Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization basicity/ CONF59 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1841,-.2316,-.7308;-1.1193,-.3909,-1.2889;.4223,1.1218,-.4993;.2278,-.9365,.4716;1.1781,-.697,-1.6977;-2.4456,.3173,-.5167;2.5217,-.5055,-1.4117;2.9954,-1.1524,1.5737;-1.8653,2.9239,1.6723;-3.7137,-1.4024,1.8325;3.5586,-.3742,-1.1897;3.7719,.566,-1.2885;-3.1218,.8408,-.0273;-2.6407,1.7025,.2993;3.7109,-.6325,-.1943;-3.4328,.2888,.798;-1.896,2.9048,.7078;-.9868,2.7241,.4358;3.8807,-1.0403,1.2049;4.2663,-1.9248,1.2191;-3.8858,-.4637,1.9752;-4.8471,-.3931,2.0242;1.0481,-1.6134,-1.9734; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141938/Gau-17409.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141938/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF59 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4267 1.3936 1.3945 1.4627 1.6902 1.387 0.9658 0.9854 1.0684 0.9656 0.9652 0.9649 0.9691 1.0396 1.0395 1.0405 1.4722 1.4673 1.4688 0.966 0.965 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2399 108.0294 109.0688 110.019 107.6184 112.8196 119.4287 118.5589 113.526 108.6789 108.1561 108.092 107.8406 106.1904 108.4934 109.2051 108.0292 104.7854 104.1928 106.8771 104.7416 108.3595 108.9594 104.8469 108.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 4 18 8 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.1361 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 179.7016 177.0342 178.3482 180.8995 180.1916 179.1224 178.5027 178.1012 179.0899 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -51.618 68.0455 -168.9948 173.5252 -57.0813 55.1274 -175.4791 -66.4267 62.9668 34.8446 -80.5462 -72.8287 43.8432 155.8235 -87.5046 -9.9172 101.9525 106.8027 -141.3277 -116.2155 -5.4034 0.1883 111.0003 -22.5054 -136.0232 -137.9727 108.5095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 652.4295701902 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 62 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00195 0.00281 0.00468 0.00609 0.00978 0.01302 0.01764 0.02216 0.02254 0.02786 0.03336 0.03445 0.03639 0.03742 0.04424 0.04644 0.04945 0.05417 0.05745 0.06244 0.06425 0.06687 0.07231 0.07347 0.08199 0.09556 0.10700 0.11001 0.11376 0.11969 0.12328 0.13192 0.13841 0.14213 0.15368 0.15765 0.16013 0.16265 0.17119 0.18502 0.20366 0.22685 0.26092 0.33480 0.36042 0.37865 0.39327 0.41527 0.41757 0.45078 0.50155 0.50714 0.53767 0.54154 0.54436 0.54484 0.54608 0.54773 0.55608 0.68711 1.23890 1.97733 -8.76618812e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70226 2.67340 2.69214 2.73713 3.28078 2.71993 1.82570 1.86098 1.99636 1.84025 1.82741 1.82800 1.83410 1.95258 1.95472 1.94563 2.85784 2.86593 2.86717 1.83980 1.82711 1.82789 1.90795 1.87500 1.93801 1.89010 1.88839 1.96342 2.00643 1.97549 1.96198 1.91217 1.90092 1.83964 1.89890 1.84277 1.89604 1.91753 1.92836 1.83973 1.76661 1.76380 1.84554 1.95477 1.93929 1.83869 1.93494 2.87784 3.03315 3.03083 2.97252 3.15711 3.17311 3.14082 3.06028 3.09943 3.11322 -1.07448 0.97283 3.12652 -3.12334 -0.94527 1.06599 -3.03913 -1.02123 1.15683 0.33433 -1.66137 -1.69000 0.32681 2.41194 -1.85443 0.17543 2.10663 2.18187 -2.17011 -1.84441 0.08591 0.18731 2.11763 -0.13957 -2.18297 -2.15106 2.08873 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00058 0.00018 0.00071 -0.00094 -0.00420 0.01436 -0.00006 0.00015 -0.00514 0.00024 -0.00004 0.00001 0.00004 0.00319 -0.00044 -0.00011 0.00105 -0.01121 0.00071 -0.00009 0.00003 -0.00002 -0.00016 -0.00052 -0.00026 -0.00070 0.00083 0.00077 0.00425 0.00174 -0.00081 -0.00050 -0.00032 -0.00083 0.00070 -0.00071 -0.00053 0.00008 0.00351 0.00067 0.00089 0.00166 0.00059 0.00170 -0.00325 -0.00016 0.00079 0.00306 -0.00376 -0.00103 0.00066 -0.00016 0.00563 -0.00034 -0.00267 0.00279 0.00134 0.01193 0.01072 0.01117 0.00365 0.00372 0.00348 0.00355 0.00333 0.00340 -0.01067 -0.00992 -0.00151 -0.00194 -0.00063 -0.00107 0.00256 0.00510 0.00181 0.00436 -0.00407 -0.00165 -0.00481 -0.00239 0.00120 0.00321 0.00225 0.00426 -0.00057 -0.00029 -0.00072 0.00099 0.00439 -0.01468 0.00006 -0.00016 0.00526 -0.00024 0.00004 -0.00001 -0.00004 -0.00325 0.00047 0.00013 -0.00112 0.01147 -0.00079 0.00010 -0.00003 0.00002 0.00018 0.00050 0.00025 0.00074 -0.00081 -0.00082 -0.00421 -0.00166 0.00080 0.00043 0.00039 0.00085 -0.00068 0.00068 0.00051 -0.00002 -0.00349 -0.00064 -0.00091 -0.00178 -0.00060 -0.00165 0.00327 0.00015 -0.00074 -0.00310 0.00380 0.00113 -0.00074 0.00012 -0.00542 0.00019 0.00272 -0.00276 -0.00127 -0.01182 -0.01056 -0.01109 -0.00354 -0.00364 -0.00340 -0.00350 -0.00328 -0.00338 0.01066 0.00992 0.00130 0.00185 0.00044 0.00099 -0.00238 -0.00497 -0.00155 -0.00414 0.00394 0.00158 0.00467 0.00231 -0.00123 -0.00325 -0.00226 -0.00428 0.00001 -0.00011 -0.00001 0.00005 0.00019 -0.00032 0.00000 -0.00001 0.00012 -0.00000 0.00000 -0.00000 -0.00001 -0.00006 0.00003 0.00002 -0.00006 0.00027 -0.00008 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00004 0.00008 -0.00001 -0.00006 0.00008 0.00002 0.00002 -0.00003 -0.00002 0.00005 0.00003 0.00004 -0.00002 -0.00011 -0.00001 0.00005 0.00001 -0.00001 0.00005 -0.00004 0.00003 0.00010 -0.00008 -0.00004 0.00021 -0.00015 0.00005 0.00003 0.00007 0.00011 0.00016 0.00007 0.00011 0.00008 0.00008 0.00005 0.00005 0.00002 -0.00001 0.00001 -0.00021 -0.00010 -0.00019 -0.00007 0.00018 0.00012 0.00027 0.00021 -0.00012 -0.00007 -0.00013 -0.00008 -0.00003 -0.00005 -0.00001 -0.00002 2.70227 2.67329 2.69213 2.73718 3.28096 2.71961 1.82571 1.86097 1.99648 1.84025 1.82742 1.82800 1.83410 1.95252 1.95475 1.94565 2.85777 2.86619 2.86709 1.83981 1.82711 1.82789 1.90797 1.87499 1.93799 1.89014 1.88841 1.96337 2.00647 1.97557 1.96197 1.91211 1.90099 1.83966 1.89892 1.84274 1.89601 1.91759 1.92838 1.83977 1.76658 1.76369 1.84553 1.95482 1.93931 1.83868 1.93500 2.87779 3.03318 3.03093 2.97244 3.15707 3.17332 3.14067 3.06033 3.09947 3.11330 -1.07438 0.97299 3.12659 -3.12323 -0.94519 1.06607 -3.03908 -1.02119 1.15685 0.33432 -1.66136 -1.69022 0.32671 2.41175 -1.85451 0.17561 2.10676 2.18214 -2.16990 -1.84453 0.08584 0.18718 2.11755 -0.13960 -2.18302 -2.15106 2.08871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.000821 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.066752e-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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.43 1.4147 1.4246 1.4484 1.7361 1.4393 0.9661 0.9848 1.0564 0.9738 0.967 0.9673 0.9706 1.0333 1.0344 1.0296 1.5123 1.5166 1.5172 0.9736 0.9669 0.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3176 107.4298 111.0396 108.2946 108.1967 112.4959 114.9597 113.1872 112.4132 109.5595 108.9146 105.4035 108.7987 105.5831 108.6349 109.8666 110.4867 105.4085 101.2191 101.0581 105.7419 112.0002 111.1133 105.3495 110.864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 8 1 1 4 18 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7868 173.6539 170.313 180.889 181.8058 179.9557 175.3411 177.5844 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -61.5633 55.7393 179.1366 -178.9542 -54.1601 61.0765 -174.1294 -58.5124 66.2817 19.1557 -95.1895 -96.83 18.7248 138.1941 -106.2511 10.0512 120.7012 125.0118 -124.3382 -105.6769 4.9224 10.732 121.3313 -7.9968 -125.0751 -123.2464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193283672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1841,-.2316,-.7308;-1.1193,-.3909,-1.2889;.4223,1.1218,-.4993;.2278,-.9365,.4716;1.1781,-.697,-1.6977;-2.4456,.3173,-.5167;2.5217,-.5055,-1.4117;2.9954,-1.1524,1.5737;-1.8653,2.9239,1.6723;-3.7137,-1.4024,1.8325;3.5586,-.3742,-1.1897;3.7719,.566,-1.2885;-3.1218,.8408,-.0273;-2.6407,1.7025,.2993;3.7108,-.6325,-.1943;-3.4328,.2888,.798;-1.896,2.9048,.7078;-.9868,2.7241,.4358;3.8807,-1.0403,1.2049;4.2663,-1.9248,1.2191;-3.8858,-.4637,1.9752;-4.8471,-.3931,2.0242;1.0481,-1.6134,-1.9734; 0.000000 1.426727 0.000000 1.393586 2.299563 0.000000 1.394514 2.282935 2.284143 0.000000 1.462695 2.353422 2.305537 2.380399 0.000000 2.694846 1.690237 2.978598 3.113782 3.943904 0.000000 2.450136 3.644862 2.808600 2.999123 1.387042 5.113900 0.000000 3.749940 5.069997 4.011264 2.986771 3.769875 6.011127 3.091159 0.000000 4.464563 4.507012 3.632698 4.552560 5.807771 3.452949 6.365361 6.344473 0.000000 4.809824 4.183059 5.377312 4.195787 6.073700 3.175593 7.085917 6.718753 4.707337 0.000000 3.408529 4.678909 3.542762 3.764345 2.455390 6.081182 1.068419 2.925604 6.963290 7.942123 0.000000 3.717438 4.983844 3.485916 4.232723 2.913816 6.270092 1.651067 3.427484 6.789998 8.345612 0.969127 0.000000 3.546019 2.668190 3.586417 3.824652 4.862576 0.985401 5.964815 6.629965 2.967552 2.973443 6.888791 7.013514 0.000000 3.575113 3.036348 3.218213 3.901614 4.932429 1.619478 5.869712 6.445176 1.994565 3.625256 6.705309 6.703295 1.039465 0.000000 3.589795 4.958478 3.739712 3.559159 2.946045 6.237588 1.706480 1.976877 6.872127 7.734669 1.039573 1.623958 6.991728 6.785167 0.000000 3.961107 3.189058 4.151962 3.874040 5.334898 1.644408 6.400829 6.633298 3.188260 2.002310 7.298664 7.505874 1.040490 1.695483 7.270888 0.000000 4.029084 3.930887 3.163931 4.395707 5.311258 2.914953 5.969790 6.413731 0.965160 4.808481 6.641132 6.448234 2.510600 1.472154 6.690510 3.035404 0.000000 3.386474 3.563042 2.329643 3.857040 4.576303 2.971204 5.114014 5.672708 1.529911 5.139536 5.736051 5.502331 2.884335 1.948801 5.807908 3.470570 0.966029 0.000000 4.250423 5.625004 4.420416 3.727227 3.980855 6.695423 2.996580 0.965550 6.996460 7.628890 2.506363 2.968028 7.354762 7.132485 1.467347 7.444445 7.012933 6.201213 0.000000 4.830488 6.135751 5.197258 4.224339 4.421785 7.286233 3.461058 1.528945 7.830233 8.020602 2.950857 3.568799 7.986673 7.855614 1.994069 8.022104 7.846050 7.058407 0.964988 0.000000 4.892889 4.279456 5.215023 4.405204 6.259992 2.982270 7.247690 6.927175 3.955992 0.964924 8.089692 8.387583 2.509098 3.008561 7.902157 1.468756 4.112528 4.575588 7.825833 8.316423 0.000000 5.738355 4.987326 6.035647 5.334791 7.088533 3.567642 8.131240 7.891990 4.474069 1.529646 8.999130 9.283309 2.950879 3.497844 8.844043 1.992125 4.617201 5.209775 8.789982 9.276199 0.965133 0.000000 2.049363 2.580815 3.169547 2.666287 0.965755 4.249155 1.927326 4.072621 6.508944 6.099563 2.907249 3.554947 5.215293 5.455986 3.349235 5.601627 6.022533 5.362749 4.295765 4.543736 6.423138 7.226547 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4459,-.2253,-.6317;.6659,-.3914,-1.5103;-.3319,-1.1233,.4279;-.4252,1.084,-.1522;-1.6772,-.5459,-1.3532;2.234,-.3633,-.88;-2.8699,-.5816,-.6461;-2.9239,1.8065,1.3159;2.6541,-.9784,2.4917;3.4951,2.5303,-.5318;-3.7937,-.5958,-.1095;-3.8076,-1.3891,.4469;3.0869,-.4116,-.3889;2.8764,-.886,.5117;-3.8158,.2333,.5172;3.4127,.5578,-.1971;2.5038,-1.5824,1.754;1.5433,-1.6689,1.6981;-3.8143,1.4354,1.3587;-4.3772,2.0991,.9417;3.8939,1.9144,.0949;4.8394,1.9445,-.0965;-1.806,-.0161,-2.1503; 1.2609546 0.3773218 0.3666016 -24.65502 -24.64634 -24.64281 -19.18698 -19.18451 -19.16015 -19.16009 -19.15831 -19.13556 -6.85822 -1.20793 -1.16482 -1.15889 -1.09080 -1.09024 -1.05036 -1.04768 -1.04273 -1.02036 -0.59748 -0.58589 -0.58490 -0.58129 -0.57666 -0.55931 -0.55903 -0.55750 -0.53647 -0.50941 -0.50427 -0.45717 -0.44917 -0.43018 -0.42908 -0.42376 -0.41756 -0.40994 -0.40628 -0.39588 -0.39200 -0.37491 -0.36986 -0.35883 -0.35602 -0.35118 -0.33584 -0.01065 0.00713 0.02143 0.02468 0.05112 0.06688 0.07307 0.08883 0.10685 0.11461 0.12380 0.12546 0.13004 0.13433 0.13909 0.14473 0.15024 0.16043 0.16268 0.16937 0.17690 0.18104 0.18551 0.18837 0.19444 0.20418 0.21009 0.21435 0.22248 0.22707 0.23548 0.24350 0.25274 0.25754 0.26552 0.27325 0.27871 0.28586 0.28769 0.29294 0.29985 0.31412 0.32244 0.33356 0.34310 0.34820 0.35424 0.35667 0.37079 0.37625 0.39020 0.42261 0.43833 0.44705 0.47385 0.48376 0.48513 0.49135 0.49720 0.50156 0.51780 0.52774 0.53122 0.53814 0.54131 0.55761 0.58471 0.60119 0.60714 0.61013 0.63039 0.64877 0.66752 0.74549 0.88316 0.90982 0.91719 0.92291 0.93671 0.94727 0.95380 0.97820 0.98175 0.99310 0.99630 1.00407 1.01038 1.02053 1.03379 1.04477 1.06822 1.08849 1.09196 1.15192 1.16474 1.17902 1.21354 1.21693 1.24952 1.25451 1.27307 1.28568 1.30221 1.31327 1.33742 1.35195 1.35711 1.37771 1.39175 1.40043 1.40841 1.41700 1.42110 1.43538 1.44348 1.45112 1.45969 1.48089 1.49105 1.52648 1.54153 1.56577 1.57915 1.59759 1.61813 1.63028 1.64168 1.64948 1.65851 1.67754 1.72522 1.75261 1.81207 1.82446 1.84407 1.88154 1.90683 1.94208 1.96298 1.96977 1.98127 2.00010 2.01815 2.02314 2.03161 2.03685 2.07906 2.12001 2.14771 2.23111 2.25036 2.28796 2.32220 2.33077 2.34763 2.39346 2.45821 2.55811 2.56344 2.58026 2.59182 2.61720 2.62528 2.65278 2.67510 2.72359 2.76585 2.78576 2.82162 2.83376 3.09950 3.10412 3.10904 3.13058 3.15777 3.16976 3.17330 3.19195 3.25363 3.26535 3.26808 3.28431 3.28500 3.28992 3.29329 3.30440 3.48183 3.49318 3.49730 3.63184 3.67339 3.68845 3.77058 3.78773 3.79766 3.80848 3.82402 3.82688 3.83556 3.85314 3.85488 3.86239 3.86556 3.87723 3.88500 3.91150 3.92403 3.96360 3.97978 4.09636 4.23565 4.26073 4.38224 4.64156 4.66400 4.93588 4.93971 4.95930 5.00627 5.09571 5.12325 5.25309 5.32287 5.35523 5.38835 5.52197 5.57895 5.58064 5.58657 5.68630 5.71926 5.80115 5.85425 6.28574 6.28866 6.36267 6.40297 6.42739 6.48366 6.53043 6.57874 6.62622 14.55735 49.83766 49.83924 49.86601 49.88293 49.89406 49.92891 66.82648 66.83546 66.83910 1-A. -0.1366 5.7768 1.8742 6.0747 18.4876 -46.0375 -51.0262 9.9700 -0.7268 -7.2281 44.6796 -19.8454 -24.8342 9.9700 -0.7268 -7.2281 37.5607 46.1409 9.0713 -16.6531 110.3385 3.6458 14.2308 2.0122 -2.8237 -14.6204 -1183.9122 -412.0210 -352.6567 243.1853 -114.3947 55.8415 -6.0325 100.5474 -34.2216 -210.7976 -471.9038 -159.5451 -69.0785 -92.1835 4.7440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,-.162,-1.0499;-1.1545,-.3264,-1.5136;.4916,1.2177,-.9745;.2554,-.7072,.2645;1.1313,-.7836,-1.9567;-2.3736,.3623,-.4872;2.498,-.6662,-1.5209;1.8577,-.3029,1.2225;-.713,2.0937,1.9839;-3.7242,-1.6229,1.6886;3.4597,-.5674,-1.0951;3.9085,.19,-1.5036;-2.8605,.8813,.1935;-2.152,1.4896,.6385;3.2975,-.3592,-.0961;-3.2484,.2291,.8893;-1.0155,2.3699,1.1079;-.3065,2.1071,.4946;2.8054,-.0986,1.3145;3.1529,-.7445,1.9445;-3.8287,-.6955,1.943;-4.7823,-.5605,2.0324;.9238,-1.7122,-2.1242; 0.000000 1.429975 0.000000 1.414703 2.320482 0.000000 1.424621 2.301042 2.301351 0.000000 1.448424 2.372750 2.319288 2.388830 0.000000 2.674721 1.736112 3.029586 2.936088 3.969415 0.000000 2.410660 3.668271 2.805926 2.866796 1.439325 5.085129 0.000000 2.823277 4.069411 3.000817 1.910067 3.296312 4.611817 2.840448 0.000000 3.886471 4.276090 3.312170 3.426295 5.216164 3.444091 5.496473 3.596079 0.000000 4.994028 4.305631 5.738816 4.324808 6.129234 3.240249 7.066248 5.754759 4.792542 0.000000 3.296898 4.639449 3.465703 3.483615 2.492173 5.938135 1.056429 2.829767 5.828675 7.776357 0.000000 3.764335 5.089231 3.607068 4.156421 2.977597 6.366050 1.650085 3.446753 6.094619 8.469604 0.970566 0.000000 3.453848 2.698777 3.565655 3.498219 4.830035 0.984790 5.835016 4.972149 3.047518 3.041786 6.610951 7.012610 0.000000 3.324929 2.987429 3.108774 3.280484 4.762589 1.608439 5.561753 4.430739 2.060551 3.641694 6.223219 6.557961 1.034392 0.000000 3.258308 4.672344 3.336339 3.083074 2.886946 5.730142 1.662391 1.953174 5.140730 7.354350 1.033262 1.629709 6.288372 5.801273 0.000000 3.965329 3.235313 4.294056 3.680234 5.320398 1.636405 6.295400 5.144552 3.332230 2.072467 7.040721 7.546425 1.029583 1.689332 6.645777 0.000000 3.537787 3.763276 2.816982 3.434456 4.893369 2.901611 5.336047 3.925830 0.967026 4.859759 5.788699 5.984756 2.540901 1.512302 5.244010 3.101149 0.000000 2.789110 3.267115 1.893746 2.879056 4.053649 2.877642 4.429298 3.319842 1.543792 5.197965 4.885171 5.043219 2.848835 1.951367 4.406853 3.512465 0.973579 0.000000 3.527679 4.871465 3.510823 2.824031 3.738010 5.502741 2.908000 0.973819 4.199191 6.715567 2.540523 3.040082 5.858249 5.249285 1.516583 6.077570 4.553619 3.901439 0.000000 4.253902 5.539630 4.410603 3.349505 4.394058 6.138430 3.527629 1.547270 4.796088 6.937728 3.060145 3.651527 6.470749 5.902462 2.081696 6.560398 5.270239 4.711847 0.966865 0.000000 5.037652 4.385928 5.553160 4.415643 6.310047 3.023648 7.212985 5.745309 4.182067 0.967337 7.897351 8.516303 2.546528 3.047574 7.419857 1.517241 4.243678 4.728455 6.690481 6.981821 0.000000 5.862229 5.078452 6.325969 5.340997 7.136749 3.605847 8.101896 6.694196 4.858702 1.538416 8.815508 9.412580 3.025541 3.614438 8.357931 2.069544 4.861186 5.432627 7.635579 7.937888 0.967276 0.000000 2.024456 2.571526 3.176971 2.676353 0.966121 4.225688 1.983968 3.749488 5.834481 6.012455 2.966555 3.593270 5.139988 5.229260 3.402683 5.500708 5.556235 4.791566 4.238990 4.739174 6.337435 7.152958 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5553,-.867,.1032;.5715,-1.747,.1278;-.6707,-.2194,1.3557;-.3025,.1224,-.8901;-1.7811,-1.5984,-.1424;2.1017,-.9708,.3926;-2.944,-.7522,-.2003;-1.5082,1.6037,-.8758;1.4201,2.3346,1.0793;3.7924,-.1648,-2.2514;-3.7264,-.0458,-.2703;-4.1872,-.0012,.5827;2.8173,-.3354,.6248;2.3375,.4904,1.0221;-3.2627,.8607,-.446;3.3142,-.0703,-.2371;1.4873,1.5653,1.6614;.6078,1.1481,1.6413;-2.3613,2.0482,-.7241;-2.5825,2.4832,-1.5588;4.0669,.3558,-1.4837;5.0149,.1897,-1.3874;-1.7339,-2.1384,-.9421; 1.2520719 0.4662802 0.4348506 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.32D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 23 MxSgA2= 23. 1 -5.37564354e-02 2.27275728e+00 7.37361540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004667895 -0.002574979 -0.006702461 -0.007774127 -0.001228410 -0.003037755 0.000797522 0.010198863 0.002447913 0.000911237 -0.004895455 0.007758821 0.000537519 -0.001403482 -0.001447051 0.000548496 -0.000095206 -0.000210365 -0.001430819 0.000294983 0.000006829 -0.002672394 0.000230606 0.001794718 -0.000363890 0.000853404 0.002725053 0.001328965 -0.002933590 0.000099987 0.001843956 0.000724198 0.000652596 0.000651874 0.000731792 -0.001107623 -0.000584888 -0.000194278 0.000069842 -0.001685205 -0.001945998 -0.000464201 0.000014681 0.000312737 -0.001914619 0.001423758 0.001443106 -0.002854162 -0.000395837 0.001996377 -0.000184939 0.003779190 -0.001078326 -0.002052948 0.000449388 0.001010479 0.000980570 0.002196386 -0.002354662 0.000454411 -0.000134616 0.000581499 0.001301131 -0.002807101 0.000427325 0.001164936 -0.001301988 -0.000100983 0.000519317 0.010198863 0.002570475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017255829214 -784.017324415565 -0.000068586351 -784.017324091438 0.000000324127 -784.017325557431 -0.000001465992 -784.017325575233 -0.000000017802 -784.017325575447 -0.000000000214 -784.017325575927 -0.000000000481 -784.017325576 7 7.814067647489e+02 -3.204804008998e+03 9.597389519921e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26196.900S Wed Jun 28 21:06:40 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.011686 -0.472454 -0.457907 -0.442101 -0.833207 0.382725 0.610610 0.337983 0.331204 0.344374 -0.658392 0.362607 -0.681319 0.540701 0.548322 0.570092 -0.611922 0.347001 -0.615815 0.340728 -0.640287 0.348881 0.336490 1.00000 -24.65991 -24.65568 -24.65223 -19.19669 -19.19368 -19.15736 -19.15232 -19.15181 -19.13997 -6.86866 -1.21113 -1.16970 -1.16410 -1.09793 -1.09655 -1.04411 -1.03913 -1.03741 -1.02562 -0.59971 -0.59573 -0.59022 -0.58272 -0.58152 -0.55970 -0.55639 -0.55278 -0.53672 -0.51304 -0.50763 -0.45963 -0.44760 -0.43521 -0.43007 -0.42748 -0.41734 -0.41209 -0.40956 -0.39907 -0.39802 -0.38257 -0.37658 -0.35643 -0.35134 -0.34796 -0.34140 -0.01075 0.01071 0.01932 0.03009 0.04945 0.06674 0.08495 0.09302 0.10910 0.11455 0.11990 0.12589 0.13084 0.13869 0.14338 0.15224 0.15907 0.15962 0.16223 0.17393 0.17642 0.18461 0.18671 0.19204 0.20317 0.20942 0.21592 0.21887 0.22544 0.23161 0.24500 0.25193 0.25812 0.26170 0.26625 0.26717 0.27748 0.28118 0.28514 0.29735 0.30366 0.31503 0.32061 0.32829 0.33815 0.34448 0.34671 0.36781 0.37345 0.38835 0.42075 0.42750 0.45277 0.46146 0.47161 0.48716 0.48972 0.49757 0.50251 0.51289 0.52124 0.52191 0.52675 0.53778 0.55653 0.55937 0.56350 0.58356 0.59323 0.63086 0.63988 0.65898 0.67579 0.74255 0.88657 0.91883 0.92540 0.93286 0.94024 0.95020 0.95705 0.96913 0.98470 0.98985 1.00293 1.00829 1.02038 1.03866 1.05204 1.05714 1.06513 1.09280 1.09632 1.15913 1.16895 1.18667 1.20477 1.21996 1.23870 1.26084 1.27266 1.29276 1.29689 1.30276 1.33378 1.34899 1.36906 1.37189 1.39000 1.39968 1.40361 1.41529 1.42217 1.42974 1.43816 1.45823 1.46208 1.48060 1.49577 1.50400 1.56912 1.58023 1.58661 1.60450 1.61263 1.61458 1.63815 1.66095 1.68152 1.72782 1.73135 1.76988 1.79255 1.81727 1.85108 1.87169 1.91681 1.93684 1.96258 1.96848 1.98356 2.00497 2.01971 2.04151 2.05533 2.10480 2.15953 2.17992 2.18658 2.20993 2.24988 2.28051 2.29844 2.36832 2.37365 2.40428 2.45944 2.55589 2.56225 2.56438 2.60077 2.64744 2.67695 2.69071 2.70725 2.71038 2.75647 2.77564 2.80089 2.82899 3.10615 3.10852 3.11442 3.11912 3.13265 3.13388 3.18659 3.19177 3.21382 3.25286 3.25711 3.27940 3.28221 3.29158 3.31200 3.32315 3.46879 3.49862 3.50754 3.65185 3.67725 3.68846 3.76642 3.78919 3.79992 3.80955 3.81562 3.83104 3.83167 3.84638 3.85449 3.85630 3.86494 3.87447 3.87971 3.90546 3.91277 3.94396 3.95300 4.08583 4.20267 4.23006 4.35636 4.63363 4.65045 4.94413 4.95587 4.96676 5.01247 5.10128 5.10840 5.25503 5.32881 5.35136 5.37587 5.51558 5.58026 5.59882 5.60712 5.65196 5.67233 5.75155 5.76407 6.28439 6.34083 6.37305 6.43321 6.44406 6.51883 6.57184 6.58427 6.62080 14.53228 49.83204 49.83401 49.86835 49.87655 49.89345 49.93276 66.82204 66.83291 66.84657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.931155 -0.438837 -0.440078 -0.421163 -0.775717 0.378965 0.558186 0.341312 0.321190 0.343561 -0.584771 0.370775 -0.650769 0.537118 0.522152 0.577986 -0.626058 0.334554 -0.654726 0.344400 -0.652868 0.348359 0.335272 1.00000 1.85901890e-01 1.01259451e+00 -2.49848691e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4725 2.5738 -6.3505 6.8685 11.1878 -51.8426 -53.4705 -5.2704 -11.0949 0.9898 42.5629 -20.4675 -22.0954 -5.2704 -11.0949 0.9898 72.0025 21.1141 -39.3505 -13.5919 -1.5395 -60.0237 4.5547 -2.1498 -23.7976 17.6460 -635.8133 -493.2183 -356.0967 -103.4556 -387.5772 2.6808 -10.2824 -70.4681 -22.3945 -397.7356 -263.1200 -131.0083 5.6358 58.7587 -57.6189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0173256 5.07E-9 1.229E-5 29.449178,-17.2015189,-12.2476591,3.7905984,-12.8192434,-0.2371995 C01 [X(B1F3H13O6)] 0.1443536 -1.9425068 1.8730118 0.000000961 0.000038866 -0.000019803 -0.000008199 0.000014190 0.000004098 -0.000005248 -0.000005266 0.000010457 -0.000003888 -0.000012014 0.000006744 0.000002202 0.000019119 -0.000006090 0.000003804 0.000018286 0.000003690 -0.000018973 -0.000003408 -0.000011550 -0.000006065 -0.000020429 -0.000011313 0.000014615 -0.000009920 0.000019939 -0.000003589 -0.000002491 -0.000011830 0.000007327 0.000000352 -0.000007284 -0.000000368 -0.000004405 -0.000005301 -0.000008031 0.000011425 0.000010558 0.000013874 0.000015063 0.000013387 -0.000008132 -0.000011297 -0.000022286 0.000002557 -0.000007487 0.000012052 0.000003052 -0.000013219 0.000021231 0.000014028 -0.000004070 0.000014279 0.000012731 -0.000022389 0.000002166 -0.000003633 -0.000026214 -0.000009316 -0.000000059 0.000012711 -0.000002348 -0.000001134 0.000000285 0.000004826 -0.000007832 0.000012312 -0.000016306 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,-.162,-1.0499;-1.1545,-.3264,-1.5136;.4916,1.2177,-.9745;.2554,-.7072,.2645;1.1313,-.7836,-1.9567;-2.3736,.3623,-.4872;2.498,-.6662,-1.5209;1.8577,-.3029,1.2225;-.713,2.0937,1.9839;-3.7242,-1.6229,1.6886;3.4597,-.5674,-1.0951;3.9085,.19,-1.5036;-2.8605,.8813,.1935;-2.152,1.4896,.6385;3.2975,-.3592,-.0961;-3.2484,.2291,.8893;-1.0155,2.3699,1.1079;-.3065,2.1071,.4946;2.8054,-.0986,1.3145;3.1529,-.7445,1.9445;-3.8287,-.6955,1.943;-4.7823,-.5605,2.0324;.9238,-1.7122,-2.1242; Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization basicity/ CONF59 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,-.162,-1.0499;-1.1545,-.3264,-1.5136;.4916,1.2177,-.9745;.2554,-.7072,.2645;1.1313,-.7836,-1.9567;-2.3736,.3623,-.4872;2.498,-.6662,-1.5209;1.8577,-.3029,1.2225;-.713,2.0937,1.9839;-3.7242,-1.6229,1.6886;3.4597,-.5674,-1.0951;3.9085,.19,-1.5036;-2.8605,.8813,.1935;-2.152,1.4896,.6385;3.2975,-.3592,-.0961;-3.2484,.2291,.8893;-1.0155,2.3699,1.1079;-.3065,2.1071,.4946;2.8054,-.0986,1.3145;3.1529,-.7445,1.9445;-3.8287,-.6955,1.943;-4.7823,-.5605,2.0324;.9238,-1.7122,-2.1242; Optimization basicity/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF59/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.43 1.4147 1.4246 1.4484 1.7361 1.4393 0.9661 0.9848 1.0564 0.9738 0.967 0.9673 0.9706 1.0333 1.0344 1.0296 1.5123 1.5166 1.5172 0.9736 0.9669 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3176 107.4298 111.0396 108.2946 108.1967 112.4959 114.9597 113.1872 112.4132 109.5595 108.9146 105.4035 108.7987 105.5831 108.6349 109.8666 110.4867 105.4085 101.2191 101.0581 105.7419 112.0002 111.1133 105.3495 110.864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 4 18 8 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.8879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7868 173.6539 170.313 180.889 181.8058 179.9557 175.3411 177.5844 178.3746 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -61.5633 55.7393 179.1366 -178.9542 -54.1601 61.0765 -174.1294 -58.5124 66.2817 19.1557 -95.1895 -96.83 18.7248 138.1941 -106.2511 10.0512 120.7012 125.0118 -124.3382 -105.6769 4.9224 10.732 121.3313 -7.9968 -125.0751 -123.2464 119.6753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00112 0.00170 0.00197 0.00294 0.00738 0.00836 0.00892 0.01161 0.01235 0.01341 0.01545 0.01741 0.01933 0.02264 0.02496 0.02614 0.02663 0.02762 0.02824 0.03119 0.03527 0.03755 0.03881 0.03976 0.04097 0.04197 0.05034 0.05163 0.05360 0.06049 0.06718 0.07567 0.07736 0.08133 0.08455 0.08838 0.08974 0.09696 0.09943 0.11863 0.14356 0.17333 0.18741 0.24165 0.26065 0.29782 0.30605 0.34418 0.34651 0.35683 0.38478 0.44697 0.48529 0.48731 0.50880 0.52031 0.52127 0.52150 0.52201 0.52272 0.75176 0.82165 Angle between quadratic step and forces= 71.77 degrees. 1 2 0.00054558 0.00000030 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70226 2.67340 2.69214 2.73713 3.28078 2.71993 1.82570 1.86098 1.99636 1.84025 1.82741 1.82800 1.83410 1.95258 1.95472 1.94563 2.85784 2.86593 2.86717 1.83980 1.82711 1.82789 1.90795 1.87500 1.93801 1.89010 1.88839 1.96342 2.00643 1.97549 1.96198 1.91217 1.90092 1.83964 1.89890 1.84277 1.89604 1.91753 1.92836 1.83973 1.76661 1.76380 1.84554 1.95477 1.93929 1.83869 1.93494 2.87784 3.03315 3.03083 2.97252 3.15711 3.17311 3.14082 3.06028 3.09943 3.11322 -1.07448 0.97283 3.12652 -3.12334 -0.94527 1.06599 -3.03913 -1.02123 1.15683 0.33433 -1.66137 -1.69000 0.32681 2.41194 -1.85443 0.17543 2.10663 2.18187 -2.17011 -1.84441 0.08591 0.18731 2.11763 -0.13957 -2.18297 -2.15106 2.08873 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00010 0.00009 0.00007 0.00035 -0.00065 0.00001 -0.00001 0.00025 0.00002 0.00000 0.00001 -0.00000 -0.00017 0.00008 0.00007 -0.00027 0.00061 -0.00025 0.00001 -0.00001 0.00000 0.00006 -0.00004 -0.00001 0.00002 0.00004 -0.00006 0.00015 0.00033 -0.00002 -0.00023 0.00007 -0.00008 0.00000 -0.00007 -0.00006 -0.00001 0.00037 0.00006 0.00010 -0.00030 -0.00002 0.00027 -0.00015 -0.00001 0.00021 0.00007 0.00012 -0.00004 -0.00016 0.00004 0.00055 -0.00007 0.00008 -0.00006 -0.00005 0.00070 0.00073 0.00062 0.00050 0.00043 0.00041 0.00034 0.00040 0.00033 -0.00024 -0.00006 -0.00026 -0.00023 -0.00031 -0.00028 0.00014 0.00002 0.00016 0.00004 -0.00074 -0.00052 -0.00090 -0.00067 -0.00059 -0.00063 -0.00047 -0.00051 -0.00004 -0.00010 0.00009 0.00007 0.00035 -0.00065 0.00001 -0.00001 0.00025 0.00002 0.00000 0.00001 -0.00000 -0.00017 0.00008 0.00007 -0.00027 0.00061 -0.00025 0.00001 -0.00001 0.00000 0.00006 -0.00004 -0.00001 0.00002 0.00004 -0.00006 0.00015 0.00033 -0.00002 -0.00023 0.00007 -0.00008 0.00000 -0.00007 -0.00006 -0.00001 0.00037 0.00006 0.00010 -0.00030 -0.00002 0.00027 -0.00015 -0.00001 0.00021 0.00007 0.00012 -0.00004 -0.00016 0.00004 0.00055 -0.00007 0.00008 -0.00006 -0.00005 0.00070 0.00073 0.00062 0.00050 0.00043 0.00041 0.00034 0.00040 0.00033 -0.00024 -0.00006 -0.00026 -0.00023 -0.00031 -0.00028 0.00014 0.00002 0.00016 0.00004 -0.00074 -0.00052 -0.00090 -0.00067 -0.00059 -0.00063 -0.00047 -0.00051 2.70222 2.67330 2.69223 2.73719 3.28113 2.71929 1.82572 1.86097 1.99661 1.84027 1.82742 1.82801 1.83410 1.95241 1.95479 1.94570 2.85756 2.86653 2.86691 1.83981 1.82710 1.82789 1.90801 1.87496 1.93800 1.89012 1.88842 1.96336 2.00657 1.97582 1.96196 1.91194 1.90099 1.83955 1.89890 1.84270 1.89598 1.91752 1.92873 1.83978 1.76670 1.76350 1.84552 1.95505 1.93914 1.83869 1.93515 2.87791 3.03327 3.03079 2.97237 3.15715 3.17366 3.14075 3.06036 3.09937 3.11317 -1.07379 0.97356 3.12714 -3.12284 -0.94484 1.06640 -3.03879 -1.02084 1.15716 0.33409 -1.66143 -1.69026 0.32658 2.41163 -1.85471 0.17557 2.10666 2.18203 -2.17007 -1.84515 0.08540 0.18641 2.11696 -0.14016 -2.18360 -2.15153 2.08822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001823 0.000546 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.475515e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.6507806625 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214251808 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.429975 0.000000 1.414703 2.320482 0.000000 1.424621 2.301042 2.301351 0.000000 1.448424 2.372750 2.319288 2.388830 0.000000 2.674721 1.736112 3.029586 2.936088 3.969415 0.000000 2.410660 3.668271 2.805926 2.866796 1.439325 5.085129 0.000000 2.823277 4.069411 3.000817 1.910067 3.296312 4.611817 2.840448 0.000000 3.886471 4.276090 3.312170 3.426295 5.216164 3.444091 5.496473 3.596079 0.000000 4.994028 4.305631 5.738816 4.324808 6.129234 3.240249 7.066248 5.754759 4.792542 0.000000 3.296898 4.639449 3.465703 3.483615 2.492173 5.938135 1.056429 2.829767 5.828675 7.776357 0.000000 3.764335 5.089231 3.607068 4.156421 2.977597 6.366050 1.650085 3.446753 6.094619 8.469604 0.970566 0.000000 3.453848 2.698777 3.565655 3.498219 4.830035 0.984790 5.835016 4.972149 3.047518 3.041786 6.610951 7.012610 0.000000 3.324929 2.987429 3.108774 3.280484 4.762589 1.608439 5.561753 4.430739 2.060551 3.641694 6.223219 6.557961 1.034392 0.000000 3.258308 4.672344 3.336339 3.083074 2.886946 5.730142 1.662391 1.953174 5.140730 7.354350 1.033262 1.629709 6.288372 5.801273 0.000000 3.965329 3.235313 4.294056 3.680234 5.320398 1.636405 6.295400 5.144552 3.332230 2.072467 7.040721 7.546425 1.029583 1.689332 6.645777 0.000000 3.537787 3.763276 2.816982 3.434456 4.893369 2.901611 5.336047 3.925830 0.967026 4.859759 5.788699 5.984756 2.540901 1.512302 5.244010 3.101149 0.000000 2.789110 3.267115 1.893746 2.879056 4.053649 2.877642 4.429298 3.319842 1.543792 5.197965 4.885171 5.043219 2.848835 1.951367 4.406853 3.512465 0.973579 0.000000 3.527679 4.871465 3.510823 2.824031 3.738010 5.502741 2.908000 0.973819 4.199191 6.715567 2.540523 3.040082 5.858249 5.249285 1.516583 6.077570 4.553619 3.901439 0.000000 4.253902 5.539630 4.410603 3.349505 4.394058 6.138430 3.527629 1.547270 4.796088 6.937728 3.060145 3.651527 6.470749 5.902462 2.081696 6.560398 5.270239 4.711847 0.966865 0.000000 5.037652 4.385928 5.553160 4.415643 6.310047 3.023648 7.212985 5.745309 4.182067 0.967337 7.897351 8.516303 2.546528 3.047574 7.419857 1.517241 4.243678 4.728455 6.690481 6.981821 0.000000 5.862229 5.078452 6.325969 5.340997 7.136749 3.605847 8.101896 6.694196 4.858702 1.538416 8.815508 9.412580 3.025541 3.614438 8.357931 2.069544 4.861186 5.432627 7.635579 7.937888 0.967276 0.000000 2.024456 2.571526 3.176971 2.676353 0.966121 4.225688 1.983968 3.749488 5.834481 6.012455 2.966555 3.593270 5.139988 5.229260 3.402683 5.500708 5.556235 4.791566 4.238990 4.739174 6.337435 7.152958 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5553,-.867,.1032;.5715,-1.747,.1278;-.6707,-.2194,1.3557;-.3025,.1224,-.8901;-1.7811,-1.5984,-.1424;2.1017,-.9708,.3926;-2.944,-.7522,-.2003;-1.5082,1.6037,-.8758;1.4201,2.3346,1.0793;3.7924,-.1648,-2.2514;-3.7264,-.0458,-.2703;-4.1872,-.0012,.5827;2.8173,-.3354,.6248;2.3375,.4904,1.0221;-3.2627,.8607,-.446;3.3142,-.0703,-.2371;1.4873,1.5653,1.6614;.6078,1.1481,1.6413;-2.3613,2.0482,-.7241;-2.5825,2.4832,-1.5588;4.0669,.3558,-1.4837;5.0149,.1897,-1.3874;-1.7339,-2.1384,-.9421; 1.2520719 0.4662802 0.4348506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.32D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017325575930 -784.017325576 1 7.814067500698e+02 -3.204804011892e+03 9.597389695648e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.85D+01 9.29D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D+00 1.38D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.09D-02 1.77D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.89D-05 8.27D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.15D-07 4.70D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.44D-10 1.06D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.23D-13 3.01D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.56D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.106 -0.667 79.926 -3.208 0.208 74.166 76.700 -0.778 75.924 -2.901 0.222 71.791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3814.900S Wed Jun 28 21:14:40 2023 -24.65990 -24.65567 -24.65223 -19.19669 -19.19368 -19.15736 -19.15232 -19.15181 -19.13997 -6.86866 -1.21113 -1.16970 -1.16410 -1.09793 -1.09655 -1.04411 -1.03913 -1.03741 -1.02562 -0.59971 -0.59573 -0.59022 -0.58272 -0.58152 -0.55970 -0.55639 -0.55278 -0.53672 -0.51304 -0.50763 -0.45963 -0.44760 -0.43521 -0.43007 -0.42748 -0.41734 -0.41209 -0.40956 -0.39907 -0.39802 -0.38257 -0.37658 -0.35643 -0.35134 -0.34796 -0.34140 -0.01075 0.01071 0.01932 0.03009 0.04945 0.06674 0.08495 0.09302 0.10910 0.11455 0.11990 0.12589 0.13084 0.13869 0.14338 0.15224 0.15907 0.15962 0.16223 0.17393 0.17642 0.18461 0.18671 0.19204 0.20317 0.20942 0.21592 0.21887 0.22544 0.23161 0.24500 0.25193 0.25812 0.26170 0.26625 0.26717 0.27748 0.28118 0.28514 0.29735 0.30366 0.31503 0.32061 0.32829 0.33815 0.34448 0.34671 0.36781 0.37345 0.38835 0.42075 0.42750 0.45277 0.46146 0.47161 0.48716 0.48972 0.49757 0.50251 0.51289 0.52124 0.52191 0.52675 0.53778 0.55653 0.55937 0.56350 0.58356 0.59323 0.63086 0.63988 0.65898 0.67579 0.74255 0.88657 0.91883 0.92540 0.93286 0.94024 0.95020 0.95705 0.96913 0.98470 0.98985 1.00293 1.00829 1.02038 1.03866 1.05204 1.05714 1.06513 1.09280 1.09632 1.15913 1.16895 1.18667 1.20477 1.21996 1.23870 1.26084 1.27266 1.29276 1.29689 1.30276 1.33378 1.34899 1.36906 1.37189 1.39000 1.39968 1.40361 1.41529 1.42217 1.42974 1.43816 1.45823 1.46208 1.48060 1.49577 1.50400 1.56912 1.58023 1.58661 1.60450 1.61263 1.61458 1.63815 1.66095 1.68152 1.72782 1.73135 1.76988 1.79255 1.81727 1.85108 1.87169 1.91681 1.93684 1.96258 1.96848 1.98356 2.00497 2.01971 2.04151 2.05533 2.10480 2.15953 2.17992 2.18658 2.20993 2.24988 2.28051 2.29844 2.36832 2.37365 2.40428 2.45944 2.55589 2.56225 2.56438 2.60077 2.64744 2.67695 2.69071 2.70725 2.71038 2.75647 2.77564 2.80089 2.82899 3.10615 3.10852 3.11442 3.11912 3.13265 3.13388 3.18659 3.19177 3.21382 3.25286 3.25711 3.27940 3.28221 3.29158 3.31200 3.32315 3.46879 3.49862 3.50754 3.65185 3.67725 3.68846 3.76642 3.78919 3.79992 3.80955 3.81562 3.83104 3.83167 3.84638 3.85449 3.85630 3.86494 3.87447 3.87972 3.90546 3.91277 3.94396 3.95300 4.08583 4.20267 4.23006 4.35636 4.63363 4.65045 4.94413 4.95587 4.96676 5.01247 5.10128 5.10840 5.25503 5.32881 5.35136 5.37587 5.51558 5.58026 5.59882 5.60712 5.65196 5.67233 5.75155 5.76407 6.28439 6.34083 6.37305 6.43322 6.44406 6.51883 6.57184 6.58427 6.62080 14.53228 49.83204 49.83401 49.86835 49.87655 49.89345 49.93276 66.82204 66.83291 66.84657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.931155 -0.438836 -0.440078 -0.421163 -0.775716 0.378965 0.558186 0.341312 0.321190 0.343561 -0.584772 0.370776 -0.650768 0.537118 0.522153 0.577986 -0.626058 0.334554 -0.654726 0.344400 -0.652868 0.348359 0.335272 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.931155 -0.438836 -0.440078 -0.421163 -0.440444 0.866343 0.843301 0.029686 0.030986 0.039052 1.00000 1.85903245e-01 1.01259378e+00 -2.49848513e+00 8.11059546e+01 -6.66838326e-01 7.99263291e+01 -3.20802328e+00 2.08120092e-01 7.41660269e+01 -0.0011 -0.0010 0.0006 7.5589 10.9179 19.4655 28.9778 32.2349 49.6299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0173256 4.178E-9 1.229E-5 0.1720145 0.1905904 -783.8267352 -783.825791 -783.8930097 29.4491741,-17.2015183,-12.2476559,3.7906016,-12.8192389,-0.2372006 C01 [X(B1F3H13O6)] 0.144352 -1.9425053 1.8730109 2.4083062 -0.0970267 -0.107656 -0.1659139 2.2519018 0.0563661 -0.0521735 0.0434522 2.2948144 -1.466456 0.0455952 -0.0724763 0.041078 -0.6175471 -0.0849302 -0.0818661 -0.0886111 -0.7247275 -0.6437591 -0.0810636 0.0469971 -0.0450553 -1.2938835 -0.1138666 0.0661456 -0.1348832 -0.6794682 -0.731257 0.0183444 -0.0613631 0.0173291 -0.6886666 0.1976456 -0.1027927 0.2139065 -1.2666806 -1.585361 0.1865164 0.0743773 0.1956874 -0.8563863 -0.2239136 0.0794485 -0.2252332 -1.1081925 0.6613126 -0.1543447 -0.1866413 -0.2058754 0.4688466 0.1505755 -0.2667976 0.164299 0.6768381 1.713674 0.1649265 0.4475849 0.1997765 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0.000000180 -0.000007341 -0.000000300 -0.000004271 -0.000005368 -0.000007923 0.000011342 0.000010643 0.000013760 0.000014984 0.000013314 -0.000008198 -0.000011237 -0.000022033 0.000002606 -0.000007381 0.000011942 0.000003090 -0.000013215 0.000021253 0.000014020 -0.000004063 0.000014292 0.000012721 -0.000022433 0.000002118 -0.000003645 -0.000026193 -0.000009339 -0.000000103 0.000012669 -0.000002341 -0.000001101 0.000000274 0.000004830 -0.000007825 0.000012329 -0.000016302 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,-.162,-1.0499;-1.1545,-.3264,-1.5136;.4916,1.2177,-.9745;.2554,-.7072,.2645;1.1313,-.7836,-1.9567;-2.3736,.3623,-.4872;2.498,-.6662,-1.5209;1.8577,-.3029,1.2225;-.713,2.0937,1.9839;-3.7242,-1.6229,1.6886;3.4597,-.5674,-1.0951;3.9085,.19,-1.5036;-2.8605,.8813,.1935;-2.152,1.4896,.6385;3.2975,-.3592,-.0961;-3.2484,.2291,.8893;-1.0155,2.3699,1.1079;-.3065,2.1071,.4946;2.8054,-.0986,1.3145;3.1529,-.7445,1.9445;-3.8287,-.6955,1.943;-4.7823,-.5605,2.0324;.9238,-1.7122,-2.1242; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,-.162,-1.0499;-1.1545,-.3264,-1.5136;.4916,1.2177,-.9745;.2554,-.7072,.2645;1.1313,-.7836,-1.9567;-2.3736,.3623,-.4872;2.498,-.6662,-1.5209;1.8577,-.3029,1.2225;-.713,2.0937,1.9839;-3.7242,-1.6229,1.6886;3.4597,-.5674,-1.0951;3.9085,.19,-1.5036;-2.8605,.8813,.1935;-2.152,1.4896,.6385;3.2975,-.3592,-.0961;-3.2484,.2291,.8893;-1.0155,2.3699,1.1079;-.3065,2.1071,.4946;2.8054,-.0986,1.3145;3.1529,-.7445,1.9445;-3.8287,-.6955,1.943;-4.7823,-.5605,2.0324;.9238,-1.7122,-2.1242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.6507806625 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214251808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429975 0.000000 1.414703 2.320482 0.000000 1.424621 2.301042 2.301351 0.000000 1.448424 2.372750 2.319288 2.388830 0.000000 2.674721 1.736112 3.029586 2.936088 3.969415 0.000000 2.410660 3.668271 2.805926 2.866796 1.439325 5.085129 0.000000 2.823277 4.069411 3.000817 1.910067 3.296312 4.611817 2.840448 0.000000 3.886471 4.276090 3.312170 3.426295 5.216164 3.444091 5.496473 3.596079 0.000000 4.994028 4.305631 5.738816 4.324808 6.129234 3.240249 7.066248 5.754759 4.792542 0.000000 3.296898 4.639449 3.465703 3.483615 2.492173 5.938135 1.056429 2.829767 5.828675 7.776357 0.000000 3.764335 5.089231 3.607068 4.156421 2.977597 6.366050 1.650085 3.446753 6.094619 8.469604 0.970566 0.000000 3.453848 2.698777 3.565655 3.498219 4.830035 0.984790 5.835016 4.972149 3.047518 3.041786 6.610951 7.012610 0.000000 3.324929 2.987429 3.108774 3.280484 4.762589 1.608439 5.561753 4.430739 2.060551 3.641694 6.223219 6.557961 1.034392 0.000000 3.258308 4.672344 3.336339 3.083074 2.886946 5.730142 1.662391 1.953174 5.140730 7.354350 1.033262 1.629709 6.288372 5.801273 0.000000 3.965329 3.235313 4.294056 3.680234 5.320398 1.636405 6.295400 5.144552 3.332230 2.072467 7.040721 7.546425 1.029583 1.689332 6.645777 0.000000 3.537787 3.763276 2.816982 3.434456 4.893369 2.901611 5.336047 3.925830 0.967026 4.859759 5.788699 5.984756 2.540901 1.512302 5.244010 3.101149 0.000000 2.789110 3.267115 1.893746 2.879056 4.053649 2.877642 4.429298 3.319842 1.543792 5.197965 4.885171 5.043219 2.848835 1.951367 4.406853 3.512465 0.973579 0.000000 3.527679 4.871465 3.510823 2.824031 3.738010 5.502741 2.908000 0.973819 4.199191 6.715567 2.540523 3.040082 5.858249 5.249285 1.516583 6.077570 4.553619 3.901439 0.000000 4.253902 5.539630 4.410603 3.349505 4.394058 6.138430 3.527629 1.547270 4.796088 6.937728 3.060145 3.651527 6.470749 5.902462 2.081696 6.560398 5.270239 4.711847 0.966865 0.000000 5.037652 4.385928 5.553160 4.415643 6.310047 3.023648 7.212985 5.745309 4.182067 0.967337 7.897351 8.516303 2.546528 3.047574 7.419857 1.517241 4.243678 4.728455 6.690481 6.981821 0.000000 5.862229 5.078452 6.325969 5.340997 7.136749 3.605847 8.101896 6.694196 4.858702 1.538416 8.815508 9.412580 3.025541 3.614438 8.357931 2.069544 4.861186 5.432627 7.635579 7.937888 0.967276 0.000000 2.024456 2.571526 3.176971 2.676353 0.966121 4.225688 1.983968 3.749488 5.834481 6.012455 2.966555 3.593270 5.139988 5.229260 3.402683 5.500708 5.556235 4.791566 4.238990 4.739174 6.337435 7.152958 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5553,-.867,.1032;.5715,-1.747,.1278;-.6707,-.2194,1.3557;-.3025,.1224,-.8901;-1.7811,-1.5984,-.1424;2.1017,-.9708,.3926;-2.944,-.7522,-.2003;-1.5082,1.6037,-.8758;1.4201,2.3346,1.0793;3.7924,-.1648,-2.2514;-3.7264,-.0458,-.2703;-4.1872,-.0012,.5827;2.8173,-.3354,.6248;2.3375,.4904,1.0221;-3.2627,.8607,-.446;3.3142,-.0703,-.2371;1.4873,1.5653,1.6614;.6078,1.1481,1.6413;-2.3613,2.0482,-.7241;-2.5825,2.4832,-1.5588;4.0669,.3558,-1.4837;5.0149,.1897,-1.3874;-1.7339,-2.1384,-.9421; 1.2520719 0.4662802 0.4348506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.32D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017325575927 -784.017325576 1 7.814067703407e+02 -3.204804017331e+03 9.597389547329e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT70.300S Wed Jun 28 21:14:49 2023 -24.65991 -24.65568 -24.65223 -19.19669 -19.19368 -19.15736 -19.15232 -19.15181 -19.13997 -6.86866 -1.21113 -1.16970 -1.16410 -1.09793 -1.09655 -1.04411 -1.03913 -1.03741 -1.02562 -0.59971 -0.59573 -0.59022 -0.58272 -0.58152 -0.55970 -0.55640 -0.55278 -0.53672 -0.51304 -0.50763 -0.45963 -0.44760 -0.43521 -0.43007 -0.42748 -0.41734 -0.41209 -0.40956 -0.39907 -0.39802 -0.38257 -0.37658 -0.35643 -0.35134 -0.34796 -0.34140 -0.01075 0.01071 0.01932 0.03009 0.04945 0.06674 0.08495 0.09302 0.10910 0.11455 0.11990 0.12589 0.13084 0.13869 0.14338 0.15224 0.15907 0.15962 0.16223 0.17393 0.17642 0.18461 0.18671 0.19204 0.20317 0.20942 0.21592 0.21887 0.22544 0.23161 0.24500 0.25193 0.25812 0.26170 0.26625 0.26717 0.27748 0.28118 0.28514 0.29735 0.30366 0.31503 0.32061 0.32829 0.33815 0.34448 0.34671 0.36781 0.37345 0.38835 0.42075 0.42750 0.45277 0.46146 0.47161 0.48716 0.48972 0.49757 0.50251 0.51289 0.52124 0.52191 0.52675 0.53778 0.55653 0.55937 0.56350 0.58356 0.59323 0.63086 0.63988 0.65898 0.67579 0.74255 0.88657 0.91883 0.92540 0.93286 0.94024 0.95020 0.95705 0.96913 0.98470 0.98985 1.00293 1.00829 1.02038 1.03866 1.05204 1.05714 1.06513 1.09280 1.09632 1.15913 1.16895 1.18667 1.20477 1.21996 1.23870 1.26084 1.27266 1.29276 1.29689 1.30276 1.33378 1.34899 1.36906 1.37189 1.39000 1.39968 1.40361 1.41529 1.42217 1.42974 1.43816 1.45823 1.46208 1.48060 1.49577 1.50400 1.56912 1.58023 1.58661 1.60450 1.61263 1.61458 1.63815 1.66095 1.68152 1.72782 1.73135 1.76988 1.79255 1.81727 1.85108 1.87169 1.91681 1.93684 1.96258 1.96848 1.98356 2.00497 2.01971 2.04151 2.05533 2.10480 2.15953 2.17992 2.18658 2.20993 2.24988 2.28051 2.29844 2.36832 2.37365 2.40428 2.45944 2.55589 2.56225 2.56438 2.60077 2.64744 2.67695 2.69071 2.70725 2.71038 2.75647 2.77564 2.80089 2.82899 3.10615 3.10852 3.11442 3.11912 3.13265 3.13388 3.18659 3.19177 3.21382 3.25286 3.25711 3.27940 3.28221 3.29158 3.31200 3.32315 3.46879 3.49862 3.50754 3.65185 3.67725 3.68846 3.76642 3.78919 3.79992 3.80955 3.81562 3.83104 3.83167 3.84638 3.85449 3.85630 3.86494 3.87447 3.87971 3.90546 3.91277 3.94396 3.95300 4.08583 4.20267 4.23006 4.35636 4.63363 4.65045 4.94413 4.95587 4.96676 5.01247 5.10128 5.10840 5.25503 5.32881 5.35136 5.37587 5.51558 5.58026 5.59882 5.60712 5.65196 5.67233 5.75155 5.76407 6.28439 6.34083 6.37305 6.43321 6.44406 6.51883 6.57184 6.58427 6.62080 14.53228 49.83204 49.83401 49.86835 49.87655 49.89345 49.93276 66.82204 66.83291 66.84657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.931156 -0.438837 -0.440078 -0.421163 -0.775717 0.378965 0.558186 0.341312 0.321190 0.343561 -0.584770 0.370775 -0.650769 0.537119 0.522152 0.577986 -0.626058 0.334554 -0.654726 0.344400 -0.652868 0.348359 0.335272 1.00000 0.4725 2.5738 -6.3505 6.8685 11.1878 -51.8426 -53.4705 -5.2704 -11.0949 0.9898 42.5629 -20.4675 -22.0954 -5.2704 -11.0949 0.9898 72.0025 21.1141 -39.3505 -13.5918 -1.5396 -60.0238 4.5547 -2.1498 -23.7976 17.6460 -635.8133 -493.2183 -356.0966 -103.4555 -387.5772 2.6808 -10.2824 -70.4681 -22.3945 -397.7356 -263.1200 -131.0083 5.6358 58.7587 -57.6189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF59 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0173256 RMSD=5.777e-09 Dipole=0.1443538,-1.9425075,1.8730117 Quadrupole=29.4491775,-17.2015175,-12.24766,3.7905961,-12.8192471,-0.237199 PG=C01 [X(B1F3H13O6)] 0 0.1881788 -0.16201664 -1.0499346684 0 -1.1544942681 -0.3264147759 -1.5136490556 0 0.4916051854 1.2177020857 -0.9744845704 0 0.2554416948 -0.7072208996 0.2645133226 0 1.1312551685 -0.7836150682 -1.9566627026 0 -2.3735672966 0.3622967754 -0.4871875106 0 2.4980004073 -0.6661791362 -1.5209176632 0 1.8576856158 -0.3028695172 1.2224652591 0 -0.7129668551 2.0937433428 1.9838977035 0 -3.7241987787 -1.6229370136 1.6885547642 0 3.4597438482 -0.5674323864 -1.0950759118 0 3.9084546296 0.1900333383 -1.5036124808 0 -2.8604917243 0.8813160341 0.1935000119 0 -2.1520122339 1.4895597839 0.6385419087 0 3.2975061245 -0.3591714056 -0.0961082625 0 -3.24843305 0.2290720914 0.8892872513 0 -1.0154908031 2.3699343887 1.1079200861 0 -0.3065286877 2.1070638849 0.494627843 0 2.8053787514 -0.0986101321 1.3145447107 0 3.1529326584 -0.7445175724 1.9444957333 0 -3.8287159506 -0.6955435651 1.9430317853 0 -4.7823340643 -0.5604756239 2.0324290232 0 0.9238470847 -1.712212964 -2.1242285954 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,-.162,-1.0499;-1.1545,-.3264,-1.5136;.4916,1.2177,-.9745;.2554,-.7072,.2645;1.1313,-.7836,-1.9567;-2.3736,.3623,-.4872;2.498,-.6662,-1.5209;1.8577,-.3029,1.2225;-.713,2.0937,1.9839;-3.7242,-1.6229,1.6886;3.4597,-.5674,-1.0951;3.9085,.19,-1.5036;-2.8605,.8813,.1935;-2.152,1.4896,.6385;3.2975,-.3592,-.0961;-3.2484,.2291,.8893;-1.0155,2.3699,1.1079;-.3065,2.1071,.4946;2.8054,-.0986,1.3145;3.1529,-.7445,1.9445;-3.8287,-.6955,1.943;-4.7823,-.5605,2.0324;.9238,-1.7122,-2.1242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.6507806625 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214251808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429975 0.000000 1.414703 2.320482 0.000000 1.424621 2.301042 2.301351 0.000000 1.448424 2.372750 2.319288 2.388830 0.000000 2.674721 1.736112 3.029586 2.936088 3.969415 0.000000 2.410660 3.668271 2.805926 2.866796 1.439325 5.085129 0.000000 2.823277 4.069411 3.000817 1.910067 3.296312 4.611817 2.840448 0.000000 3.886471 4.276090 3.312170 3.426295 5.216164 3.444091 5.496473 3.596079 0.000000 4.994028 4.305631 5.738816 4.324808 6.129234 3.240249 7.066248 5.754759 4.792542 0.000000 3.296898 4.639449 3.465703 3.483615 2.492173 5.938135 1.056429 2.829767 5.828675 7.776357 0.000000 3.764335 5.089231 3.607068 4.156421 2.977597 6.366050 1.650085 3.446753 6.094619 8.469604 0.970566 0.000000 3.453848 2.698777 3.565655 3.498219 4.830035 0.984790 5.835016 4.972149 3.047518 3.041786 6.610951 7.012610 0.000000 3.324929 2.987429 3.108774 3.280484 4.762589 1.608439 5.561753 4.430739 2.060551 3.641694 6.223219 6.557961 1.034392 0.000000 3.258308 4.672344 3.336339 3.083074 2.886946 5.730142 1.662391 1.953174 5.140730 7.354350 1.033262 1.629709 6.288372 5.801273 0.000000 3.965329 3.235313 4.294056 3.680234 5.320398 1.636405 6.295400 5.144552 3.332230 2.072467 7.040721 7.546425 1.029583 1.689332 6.645777 0.000000 3.537787 3.763276 2.816982 3.434456 4.893369 2.901611 5.336047 3.925830 0.967026 4.859759 5.788699 5.984756 2.540901 1.512302 5.244010 3.101149 0.000000 2.789110 3.267115 1.893746 2.879056 4.053649 2.877642 4.429298 3.319842 1.543792 5.197965 4.885171 5.043219 2.848835 1.951367 4.406853 3.512465 0.973579 0.000000 3.527679 4.871465 3.510823 2.824031 3.738010 5.502741 2.908000 0.973819 4.199191 6.715567 2.540523 3.040082 5.858249 5.249285 1.516583 6.077570 4.553619 3.901439 0.000000 4.253902 5.539630 4.410603 3.349505 4.394058 6.138430 3.527629 1.547270 4.796088 6.937728 3.060145 3.651527 6.470749 5.902462 2.081696 6.560398 5.270239 4.711847 0.966865 0.000000 5.037652 4.385928 5.553160 4.415643 6.310047 3.023648 7.212985 5.745309 4.182067 0.967337 7.897351 8.516303 2.546528 3.047574 7.419857 1.517241 4.243678 4.728455 6.690481 6.981821 0.000000 5.862229 5.078452 6.325969 5.340997 7.136749 3.605847 8.101896 6.694196 4.858702 1.538416 8.815508 9.412580 3.025541 3.614438 8.357931 2.069544 4.861186 5.432627 7.635579 7.937888 0.967276 0.000000 2.024456 2.571526 3.176971 2.676353 0.966121 4.225688 1.983968 3.749488 5.834481 6.012455 2.966555 3.593270 5.139988 5.229260 3.402683 5.500708 5.556235 4.791566 4.238990 4.739174 6.337435 7.152958 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5553,-.867,.1032;.5715,-1.747,.1278;-.6707,-.2194,1.3557;-.3025,.1224,-.8901;-1.7811,-1.5984,-.1424;2.1017,-.9708,.3926;-2.944,-.7522,-.2003;-1.5082,1.6037,-.8758;1.4201,2.3346,1.0793;3.7924,-.1648,-2.2514;-3.7264,-.0458,-.2703;-4.1872,-.0012,.5827;2.8173,-.3354,.6248;2.3375,.4904,1.0221;-3.2627,.8607,-.446;3.3142,-.0703,-.2371;1.4873,1.5653,1.6614;.6078,1.1481,1.6413;-2.3613,2.0482,-.7241;-2.5825,2.4832,-1.5588;4.0669,.3558,-1.4837;5.0149,.1897,-1.3874;-1.7339,-2.1384,-.9421; 1.2520719 0.4662802 0.4348506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.32D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017325575927 -784.017325576 1 7.814067703407e+02 -3.204804017331e+03 9.597389547329e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1008.300S Wed Jun 28 21:17:13 2023 -24.65991 -24.65568 -24.65223 -19.19669 -19.19368 -19.15736 -19.15232 -19.15181 -19.13997 -6.86866 -1.21113 -1.16970 -1.16410 -1.09793 -1.09655 -1.04411 -1.03913 -1.03741 -1.02562 -0.59971 -0.59573 -0.59022 -0.58272 -0.58152 -0.55970 -0.55640 -0.55278 -0.53672 -0.51304 -0.50763 -0.45963 -0.44760 -0.43521 -0.43007 -0.42748 -0.41734 -0.41209 -0.40956 -0.39907 -0.39802 -0.38257 -0.37658 -0.35643 -0.35134 -0.34796 -0.34140 -0.01075 0.01071 0.01932 0.03009 0.04945 0.06674 0.08495 0.09302 0.10910 0.11455 0.11990 0.12589 0.13084 0.13869 0.14338 0.15224 0.15907 0.15962 0.16223 0.17393 0.17642 0.18461 0.18671 0.19204 0.20317 0.20942 0.21592 0.21887 0.22544 0.23161 0.24500 0.25193 0.25812 0.26170 0.26625 0.26717 0.27748 0.28118 0.28514 0.29735 0.30366 0.31503 0.32061 0.32829 0.33815 0.34448 0.34671 0.36781 0.37345 0.38835 0.42075 0.42750 0.45277 0.46146 0.47161 0.48716 0.48972 0.49757 0.50251 0.51289 0.52124 0.52191 0.52675 0.53778 0.55653 0.55937 0.56350 0.58356 0.59323 0.63086 0.63988 0.65898 0.67579 0.74255 0.88657 0.91883 0.92540 0.93286 0.94024 0.95020 0.95705 0.96913 0.98470 0.98985 1.00293 1.00829 1.02038 1.03866 1.05204 1.05714 1.06513 1.09280 1.09632 1.15913 1.16895 1.18667 1.20477 1.21996 1.23870 1.26084 1.27266 1.29276 1.29689 1.30276 1.33378 1.34899 1.36906 1.37189 1.39000 1.39968 1.40361 1.41529 1.42217 1.42974 1.43816 1.45823 1.46208 1.48060 1.49577 1.50400 1.56912 1.58023 1.58661 1.60450 1.61263 1.61458 1.63815 1.66095 1.68152 1.72782 1.73135 1.76988 1.79255 1.81727 1.85108 1.87169 1.91681 1.93684 1.96258 1.96848 1.98356 2.00497 2.01971 2.04151 2.05533 2.10480 2.15953 2.17992 2.18658 2.20993 2.24988 2.28051 2.29844 2.36832 2.37365 2.40428 2.45944 2.55589 2.56225 2.56438 2.60077 2.64744 2.67695 2.69071 2.70725 2.71038 2.75647 2.77564 2.80089 2.82899 3.10615 3.10852 3.11442 3.11912 3.13265 3.13388 3.18659 3.19177 3.21382 3.25286 3.25711 3.27940 3.28221 3.29158 3.31200 3.32315 3.46879 3.49862 3.50754 3.65185 3.67725 3.68846 3.76642 3.78919 3.79992 3.80955 3.81562 3.83104 3.83167 3.84638 3.85449 3.85630 3.86494 3.87447 3.87971 3.90546 3.91277 3.94396 3.95300 4.08583 4.20267 4.23006 4.35636 4.63363 4.65045 4.94413 4.95587 4.96676 5.01247 5.10128 5.10840 5.25503 5.32881 5.35136 5.37587 5.51558 5.58026 5.59882 5.60712 5.65196 5.67233 5.75155 5.76407 6.28439 6.34083 6.37305 6.43321 6.44406 6.51883 6.57184 6.58427 6.62080 14.53228 49.83204 49.83401 49.86835 49.87655 49.89345 49.93276 66.82204 66.83291 66.84657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.931156 -0.438837 -0.440078 -0.421163 -0.775717 0.378965 0.558186 0.341312 0.321190 0.343561 -0.584770 0.370775 -0.650769 0.537119 0.522152 0.577986 -0.626058 0.334554 -0.654726 0.344400 -0.652868 0.348359 0.335272 1.00000 0.4725 2.5738 -6.3505 6.8685 11.1878 -51.8426 -53.4705 -5.2704 -11.0949 0.9898 42.5629 -20.4675 -22.0954 -5.2704 -11.0949 0.9898 72.0025 21.1141 -39.3505 -13.5918 -1.5396 -60.0238 4.5547 -2.1498 -23.7976 17.6460 -635.8133 -493.2183 -356.0966 -103.4555 -387.5772 2.6808 -10.2824 -70.4681 -22.3945 -397.7356 -263.1200 -131.0083 5.6358 58.7587 -57.6189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF59 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0173256 RMSD=5.777e-09 Dipole=0.1443538,-1.9425075,1.8730117 Quadrupole=29.4491775,-17.2015175,-12.24766,3.7905961,-12.8192471,-0.237199 PG=C01 [X(B1F3H13O6)] 0 0.1881788 -0.16201664 -1.0499346684 0 -1.1544942681 -0.3264147759 -1.5136490556 0 0.4916051854 1.2177020857 -0.9744845704 0 0.2554416948 -0.7072208996 0.2645133226 0 1.1312551685 -0.7836150682 -1.9566627026 0 -2.3735672966 0.3622967754 -0.4871875106 0 2.4980004073 -0.6661791362 -1.5209176632 0 1.8576856158 -0.3028695172 1.2224652591 0 -0.7129668551 2.0937433428 1.9838977035 0 -3.7241987787 -1.6229370136 1.6885547642 0 3.4597438482 -0.5674323864 -1.0950759118 0 3.9084546296 0.1900333383 -1.5036124808 0 -2.8604917243 0.8813160341 0.1935000119 0 -2.1520122339 1.4895597839 0.6385419087 0 3.2975061245 -0.3591714056 -0.0961082625 0 -3.24843305 0.2290720914 0.8892872513 0 -1.0154908031 2.3699343887 1.1079200861 0 -0.3065286877 2.1070638849 0.494627843 0 2.8053787514 -0.0986101321 1.3145447107 0 3.1529326584 -0.7445175724 1.9444957333 0 -3.8287159506 -0.6955435651 1.9430317853 0 -4.7823340643 -0.5604756239 2.0324290232 0 0.9238470847 -1.712212964 -2.1242285954 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1882,-.162,-1.0499;-1.1545,-.3264,-1.5136;.4916,1.2177,-.9745;.2554,-.7072,.2645;1.1313,-.7836,-1.9567;-2.3736,.3623,-.4872;2.498,-.6662,-1.5209;1.8577,-.3029,1.2225;-.713,2.0937,1.9839;-3.7242,-1.6229,1.6886;3.4597,-.5674,-1.0951;3.9085,.19,-1.5036;-2.8605,.8813,.1935;-2.152,1.4896,.6385;3.2975,-.3592,-.0961;-3.2484,.2291,.8893;-1.0155,2.3699,1.1079;-.3065,2.1071,.4946;2.8054,-.0986,1.3145;3.1529,-.7445,1.9445;-3.8287,-.6955,1.943;-4.7823,-.5605,2.0324;.9238,-1.7122,-2.1242; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 679.6507806625 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0214251808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429975 0.000000 1.414703 2.320482 0.000000 1.424621 2.301042 2.301351 0.000000 1.448424 2.372750 2.319288 2.388830 0.000000 2.674721 1.736112 3.029586 2.936088 3.969415 0.000000 2.410660 3.668271 2.805926 2.866796 1.439325 5.085129 0.000000 2.823277 4.069411 3.000817 1.910067 3.296312 4.611817 2.840448 0.000000 3.886471 4.276090 3.312170 3.426295 5.216164 3.444091 5.496473 3.596079 0.000000 4.994028 4.305631 5.738816 4.324808 6.129234 3.240249 7.066248 5.754759 4.792542 0.000000 3.296898 4.639449 3.465703 3.483615 2.492173 5.938135 1.056429 2.829767 5.828675 7.776357 0.000000 3.764335 5.089231 3.607068 4.156421 2.977597 6.366050 1.650085 3.446753 6.094619 8.469604 0.970566 0.000000 3.453848 2.698777 3.565655 3.498219 4.830035 0.984790 5.835016 4.972149 3.047518 3.041786 6.610951 7.012610 0.000000 3.324929 2.987429 3.108774 3.280484 4.762589 1.608439 5.561753 4.430739 2.060551 3.641694 6.223219 6.557961 1.034392 0.000000 3.258308 4.672344 3.336339 3.083074 2.886946 5.730142 1.662391 1.953174 5.140730 7.354350 1.033262 1.629709 6.288372 5.801273 0.000000 3.965329 3.235313 4.294056 3.680234 5.320398 1.636405 6.295400 5.144552 3.332230 2.072467 7.040721 7.546425 1.029583 1.689332 6.645777 0.000000 3.537787 3.763276 2.816982 3.434456 4.893369 2.901611 5.336047 3.925830 0.967026 4.859759 5.788699 5.984756 2.540901 1.512302 5.244010 3.101149 0.000000 2.789110 3.267115 1.893746 2.879056 4.053649 2.877642 4.429298 3.319842 1.543792 5.197965 4.885171 5.043219 2.848835 1.951367 4.406853 3.512465 0.973579 0.000000 3.527679 4.871465 3.510823 2.824031 3.738010 5.502741 2.908000 0.973819 4.199191 6.715567 2.540523 3.040082 5.858249 5.249285 1.516583 6.077570 4.553619 3.901439 0.000000 4.253902 5.539630 4.410603 3.349505 4.394058 6.138430 3.527629 1.547270 4.796088 6.937728 3.060145 3.651527 6.470749 5.902462 2.081696 6.560398 5.270239 4.711847 0.966865 0.000000 5.037652 4.385928 5.553160 4.415643 6.310047 3.023648 7.212985 5.745309 4.182067 0.967337 7.897351 8.516303 2.546528 3.047574 7.419857 1.517241 4.243678 4.728455 6.690481 6.981821 0.000000 5.862229 5.078452 6.325969 5.340997 7.136749 3.605847 8.101896 6.694196 4.858702 1.538416 8.815508 9.412580 3.025541 3.614438 8.357931 2.069544 4.861186 5.432627 7.635579 7.937888 0.967276 0.000000 2.024456 2.571526 3.176971 2.676353 0.966121 4.225688 1.983968 3.749488 5.834481 6.012455 2.966555 3.593270 5.139988 5.229260 3.402683 5.500708 5.556235 4.791566 4.238990 4.739174 6.337435 7.152958 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5553,-.867,.1032;.5715,-1.747,.1278;-.6707,-.2194,1.3557;-.3025,.1224,-.8901;-1.7811,-1.5984,-.1424;2.1017,-.9708,.3926;-2.944,-.7522,-.2003;-1.5082,1.6037,-.8758;1.4201,2.3346,1.0793;3.7924,-.1648,-2.2514;-3.7264,-.0458,-.2703;-4.1872,-.0012,.5827;2.8173,-.3354,.6248;2.3375,.4904,1.0221;-3.2627,.8607,-.446;3.3142,-.0703,-.2371;1.4873,1.5653,1.6614;.6078,1.1481,1.6413;-2.3613,2.0482,-.7241;-2.5825,2.4832,-1.5588;4.0669,.3558,-1.4837;5.0149,.1897,-1.3874;-1.7339,-2.1384,-.9421; 1.2520719 0.4662802 0.4348506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.66D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022275994458 -784.055896310873 -0.033620316415 -784.056047934874 -0.000151624001 -784.056203533000 -0.000155598126 -784.056211218937 -0.000007685937 -784.056212008367 -0.000000789430 -784.056212028894 -0.000000020528 -784.056212036683 -0.000000007789 -784.056212036723 -0.000000000040 -784.056212037 9 7.812944723316e+02 -3.205019341922e+03 9.600276908724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1319.200S Wed Jun 28 21:19:59 2023 -24.65804 -24.65363 -24.65012 -19.19607 -19.19303 -19.15704 -19.15198 -19.15148 -19.13821 -6.85850 -1.20728 -1.16666 -1.16101 -1.09674 -1.09540 -1.04301 -1.03784 -1.03617 -1.02299 -0.59775 -0.59420 -0.58850 -0.58082 -0.57999 -0.55797 -0.55522 -0.55136 -0.53385 -0.51003 -0.50458 -0.45863 -0.44727 -0.43457 -0.42887 -0.42652 -0.41692 -0.41163 -0.40965 -0.39847 -0.39708 -0.38171 -0.37549 -0.35671 -0.35144 -0.34808 -0.34080 -0.01157 0.01032 0.01849 0.02934 0.04786 0.06497 0.08255 0.09025 0.10481 0.11033 0.11832 0.12368 0.12757 0.13605 0.14183 0.14889 0.15556 0.15724 0.15914 0.17038 0.17332 0.17832 0.18278 0.18761 0.19902 0.20562 0.21221 0.21258 0.21794 0.22711 0.23687 0.24357 0.25098 0.25334 0.25663 0.26065 0.26815 0.27213 0.27881 0.28893 0.29780 0.30631 0.30704 0.31370 0.32369 0.33000 0.34292 0.35375 0.36360 0.37694 0.38472 0.39934 0.40572 0.42285 0.42945 0.45265 0.45830 0.46324 0.47845 0.48149 0.48938 0.49908 0.50164 0.50634 0.51358 0.52582 0.53450 0.54351 0.55033 0.55502 0.57218 0.57509 0.59744 0.60204 0.60796 0.61605 0.62809 0.64460 0.64782 0.67115 0.68238 0.69649 0.69799 0.70399 0.72292 0.74320 0.75869 0.77446 0.79314 0.80080 0.81023 0.81089 0.82712 0.83418 0.84697 0.85095 0.85583 0.88321 0.89282 0.89351 0.90935 0.92756 0.93284 0.93653 0.94526 0.95988 0.96417 0.98301 0.99743 1.00021 1.01166 1.01487 1.03264 1.03865 1.04577 1.05790 1.06974 1.07351 1.08338 1.10173 1.11648 1.12200 1.13622 1.14259 1.14798 1.16141 1.16506 1.16867 1.17859 1.19343 1.20268 1.21152 1.21450 1.21814 1.23885 1.24502 1.26586 1.27279 1.28731 1.29630 1.29809 1.30780 1.31663 1.33138 1.34715 1.35390 1.36195 1.37191 1.38050 1.39408 1.41418 1.42725 1.43213 1.44267 1.45326 1.46462 1.46987 1.49034 1.49858 1.50847 1.51956 1.52641 1.53711 1.55225 1.56021 1.56480 1.58824 1.59221 1.61988 1.62231 1.62794 1.64679 1.66817 1.67404 1.68756 1.69650 1.71954 1.72461 1.74175 1.74702 1.75770 1.79201 1.79426 1.81839 1.86468 1.88249 1.91941 1.93072 1.96107 1.97293 1.99387 2.02049 2.04428 2.09796 2.17983 2.20279 2.20507 2.22825 2.23675 2.27364 2.28328 2.32941 2.36746 2.42647 2.49380 2.53597 2.58858 2.66102 2.66241 2.70777 2.72185 2.72753 2.74255 2.76041 2.77423 2.78858 2.79971 2.81447 2.86244 2.90018 2.91580 2.94852 2.98135 3.00409 3.05579 3.09081 3.12616 3.14099 3.16068 3.18974 3.19819 3.20547 3.22241 3.28712 3.29415 3.30935 3.31985 3.33284 3.33826 3.35730 3.37038 3.38879 3.40756 3.42205 3.42748 3.44264 3.44830 3.46704 3.47528 3.49429 3.52308 3.52902 3.54166 3.56141 3.63430 3.65307 3.70305 3.74572 3.75821 3.76937 3.86653 3.88748 3.89427 3.96842 3.99639 4.01046 4.01559 4.02537 4.03861 4.08225 4.08422 4.13050 4.15487 4.16843 4.17732 4.21481 4.22333 4.28684 4.29938 4.31976 4.33072 4.36216 4.38125 4.53605 4.54673 4.59225 4.60306 4.63628 4.64720 4.66127 4.67190 4.69362 4.71733 4.73318 4.74147 4.75581 4.76988 4.78577 4.81598 4.83037 4.85077 4.87691 4.88231 4.89918 4.91027 4.91492 4.93054 4.95484 4.95863 5.00100 5.02782 5.04125 5.04739 5.06252 5.08291 5.08847 5.11231 5.12288 5.12806 5.14651 5.15405 5.17038 5.18669 5.19658 5.21209 5.21789 5.24248 5.26214 5.28198 5.28717 5.29386 5.30735 5.36347 5.37851 5.38721 5.39621 5.40831 5.42072 5.44349 5.45645 5.47618 5.50342 5.52507 5.57282 5.57374 5.58704 5.60411 5.61318 5.63422 5.64043 5.64782 5.69054 5.71640 5.71825 5.73796 5.74440 5.75499 5.78567 5.84020 5.88573 5.93291 5.93761 6.15420 6.40290 6.46973 6.47639 6.51398 6.56164 6.60043 6.64514 6.65247 6.65360 6.66542 6.68859 6.69435 6.70044 6.71699 6.73694 6.76396 6.78278 6.79080 6.81120 6.85021 6.88028 6.92793 6.94368 6.96961 6.97782 6.99688 7.00042 7.02061 7.04965 7.06916 7.07890 7.09517 7.13761 7.16088 7.22171 7.31846 7.35926 7.37564 7.43793 7.46644 7.66000 8.05347 8.06551 14.35277 14.36302 14.37345 14.38418 14.38460 14.38719 14.39576 14.39651 14.40326 14.40892 14.41704 14.42107 14.43145 14.43965 14.46667 14.48054 14.49195 14.52875 14.64300 14.66234 14.66523 14.67920 14.81281 14.81829 14.90743 14.92838 14.96516 15.04285 15.04580 15.05127 16.03656 19.33811 19.34636 19.34941 19.37629 19.39428 19.40329 19.42283 19.43575 19.46654 19.51068 19.52821 19.54048 19.57696 19.62562 19.63868 49.94650 49.95518 49.99240 50.02658 50.02901 50.16030 66.98015 67.05338 67.06379 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.282537 -0.460379 -0.475815 -0.460234 -1.077963 0.401123 0.710398 0.387658 0.288115 0.310845 -0.689350 0.312295 -0.785671 0.669377 0.641639 0.681715 -0.684270 0.369240 -0.709167 0.303665 -0.641970 0.316691 0.309521 1.00000 0.4981 2.6233 -6.1160 6.6734 11.7536 -51.3105 -52.9960 -4.9992 -10.6136 1.0343 42.6046 -20.4595 -22.1451 -4.9992 -10.6136 1.0343 69.7765 21.1922 -37.8013 -13.4850 0.0500 -58.2749 4.9702 -1.8208 -23.1315 17.2165 -629.0831 -490.1679 -353.7139 -98.7833 -375.8052 1.6828 -9.7951 -66.8104 -20.9058 -393.7456 -262.2553 -130.2522 4.8237 58.2301 -55.3877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF59 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.056212 RMSD=7.447e-09 Dipole=0.1403739,-1.848795,1.8589476 Quadrupole=29.3627179,-17.1217425,-12.2409753,3.4200154,-12.8562115,-0.0780837 PG=C01 [X(B1F3H13O6)] 0 0.1881788 -0.16201664 -1.0499346684 0 -1.1544942681 -0.3264147759 -1.5136490556 0 0.4916051854 1.2177020857 -0.9744845704 0 0.2554416948 -0.7072208996 0.2645133226 0 1.1312551685 -0.7836150682 -1.9566627026 0 -2.3735672966 0.3622967754 -0.4871875106 0 2.4980004073 -0.6661791362 -1.5209176632 0 1.8576856158 -0.3028695172 1.2224652591 0 -0.7129668551 2.0937433428 1.9838977035 0 -3.7241987787 -1.6229370136 1.6885547642 0 3.4597438482 -0.5674323864 -1.0950759118 0 3.9084546296 0.1900333383 -1.5036124808 0 -2.8604917243 0.8813160341 0.1935000119 0 -2.1520122339 1.4895597839 0.6385419087 0 3.2975061245 -0.3591714056 -0.0961082625 0 -3.24843305 0.2290720914 0.8892872513 0 -1.0154908031 2.3699343887 1.1079200861 0 -0.3065286877 2.1070638849 0.494627843 0 2.8053787514 -0.0986101321 1.3145447107 0 3.1529326584 -0.7445175724 1.9444957333 0 -3.8287159506 -0.6955435651 1.9430317853 0 -4.7823340643 -0.5604756239 2.0324290232 0 0.9238470847 -1.712212964 -2.1242285954