807 -1.20074 -1.15977 -1.15310 -1.07882 -1.03027 -1.02767 -1.01976 -1.01562 -1.01178 -1.00591 -0.58243 -0.57466 -0.57060 -0.54614 -0.54298 -0.54104 -0.54042 -0.52930 -0.52298 -0.50250 -0.49663 -0.44440 -0.43150 -0.42591 -0.42033 -0.41620 -0.41117 -0.41089 -0.40294 -0.39279 -0.38901 -0.38635 -0.37255 -0.36373 -0.33948 -0.33684 -0.33088 -0.32765 -0.32722 -0.32336 -0.00802 0.01902 0.02198 0.02729 0.06078 0.07297 0.07888 0.08801 0.09381 0.11804 0.12526 0.13050 0.13531 0.13776 0.14309 0.14965 0.15232 0.16361 0.16537 0.17710 0.18355 0.19252 0.19602 0.19718 0.20133 0.20780 0.21601 0.21889 0.23091 0.23246 0.24085 0.24380 0.24790 0.25736 0.26419 0.26984 0.27354 0.27801 0.28068 0.28484 0.29073 0.29980 0.30200 0.30278 0.31684 0.32250 0.32824 0.33613 0.34797 0.36167 0.36821 0.37904 0.39167 0.41267 0.42646 0.43505 0.44858 0.46160 0.48390 0.49379 0.49558 0.50525 0.51917 0.53003 0.54436 0.54869 0.56195 0.56761 0.58376 0.59089 0.59783 0.60771 0.61738 0.62268 0.65799 0.66705 0.67570 0.69987 0.70624 0.76191 0.91619 0.93977 0.95137 0.95660 0.96081 0.97981 0.98381 0.99800 1.00540 1.01079 1.01996 1.03564 1.04977 1.05636 1.05752 1.07749 1.08811 1.10129 1.10710 1.11553 1.12133 1.13972 1.19016 1.20831 1.22207 1.24929 1.25813 1.26582 1.27310 1.29460 1.31524 1.33488 1.33942 1.34216 1.35243 1.36337 1.38092 1.38418 1.39173 1.40960 1.41583 1.42467 1.43739 1.44778 1.45247 1.47549 1.48525 1.49037 1.50986 1.51215 1.53275 1.54202 1.55479 1.57428 1.60661 1.61821 1.62618 1.63629 1.64132 1.65816 1.69567 1.70283 1.73167 1.73858 1.74373 1.77994 1.81170 1.83928 1.87311 1.98295 2.01201 2.01391 2.02100 2.03585 2.04814 2.06762 2.11329 2.14166 2.16452 2.20158 2.24281 2.27034 2.29326 2.30423 2.34937 2.37845 2.40081 2.42827 2.44518 2.49016 2.59960 2.62119 2.62484 2.64107 2.66913 2.70136 2.71372 2.72969 2.75194 2.76843 2.78734 2.80550 2.85083 2.89738 3.08017 3.08438 3.09143 3.10343 3.11773 3.12153 3.13627 3.15024 3.15988 3.16809 3.17731 3.20496 3.21743 3.27901 3.29513 3.30231 3.30785 3.31912 3.32894 3.35628 3.51003 3.51480 3.66800 3.68912 3.70207 3.72064 3.73181 3.78487 3.80544 3.80931 3.82142 3.84432 3.84759 3.85830 3.86842 3.87966 3.88598 3.90373 3.90993 3.92324 3.93299 3.93811 3.95308 3.96520 4.09064 4.21508 4.23675 4.36117 4.64869 4.65842 4.97308 4.99108 5.00121 5.00747 5.03590 5.05315 5.15987 5.29678 5.36212 5.37648 5.38962 5.40581 5.44022 5.55423 5.63202 5.63636 5.65419 5.66278 5.67725 5.74213 5.75156 6.31242 6.34351 6.39972 6.40862 6.41819 6.49289 6.54233 6.62685 6.66573 14.54753 49.86941 49.87595 49.88772 49.91105 49.92722 49.94850 49.95482 66.83852 66.84556 66.86471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753807 0.522606 0.532699 0.328567 -0.621402 0.305879 -0.795502 0.534366 0.291718 0.335089 -0.672462 0.317952 -0.710367 0.318451 0.400957 -0.709196 0.314115 0.421329 -0.703675 0.390662 0.331862 0.983713 -0.436675 -0.484216 -0.442665 -0.00000 -8.26810466e-01 2.03189855e-02 8.08862046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1015 0.0516 2.0559 2.9404 -73.0598 -80.7664 -65.4511 6.6891 -1.6428 -1.4145 0.0326 -7.6739 7.6413 6.6891 -1.6428 -1.4145 20.8266 -27.4292 26.2699 -37.4572 -9.2718 -24.4829 31.4671 -10.6765 10.5295 12.4612 -1497.5221 -1239.0864 -594.2872 1.4006 -48.9037 68.7252 9.5977 -36.5321 -38.5595 -406.0139 -303.7311 -285.8340 -3.1929 45.9618 -2.8158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0721203 5.567E-9 9.651E-6 -5.2169086,3.4099497,1.8069589,-4.4018366,-4.3834022,0.3142843 C01 [X(B1F3H14O7)] -0.0466767 1.0788118 0.4150572 -0.000027055 -0.000004611 -0.000003057 -0.000012464 -0.000001264 0.000005818 -0.000002123 0.000000556 0.000008151 -0.000003110 -0.000000813 -0.000011254 0.000012633 0.000007989 -0.000003461 0.000010620 0.000002982 -0.000001590 -0.000016161 -0.000005241 -0.000019197 0.000017994 0.000011168 0.000011489 0.000011294 0.000002438 0.000002863 0.000000637 -0.000002900 -0.000007980 0.000000693 -0.000006170 -0.000003414 0.000004067 0.000000564 -0.000008618 -0.000005305 -0.000004245 0.000001751 -0.000018168 -0.000001796 0.000002506 -0.000007209 -0.000010893 0.000001394 0.000003263 -0.000001412 0.000014836 0.000004923 0.000004983 0.000012203 0.000012065 0.000004099 0.000018771 0.000005786 0.000002696 0.000010720 -0.000003952 0.000003739 0.000008192 0.000000939 0.000001618 0.000003850 -0.000009401 -0.000016233 0.000009923 0.000008196 0.000000162 -0.000019097 0.000020840 0.000004162 -0.000016446 -0.000009003 0.000008422 -0.000018351 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4113,2.0028,1.2381;.869,1.2452,1.7579;1.0279,2.2418,.4521;-.1731,-2.7323,.7824;.4097,1.5508,-2.7776;-.2979,2.1708,-2.9956;-1.7032,.9789,.2082;-.4502,1.6189,.8431;-.0227,.842,-2.2703;-2.4874,1.1255,.7514;.58,-3.3458,.7285;.3698,-3.9334,-.0082;1.6403,.0898,2.4134;1.0234,-.4716,2.9015;1.8892,-.4318,1.6093;1.9244,2.5656,-.752;2.7171,2.0155,-.6967;1.4224,2.2246,-1.5326;2.176,-1.1656,.0546;1.733,-2.0246,.2265;1.5227,-.6823,-.4729;-1.5679,-.4029,-.1949;-2.7145,-.888,-.8524;-.4492,-.4831,-1.0865;-1.2945,-1.2619,.9169; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF68 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4113,2.0028,1.2381;.869,1.2452,1.7579;1.0279,2.2418,.4521;-.1731,-2.7323,.7824;.4097,1.5508,-2.7776;-.2979,2.1708,-2.9956;-1.7032,.9789,.2082;-.4502,1.6189,.8431;-.0227,.842,-2.2703;-2.4874,1.1255,.7514;.58,-3.3458,.7285;.3698,-3.9334,-.0082;1.6403,.0898,2.4134;1.0234,-.4716,2.9015;1.8892,-.4318,1.6093;1.9244,2.5656,-.752;2.7171,2.0155,-.6967;1.4224,2.2246,-1.5326;2.176,-1.1656,.0546;1.733,-2.0246,.2265;1.5227,-.6823,-.4729;-1.5679,-.4029,-.1949;-2.7145,-.888,-.8524;-.4492,-.4831,-1.0865;-1.2945,-1.2619,.9169; Optimization 7H2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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/7H2O/7H2O-BF3/water/CONF68/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 15 16 16 19 19 22 22 22 2 3 8 13 16 11 6 9 18 8 10 22 12 20 14 15 19 17 18 20 21 23 24 25 1.0265 1.0271 1.0225 1.5361 1.5357 0.9729 0.9657 0.9729 1.7406 1.5436 0.9652 1.4457 0.9654 1.824 0.9664 0.9902 1.7429 0.9665 0.9888 0.9816 0.9688 1.4079 1.4328 1.4313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 12 20 20 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.9552 107.1042 107.3107 105.0611 109.8303 99.6479 111.4119 115.7864 112.2131 104.9308 92.742 111.6227 109.3877 100.1302 105.3497 108.3033 104.474 105.3828 97.9329 99.4816 103.1545 112.5418 107.4566 112.0213 109.0241 108.1513 107.4932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 13 5 11 1 1 1 13 5 11 2 3 8 15 18 20 2 3 8 15 18 20 13 16 7 19 16 19 13 16 7 19 16 19 17 11 4 3 4 7 17 11 4 3 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6698 177.4743 171.4109 174.9042 166.4067 181.6584 178.5701 182.0871 182.9958 184.0672 174.3511 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 16 16 16 16 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 3 17 3 17 23 24 25 23 24 25 15 21 15 21 20 21 20 21 95.3945 -34.4069 -151.0213 79.1774 -154.704 -44.7273 -41.2333 68.7434 -2.6611 108.9881 -116.8303 -5.1812 79.0672 -168.1119 -29.9155 82.9053 -175.6452 -55.6126 62.2331 54.9173 174.95 -67.2044 63.7656 -35.9628 169.2407 69.5123 -120.141 -15.6554 -8.3055 96.18 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00044 0.00127 0.00161 0.00257 0.00306 0.00354 0.00474 0.00786 0.00856 0.00939 0.01014 0.01097 0.01153 0.01217 0.01405 0.01568 0.01634 0.01675 0.01852 0.02003 0.02168 0.02263 0.02431 0.02648 0.02804 0.02989 0.03180 0.03250 0.03586 0.03671 0.03973 0.04536 0.04934 0.05593 0.06136 0.06552 0.07138 0.07243 0.07794 0.08180 0.08555 0.09244 0.11005 0.13753 0.16317 0.17474 0.18317 0.20541 0.25415 0.26999 0.33336 0.34472 0.35767 0.36695 0.38490 0.42083 0.44647 0.47144 0.47789 0.48477 0.48789 0.51306 0.52204 0.52326 0.52461 0.52582 0.52646 1.21158 2.14976 Angle between quadratic step and forces= 76.25 degrees. 1 2 3 0.00180688 0.00000157 0.00000000 0.00000137 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93977 1.94097 1.93234 2.90282 2.90198 1.83846 1.82488 1.83853 3.28919 2.91699 1.82403 2.73201 1.82443 3.44695 1.82615 1.87122 3.29361 1.82635 1.86852 1.85501 1.83085 2.66061 2.70768 2.70477 1.86672 1.86932 1.87293 1.83366 1.91690 1.73918 1.94450 2.02085 1.95849 1.83139 1.61865 1.94818 1.90917 1.74760 1.83870 1.89025 1.82342 1.83928 1.70925 1.73628 1.80039 1.96423 1.87547 1.95514 1.90283 1.88760 1.87611 3.04694 3.11838 3.09751 2.99168 3.05265 2.90435 3.17054 3.11664 3.17802 3.19388 3.21258 3.04300 1.66495 -0.60051 -2.63582 1.38191 -2.70009 -0.78064 -0.71966 1.19980 -0.04644 1.90220 -2.03907 -0.09043 1.37998 -2.93411 -0.52212 1.44697 -3.06559 -0.97062 1.08617 0.95849 3.05345 -1.17294 1.11292 -0.62767 2.95381 1.21322 -2.09686 -0.27324 -0.14496 1.67866 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00000 -0.00020 -0.00033 -0.00001 -0.00000 0.00002 0.00002 0.00080 0.00081 -0.00001 -0.00003 0.00000 0.00015 0.00000 0.00006 -0.00072 0.00000 -0.00007 -0.00000 0.00002 0.00002 0.00017 -0.00012 0.00007 -0.00007 -0.00004 -0.00008 0.00061 -0.00106 -0.00025 -0.00020 0.00000 -0.00001 -0.00023 -0.00040 -0.00028 0.00036 0.00003 0.00071 -0.00018 -0.00003 0.00054 -0.00021 -0.00004 0.00005 -0.00010 0.00006 -0.00010 0.00002 0.00006 0.00025 0.00024 -0.00023 0.00006 -0.00043 0.00018 -0.00008 -0.00044 0.00000 -0.00037 -0.00023 0.00083 -0.00105 -0.00058 -0.00107 -0.00060 -0.00049 -0.00035 -0.00047 -0.00033 0.00117 0.00136 0.00118 0.00137 -0.00309 -0.00251 -0.00269 -0.00211 0.00128 0.00113 0.00117 0.00182 0.00167 0.00171 -0.00021 -0.00014 -0.00034 -0.00027 0.00028 0.00031 0.00019 0.00022 0.00009 -0.00000 -0.00020 -0.00033 -0.00001 -0.00000 0.00002 0.00002 0.00080 0.00081 -0.00001 -0.00003 0.00000 0.00015 0.00000 0.00006 -0.00072 0.00000 -0.00007 -0.00000 0.00002 0.00002 0.00017 -0.00012 0.00007 -0.00007 -0.00004 -0.00008 0.00061 -0.00105 -0.00025 -0.00020 0.00000 -0.00001 -0.00023 -0.00040 -0.00028 0.00036 0.00003 0.00071 -0.00018 -0.00003 0.00054 -0.00021 -0.00004 0.00005 -0.00010 0.00006 -0.00010 0.00002 0.00006 0.00025 0.00024 -0.00023 0.00006 -0.00043 0.00018 -0.00008 -0.00044 0.00000 -0.00037 -0.00023 0.00083 -0.00105 -0.00058 -0.00107 -0.00060 -0.00049 -0.00035 -0.00047 -0.00033 0.00117 0.00136 0.00118 0.00137 -0.00309 -0.00251 -0.00269 -0.00210 0.00128 0.00113 0.00117 0.00182 0.00167 0.00171 -0.00021 -0.00014 -0.00034 -0.00027 0.00028 0.00031 0.00019 0.00022 1.93986 1.94096 1.93214 2.90250 2.90197 1.83846 1.82490 1.83855 3.28998 2.91780 1.82402 2.73198 1.82444 3.44710 1.82616 1.87128 3.29289 1.82636 1.86846 1.85501 1.83088 2.66063 2.70785 2.70465 1.86679 1.86925 1.87289 1.83358 1.91751 1.73813 1.94425 2.02065 1.95849 1.83138 1.61842 1.94779 1.90890 1.74796 1.83873 1.89096 1.82324 1.83924 1.70979 1.73607 1.80035 1.96428 1.87538 1.95520 1.90273 1.88762 1.87617 3.04719 3.11862 3.09729 2.99175 3.05223 2.90452 3.17045 3.11620 3.17802 3.19351 3.21235 3.04383 1.66390 -0.60109 -2.63689 1.38131 -2.70059 -0.78099 -0.72013 1.19947 -0.04527 1.90356 -2.03789 -0.08906 1.37689 -2.93661 -0.52482 1.44487 -3.06431 -0.96949 1.08734 0.96031 3.05513 -1.17122 1.11271 -0.62780 2.95346 1.21295 -2.09658 -0.27293 -0.14477 1.67888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.007375 0.001806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.704728e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.1314648929 25 25 25 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) -0.0258413566 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026483 0.000000 1.027115 1.650321 0.000000 4.792787 4.225933 5.127694 0.000000 4.041006 4.568936 3.360142 5.599824 0.000000 4.295954 4.981408 3.694517 6.191074 0.965688 0.000000 2.565198 3.014745 3.018780 4.055100 3.702126 3.695896 0.000000 1.022549 1.648238 1.650939 4.360422 3.722025 3.881205 1.543605 0.000000 3.720787 4.145372 3.236406 4.702942 0.972908 1.538627 2.997580 3.237211 0.000000 3.067484 3.506144 3.700433 4.498840 4.585604 4.463967 0.965235 2.098157 3.909731 0.000000 5.375510 4.713918 5.612330 0.972873 6.024758 6.713569 4.917983 5.071735 5.185914 5.422369 0.000000 6.065814 5.494260 6.227220 1.537067 6.143907 6.828760 5.336213 5.676734 5.298712 5.859496 0.965448 0.000000 2.559595 1.536106 2.975377 3.729955 5.531274 6.110998 4.102701 3.028848 5.026728 4.568692 3.970683 4.864569 0.000000 3.043740 2.068577 3.655392 3.321641 6.059585 6.595749 4.097840 3.283051 5.437583 4.415852 3.630445 4.569250 0.966359 0.000000 2.872120 1.968553 3.037888 3.198338 5.036258 5.723761 4.105852 3.203859 4.508738 4.723955 3.313838 4.145632 0.990207 1.555944 0.000000 2.562434 3.025989 1.535659 5.900961 2.725307 3.182486 4.074100 3.013129 3.011111 4.878307 6.240460 6.723597 4.028604 4.835660 3.815840 0.000000 3.010012 3.167688 2.055358 5.751799 3.141681 3.794604 4.629490 3.544035 3.370372 5.475079 5.944928 6.432235 3.813251 4.690566 3.462990 0.966465 0.000000 2.957692 3.477496 2.023603 5.698755 1.740563 2.258875 3.788265 3.085029 2.131599 4.659534 6.070526 6.430620 4.491742 5.204778 4.140715 0.988781 1.555227 0.000000 3.814893 3.228244 3.617507 2.915932 4.303469 5.153178 4.435108 3.907906 3.777545 5.242329 2.784710 3.305607 2.725179 3.148778 1.742903 3.825628 3.313117 3.818446 0.000000 4.357767 3.712616 4.330123 2.107942 4.853730 5.666336 4.563832 4.292010 4.187333 5.292515 1.824048 2.357348 3.043273 3.173506 2.115078 4.697161 4.259457 4.609362 0.981627 0.000000 3.372328 3.019853 3.106579 2.941838 3.396585 4.221186 3.691848 3.304501 2.818197 4.566003 3.070243 3.480663 2.990105 3.417691 2.129015 3.284477 2.958850 3.095627 0.968846 1.528113 0.000000 3.429047 3.531060 3.761815 2.885604 3.794483 4.010121 1.445717 2.532667 2.871424 2.019131 3.758560 4.031685 4.163930 4.038252 3.899669 4.617174 4.945921 4.199420 3.828949 3.701848 3.115683 0.000000 4.743197 4.919954 5.050043 3.540116 4.406194 4.448585 2.373396 3.779748 3.499939 2.584176 4.403776 4.415906 5.530401 5.313875 5.240398 5.784160 6.160932 5.221568 4.981612 4.715515 4.259135 1.407935 0.000000 3.510514 3.579848 3.460319 2.937372 2.780979 3.272692 2.320767 2.853345 1.827342 3.181164 3.542385 3.706561 4.116191 4.251219 3.568992 3.878112 4.052170 3.321603 2.942691 2.976933 2.074721 1.432844 2.313114 0.000000 3.697492 3.416679 4.229093 1.854077 4.946125 5.299440 2.385469 3.002857 4.025174 2.673974 2.809234 3.280669 3.560804 3.152166 3.362178 5.272137 5.425674 5.053391 3.577269 3.197514 3.194384 1.431301 2.299232 2.309673 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5795,.6643,1.6681;-.9283,1.448,1.544;-2.2347,.6912,.8775;2.7163,.692,-.457;-2.2921,-1.4998,-1.6694;-2.6462,-2.2972,-1.2554;-.1853,-1.4689,1.3747;-1.0341,-.1964,1.5821;-1.3638,-1.4565,-1.3815;.1208,-1.8293,2.2162;2.9725,1.3741,-1.1016;3.3669,.8868,-1.8359;.0001,2.6265,1.2141;.8593,2.4851,1.6333;.1499,2.4653,.2487;-3.1833,.7001,-.3301;-2.9676,1.4651,-.8799;-2.9141,-.0891,-.8615;.2661,1.9512,-1.4126;1.2387,1.8232,-1.4471;-.0722,1.0477,-1.3242;.882,-1.3618,.4054;1.5481,-2.5849,.1988;.2983,-.9332,-.831;1.8548,-.3826,.7842; 0.6890385 0.5907021 0.4633752 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= 326 RedAO= T EigKep= 1.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072120271763 -860.072120272 1 8.572727963902e+02 -3.656972318983e+03 1.130511185587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.43D+01 1.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D+00 1.96D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.27D-02 2.29D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.51D-05 1.07D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.68D-07 4.63D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.07D-10 1.64D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.66D-13 4.21D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.018 -0.107 93.610 1.382 0.273 91.058 88.153 0.115 88.547 1.230 -0.482 86.178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4286.700S Tue Apr 25 06:18:17 2023 -24.65261 -24.64529 -24.64017 -19.17368 -19.13673 -19.13607 -19.13404 -19.13094 -19.12696 -19.12465 -6.85807 -1.20074 -1.15977 -1.15310 -1.07882 -1.03027 -1.02767 -1.01976 -1.01562 -1.01178 -1.00591 -0.58243 -0.57466 -0.57060 -0.54614 -0.54298 -0.54104 -0.54042 -0.52930 -0.52298 -0.50250 -0.49663 -0.44440 -0.43150 -0.42591 -0.42033 -0.41620 -0.41117 -0.41089 -0.40294 -0.39279 -0.38901 -0.38635 -0.37255 -0.36373 -0.33948 -0.33684 -0.33088 -0.32765 -0.32722 -0.32336 -0.00802 0.01902 0.02198 0.02729 0.06078 0.07297 0.07888 0.08801 0.09381 0.11804 0.12526 0.13050 0.13531 0.13776 0.14309 0.14965 0.15232 0.16361 0.16537 0.17710 0.18355 0.19252 0.19602 0.19718 0.20133 0.20780 0.21601 0.21889 0.23091 0.23246 0.24085 0.24380 0.24790 0.25736 0.26419 0.26984 0.27354 0.27801 0.28068 0.28484 0.29073 0.29980 0.30200 0.30278 0.31684 0.32250 0.32824 0.33613 0.34797 0.36167 0.36821 0.37904 0.39167 0.41267 0.42646 0.43505 0.44858 0.46160 0.48390 0.49379 0.49558 0.50525 0.51917 0.53003 0.54436 0.54869 0.56195 0.56761 0.58376 0.59089 0.59783 0.60771 0.61738 0.62268 0.65799 0.66705 0.67570 0.69987 0.70624 0.76191 0.91619 0.93977 0.95137 0.95660 0.96081 0.97981 0.98381 0.99800 1.00540 1.01079 1.01996 1.03564 1.04977 1.05636 1.05752 1.07749 1.08811 1.10129 1.10710 1.11553 1.12133 1.13972 1.19016 1.20831 1.22207 1.24929 1.25813 1.26582 1.27310 1.29460 1.31524 1.33488 1.33942 1.34216 1.35243 1.36337 1.38092 1.38418 1.39173 1.40960 1.41583 1.42467 1.43739 1.44778 1.45247 1.47549 1.48525 1.49037 1.50986 1.51215 1.53275 1.54202 1.55479 1.57428 1.60661 1.61821 1.62618 1.63629 1.64132 1.65816 1.69567 1.70283 1.73167 1.73858 1.74373 1.77994 1.81170 1.83928 1.87311 1.98295 2.01201 2.01391 2.02100 2.03585 2.04814 2.06762 2.11329 2.14166 2.16452 2.20158 2.24281 2.27034 2.29326 2.30423 2.34937 2.37845 2.40081 2.42827 2.44518 2.49016 2.59960 2.62119 2.62484 2.64107 2.66913 2.70136 2.71372 2.72969 2.75194 2.76843 2.78734 2.80550 2.85083 2.89738 3.08017 3.08438 3.09143 3.10343 3.11773 3.12153 3.13627 3.15024 3.15988 3.16809 3.17731 3.20496 3.21743 3.27901 3.29513 3.30231 3.30785 3.31912 3.32894 3.35628 3.51003 3.51480 3.66800 3.68912 3.70207 3.72064 3.73181 3.78487 3.80544 3.80931 3.82142 3.84432 3.84759 3.85830 3.86842 3.87966 3.88598 3.90373 3.90993 3.92324 3.93299 3.93811 3.95308 3.96520 4.09064 4.21508 4.23675 4.36117 4.64869 4.65842 4.97308 4.99108 5.00121 5.00747 5.03590 5.05315 5.15987 5.29678 5.36212 5.37648 5.38962 5.40581 5.44022 5.55423 5.63202 5.63636 5.65419 5.66278 5.67725 5.74213 5.75156 6.31242 6.34351 6.39972 6.40862 6.41819 6.49289 6.54233 6.62685 6.66573 14.54753 49.86941 49.87595 49.88772 49.91105 49.92722 49.94850 49.95482 66.83852 66.84556 66.86471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753807 0.522606 0.532699 0.328567 -0.621402 0.305879 -0.795502 0.534366 0.291718 0.335089 -0.672462 0.317952 -0.710367 0.318451 0.400957 -0.709196 0.314115 0.421329 -0.703675 0.390661 0.331862 0.983713 -0.436675 -0.484216 -0.442666 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.835865 -0.023805 -0.460412 -0.025944 0.009042 0.026249 0.018849 0.983713 -0.436675 -0.484216 -0.442666 -0.00000 -8.26810734e-01 2.03190689e-02 8.08862026e-01 9.40175299e+01 -1.07499318e-01 9.36104578e+01 1.38220718e+00 2.72634017e-01 9.10582583e+01 -33.8568 -10.4023 -0.0012 -0.0009 -0.0007 14.4580 18.6834 34.1649 42.2870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4113,2.0028,1.2381;.869,1.2452,1.7579;1.0279,2.2418,.4521;-.1731,-2.7323,.7824;.4097,1.5508,-2.7776;-.2979,2.1708,-2.9956;-1.7032,.9789,.2082;-.4502,1.6189,.8431;-.0227,.842,-2.2703;-2.4874,1.1255,.7514;.58,-3.3458,.7285;.3698,-3.9334,-.0082;1.6403,.0898,2.4134;1.0234,-.4716,2.9015;1.8892,-.4318,1.6093;1.9244,2.5656,-.752;2.7171,2.0155,-.6967;1.4224,2.2246,-1.5326;2.176,-1.1656,.0546;1.733,-2.0246,.2265;1.5227,-.6823,-.4729;-1.5679,-.4029,-.1949;-2.7145,-.888,-.8524;-.4492,-.4831,-1.0865;-1.2945,-1.2619,.9169; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4113,2.0028,1.2381;.869,1.2452,1.7579;1.0279,2.2418,.4521;-.1731,-2.7323,.7824;.4097,1.5508,-2.7776;-.2979,2.1708,-2.9956;-1.7032,.9789,.2082;-.4502,1.6189,.8431;-.0227,.842,-2.2703;-2.4874,1.1255,.7514;.58,-3.3458,.7285;.3698,-3.9334,-.0082;1.6403,.0898,2.4134;1.0234,-.4716,2.9015;1.8892,-.4318,1.6093;1.9244,2.5656,-.752;2.7171,2.0155,-.6967;1.4224,2.2246,-1.5326;2.176,-1.1656,.0546;1.733,-2.0246,.2265;1.5227,-.6823,-.4729;-1.5679,-.4029,-.1949;-2.7145,-.888,-.8524;-.4492,-.4831,-1.0865;-1.2945,-1.2619,.9169; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 337 A 326 A 326 508 337 51 51 809.1314648929 25 25 25 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) -0.0258413566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026483 0.000000 1.027115 1.650321 0.000000 4.792787 4.225933 5.127694 0.000000 4.041006 4.568936 3.360142 5.599824 0.000000 4.295954 4.981408 3.694517 6.191074 0.965688 0.000000 2.565198 3.014745 3.018780 4.055100 3.702126 3.695896 0.000000 1.022549 1.648238 1.650939 4.360422 3.722025 3.881205 1.543605 0.000000 3.720787 4.145372 3.236406 4.702942 0.972908 1.538627 2.997580 3.237211 0.000000 3.067484 3.506144 3.700433 4.498840 4.585604 4.463967 0.965235 2.098157 3.909731 0.000000 5.375510 4.713918 5.612330 0.972873 6.024758 6.713569 4.917983 5.071735 5.185914 5.422369 0.000000 6.065814 5.494260 6.227220 1.537067 6.143907 6.828760 5.336213 5.676734 5.298712 5.859496 0.965448 0.000000 2.559595 1.536106 2.975377 3.729955 5.531274 6.110998 4.102701 3.028848 5.026728 4.568692 3.970683 4.864569 0.000000 3.043740 2.068577 3.655392 3.321641 6.059585 6.595749 4.097840 3.283051 5.437583 4.415852 3.630445 4.569250 0.966359 0.000000 2.872120 1.968553 3.037888 3.198338 5.036258 5.723761 4.105852 3.203859 4.508738 4.723955 3.313838 4.145632 0.990207 1.555944 0.000000 2.562434 3.025989 1.535659 5.900961 2.725307 3.182486 4.074100 3.013129 3.011111 4.878307 6.240460 6.723597 4.028604 4.835660 3.815840 0.000000 3.010012 3.167688 2.055358 5.751799 3.141681 3.794604 4.629490 3.544035 3.370372 5.475079 5.944928 6.432235 3.813251 4.690566 3.462990 0.966465 0.000000 2.957692 3.477496 2.023603 5.698755 1.740563 2.258875 3.788265 3.085029 2.131599 4.659534 6.070526 6.430620 4.491742 5.204778 4.140715 0.988781 1.555227 0.000000 3.814893 3.228244 3.617507 2.915932 4.303469 5.153178 4.435108 3.907906 3.777545 5.242329 2.784710 3.305607 2.725179 3.148778 1.742903 3.825628 3.313117 3.818446 0.000000 4.357767 3.712616 4.330123 2.107942 4.853730 5.666336 4.563832 4.292010 4.187333 5.292515 1.824048 2.357348 3.043273 3.173506 2.115078 4.697161 4.259457 4.609362 0.981627 0.000000 3.372328 3.019853 3.106579 2.941838 3.396585 4.221186 3.691848 3.304501 2.818197 4.566003 3.070243 3.480663 2.990105 3.417691 2.129015 3.284477 2.958850 3.095627 0.968846 1.528113 0.000000 3.429047 3.531060 3.761815 2.885604 3.794483 4.010121 1.445717 2.532667 2.871424 2.019131 3.758560 4.031685 4.163930 4.038252 3.899669 4.617174 4.945921 4.199420 3.828949 3.701848 3.115683 0.000000 4.743197 4.919954 5.050043 3.540116 4.406194 4.448585 2.373396 3.779748 3.499939 2.584176 4.403776 4.415906 5.530401 5.313875 5.240398 5.784160 6.160932 5.221568 4.981612 4.715515 4.259135 1.407935 0.000000 3.510514 3.579848 3.460319 2.937372 2.780979 3.272692 2.320767 2.853345 1.827342 3.181164 3.542385 3.706561 4.116191 4.251219 3.568992 3.878112 4.052170 3.321603 2.942691 2.976933 2.074721 1.432844 2.313114 0.000000 3.697492 3.416679 4.229093 1.854077 4.946125 5.299440 2.385469 3.002857 4.025174 2.673974 2.809234 3.280669 3.560804 3.152166 3.362178 5.272137 5.425674 5.053391 3.577269 3.197514 3.194384 1.431301 2.299232 2.309673 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5795,.6643,1.6681;-.9283,1.448,1.544;-2.2347,.6912,.8775;2.7163,.692,-.457;-2.2921,-1.4998,-1.6694;-2.6462,-2.2972,-1.2554;-.1853,-1.4689,1.3747;-1.0341,-.1964,1.5821;-1.3638,-1.4565,-1.3815;.1208,-1.8293,2.2162;2.9725,1.3741,-1.1016;3.3669,.8868,-1.8359;.0001,2.6265,1.2141;.8593,2.4851,1.6333;.1499,2.4653,.2487;-3.1833,.7001,-.3301;-2.9676,1.4651,-.8799;-2.9141,-.0891,-.8615;.2661,1.9512,-1.4126;1.2387,1.8232,-1.4471;-.0722,1.0477,-1.3242;.882,-1.3618,.4054;1.5481,-2.5849,.1988;.2983,-.9332,-.831;1.8548,-.3826,.7842; 0.6890385 0.5907021 0.4633752 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= 326 RedAO= T EigKep= 1.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072120271799 -860.072120272 1 8.572727946754e+02 -3.656972317819e+03 1.130511186139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT66.700S Tue Apr 25 06:18:26 2023 -24.65261 -24.64529 -24.64017 -19.17368 -19.13673 -19.13607 -19.13404 -19.13094 -19.12696 -19.12465 -6.85807 -1.20074 -1.15977 -1.15310 -1.07882 -1.03027 -1.02767 -1.01976 -1.01562 -1.01178 -1.00591 -0.58243 -0.57466 -0.57060 -0.54614 -0.54298 -0.54104 -0.54042 -0.52930 -0.52298 -0.50250 -0.49663 -0.44440 -0.43150 -0.42591 -0.42033 -0.41620 -0.41117 -0.41089 -0.40294 -0.39279 -0.38901 -0.38635 -0.37255 -0.36373 -0.33948 -0.33684 -0.33088 -0.32765 -0.32722 -0.32336 -0.00802 0.01902 0.02198 0.02729 0.06078 0.07297 0.07888 0.08801 0.09381 0.11804 0.12526 0.13050 0.13531 0.13776 0.14309 0.14965 0.15232 0.16361 0.16537 0.17710 0.18355 0.19252 0.19602 0.19718 0.20133 0.20780 0.21601 0.21889 0.23091 0.23246 0.24085 0.24380 0.24790 0.25736 0.26419 0.26984 0.27354 0.27801 0.28068 0.28484 0.29073 0.29980 0.30200 0.30278 0.31684 0.32250 0.32824 0.33613 0.34797 0.36167 0.36821 0.37904 0.39167 0.41267 0.42646 0.43505 0.44858 0.46160 0.48390 0.49379 0.49558 0.50525 0.51917 0.53003 0.54436 0.54869 0.56195 0.56761 0.58376 0.59089 0.59783 0.60771 0.61738 0.62268 0.65799 0.66705 0.67570 0.69987 0.70624 0.76191 0.91619 0.93977 0.95137 0.95660 0.96081 0.97981 0.98381 0.99800 1.00540 1.01079 1.01996 1.03564 1.04977 1.05636 1.05752 1.07749 1.08811 1.10129 1.10710 1.11553 1.12133 1.13972 1.19016 1.20831 1.22207 1.24929 1.25813 1.26582 1.27310 1.29460 1.31524 1.33488 1.33942 1.34216 1.35243 1.36337 1.38092 1.38418 1.39173 1.40960 1.41583 1.42467 1.43739 1.44778 1.45247 1.47549 1.48525 1.49037 1.50986 1.51215 1.53275 1.54202 1.55479 1.57428 1.60661 1.61821 1.62618 1.63629 1.64132 1.65816 1.69567 1.70283 1.73167 1.73858 1.74373 1.77994 1.81170 1.83928 1.87311 1.98295 2.01201 2.01391 2.02100 2.03585 2.04814 2.06762 2.11329 2.14166 2.16452 2.20158 2.24281 2.27034 2.29326 2.30423 2.34937 2.37845 2.40081 2.42827 2.44518 2.49016 2.59960 2.62119 2.62484 2.64107 2.66913 2.70136 2.71372 2.72969 2.75194 2.76843 2.78734 2.80550 2.85083 2.89738 3.08017 3.08438 3.09143 3.10343 3.11773 3.12153 3.13627 3.15024 3.15988 3.16809 3.17731 3.20496 3.21743 3.27901 3.29513 3.30231 3.30785 3.31912 3.32894 3.35628 3.51003 3.51480 3.66800 3.68912 3.70207 3.72064 3.73181 3.78487 3.80544 3.80931 3.82142 3.84432 3.84759 3.85830 3.86842 3.87966 3.88598 3.90373 3.90993 3.92324 3.93299 3.93811 3.95308 3.96520 4.09064 4.21508 4.23675 4.36117 4.64869 4.65842 4.97308 4.99108 5.00121 5.00747 5.03590 5.05315 5.15987 5.29678 5.36212 5.37648 5.38962 5.40581 5.44022 5.55423 5.63202 5.63636 5.65419 5.66278 5.67725 5.74213 5.75156 6.31242 6.34351 6.39972 6.40862 6.41819 6.49289 6.54233 6.62685 6.66573 14.54753 49.86941 49.87595 49.88772 49.91105 49.92722 49.94850 49.95482 66.83852 66.84556 66.86471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753807 0.522606 0.532699 0.328567 -0.621402 0.305879 -0.795502 0.534366 0.291718 0.335089 -0.672462 0.317952 -0.710367 0.318451 0.400957 -0.709196 0.314115 0.421329 -0.703675 0.390662 0.331862 0.983713 -0.436674 -0.484217 -0.442665 -0.00000 -2.1015 0.0516 2.0559 2.9404 -73.0598 -80.7664 -65.4511 6.6891 -1.6428 -1.4145 0.0326 -7.6739 7.6413 6.6891 -1.6428 -1.4145 20.8266 -27.4292 26.2699 -37.4572 -9.2718 -24.4829 31.4671 -10.6765 10.5295 12.4612 -1497.5222 -1239.0864 -594.2872 1.4006 -48.9037 68.7252 9.5977 -36.5321 -38.5595 -406.0139 -303.7311 -285.8340 -3.1929 45.9618 -2.8158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0721203 RMSD=1.597e-09 Dipole=-0.0466769,1.0788117,0.4150573 Quadrupole=-5.2169086,3.40995,1.8069586,-4.4018366,-4.3834015,0.3142833 PG=C01 [X(B1F3H14O7)] 0 0.4113358618 2.0028300037 1.2380583563 0 0.868989479 1.2452320198 1.7579299215 0 1.0278860692 2.2417867995 0.4521003572 0 -0.1731324136 -2.7323151481 0.7824259983 0 0.4096689912 1.5507582334 -2.777580861 0 -0.2978635415 2.170764454 -2.9956231709 0 -1.7031625089 0.9788930614 0.2081602528 0 -0.4501799327 1.6188731563 0.843121956 0 -0.0226634914 0.8420364162 -2.2702830659 0 -2.4874361492 1.1254815184 0.7513965851 0 0.5799875426 -3.3458122939 0.7284565645 0 0.3698478514 -3.9334380001 -0.0081760402 0 1.6402799559 0.0897577955 2.4133788568 0 1.0234349896 -0.4715612763 2.901510795 0 1.8891807896 -0.43176302 1.6092798701 0 1.9243636054 2.5655647237 -0.7519533498 0 2.7171056534 2.0155042485 -0.6967382879 0 1.4223688329 2.2245805809 -1.5326056116 0 2.1759854684 -1.1655938799 0.0546270608 0 1.7330292717 -2.024573894 0.2264843635 0 1.5227154948 -0.6822988337 -0.4729398725 0 -1.5679315459 -0.4029085553 -0.1948718494 0 -2.714491118 -0.8880484261 -0.8523827039 0 -0.4491696734 -0.4830705117 -1.0864920117 0 -1.294477204 -1.2619033853 0.9168713509 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4113,2.0028,1.2381;.869,1.2452,1.7579;1.0279,2.2418,.4521;-.1731,-2.7323,.7824;.4097,1.5508,-2.7776;-.2979,2.1708,-2.9956;-1.7032,.9789,.2082;-.4502,1.6189,.8431;-.0227,.842,-2.2703;-2.4874,1.1255,.7514;.58,-3.3458,.7285;.3698,-3.9334,-.0082;1.6403,.0898,2.4134;1.0234,-.4716,2.9015;1.8892,-.4318,1.6093;1.9244,2.5656,-.752;2.7171,2.0155,-.6967;1.4224,2.2246,-1.5326;2.176,-1.1656,.0546;1.733,-2.0246,.2265;1.5227,-.6823,-.4729;-1.5679,-.4029,-.1949;-2.7145,-.888,-.8524;-.4492,-.4831,-1.0865;-1.2945,-1.2619,.9169; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 337 A 326 A 326 508 337 51 51 809.1314648929 25 25 25 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) -0.0258413566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026483 0.000000 1.027115 1.650321 0.000000 4.792787 4.225933 5.127694 0.000000 4.041006 4.568936 3.360142 5.599824 0.000000 4.295954 4.981408 3.694517 6.191074 0.965688 0.000000 2.565198 3.014745 3.018780 4.055100 3.702126 3.695896 0.000000 1.022549 1.648238 1.650939 4.360422 3.722025 3.881205 1.543605 0.000000 3.720787 4.145372 3.236406 4.702942 0.972908 1.538627 2.997580 3.237211 0.000000 3.067484 3.506144 3.700433 4.498840 4.585604 4.463967 0.965235 2.098157 3.909731 0.000000 5.375510 4.713918 5.612330 0.972873 6.024758 6.713569 4.917983 5.071735 5.185914 5.422369 0.000000 6.065814 5.494260 6.227220 1.537067 6.143907 6.828760 5.336213 5.676734 5.298712 5.859496 0.965448 0.000000 2.559595 1.536106 2.975377 3.729955 5.531274 6.110998 4.102701 3.028848 5.026728 4.568692 3.970683 4.864569 0.000000 3.043740 2.068577 3.655392 3.321641 6.059585 6.595749 4.097840 3.283051 5.437583 4.415852 3.630445 4.569250 0.966359 0.000000 2.872120 1.968553 3.037888 3.198338 5.036258 5.723761 4.105852 3.203859 4.508738 4.723955 3.313838 4.145632 0.990207 1.555944 0.000000 2.562434 3.025989 1.535659 5.900961 2.725307 3.182486 4.074100 3.013129 3.011111 4.878307 6.240460 6.723597 4.028604 4.835660 3.815840 0.000000 3.010012 3.167688 2.055358 5.751799 3.141681 3.794604 4.629490 3.544035 3.370372 5.475079 5.944928 6.432235 3.813251 4.690566 3.462990 0.966465 0.000000 2.957692 3.477496 2.023603 5.698755 1.740563 2.258875 3.788265 3.085029 2.131599 4.659534 6.070526 6.430620 4.491742 5.204778 4.140715 0.988781 1.555227 0.000000 3.814893 3.228244 3.617507 2.915932 4.303469 5.153178 4.435108 3.907906 3.777545 5.242329 2.784710 3.305607 2.725179 3.148778 1.742903 3.825628 3.313117 3.818446 0.000000 4.357767 3.712616 4.330123 2.107942 4.853730 5.666336 4.563832 4.292010 4.187333 5.292515 1.824048 2.357348 3.043273 3.173506 2.115078 4.697161 4.259457 4.609362 0.981627 0.000000 3.372328 3.019853 3.106579 2.941838 3.396585 4.221186 3.691848 3.304501 2.818197 4.566003 3.070243 3.480663 2.990105 3.417691 2.129015 3.284477 2.958850 3.095627 0.968846 1.528113 0.000000 3.429047 3.531060 3.761815 2.885604 3.794483 4.010121 1.445717 2.532667 2.871424 2.019131 3.758560 4.031685 4.163930 4.038252 3.899669 4.617174 4.945921 4.199420 3.828949 3.701848 3.115683 0.000000 4.743197 4.919954 5.050043 3.540116 4.406194 4.448585 2.373396 3.779748 3.499939 2.584176 4.403776 4.415906 5.530401 5.313875 5.240398 5.784160 6.160932 5.221568 4.981612 4.715515 4.259135 1.407935 0.000000 3.510514 3.579848 3.460319 2.937372 2.780979 3.272692 2.320767 2.853345 1.827342 3.181164 3.542385 3.706561 4.116191 4.251219 3.568992 3.878112 4.052170 3.321603 2.942691 2.976933 2.074721 1.432844 2.313114 0.000000 3.697492 3.416679 4.229093 1.854077 4.946125 5.299440 2.385469 3.002857 4.025174 2.673974 2.809234 3.280669 3.560804 3.152166 3.362178 5.272137 5.425674 5.053391 3.577269 3.197514 3.194384 1.431301 2.299232 2.309673 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5795,.6643,1.6681;-.9283,1.448,1.544;-2.2347,.6912,.8775;2.7163,.692,-.457;-2.2921,-1.4998,-1.6694;-2.6462,-2.2972,-1.2554;-.1853,-1.4689,1.3747;-1.0341,-.1964,1.5821;-1.3638,-1.4565,-1.3815;.1208,-1.8293,2.2162;2.9725,1.3741,-1.1016;3.3669,.8868,-1.8359;.0001,2.6265,1.2141;.8593,2.4851,1.6333;.1499,2.4653,.2487;-3.1833,.7001,-.3301;-2.9676,1.4651,-.8799;-2.9141,-.0891,-.8615;.2661,1.9512,-1.4126;1.2387,1.8232,-1.4471;-.0722,1.0477,-1.3242;.882,-1.3618,.4054;1.5481,-2.5849,.1988;.2983,-.9332,-.831;1.8548,-.3826,.7842; 0.6890385 0.5907021 0.4633752 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= 326 RedAO= T EigKep= 1.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072120271799 -860.072120272 1 8.572727946754e+02 -3.656972317819e+03 1.130511186139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7556 159.86 0.0435 0.000 51 52 0.67661 51 53 0.11752 51 54 0.11489 -859.787108800 2 Singlet-A 7.8099 158.75 0.0367 0.000 49 52 0.56202 49 53 -0.10341 50 52 -0.37422 3 Singlet-A 7.8439 158.06 0.0619 0.000 49 52 0.36401 50 52 0.53962 50 53 0.22654 4 Singlet-A 7.9273 156.40 0.0443 0.000 48 52 0.64917 48 53 -0.17349 48 54 0.14069 5 Singlet-A 8.1284 152.53 0.0603 0.000 47 52 0.66651 47 55 0.11161 6 Singlet-A 8.2067 151.08 0.0465 0.000 46 52 0.66366 46 54 0.12509 47 53 -0.10047 7 Singlet-A 8.6230 143.78 0.0204 0.000 49 52 -0.13802 49 54 -0.14969 50 52 -0.14959 50 53 0.38575 50 55 -0.14630 51 53 0.47574 8 Singlet-A 8.6337 143.60 0.0043 0.000 49 52 0.10396 49 53 0.42465 49 54 0.39479 49 55 -0.15088 50 52 -0.11962 50 54 -0.21139 51 53 0.16389 9 Singlet-A 8.6689 143.02 0.0063 0.000 49 53 -0.20949 50 52 0.14984 50 53 -0.41521 50 55 0.10654 51 53 0.46018 10 Singlet-A 8.7333 141.97 0.0103 0.000 45 52 0.10900 49 53 0.46257 49 54 -0.39360 50 53 -0.23449 50 54 0.18601 11 Singlet-A 8.7489 141.71 0.0126 0.000 51 52 -0.14057 51 54 0.66487 12 Singlet-A 8.7905 141.04 0.0162 0.000 48 52 0.21315 48 53 0.56998 48 54 -0.25458 48 55 0.12325 13 Singlet-A 8.8170 140.62 0.0284 0.000 45 52 0.65563 51 55 0.12843 14 Singlet-A 8.8834 139.57 0.0078 0.000 45 52 -0.12126 50 53 0.10542 51 55 0.65318 15 Singlet-A 8.9179 139.03 0.0273 0.000 48 54 -0.18707 49 54 0.20712 49 55 -0.11511 50 54 0.57217 50 55 0.15911 16 Singlet-A 8.9242 138.93 0.0012 0.000 48 54 0.17384 49 54 0.28088 49 55 0.52116 50 54 0.16119 50 55 -0.23522 17 Singlet-A 8.9475 138.57 0.0033 0.000 48 53 0.22277 48 54 0.54154 48 55 0.10300 49 55 -0.20868 50 55 0.19397 18 Singlet-A 8.9747 138.15 0.0025 0.000 49 55 0.32839 50 53 0.17438 50 54 -0.11313 50 55 0.55648 19 Singlet-A 9.0233 137.40 0.0049 0.000 46 52 0.11500 46 53 -0.18885 47 53 0.57720 47 55 0.19910 51 55 -0.13525 20 Singlet-A 9.0510 136.98 0.0092 0.000 44 52 0.53746 46 53 -0.12846 46 54 0.17459 47 54 0.28977 48 53 0.10361 PT3247.800S Tue Apr 25 06:25:14 2023 -24.65261 -24.64529 -24.64017 -19.17368 -19.13673 -19.13607 -19.13404 -19.13094 -19.12696 -19.12465 -6.85807 -1.20074 -1.15977 -1.15310 -1.07882 -1.03027 -1.02767 -1.01976 -1.01562 -1.01178 -1.00591 -0.58243 -0.57466 -0.57060 -0.54614 -0.54298 -0.54104 -0.54042 -0.52930 -0.52298 -0.50250 -0.49663 -0.44440 -0.43150 -0.42591 -0.42033 -0.41620 -0.41117 -0.41089 -0.40294 -0.39279 -0.38901 -0.38635 -0.37255 -0.36373 -0.33948 -0.33684 -0.33088 -0.32765 -0.32722 -0.32336 -0.00802 0.01902 0.02198 0.02729 0.06078 0.07297 0.07888 0.08801 0.09381 0.11804 0.12526 0.13050 0.13531 0.13776 0.14309 0.14965 0.15232 0.16361 0.16537 0.17710 0.18355 0.19252 0.19602 0.19718 0.20133 0.20780 0.21601 0.21889 0.23091 0.23246 0.24085 0.24380 0.24790 0.25736 0.26419 0.26984 0.27354 0.27801 0.28068 0.28484 0.29073 0.29980 0.30200 0.30278 0.31684 0.32250 0.32824 0.33613 0.34797 0.36167 0.36821 0.37904 0.39167 0.41267 0.42646 0.43505 0.44858 0.46160 0.48390 0.49379 0.49558 0.50525 0.51917 0.53003 0.54436 0.54869 0.56195 0.56761 0.58376 0.59089 0.59783 0.60771 0.61738 0.62268 0.65799 0.66705 0.67570 0.69987 0.70624 0.76191 0.91619 0.93977 0.95137 0.95660 0.96081 0.97981 0.98381 0.99800 1.00540 1.01079 1.01996 1.03564 1.04977 1.05636 1.05752 1.07749 1.08811 1.10129 1.10710 1.11553 1.12133 1.13972 1.19016 1.20831 1.22207 1.24929 1.25813 1.26582 1.27310 1.29460 1.31524 1.33488 1.33942 1.34216 1.35243 1.36337 1.38092 1.38418 1.39173 1.40960 1.41583 1.42467 1.43739 1.44778 1.45247 1.47549 1.48525 1.49037 1.50986 1.51215 1.53275 1.54202 1.55479 1.57428 1.60661 1.61821 1.62618 1.63629 1.64132 1.65816 1.69567 1.70283 1.73167 1.73858 1.74373 1.77994 1.81170 1.83928 1.87311 1.98295 2.01201 2.01391 2.02100 2.03585 2.04814 2.06762 2.11329 2.14166 2.16452 2.20158 2.24281 2.27034 2.29326 2.30423 2.34937 2.37845 2.40081 2.42827 2.44518 2.49016 2.59960 2.62119 2.62484 2.64107 2.66913 2.70136 2.71372 2.72969 2.75194 2.76843 2.78734 2.80550 2.85083 2.89738 3.08017 3.08438 3.09143 3.10343 3.11773 3.12153 3.13627 3.15024 3.15988 3.16809 3.17731 3.20496 3.21743 3.27901 3.29513 3.30231 3.30785 3.31912 3.32894 3.35628 3.51003 3.51480 3.66800 3.68912 3.70207 3.72064 3.73181 3.78487 3.80544 3.80931 3.82142 3.84432 3.84759 3.85830 3.86842 3.87966 3.88598 3.90373 3.90993 3.92324 3.93299 3.93811 3.95308 3.96520 4.09064 4.21508 4.23675 4.36117 4.64869 4.65842 4.97308 4.99108 5.00121 5.00747 5.03590 5.05315 5.15987 5.29678 5.36212 5.37648 5.38962 5.40581 5.44022 5.55423 5.63202 5.63636 5.65419 5.66278 5.67725 5.74213 5.75156 6.31242 6.34351 6.39972 6.40862 6.41819 6.49289 6.54233 6.62685 6.66573 14.54753 49.86941 49.87595 49.88772 49.91105 49.92722 49.94850 49.95482 66.83852 66.84556 66.86471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.753807 0.522606 0.532699 0.328567 -0.621402 0.305879 -0.795502 0.534366 0.291718 0.335089 -0.672462 0.317952 -0.710367 0.318451 0.400957 -0.709196 0.314115 0.421329 -0.703675 0.390662 0.331862 0.983713 -0.436674 -0.484217 -0.442665 -0.00000 -2.1015 0.0516 2.0559 2.9404 -73.0598 -80.7664 -65.4511 6.6891 -1.6428 -1.4145 0.0326 -7.6739 7.6413 6.6891 -1.6428 -1.4145 20.8266 -27.4292 26.2699 -37.4572 -9.2718 -24.4829 31.4671 -10.6765 10.5295 12.4612 -1497.5222 -1239.0864 -594.2872 1.4006 -48.9037 68.7252 9.5977 -36.5321 -38.5595 -406.0139 -303.7311 -285.8340 -3.1929 45.9618 -2.8158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0721203 RMSD=1.597e-09 PG=C01 [X(B1F3H14O7)] 0 0.4113358618 2.0028300037 1.2380583563 0 0.868989479 1.2452320198 1.7579299215 0 1.0278860692 2.2417867995 0.4521003572 0 -0.1731324136 -2.7323151481 0.7824259983 0 0.4096689912 1.5507582334 -2.777580861 0 -0.2978635415 2.170764454 -2.9956231709 0 -1.7031625089 0.9788930614 0.2081602528 0 -0.4501799327 1.6188731563 0.843121956 0 -0.0226634914 0.8420364162 -2.2702830659 0 -2.4874361492 1.1254815184 0.7513965851 0 0.5799875426 -3.3458122939 0.7284565645 0 0.3698478514 -3.9334380001 -0.0081760402 0 1.6402799559 0.0897577955 2.4133788568 0 1.0234349896 -0.4715612763 2.901510795 0 1.8891807896 -0.43176302 1.6092798701 0 1.9243636054 2.5655647237 -0.7519533498 0 2.7171056534 2.0155042485 -0.6967382879 0 1.4223688329 2.2245805809 -1.5326056116 0 2.1759854684 -1.1655938799 0.0546270608 0 1.7330292717 -2.024573894 0.2264843635 0 1.5227154948 -0.6822988337 -0.4729398725 0 -1.5679315459 -0.4029085553 -0.1948718494 0 -2.714491118 -0.8880484261 -0.8523827039 0 -0.4491696734 -0.4830705117 -1.0864920117 0 -1.294477204 -1.2619033853 0.9168713509 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4113,2.0028,1.2381;.869,1.2452,1.7579;1.0279,2.2418,.4521;-.1731,-2.7323,.7824;.4097,1.5508,-2.7776;-.2979,2.1708,-2.9956;-1.7032,.9789,.2082;-.4502,1.6189,.8431;-.0227,.842,-2.2703;-2.4874,1.1255,.7514;.58,-3.3458,.7285;.3698,-3.9334,-.0082;1.6403,.0898,2.4134;1.0234,-.4716,2.9015;1.8892,-.4318,1.6093;1.9244,2.5656,-.752;2.7171,2.0155,-.6967;1.4224,2.2246,-1.5326;2.176,-1.1656,.0546;1.733,-2.0246,.2265;1.5227,-.6823,-.4729;-1.5679,-.4029,-.1949;-2.7145,-.888,-.8524;-.4492,-.4831,-1.0865;-1.2945,-1.2619,.9169; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 621 A 555 A 555 792 621 51 51 809.1314648929 25 25 25 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) -0.0258413566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026483 0.000000 1.027115 1.650321 0.000000 4.792787 4.225933 5.127694 0.000000 4.041006 4.568936 3.360142 5.599824 0.000000 4.295954 4.981408 3.694517 6.191074 0.965688 0.000000 2.565198 3.014745 3.018780 4.055100 3.702126 3.695896 0.000000 1.022549 1.648238 1.650939 4.360422 3.722025 3.881205 1.543605 0.000000 3.720787 4.145372 3.236406 4.702942 0.972908 1.538627 2.997580 3.237211 0.000000 3.067484 3.506144 3.700433 4.498840 4.585604 4.463967 0.965235 2.098157 3.909731 0.000000 5.375510 4.713918 5.612330 0.972873 6.024758 6.713569 4.917983 5.071735 5.185914 5.422369 0.000000 6.065814 5.494260 6.227220 1.537067 6.143907 6.828760 5.336213 5.676734 5.298712 5.859496 0.965448 0.000000 2.559595 1.536106 2.975377 3.729955 5.531274 6.110998 4.102701 3.028848 5.026728 4.568692 3.970683 4.864569 0.000000 3.043740 2.068577 3.655392 3.321641 6.059585 6.595749 4.097840 3.283051 5.437583 4.415852 3.630445 4.569250 0.966359 0.000000 2.872120 1.968553 3.037888 3.198338 5.036258 5.723761 4.105852 3.203859 4.508738 4.723955 3.313838 4.145632 0.990207 1.555944 0.000000 2.562434 3.025989 1.535659 5.900961 2.725307 3.182486 4.074100 3.013129 3.011111 4.878307 6.240460 6.723597 4.028604 4.835660 3.815840 0.000000 3.010012 3.167688 2.055358 5.751799 3.141681 3.794604 4.629490 3.544035 3.370372 5.475079 5.944928 6.432235 3.813251 4.690566 3.462990 0.966465 0.000000 2.957692 3.477496 2.023603 5.698755 1.740563 2.258875 3.788265 3.085029 2.131599 4.659534 6.070526 6.430620 4.491742 5.204778 4.140715 0.988781 1.555227 0.000000 3.814893 3.228244 3.617507 2.915932 4.303469 5.153178 4.435108 3.907906 3.777545 5.242329 2.784710 3.305607 2.725179 3.148778 1.742903 3.825628 3.313117 3.818446 0.000000 4.357767 3.712616 4.330123 2.107942 4.853730 5.666336 4.563832 4.292010 4.187333 5.292515 1.824048 2.357348 3.043273 3.173506 2.115078 4.697161 4.259457 4.609362 0.981627 0.000000 3.372328 3.019853 3.106579 2.941838 3.396585 4.221186 3.691848 3.304501 2.818197 4.566003 3.070243 3.480663 2.990105 3.417691 2.129015 3.284477 2.958850 3.095627 0.968846 1.528113 0.000000 3.429047 3.531060 3.761815 2.885604 3.794483 4.010121 1.445717 2.532667 2.871424 2.019131 3.758560 4.031685 4.163930 4.038252 3.899669 4.617174 4.945921 4.199420 3.828949 3.701848 3.115683 0.000000 4.743197 4.919954 5.050043 3.540116 4.406194 4.448585 2.373396 3.779748 3.499939 2.584176 4.403776 4.415906 5.530401 5.313875 5.240398 5.784160 6.160932 5.221568 4.981612 4.715515 4.259135 1.407935 0.000000 3.510514 3.579848 3.460319 2.937372 2.780979 3.272692 2.320767 2.853345 1.827342 3.181164 3.542385 3.706561 4.116191 4.251219 3.568992 3.878112 4.052170 3.321603 2.942691 2.976933 2.074721 1.432844 2.313114 0.000000 3.697492 3.416679 4.229093 1.854077 4.946125 5.299440 2.385469 3.002857 4.025174 2.673974 2.809234 3.280669 3.560804 3.152166 3.362178 5.272137 5.425674 5.053391 3.577269 3.197514 3.194384 1.431301 2.299232 2.309673 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5795,.6643,1.6681;-.9283,1.448,1.544;-2.2347,.6912,.8775;2.7163,.692,-.457;-2.2921,-1.4998,-1.6694;-2.6462,-2.2972,-1.2554;-.1853,-1.4689,1.3747;-1.0341,-.1964,1.5821;-1.3638,-1.4565,-1.3815;.1208,-1.8293,2.2162;2.9725,1.3741,-1.1016;3.3669,.8868,-1.8359;.0001,2.6265,1.2141;.8593,2.4851,1.6333;.1499,2.4653,.2487;-3.1833,.7001,-.3301;-2.9676,1.4651,-.8799;-2.9141,-.0891,-.8615;.2661,1.9512,-1.4126;1.2387,1.8232,-1.4471;-.0722,1.0477,-1.3242;.882,-1.3618,.4054;1.5481,-2.5849,.1988;.2983,-.9332,-.831;1.8548,-.3826,.7842; 0.6890385 0.5907021 0.4633752 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= 555 RedAO= T EigKep= 4.73D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 614 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077475589305 -860.112775426400 -0.035299837095 -860.112937625929 -0.000162199529 -860.113090347790 -0.000152721861 -860.113098896786 -0.000008548996 -860.113099778169 -0.000000881383 -860.113099796411 -0.000000018243 -860.113099804620 -0.000000008209 -860.113099804653 -0.000000000033 -860.113099805 9 8.571544241502e+02 -3.657292237612e+03 1.130908496924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1384.400S Tue Apr 25 06:28:08 2023 -24.65064 -24.64338 -24.63824 -19.17301 -19.13641 -19.13571 -19.13373 -19.13060 -19.12509 -19.12444 -6.84790 -1.19705 -1.15685 -1.15007 -1.07765 -1.02910 -1.02639 -1.01845 -1.01420 -1.00936 -1.00459 -0.57915 -0.57322 -0.56942 -0.54452 -0.54121 -0.53966 -0.53907 -0.52753 -0.52077 -0.49963 -0.49370 -0.44342 -0.43068 -0.42512 -0.41983 -0.41523 -0.41111 -0.41083 -0.40267 -0.39254 -0.38828 -0.38581 -0.37172 -0.36262 -0.33957 -0.33689 -0.33102 -0.32747 -0.32694 -0.32356 -0.00837 0.01830 0.02153 0.02661 0.05945 0.07085 0.07651 0.08563 0.09176 0.11559 0.12427 0.12742 0.13356 0.13537 0.13968 0.14766 0.14958 0.16096 0.16260 0.17448 0.18138 0.18877 0.19244 0.19424 0.19541 0.20440 0.21017 0.21444 0.22526 0.22840 0.23357 0.23932 0.23954 0.25039 0.25281 0.26141 0.26176 0.26740 0.27227 0.27556 0.27920 0.29079 0.29698 0.30029 0.30661 0.30802 0.31481 0.33006 0.33633 0.35033 0.35819 0.36213 0.38156 0.39156 0.39904 0.40346 0.42082 0.42871 0.44794 0.45599 0.47311 0.48240 0.48743 0.49275 0.50207 0.51452 0.52113 0.52632 0.53442 0.54112 0.54507 0.54946 0.56490 0.57387 0.58090 0.58469 0.59254 0.61029 0.61276 0.62482 0.62613 0.64875 0.65143 0.65818 0.66771 0.67610 0.69173 0.69734 0.70741 0.71394 0.72607 0.73288 0.75753 0.76652 0.76843 0.79704 0.80011 0.81392 0.83299 0.83820 0.85150 0.85768 0.87847 0.88266 0.89907 0.90085 0.90677 0.91974 0.92952 0.93797 0.94567 0.95194 0.95591 0.96478 0.98088 0.98583 0.99125 1.00756 1.01761 1.02086 1.02326 1.02915 1.04349 1.05376 1.05650 1.05977 1.07326 1.07822 1.08765 1.09041 1.10152 1.11069 1.11827 1.13489 1.13632 1.15963 1.16507 1.17419 1.18604 1.18709 1.19415 1.21378 1.21584 1.23212 1.23830 1.25608 1.25774 1.26889 1.28061 1.29049 1.29349 1.30987 1.32027 1.32954 1.33881 1.34912 1.35547 1.36095 1.36459 1.37026 1.38883 1.39525 1.40873 1.41842 1.42355 1.43783 1.44124 1.45420 1.46485 1.47200 1.47448 1.49195 1.50512 1.51111 1.51665 1.53155 1.53649 1.55196 1.57214 1.57696 1.58803 1.62354 1.63239 1.63376 1.64406 1.65322 1.66387 1.67202 1.67854 1.70766 1.72166 1.73371 1.75127 1.75966 1.78355 1.80173 1.82081 1.83680 1.84395 1.86530 1.87788 1.90920 1.92688 1.94964 1.98103 1.99473 2.00379 2.03886 2.05958 2.11336 2.13238 2.19945 2.20367 2.24401 2.27020 2.27360 2.29204 2.31454 2.32494 2.34110 2.36589 2.38106 2.51026 2.57896 2.60464 2.67099 2.69228 2.70446 2.71380 2.74312 2.74983 2.76631 2.77839 2.80166 2.80832 2.82337 2.85300 2.87124 2.89942 2.93455 2.96719 3.00361 3.01290 3.02055 3.11579 3.13686 3.15182 3.17937 3.19411 3.21269 3.21643 3.22876 3.24689 3.27726 3.29560 3.31080 3.32659 3.34244 3.35307 3.35959 3.38377 3.40293 3.41330 3.43300 3.44222 3.45163 3.46936 3.47586 3.48742 3.48958 3.49847 3.52109 3.52946 3.54398 3.57048 3.59110 3.61199 3.63438 3.65253 3.72439 3.76080 3.77202 3.82397 3.86055 3.89138 3.92000 3.96658 4.02229 4.03100 4.03659 4.04517 4.06372 4.07729 4.11283 4.12220 4.13390 4.14724 4.18679 4.20268 4.20564 4.23159 4.25150 4.29290 4.30380 4.32697 4.33345 4.34999 4.36291 4.45101 4.62510 4.62893 4.63252 4.64296 4.64804 4.66560 4.67066 4.67727 4.67963 4.69529 4.72053 4.73490 4.74990 4.78594 4.79915 4.82005 4.84872 4.85342 4.86275 4.87361 4.87980 4.89947 4.91172 4.93873 4.95811 4.96792 5.00572 5.01305 5.01672 5.02514 5.03388 5.03588 5.05235 5.07130 5.07468 5.09905 5.11725 5.13032 5.15870 5.16183 5.18401 5.19572 5.20591 5.20891 5.25900 5.28247 5.28731 5.29328 5.30244 5.30283 5.30861 5.33268 5.34164 5.35381 5.37799 5.37965 5.40175 5.41013 5.43556 5.44498 5.45548 5.46288 5.46903 5.47145 5.48825 5.53627 5.55269 5.56878 5.58493 5.59539 5.59831 5.61053 5.62084 5.63381 5.64300 5.64854 5.68063 5.70138 5.71674 5.75144 5.75708 5.80291 5.81204 5.84842 5.85915 5.88644 5.91486 5.94879 5.96593 6.12483 6.39195 6.46494 6.48348 6.51931 6.56388 6.60588 6.64848 6.65570 6.65583 6.67918 6.68966 6.71064 6.73488 6.75629 6.76840 6.77833 6.79455 6.86887 6.87302 6.92331 6.93639 6.94159 6.95713 6.98875 6.99558 7.00164 7.01781 7.03245 7.04023 7.07668 7.08359 7.11199 7.12026 7.14717 7.15746 7.21807 7.32874 7.36824 7.39255 7.44042 7.46232 7.65126 8.04279 8.07446 14.35732 14.37204 14.37778 14.38466 14.38897 14.39195 14.39893 14.40887 14.41041 14.41797 14.42230 14.42895 14.44387 14.44842 14.45596 14.45923 14.46617 14.47935 14.48888 14.50592 14.54634 14.66324 14.67067 14.67353 14.67678 14.68263 14.69732 14.86779 14.87514 14.98595 15.04480 15.04777 15.07621 15.07974 15.09477 16.01236 19.34399 19.35206 19.36432 19.37297 19.38528 19.39820 19.40955 19.43085 19.46847 19.48405 19.54235 19.56566 19.58492 19.63545 19.64084 50.00961 50.01079 50.02510 50.03693 50.05740 50.06825 50.16503 66.98675 67.06339 67.08633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.904960 0.621993 0.626004 0.393873 -0.710944 0.288138 -1.016193 0.662788 0.388520 0.296746 -0.718005 0.290146 -0.786028 0.284264 0.482411 -0.789245 0.291533 0.502241 -0.778161 0.431655 0.350505 1.218773 -0.528049 -0.461813 -0.436190 -0.00000 -2.3511 0.3815 2.0495 3.1422 -71.9645 -79.6065 -64.7147 6.6776 -1.6333 -1.3271 0.1308 -7.5113 7.3805 6.6776 -1.6333 -1.3271 17.2745 -23.6133 25.8354 -36.8349 -7.7852 -24.0436 29.9675 -9.7522 10.2361 11.5257 -1479.1987 -1226.0266 -589.0323 3.9654 -48.7745 67.9599 8.9756 -35.2141 -36.9297 -401.3164 -300.1756 -282.0629 -2.6142 44.1022 -2.4400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1130998 RMSD=7.224e-09 Dipole=0.095992,1.1442339,0.458045 Quadrupole=-5.2065789,3.4182814,1.7882975,-4.3217014,-4.2454338,0.2282344 PG=C01 [X(B1F3H14O7)] 0 0.4113358618 2.0028300037 1.2380583563 0 0.868989479 1.2452320198 1.7579299215 0 1.0278860692 2.2417867995 0.4521003572 0 -0.1731324136 -2.7323151481 0.7824259983 0 0.4096689912 1.5507582334 -2.777580861 0 -0.2978635415 2.170764454 -2.9956231709 0 -1.7031625089 0.9788930614 0.2081602528 0 -0.4501799327 1.6188731563 0.843121956 0 -0.0226634914 0.8420364162 -2.2702830659 0 -2.4874361492 1.1254815184 0.7513965851 0 0.5799875426 -3.3458122939 0.7284565645 0 0.3698478514 -3.9334380001 -0.0081760402 0 1.6402799559 0.0897577955 2.4133788568 0 1.0234349896 -0.4715612763 2.901510795 0 1.8891807896 -0.43176302 1.6092798701 0 1.9243636054 2.5655647237 -0.7519533498 0 2.7171056534 2.0155042485 -0.6967382879 0 1.4223688329 2.2245805809 -1.5326056116 0 2.1759854684 -1.1655938799 0.0546270608 0 1.7330292717 -2.024573894 0.2264843635 0 1.5227154948 -0.6822988337 -0.4729398725 0 -1.5679315459 -0.4029085553 -0.1948718494 0 -2.714491118 -0.8880484261 -0.8523827039 0 -0.4491696734 -0.4830705117 -1.0864920117 0 -1.294477204 -1.2619033853 0.9168713509