Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF35 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:-.4207,.4413,-.5617;.5175,-.3544,-1.2819;-.3082,.1621,.7971;-.1275,1.7854,-.8043;-1.782,.1142,-.9823;-2.4107,-1.0006,-.49;2.193,-.1002,-.8569;3.1026,-1.4425,2.0434;2.2243,2.9268,-.7326;-5.5721,-1.4193,1.2251;3.0587,.1482,-.4629;3.1145,1.1876,-.5083;-2.9515,-1.8455,-.1059;-3.6895,-1.5063,.538;3.0162,-.1291,.5412;-2.3363,-2.3865,.4117;3.138,2.6541,-.5803;3.3499,2.9936,.2982;2.9242,-.4981,1.9544;1.9964,-.4001,2.2039;-4.7345,-.9981,1.4532;-4.8714,-.0623,1.2613;-1.9147,.1752,-1.9363; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141935/Gau-11889.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141935/" 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/ CONF35 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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4255 1.3917 1.3969 1.4619 1.7472 1.3713 0.9651 1.0742 0.983 0.9653 0.9657 0.9649 1.0418 1.0426 1.4685 1.0365 0.9691 1.4791 1.4634 0.9654 0.9658 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 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 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 109.1536 108.13 110.0306 110.2223 108.1407 111.1479 115.2769 120.368 113.4791 110.071 106.3639 106.4326 108.0318 108.8561 108.0864 107.6302 105.9413 104.5898 108.0631 108.9096 104.6597 106.5102 108.4853 104.6623 108.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 8 9 1 20 1 8 9 1 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.5485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3719 177.8433 179.5229 178.679 178.3939 169.9466 180.2664 179.0262 180.7403 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 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -60.0896 59.8285 -178.6083 79.7812 -53.7054 -39.3585 -172.8451 -160.473 66.0404 -50.4452 61.3476 108.1886 -8.5195 -116.0077 127.2842 16.6877 128.0455 -96.726 14.6318 81.2257 -31.06 -165.3366 82.3778 131.4368 18.543 -111.8193 135.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 649.8889611325 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= 2.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 44 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00120 0.00262 0.00299 0.00448 0.00591 0.01047 0.01709 0.01990 0.02099 0.02519 0.02805 0.03071 0.03362 0.03443 0.04120 0.04272 0.04708 0.05053 0.05590 0.06326 0.06467 0.07104 0.07269 0.08306 0.09654 0.09865 0.11083 0.11241 0.11746 0.11969 0.12360 0.12612 0.13553 0.14574 0.15088 0.15976 0.16104 0.16198 0.16308 0.16984 0.19348 0.21908 0.25913 0.31146 0.33264 0.38285 0.40067 0.41372 0.42851 0.43244 0.47693 0.49416 0.53280 0.53884 0.54364 0.54426 0.54466 0.54517 0.55277 0.56825 0.60216 0.98251 -2.92242596e-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 2.70900 2.67325 2.68622 2.73581 3.37436 2.69366 1.82517 2.00043 1.85918 1.82723 1.84177 1.82777 1.95791 1.95553 2.85184 1.94851 1.83435 2.85554 2.85503 1.82718 1.83901 1.82786 1.89908 1.88033 1.94652 1.90792 1.88304 1.94636 2.05930 2.03948 1.97401 1.95853 1.82161 1.81901 1.86415 1.91488 1.88575 1.89162 1.75004 1.84476 1.93200 1.95319 1.84466 1.75251 1.94019 1.83869 1.93110 3.13413 2.80070 2.97661 3.14908 2.97138 3.11912 2.85961 3.18034 3.14680 3.16119 -0.97445 1.09222 -3.04957 1.33168 -0.98243 -0.75297 -3.06708 -2.84841 1.12067 -0.91123 0.96249 2.07275 0.02116 -1.88235 2.34925 0.57102 2.49282 -1.31231 0.60949 1.41121 -0.51518 -2.99064 1.36615 2.09281 0.05644 -2.13222 2.11459 -0.00002 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 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00012 0.00003 -0.00050 0.00022 -0.00316 -0.00282 0.00007 0.00119 0.00019 0.00003 -0.00012 -0.00001 -0.00069 0.00034 0.00245 -0.00047 -0.00004 0.00142 -0.00144 -0.00003 0.00000 -0.00001 -0.00007 0.00006 -0.00029 0.00025 -0.00007 0.00011 -0.00091 -0.00149 -0.00024 -0.00118 -0.00023 -0.00017 0.00023 -0.00004 0.00005 -0.00032 0.00038 0.00004 -0.00028 -0.00020 -0.00030 -0.00038 -0.00029 -0.00013 -0.00048 -0.00013 0.00160 -0.00092 -0.00025 0.00003 -0.00017 0.00180 -0.00011 -0.00050 0.00031 0.00094 0.00124 0.00124 -0.00716 -0.00356 -0.00687 -0.00326 -0.00720 -0.00360 -0.00087 -0.00046 0.00625 0.00670 0.00315 0.00360 -0.00084 -0.00082 -0.00041 -0.00039 0.00001 0.00060 -0.00023 0.00036 -0.00269 -0.00202 -0.00295 -0.00227 -0.00020 -0.00002 0.00052 -0.00019 0.00339 0.00268 -0.00007 -0.00115 -0.00020 -0.00003 0.00012 0.00001 0.00074 -0.00038 -0.00266 0.00045 0.00003 -0.00137 0.00158 0.00003 -0.00000 0.00001 0.00011 -0.00003 0.00030 -0.00029 0.00005 -0.00014 0.00103 0.00158 0.00022 0.00126 0.00022 0.00015 -0.00020 0.00007 -0.00002 0.00031 -0.00032 -0.00002 0.00027 0.00021 0.00027 0.00029 0.00028 0.00012 0.00048 0.00007 -0.00186 0.00106 0.00026 -0.00008 0.00011 -0.00182 0.00019 0.00054 -0.00032 -0.00076 -0.00107 -0.00108 0.00779 0.00398 0.00744 0.00363 0.00785 0.00404 0.00078 0.00038 -0.00678 -0.00722 -0.00349 -0.00394 0.00087 0.00093 0.00042 0.00048 -0.00039 -0.00089 -0.00016 -0.00066 0.00261 0.00195 0.00292 0.00226 -0.00008 0.00001 0.00002 0.00004 0.00023 -0.00013 0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00005 -0.00004 -0.00022 -0.00003 -0.00001 0.00005 0.00014 -0.00000 0.00000 -0.00000 0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00012 0.00009 -0.00001 0.00008 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00000 0.00006 0.00002 -0.00001 0.00001 -0.00003 -0.00009 -0.00001 -0.00001 0.00001 -0.00006 -0.00027 0.00014 0.00002 -0.00005 -0.00006 -0.00002 0.00008 0.00004 -0.00000 0.00018 0.00017 0.00016 0.00062 0.00041 0.00058 0.00037 0.00065 0.00044 -0.00009 -0.00008 -0.00052 -0.00052 -0.00034 -0.00034 0.00003 0.00011 0.00001 0.00009 -0.00038 -0.00029 -0.00039 -0.00031 -0.00008 -0.00007 -0.00003 -0.00001 2.70891 2.67326 2.68624 2.73585 3.37459 2.69352 1.82517 2.00046 1.85917 1.82723 1.84177 1.82777 1.95796 1.95549 2.85163 1.94849 1.83434 2.85559 2.85517 1.82718 1.83901 1.82785 1.89912 1.88036 1.94653 1.90789 1.88302 1.94633 2.05943 2.03957 1.97400 1.95861 1.82161 1.81899 1.86419 1.91490 1.88578 1.89161 1.75010 1.84478 1.93199 1.95320 1.84463 1.75242 1.94018 1.83868 1.93111 3.13406 2.80043 2.97675 3.14910 2.97132 3.11906 2.85959 3.18042 3.14683 3.16119 -0.97428 1.09239 -3.04941 1.33230 -0.98202 -0.75240 -3.06671 -2.84776 1.12111 -0.91132 0.96241 2.07222 0.02064 -1.88269 2.34891 0.57105 2.49293 -1.31230 0.60958 1.41083 -0.51547 -2.99104 1.36584 2.09273 0.05637 -2.13225 2.11457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001227 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.354520e-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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4335 1.4146 1.4215 1.4477 1.7856 1.4254 0.9658 1.0586 0.9838 0.9669 0.9746 0.9672 1.0361 1.0348 1.5091 1.0311 0.9707 1.5111 1.5108 0.9669 0.9732 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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 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 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.8092 107.735 111.5274 109.3158 107.8902 111.5184 117.9894 116.8534 113.1027 112.2155 104.3707 104.2215 106.8081 109.7146 108.0455 108.3816 100.27 105.6971 110.6956 111.9095 105.691 100.4112 111.1645 105.3494 110.6442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 11 13 11 5 2 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 8 9 1 20 1 8 9 1 20 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.5722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 160.4681 170.5471 180.4289 170.2473 178.7125 163.8436 182.2203 180.2981 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 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -55.8321 62.5795 -174.7278 76.2995 -56.289 -43.1423 -175.7307 -163.2017 64.2099 -52.2096 55.1465 118.7596 1.2122 -107.8508 134.6019 32.717 142.8281 -75.1899 34.9212 80.8565 -29.5179 -171.3511 78.2745 119.9093 3.2336 -122.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192998093 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:-.4207,.4413,-.5617;.5175,-.3544,-1.2819;-.3082,.1621,.7971;-.1275,1.7854,-.8043;-1.782,.1142,-.9823;-2.4107,-1.0006,-.49;2.1931,-.1002,-.8569;3.1026,-1.4425,2.0434;2.2243,2.9268,-.7326;-5.5721,-1.4193,1.2251;3.0587,.1482,-.4629;3.1145,1.1876,-.5083;-2.9515,-1.8455,-.1059;-3.6895,-1.5063,.538;3.0162,-.1291,.5412;-2.3363,-2.3865,.4117;3.138,2.6541,-.5803;3.3499,2.9936,.2982;2.9242,-.4981,1.9544;1.9963,-.4001,2.2039;-4.7345,-.9981,1.4532;-4.8714,-.0623,1.2613;-1.9147,.1752,-1.9363; 0.000000 1.425518 0.000000 1.391695 2.295811 0.000000 1.396932 2.285352 2.287410 0.000000 1.461865 2.365740 2.311004 2.358382 0.000000 2.458526 3.101417 2.725647 3.615747 1.371281 0.000000 2.685521 1.747247 3.010072 2.990483 3.982769 4.705298 0.000000 4.769578 4.350249 3.970091 5.381685 5.952946 6.083594 3.322773 0.000000 3.633576 3.739185 4.049314 2.615103 4.901359 6.080008 3.029715 5.250616 0.000000 5.761232 6.671020 5.513029 6.635729 4.646476 3.621012 8.146967 8.713319 9.138133 0.000000 3.493147 2.716905 3.594949 3.598456 4.868616 5.588845 0.983047 2.968771 2.913716 8.932996 0.000000 3.613482 3.117827 3.803949 3.309889 5.035096 5.942733 1.621394 3.664481 1.966670 9.233515 1.041842 0.000000 3.441271 3.954769 3.439963 4.652573 2.444651 1.074190 5.484232 6.436984 7.068016 2.970022 6.342366 6.793967 0.000000 3.960779 4.726295 3.779459 5.032425 2.928518 1.716980 6.207074 6.957274 7.499346 2.005963 7.019851 7.392313 1.036543 0.000000 3.654302 3.101333 3.346878 3.919001 5.040114 5.592314 1.622702 1.997229 3.404220 8.711583 1.042558 1.686655 6.243268 6.845676 0.000000 3.551551 3.891233 3.279841 4.874662 2.916157 1.655082 5.229886 5.756358 7.095060 3.473882 6.024632 6.582670 0.969063 1.619247 5.810490 0.000000 4.190591 4.050995 4.470269 3.386473 5.551475 6.644769 2.924958 4.864904 0.965656 9.783588 2.509864 1.468459 7.586421 8.073085 3.003165 7.507314 0.000000 4.633688 4.661419 4.652719 3.842871 6.022218 7.054048 3.499151 4.773468 1.527793 9.996791 2.959757 1.991858 7.955408 8.358252 3.149899 7.828897 0.965401 0.000000 4.289707 4.035714 3.496231 4.705088 5.581006 5.889750 2.931957 0.965255 4.409093 8.577236 2.505782 2.990374 6.370644 6.838459 1.463433 5.798232 4.050521 3.887937 0.000000 3.768026 3.786799 2.757851 4.282050 4.969089 5.199956 3.081700 1.528540 4.443308 7.699268 2.922444 3.335622 5.648529 6.027262 1.969222 5.092133 4.287518 4.120742 0.965837 0.000000 4.973971 5.956365 4.622653 5.836844 3.985770 3.029214 7.357558 7.871874 8.282945 0.964931 8.106769 8.380386 2.515557 1.479106 7.852378 2.960369 8.913461 9.089842 7.691380 6.798912 0.000000 4.835846 5.965986 4.592260 5.494113 3.822233 3.162677 7.375258 8.130305 7.953539 1.527687 8.118117 8.274512 2.955523 2.001266 7.920658 3.542673 8.655662 8.823590 7.838503 6.940332 0.965050 0.000000 2.047608 2.573779 3.170612 2.658666 0.965110 1.928786 4.256164 6.605223 5.113897 5.090530 5.187225 5.325174 2.916913 3.478446 5.526747 3.500427 5.789127 6.375994 6.245534 5.724379 4.562496 4.361510 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:-.2038,-.6955,.1126;.4941,-.4436,1.3298;-.2779,.4832,-.6236;.5029,-1.6667,-.6007;-1.5668,-1.1395,.3995;-2.5394,-.228,.7214;2.1328,.1334,1.1445;2.3817,3.3113,.2065;3.08,-1.7414,-1.0388;-5.7897,.4353,-.7302;3.0031,.4795,.8456;3.3772,-.2151,.1652;-3.3385,.4536,.9466;-3.9806,.4973,.1342;2.8072,1.3638,.3293;-2.9563,1.3361,1.0664;3.8534,-1.2154,-.7987;4.0967,-.7554,-1.6118;2.5076,2.586,-.4178;1.6391,2.456,-.8198;-4.8816,.5433,-1.038;-4.7117,-.2388,-1.5772;-1.6071,-1.8932,1.0009; 1.3446050 0.3717540 0.3371309 -24.65268 -24.64407 -24.64187 -19.18608 -19.18603 -19.16051 -19.15963 -19.15929 -19.13580 -6.85672 -1.20595 -1.16223 -1.15749 -1.09205 -1.08957 -1.05102 -1.04692 -1.04353 -1.02093 -0.59332 -0.58473 -0.58386 -0.58309 -0.57631 -0.55940 -0.55810 -0.55799 -0.53581 -0.50868 -0.50223 -0.45744 -0.44907 -0.43187 -0.42818 -0.42170 -0.41728 -0.41264 -0.40403 -0.39556 -0.38908 -0.37288 -0.36841 -0.35714 -0.35676 -0.35292 -0.33598 -0.01050 0.00631 0.01879 0.02869 0.04849 0.06015 0.07997 0.09448 0.10391 0.11109 0.12162 0.12447 0.12675 0.13634 0.14233 0.14716 0.15237 0.15833 0.16084 0.16939 0.17236 0.17696 0.18573 0.19175 0.19404 0.20150 0.20459 0.21343 0.22501 0.23122 0.23278 0.24472 0.25762 0.26064 0.26337 0.27451 0.27612 0.27967 0.28846 0.29926 0.30339 0.31054 0.31851 0.32120 0.33627 0.35071 0.35484 0.36270 0.36887 0.38081 0.39753 0.42781 0.43507 0.44573 0.47575 0.48117 0.48408 0.49115 0.50460 0.50857 0.51398 0.52698 0.52913 0.53703 0.54171 0.56623 0.59153 0.60319 0.60679 0.61567 0.62541 0.64507 0.65025 0.75533 0.89432 0.91398 0.91812 0.92279 0.92789 0.94329 0.95685 0.96519 0.98182 0.99187 0.99990 1.00174 1.01397 1.02424 1.03187 1.04355 1.05636 1.07507 1.09928 1.15097 1.16118 1.18640 1.21690 1.22785 1.23028 1.26936 1.27016 1.28980 1.30111 1.31564 1.32951 1.34910 1.37074 1.37941 1.38913 1.40704 1.41112 1.41868 1.42437 1.43027 1.44556 1.45334 1.47592 1.48031 1.50595 1.51963 1.53669 1.56157 1.59055 1.60392 1.61418 1.62626 1.64413 1.64955 1.67347 1.68727 1.72221 1.73147 1.81622 1.82251 1.84367 1.86420 1.91276 1.95349 1.95834 1.96932 1.97768 1.98875 2.01832 2.02465 2.03432 2.04821 2.06836 2.11101 2.18980 2.22705 2.26588 2.28785 2.31545 2.34291 2.34826 2.39103 2.45196 2.53936 2.56312 2.57936 2.59188 2.59840 2.60936 2.64687 2.66512 2.73621 2.76465 2.77692 2.81122 2.85470 3.08851 3.09735 3.12281 3.13620 3.16351 3.16581 3.17426 3.18702 3.24730 3.26655 3.27824 3.28069 3.28608 3.29171 3.29365 3.29642 3.47748 3.49684 3.50220 3.62630 3.67758 3.68469 3.77136 3.79048 3.80000 3.81619 3.82681 3.83032 3.84692 3.85017 3.85705 3.86124 3.86515 3.87698 3.88843 3.90626 3.91463 3.95972 3.97591 4.09834 4.24310 4.25750 4.38808 4.64389 4.65863 4.92961 4.94168 4.95859 5.00770 5.07792 5.14451 5.26692 5.31929 5.35688 5.39200 5.52014 5.57873 5.57973 5.58103 5.67904 5.69767 5.79613 5.87059 6.28653 6.29226 6.38423 6.39725 6.45007 6.46506 6.52695 6.57999 6.61221 14.55925 49.83471 49.84255 49.86965 49.88309 49.89535 49.92800 66.82851 66.83309 66.84327 1-A. -5.8981 4.4271 -0.5996 7.3990 17.1163 -41.7969 -55.1789 7.6830 -5.8285 5.3327 43.7361 -15.1771 -28.5590 7.6830 -5.8285 5.3327 -278.6800 50.0763 -16.0911 8.7370 3.8865 -63.7912 6.3705 -7.4796 20.2384 2.4195 -921.4146 -393.7053 -269.7036 64.6066 64.7086 90.1135 26.1438 -23.6687 16.3094 -512.4701 -404.0124 -131.0845 110.4128 -7.3302 0.8695 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:-.2486,.5348,-.5514;.6274,-.2842,-1.3367;-.0851,.1996,.8132;.1306,1.8901,-.7513;-1.6364,.3146,-.9001;-2.2417,-.8793,-.4105;2.3705,-.2572,-.9501;2.528,-1.4134,2.1587;1.8756,2.5357,-.6632;-5.4735,-1.5095,1.1456;3.1676,.0403,-.4561;3.1384,1.074,-.5195;-2.6933,-1.7555,-.0244;-3.4829,-1.4993,.5872;2.9629,-.205,.5282;-2.032,-2.2242,.5097;2.8501,2.5474,-.6731;3.114,3.0318,.121;2.4237,-.4844,1.9116;1.4711,-.3583,1.7578;-4.6468,-1.1344,1.4792;-4.7843,-.177,1.4857;-1.819,.4588,-1.8375; 0.000000 1.433539 0.000000 1.414624 2.316002 0.000000 1.421485 2.305888 2.313455 0.000000 1.447729 2.382027 2.314161 2.371968 0.000000 2.447869 3.073152 2.704207 3.662475 1.425422 0.000000 2.765173 1.785636 3.057419 3.109297 4.047792 4.685203 0.000000 4.341574 4.135817 3.352596 5.012827 5.448335 5.443923 3.320568 0.000000 2.920382 3.156496 3.388452 1.862731 4.162124 5.355279 2.850897 4.897318 0.000000 5.861552 6.699585 5.662738 6.823548 4.715494 3.641790 8.215145 8.065962 8.581650 0.000000 3.453132 2.707989 3.495158 3.568231 4.832228 5.487134 0.983835 3.059276 2.817636 8.923870 0.000000 3.429870 2.969479 3.596059 3.125202 4.849772 5.724841 1.596052 3.705710 1.936962 9.143976 1.036081 0.000000 3.391066 3.861866 3.365506 4.668270 2.483835 1.058581 5.361323 5.669632 6.300574 3.026375 6.144996 6.500782 0.000000 3.986776 4.698177 3.805627 5.131938 2.985329 1.708856 6.178094 6.213578 6.823393 2.067430 6.905661 7.189518 1.031109 0.000000 3.467922 2.989719 3.087849 3.748129 4.843881 5.331402 1.593432 2.075505 3.180106 8.558926 1.034824 1.662646 5.890790 6.574734 0.000000 3.452308 3.774342 3.123697 4.816065 2.930879 1.643005 5.038106 4.916342 6.269149 3.571968 5.752974 6.218623 0.970697 1.623789 5.387624 0.000000 3.696979 3.660413 4.041863 2.798945 5.016497 6.143162 2.858763 4.879570 0.974622 9.436544 2.536397 1.509130 7.047327 7.620462 3.005245 6.928386 0.000000 4.242005 4.393634 4.328382 3.311396 5.567028 6.653096 3.538057 4.924959 1.547483 9.768239 3.047138 2.060033 7.527555 8.016732 3.265851 7.366050 0.966902 0.000000 3.774384 3.717259 2.822755 4.241149 5.002814 5.226293 2.871203 0.966930 4.006338 8.000192 2.536630 2.974821 5.616673 6.137776 1.510814 4.984530 4.006741 4.005797 0.000000 3.014483 3.208302 1.903928 3.625988 4.144093 4.331019 2.855188 1.546276 3.794770 7.065888 2.817511 3.165088 4.740247 5.216725 1.939327 4.160623 4.031649 4.107495 0.973160 0.000000 5.123731 6.038973 4.799168 6.078256 4.101603 3.069199 7.477503 7.212279 7.784636 0.967216 8.135669 8.335519 2.542174 1.511088 7.724940 2.994094 8.625006 8.912421 7.113414 6.173131 0.000000 5.022800 6.104471 4.762028 5.782115 3.980378 3.248627 7.558514 7.446573 7.505386 1.538307 8.188423 8.267735 3.024013 2.061456 7.806177 3.566376 8.388493 8.633764 7.227091 6.263892 0.967260 0.000000 2.031272 2.605359 3.178073 2.651287 0.965837 2.001430 4.341905 6.194438 4.398047 5.111581 5.191297 5.166421 2.992459 3.532959 5.376202 3.571195 5.245838 5.898378 5.739832 4.941500 4.640560 4.499012 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:-.0234,-.7077,.0967;.6293,-.4437,1.3454;-.1416,.5052,-.6216;.7936,-1.6107,-.6366;-1.3556,-1.2385,.2954;-2.3677,-.3109,.6788;2.2283,.3499,1.3038;1.6305,3.3019,-.0943;2.6298,-1.4259,-.89;-5.792,.167,-.465;3.0134,.7464,.8629;3.327,.0199,.1941;-3.1205,.386,.94;-3.8527,.3955,.214;2.6241,1.5229,.3005;-2.7148,1.2671,.9771;3.5497,-1.1363,-.7499;3.8584,-.8205,-1.6101;1.8618,2.4932,-.5713;1.0264,2.0074,-.6862;-4.9348,.4112,-.8405;-4.7561,-.251,-1.5225;-1.3682,-2.0376,.8378; 1.3996642 0.4059405 0.3661731 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.99D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 -2.32047886e+00 1.74175093e+00 -2.35902623e-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 -0.007221358 -0.001251607 -0.002566402 0.007190165 -0.004572307 -0.003958286 0.001147573 -0.002442994 0.008662648 0.003135750 0.008640773 -0.001960503 -0.001957218 0.000465472 -0.000766434 0.000407449 0.001226563 -0.000583320 -0.001064794 -0.000405383 -0.000305298 0.001476549 -0.002438443 0.000499461 -0.003619007 0.000709697 -0.001258503 -0.002692705 -0.001896264 0.000170371 -0.000108361 0.000564752 -0.000100618 0.000035423 -0.003018933 0.000083263 -0.000648020 -0.001973273 0.001689255 0.001723803 -0.000686929 -0.001353909 0.000248662 0.000479481 -0.003051813 0.000897014 -0.001027501 0.000084437 0.001185995 0.001028018 -0.000813262 0.001624289 0.001411672 0.002092471 0.000470800 0.000187247 0.001634493 -0.002780682 0.001194219 0.000985495 -0.000383281 -0.000330086 0.001131237 0.000192123 0.003227212 0.000248336 0.000739831 0.000908615 -0.000563120 0.008662648 0.002508025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016026853650 -784.016056866544 -0.000030012895 -784.016057032699 -0.000000166155 -784.016057130204 -0.000000097505 -784.016057135767 -0.000000005562 -784.016057135969 -0.000000000202 -784.016057136046 -0.000000000077 -784.016057136 7 7.814110876267e+02 -3.178904515864e+03 9.468618658395e+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) PT19184.900S Wed Jun 28 20:53:32 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 1.047450 -0.473910 -0.457746 -0.478535 -0.829084 0.595266 0.404450 0.339849 0.338358 0.345769 -0.691150 0.546222 -0.638817 0.550750 0.551695 0.360994 -0.603602 0.332041 -0.622232 0.344441 -0.634691 0.342983 0.329497 1.00000 -24.65564 -24.65475 -24.65329 -19.19510 -19.19495 -19.15775 -19.15267 -19.15156 -19.13935 -6.86825 -1.20920 -1.16673 -1.16461 -1.09934 -1.09614 -1.04381 -1.04109 -1.03611 -1.02515 -0.59717 -0.59108 -0.58917 -0.58514 -0.58175 -0.55702 -0.55648 -0.55358 -0.53896 -0.51283 -0.50689 -0.45698 -0.44961 -0.43588 -0.43321 -0.42422 -0.41658 -0.41217 -0.40667 -0.40181 -0.39704 -0.38156 -0.37474 -0.35599 -0.35134 -0.34833 -0.34031 -0.01009 0.00945 0.02061 0.02977 0.04951 0.06424 0.08457 0.09391 0.10721 0.11484 0.12133 0.12744 0.13223 0.14095 0.14488 0.15219 0.15385 0.16058 0.16202 0.17100 0.17551 0.17840 0.18756 0.19374 0.19676 0.20449 0.20627 0.21153 0.22021 0.23458 0.24462 0.25158 0.25453 0.25833 0.26696 0.27190 0.27880 0.28271 0.28779 0.29592 0.30017 0.30557 0.31310 0.31703 0.33261 0.35088 0.35390 0.36285 0.38141 0.39921 0.41758 0.44032 0.45711 0.47263 0.47589 0.48493 0.48658 0.49758 0.49974 0.51603 0.51801 0.52296 0.53170 0.54565 0.55667 0.57192 0.58013 0.59632 0.60584 0.61781 0.62982 0.63304 0.66111 0.76319 0.89663 0.91337 0.92250 0.93194 0.93940 0.95351 0.96096 0.97372 0.98202 0.99777 1.00847 1.01069 1.01703 1.02952 1.03619 1.06204 1.07363 1.07975 1.10082 1.16722 1.17648 1.19223 1.21507 1.22089 1.24602 1.25133 1.27188 1.27761 1.31071 1.31438 1.33976 1.35708 1.36412 1.36714 1.38006 1.38973 1.39862 1.41338 1.42043 1.42545 1.43946 1.44914 1.45402 1.46577 1.48844 1.52440 1.54184 1.57453 1.58800 1.59184 1.60414 1.61710 1.63697 1.64780 1.67132 1.70490 1.71613 1.74036 1.80637 1.82817 1.82902 1.86602 1.90597 1.95235 1.96290 1.97342 1.98258 1.99879 2.00303 2.04889 2.05470 2.10809 2.16863 2.18837 2.20991 2.21794 2.25639 2.27082 2.31971 2.34811 2.37465 2.40991 2.42327 2.52028 2.55788 2.58192 2.59248 2.62906 2.65407 2.67284 2.69368 2.73567 2.76074 2.76788 2.79426 2.87567 3.09931 3.10611 3.11111 3.12460 3.13488 3.15901 3.17014 3.18552 3.23257 3.25093 3.25668 3.27708 3.28075 3.28788 3.29276 3.31987 3.45240 3.50173 3.51842 3.64674 3.67679 3.68050 3.76624 3.78669 3.80345 3.81429 3.82034 3.82558 3.83227 3.83719 3.84664 3.85406 3.85688 3.88280 3.89255 3.89528 3.90783 3.94619 3.95480 4.08265 4.20633 4.22685 4.36228 4.63592 4.65855 4.93664 4.94689 4.95851 5.00836 5.07074 5.16095 5.26340 5.33180 5.34655 5.38232 5.51875 5.57788 5.60066 5.60288 5.63768 5.65661 5.71229 5.81570 6.28327 6.29655 6.38633 6.39508 6.47885 6.49220 6.57382 6.59682 6.63602 14.53140 49.82827 49.84241 49.87398 49.87534 49.89747 49.93376 66.82056 66.82411 66.83802 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 1.083264 -0.470700 -0.487005 -0.497091 -0.797425 0.577603 0.384007 0.343273 0.341455 0.346357 -0.573219 0.507871 -0.614646 0.559029 0.506348 0.367691 -0.640839 0.334181 -0.662781 0.362132 -0.644771 0.342627 0.332640 1.00000 -3.11443106e+00 1.46606951e+00 1.45449069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9161 3.7264 0.3697 8.7571 9.6069 -45.9835 -56.5229 9.5535 -3.5333 4.9732 40.5734 -15.0170 -25.5564 9.5535 -3.5333 4.9732 -269.0315 42.8316 -13.7828 -8.0272 -12.3867 -51.0329 2.6572 -9.1677 21.6228 -1.2729 -778.1472 -395.1851 -256.8883 160.3709 18.3291 74.8621 13.4284 -3.0763 19.0169 -524.3194 -367.5164 -142.0680 86.6976 -5.6039 -7.5539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0160571 3.043E-9 1.648E-5 28.8921449,-9.0752727,-19.8168722,10.0908045,1.8496007,-2.9450431 C01 [X(B1F3H13O6)] -2.4457569 -2.0593116 1.2836296 0.000016735 -0.000025526 -0.000022388 -0.000010844 -0.000013450 0.000014301 -0.000003552 0.000013051 -0.000000442 -0.000002863 -0.000010799 -0.000027357 -0.000005199 -0.000028687 -0.000007184 0.000004728 -0.000009977 0.000003694 0.000010889 -0.000011814 0.000015209 -0.000005358 0.000038122 0.000031917 -0.000001294 -0.000007060 -0.000036687 0.000001549 0.000002107 0.000006553 0.000003132 0.000002038 0.000013341 -0.000000698 0.000000728 -0.000006859 0.000001399 -0.000007217 0.000026472 0.000015322 -0.000006786 0.000005551 -0.000002879 0.000011569 0.000012923 0.000001933 0.000000340 0.000030493 -0.000008552 -0.000005441 -0.000031315 -0.000006649 0.000005944 -0.000039077 0.000001581 0.000039860 0.000019447 -0.000006841 0.000030047 0.000009632 -0.000006144 0.000010368 0.000008778 -0.000004210 0.000008431 -0.000013321 0.000007817 -0.000035847 -0.000013682 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:-.2486,.5348,-.5514;.6274,-.2842,-1.3367;-.0851,.1996,.8132;.1306,1.8901,-.7513;-1.6364,.3146,-.9001;-2.2417,-.8794,-.4105;2.3705,-.2572,-.9501;2.528,-1.4133,2.1587;1.8756,2.5357,-.6632;-5.4735,-1.5095,1.1456;3.1676,.0403,-.4561;3.1384,1.074,-.5195;-2.6933,-1.7555,-.0244;-3.4829,-1.4993,.5872;2.9629,-.205,.5282;-2.032,-2.2242,.5097;2.8501,2.5474,-.6731;3.114,3.0318,.121;2.4237,-.4844,1.9116;1.4711,-.3583,1.7578;-4.6468,-1.1344,1.4792;-4.7843,-.177,1.4857;-1.819,.4588,-1.8375; Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF35 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:-.2486,.5348,-.5514;.6274,-.2842,-1.3367;-.0851,.1996,.8132;.1306,1.8901,-.7513;-1.6364,.3146,-.9001;-2.2417,-.8793,-.4105;2.3705,-.2572,-.9501;2.528,-1.4134,2.1587;1.8756,2.5357,-.6632;-5.4735,-1.5095,1.1456;3.1676,.0403,-.4561;3.1384,1.074,-.5195;-2.6933,-1.7555,-.0244;-3.4829,-1.4993,.5872;2.9629,-.205,.5282;-2.032,-2.2242,.5097;2.8501,2.5474,-.6731;3.114,3.0318,.121;2.4237,-.4844,1.9116;1.4711,-.3583,1.7578;-4.6468,-1.1344,1.4792;-4.7843,-.177,1.4857;-1.819,.4588,-1.8375; Optimization basicity/ CONF35 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/CONF35/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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4335 1.4146 1.4215 1.4477 1.7856 1.4254 0.9658 1.0586 0.9838 0.9669 0.9746 0.9672 1.0361 1.0348 1.5091 1.0311 0.9707 1.5111 1.5108 0.9669 0.9732 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 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 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 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.8092 107.735 111.5274 109.3158 107.8902 111.5184 117.9894 116.8534 113.1027 112.2155 104.3707 104.2215 106.8081 109.7146 108.0455 108.3816 100.27 105.6971 110.6956 111.9095 105.691 100.4112 111.1645 105.3494 110.6442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 8 9 1 20 1 8 9 1 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.5722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 160.4681 170.5471 180.4289 170.2473 178.7125 163.8436 182.2203 180.2981 181.1231 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 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -55.8321 62.5795 -174.7278 76.2995 -56.289 -43.1423 -175.7307 -163.2017 64.2099 -52.2096 55.1465 118.7596 1.2122 -107.8508 134.6019 32.717 142.8281 -75.1899 34.9212 80.8565 -29.5179 -171.3511 78.2745 119.9093 3.2336 -122.1673 121.157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00093 0.00151 0.00220 0.00264 0.00351 0.00438 0.00680 0.01043 0.01141 0.01273 0.01590 0.01854 0.02050 0.02396 0.02457 0.02613 0.02827 0.02957 0.03031 0.03126 0.03298 0.03666 0.03793 0.04129 0.04439 0.04473 0.04638 0.05193 0.05398 0.05750 0.07159 0.07666 0.08264 0.08489 0.08759 0.09113 0.09417 0.09622 0.09758 0.11114 0.13632 0.16602 0.19134 0.24504 0.25934 0.29050 0.31228 0.33520 0.35084 0.35341 0.38486 0.44536 0.47938 0.48851 0.50940 0.51995 0.52075 0.52160 0.52191 0.52595 0.57758 0.92667 Angle between quadratic step and forces= 72.43 degrees. 1 2 0.00117154 0.00000072 0.00000033 0.00000002 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 2.70900 2.67325 2.68622 2.73581 3.37436 2.69366 1.82517 2.00043 1.85918 1.82723 1.84177 1.82777 1.95791 1.95553 2.85184 1.94851 1.83435 2.85554 2.85503 1.82718 1.83901 1.82786 1.89908 1.88033 1.94652 1.90792 1.88304 1.94636 2.05930 2.03948 1.97401 1.95853 1.82161 1.81901 1.86415 1.91488 1.88575 1.89162 1.75004 1.84476 1.93200 1.95319 1.84466 1.75251 1.94019 1.83869 1.93110 3.13413 2.80070 2.97661 3.14908 2.97138 3.11912 2.85961 3.18034 3.14680 3.16119 -0.97445 1.09222 -3.04957 1.33168 -0.98243 -0.75297 -3.06708 -2.84841 1.12067 -0.91123 0.96249 2.07275 0.02116 -1.88235 2.34925 0.57102 2.49282 -1.31231 0.60949 1.41121 -0.51518 -2.99064 1.36615 2.09281 0.05644 -2.13222 2.11459 -0.00002 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 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00004 0.00005 0.00010 0.00173 -0.00076 0.00000 0.00026 -0.00008 0.00001 0.00000 -0.00001 0.00015 -0.00001 -0.00058 -0.00019 -0.00001 0.00064 0.00007 0.00000 0.00002 -0.00000 0.00009 0.00010 0.00004 -0.00007 -0.00005 -0.00011 0.00033 0.00024 0.00001 0.00017 0.00006 -0.00001 0.00007 0.00003 0.00005 -0.00004 0.00011 0.00003 -0.00017 -0.00014 -0.00006 -0.00008 -0.00005 -0.00003 -0.00003 -0.00003 -0.00084 0.00042 0.00004 0.00002 -0.00006 -0.00069 0.00005 0.00000 -0.00015 -0.00016 -0.00013 -0.00018 0.00107 0.00056 0.00097 0.00045 0.00115 0.00064 0.00032 0.00030 -0.00089 -0.00088 -0.00043 -0.00041 0.00033 0.00044 0.00021 0.00031 -0.00121 -0.00103 -0.00111 -0.00094 -0.00013 -0.00003 -0.00005 0.00004 -0.00023 0.00004 0.00005 0.00010 0.00173 -0.00076 0.00000 0.00026 -0.00008 0.00001 0.00000 -0.00001 0.00015 -0.00001 -0.00058 -0.00019 -0.00001 0.00064 0.00007 0.00000 0.00002 -0.00000 0.00009 0.00010 0.00004 -0.00007 -0.00005 -0.00011 0.00033 0.00024 0.00001 0.00017 0.00006 -0.00001 0.00007 0.00003 0.00005 -0.00004 0.00011 0.00003 -0.00017 -0.00014 -0.00006 -0.00008 -0.00005 -0.00003 -0.00003 -0.00003 -0.00084 0.00042 0.00004 0.00002 -0.00006 -0.00069 0.00005 0.00000 -0.00015 -0.00016 -0.00013 -0.00018 0.00107 0.00056 0.00097 0.00045 0.00115 0.00064 0.00032 0.00030 -0.00089 -0.00088 -0.00043 -0.00041 0.00033 0.00044 0.00021 0.00031 -0.00121 -0.00103 -0.00111 -0.00094 -0.00013 -0.00003 -0.00005 0.00004 2.70877 2.67329 2.68627 2.73592 3.37609 2.69290 1.82517 2.00069 1.85909 1.82724 1.84177 1.82777 1.95806 1.95552 2.85126 1.94833 1.83434 2.85618 2.85510 1.82718 1.83902 1.82785 1.89917 1.88043 1.94656 1.90785 1.88299 1.94625 2.05964 2.03971 1.97403 1.95870 1.82167 1.81900 1.86423 1.91491 1.88580 1.89158 1.75016 1.84479 1.93184 1.95305 1.84459 1.75243 1.94014 1.83866 1.93107 3.13410 2.79986 2.97703 3.14911 2.97139 3.11907 2.85892 3.18039 3.14680 3.16104 -0.97461 1.09208 -3.04975 1.33275 -0.98187 -0.75200 -3.06663 -2.84725 1.12131 -0.91091 0.96279 2.07185 0.02028 -1.88278 2.34883 0.57135 2.49326 -1.31210 0.60980 1.41001 -0.51621 -2.99176 1.36521 2.09269 0.05640 -2.13228 2.11463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003032 0.001172 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.695139e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 666.6246372605 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) -0.0207545943 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433539 0.000000 1.414624 2.316002 0.000000 1.421485 2.305888 2.313455 0.000000 1.447729 2.382027 2.314161 2.371968 0.000000 2.447869 3.073152 2.704207 3.662475 1.425422 0.000000 2.765173 1.785636 3.057419 3.109297 4.047792 4.685203 0.000000 4.341574 4.135817 3.352596 5.012827 5.448335 5.443923 3.320568 0.000000 2.920382 3.156496 3.388452 1.862731 4.162124 5.355279 2.850897 4.897318 0.000000 5.861552 6.699585 5.662738 6.823548 4.715494 3.641790 8.215145 8.065962 8.581650 0.000000 3.453132 2.707989 3.495158 3.568231 4.832228 5.487134 0.983835 3.059276 2.817636 8.923870 0.000000 3.429870 2.969479 3.596059 3.125202 4.849772 5.724841 1.596052 3.705710 1.936962 9.143976 1.036081 0.000000 3.391066 3.861866 3.365506 4.668270 2.483835 1.058581 5.361323 5.669632 6.300574 3.026375 6.144996 6.500782 0.000000 3.986776 4.698177 3.805627 5.131938 2.985329 1.708856 6.178094 6.213578 6.823393 2.067430 6.905661 7.189518 1.031109 0.000000 3.467922 2.989719 3.087849 3.748129 4.843881 5.331402 1.593432 2.075505 3.180106 8.558926 1.034824 1.662646 5.890790 6.574734 0.000000 3.452308 3.774342 3.123697 4.816065 2.930879 1.643005 5.038106 4.916342 6.269149 3.571968 5.752974 6.218623 0.970697 1.623789 5.387624 0.000000 3.696979 3.660413 4.041863 2.798945 5.016497 6.143162 2.858763 4.879570 0.974622 9.436544 2.536397 1.509130 7.047327 7.620462 3.005245 6.928386 0.000000 4.242005 4.393634 4.328382 3.311396 5.567028 6.653096 3.538057 4.924959 1.547483 9.768239 3.047138 2.060033 7.527555 8.016732 3.265851 7.366050 0.966902 0.000000 3.774384 3.717259 2.822755 4.241149 5.002814 5.226293 2.871203 0.966930 4.006338 8.000192 2.536630 2.974821 5.616673 6.137776 1.510814 4.984530 4.006741 4.005797 0.000000 3.014483 3.208302 1.903928 3.625988 4.144093 4.331019 2.855188 1.546276 3.794770 7.065888 2.817511 3.165088 4.740247 5.216725 1.939327 4.160623 4.031649 4.107495 0.973160 0.000000 5.123731 6.038973 4.799168 6.078256 4.101603 3.069199 7.477503 7.212279 7.784636 0.967216 8.135669 8.335519 2.542174 1.511088 7.724940 2.994094 8.625006 8.912421 7.113414 6.173131 0.000000 5.022800 6.104471 4.762028 5.782115 3.980378 3.248627 7.558514 7.446573 7.505386 1.538307 8.188423 8.267735 3.024013 2.061456 7.806177 3.566376 8.388493 8.633764 7.227091 6.263892 0.967260 0.000000 2.031272 2.605359 3.178073 2.651287 0.965837 2.001430 4.341905 6.194438 4.398047 5.111581 5.191297 5.166421 2.992459 3.532959 5.376202 3.571195 5.245838 5.898378 5.739832 4.941500 4.640560 4.499012 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:-.0234,-.7077,.0967;.6293,-.4437,1.3454;-.1416,.5052,-.6216;.7936,-1.6107,-.6366;-1.3556,-1.2385,.2954;-2.3677,-.3109,.6788;2.2283,.3499,1.3038;1.6305,3.3019,-.0943;2.6298,-1.4259,-.89;-5.792,.167,-.465;3.0134,.7464,.8629;3.327,.0199,.1941;-3.1205,.386,.94;-3.8527,.3955,.214;2.6241,1.5229,.3005;-2.7148,1.2671,.9771;3.5497,-1.1363,-.7499;3.8584,-.8205,-1.6101;1.8618,2.4932,-.5713;1.0264,2.0074,-.6862;-4.9348,.4112,-.8405;-4.7561,-.251,-1.5225;-1.3682,-2.0376,.8378; 1.3996642 0.4059405 0.3661731 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.99D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016057136048 -784.016057136 1 7.814110831336e+02 -3.178904511830e+03 9.468618662990e+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= 2.83D+01 1.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.73D+00 1.44D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.74D-02 1.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.05D-05 7.40D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.68D-08 2.46D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.45D-11 8.73D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.28D-14 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.150 -2.431 79.376 0.561 1.131 74.107 76.245 -1.466 75.976 -0.039 1.092 71.459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3528.900S Wed Jun 28 21:01:00 2023 -24.65564 -24.65475 -24.65329 -19.19510 -19.19495 -19.15775 -19.15267 -19.15156 -19.13935 -6.86825 -1.20920 -1.16673 -1.16461 -1.09934 -1.09614 -1.04381 -1.04109 -1.03611 -1.02515 -0.59717 -0.59108 -0.58917 -0.58514 -0.58175 -0.55702 -0.55648 -0.55358 -0.53896 -0.51283 -0.50689 -0.45698 -0.44961 -0.43588 -0.43321 -0.42422 -0.41658 -0.41217 -0.40667 -0.40180 -0.39704 -0.38156 -0.37474 -0.35599 -0.35134 -0.34833 -0.34031 -0.01009 0.00945 0.02061 0.02977 0.04951 0.06424 0.08457 0.09391 0.10721 0.11484 0.12133 0.12744 0.13223 0.14095 0.14488 0.15219 0.15385 0.16058 0.16202 0.17100 0.17551 0.17840 0.18756 0.19374 0.19676 0.20449 0.20627 0.21153 0.22021 0.23458 0.24462 0.25158 0.25453 0.25833 0.26696 0.27190 0.27880 0.28271 0.28779 0.29592 0.30017 0.30557 0.31310 0.31703 0.33261 0.35088 0.35390 0.36285 0.38141 0.39921 0.41758 0.44032 0.45711 0.47263 0.47589 0.48493 0.48658 0.49758 0.49974 0.51603 0.51801 0.52296 0.53170 0.54565 0.55667 0.57192 0.58013 0.59632 0.60584 0.61781 0.62982 0.63304 0.66111 0.76319 0.89663 0.91337 0.92250 0.93194 0.93940 0.95351 0.96096 0.97372 0.98202 0.99777 1.00847 1.01069 1.01703 1.02952 1.03619 1.06204 1.07363 1.07975 1.10082 1.16722 1.17648 1.19223 1.21507 1.22089 1.24602 1.25133 1.27188 1.27761 1.31071 1.31438 1.33976 1.35708 1.36412 1.36714 1.38006 1.38973 1.39862 1.41338 1.42043 1.42545 1.43946 1.44914 1.45402 1.46577 1.48844 1.52440 1.54184 1.57453 1.58800 1.59184 1.60414 1.61710 1.63697 1.64780 1.67132 1.70490 1.71613 1.74036 1.80637 1.82817 1.82902 1.86602 1.90597 1.95235 1.96290 1.97342 1.98258 1.99879 2.00303 2.04889 2.05470 2.10809 2.16863 2.18837 2.20991 2.21794 2.25639 2.27082 2.31971 2.34811 2.37465 2.40991 2.42327 2.52028 2.55788 2.58192 2.59248 2.62906 2.65407 2.67284 2.69368 2.73567 2.76074 2.76788 2.79426 2.87567 3.09931 3.10611 3.11111 3.12460 3.13488 3.15901 3.17014 3.18552 3.23257 3.25093 3.25668 3.27708 3.28075 3.28788 3.29276 3.31987 3.45240 3.50173 3.51842 3.64674 3.67679 3.68050 3.76624 3.78669 3.80345 3.81429 3.82034 3.82558 3.83227 3.83719 3.84664 3.85406 3.85688 3.88280 3.89255 3.89528 3.90783 3.94619 3.95480 4.08265 4.20633 4.22685 4.36228 4.63592 4.65855 4.93664 4.94689 4.95851 5.00836 5.07074 5.16095 5.26340 5.33180 5.34655 5.38232 5.51875 5.57788 5.60066 5.60288 5.63767 5.65661 5.71229 5.81570 6.28327 6.29655 6.38633 6.39508 6.47885 6.49220 6.57382 6.59682 6.63602 14.53140 49.82827 49.84241 49.87398 49.87534 49.89747 49.93376 66.82056 66.82411 66.83802 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 1.083263 -0.470699 -0.487004 -0.497090 -0.797424 0.577603 0.384007 0.343273 0.341455 0.346357 -0.573219 0.507871 -0.614646 0.559029 0.506348 0.367691 -0.640840 0.334182 -0.662781 0.362132 -0.644771 0.342627 0.332640 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.083263 -0.470699 -0.487004 -0.497090 -0.464784 0.825007 0.889677 0.034797 0.042623 0.044212 1.00000 -3.11443152e+00 1.46606974e+00 1.45448710e-01 8.11497994e+01 -2.43094805e+00 7.93763435e+01 5.61135408e-01 1.13145292e+00 7.41071822e+01 -16.5869 -3.6661 0.0004 0.0009 0.0012 14.6896 23.7031 33.0393 43.6249 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 -784.0160571 2.281E-9 1.648E-5 0.1715966 0.1903499 -783.8257072 -783.824763 -783.892732 28.8921407,-9.0752704,-19.8168703,10.0908065,1.8496038,-2.945042 C01 [X(B1F3H13O6)] -2.4457573 -2.0593117 1.2836301 2.5358707 0.1217926 0.0217162 0.0498906 2.2812592 -0.0021611 0.0405171 0.0166692 2.21103 -1.1844435 0.2237464 0.1713401 0.2722668 -0.7922268 -0.200611 0.2101917 -0.2033351 -0.7840515 -0.7332177 0.0376366 -0.1698455 0.0617872 -0.6323434 0.1892604 -0.1835792 0.186526 -1.2727418 -0.87012 -0.3140166 0.0168662 -0.3155642 -1.28775 0.0965711 0.0132054 0.0814542 -0.5886548 -1.5673741 -0.3098968 -0.0936711 -0.3345655 -1.2199287 0.1547088 -0.0812044 0.1328481 -0.8267982 0.6789418 0.548962 -0.2772156 0.6547851 1.369403 -0.493798 -0.3307937 -0.4946738 0.6410795 0.8289891 0.0202848 0.1100053 0.0701569 0.4210662 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2486,.5348,-.5514;.6274,-.2842,-1.3367;-.0851,.1996,.8132;.1306,1.8901,-.7513;-1.6364,.3146,-.9001;-2.2417,-.8794,-.4105;2.3705,-.2572,-.9501;2.528,-1.4133,2.1587;1.8756,2.5357,-.6632;-5.4735,-1.5095,1.1456;3.1676,.0403,-.4561;3.1384,1.074,-.5195;-2.6933,-1.7555,-.0244;-3.4829,-1.4993,.5872;2.9629,-.205,.5282;-2.032,-2.2242,.5097;2.8501,2.5474,-.6731;3.114,3.0318,.121;2.4237,-.4844,1.9116;1.4711,-.3583,1.7578;-4.6468,-1.1344,1.4792;-4.7843,-.177,1.4857;-1.819,.4588,-1.8375; 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:-.2486,.5348,-.5514;.6274,-.2842,-1.3367;-.0851,.1996,.8132;.1306,1.8901,-.7513;-1.6364,.3146,-.9001;-2.2417,-.8793,-.4105;2.3705,-.2572,-.9501;2.528,-1.4134,2.1587;1.8756,2.5357,-.6632;-5.4735,-1.5095,1.1456;3.1676,.0403,-.4561;3.1384,1.074,-.5195;-2.6933,-1.7555,-.0244;-3.4829,-1.4993,.5872;2.9629,-.205,.5282;-2.032,-2.2242,.5097;2.8501,2.5474,-.6731;3.114,3.0318,.121;2.4237,-.4844,1.9116;1.4711,-.3583,1.7578;-4.6468,-1.1344,1.4792;-4.7843,-.177,1.4857;-1.819,.4588,-1.8375; 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/ CONF35 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 46 666.6246372605 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) -0.0207545943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433539 0.000000 1.414624 2.316002 0.000000 1.421485 2.305888 2.313455 0.000000 1.447729 2.382027 2.314161 2.371968 0.000000 2.447869 3.073152 2.704207 3.662475 1.425422 0.000000 2.765173 1.785636 3.057419 3.109297 4.047792 4.685203 0.000000 4.341574 4.135817 3.352596 5.012827 5.448335 5.443923 3.320568 0.000000 2.920382 3.156496 3.388452 1.862731 4.162124 5.355279 2.850897 4.897318 0.000000 5.861552 6.699585 5.662738 6.823548 4.715494 3.641790 8.215145 8.065962 8.581650 0.000000 3.453132 2.707989 3.495158 3.568231 4.832228 5.487134 0.983835 3.059276 2.817636 8.923870 0.000000 3.429870 2.969479 3.596059 3.125202 4.849772 5.724841 1.596052 3.705710 1.936962 9.143976 1.036081 0.000000 3.391066 3.861866 3.365506 4.668270 2.483835 1.058581 5.361323 5.669632 6.300574 3.026375 6.144996 6.500782 0.000000 3.986776 4.698177 3.805627 5.131938 2.985329 1.708856 6.178094 6.213578 6.823393 2.067430 6.905661 7.189518 1.031109 0.000000 3.467922 2.989719 3.087849 3.748129 4.843881 5.331402 1.593432 2.075505 3.180106 8.558926 1.034824 1.662646 5.890790 6.574734 0.000000 3.452308 3.774342 3.123697 4.816065 2.930879 1.643005 5.038106 4.916342 6.269149 3.571968 5.752974 6.218623 0.970697 1.623789 5.387624 0.000000 3.696979 3.660413 4.041863 2.798945 5.016497 6.143162 2.858763 4.879570 0.974622 9.436544 2.536397 1.509130 7.047327 7.620462 3.005245 6.928386 0.000000 4.242005 4.393634 4.328382 3.311396 5.567028 6.653096 3.538057 4.924959 1.547483 9.768239 3.047138 2.060033 7.527555 8.016732 3.265851 7.366050 0.966902 0.000000 3.774384 3.717259 2.822755 4.241149 5.002814 5.226293 2.871203 0.966930 4.006338 8.000192 2.536630 2.974821 5.616673 6.137776 1.510814 4.984530 4.006741 4.005797 0.000000 3.014483 3.208302 1.903928 3.625988 4.144093 4.331019 2.855188 1.546276 3.794770 7.065888 2.817511 3.165088 4.740247 5.216725 1.939327 4.160623 4.031649 4.107495 0.973160 0.000000 5.123731 6.038973 4.799168 6.078256 4.101603 3.069199 7.477503 7.212279 7.784636 0.967216 8.135669 8.335519 2.542174 1.511088 7.724940 2.994094 8.625006 8.912421 7.113414 6.173131 0.000000 5.022800 6.104471 4.762028 5.782115 3.980378 3.248627 7.558514 7.446573 7.505386 1.538307 8.188423 8.267735 3.024013 2.061456 7.806177 3.566376 8.388493 8.633764 7.227091 6.263892 0.967260 0.000000 2.031272 2.605359 3.178073 2.651287 0.965837 2.001430 4.341905 6.194438 4.398047 5.111581 5.191297 5.166421 2.992459 3.532959 5.376202 3.571195 5.245838 5.898378 5.739832 4.941500 4.640560 4.499012 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:-.0234,-.7077,.0967;.6293,-.4437,1.3454;-.1416,.5052,-.6216;.7936,-1.6107,-.6366;-1.3556,-1.2385,.2954;-2.3677,-.3109,.6788;2.2283,.3499,1.3038;1.6305,3.3019,-.0943;2.6298,-1.4259,-.89;-5.792,.167,-.465;3.0134,.7464,.8629;3.327,.0199,.1941;-3.1205,.386,.94;-3.8527,.3955,.214;2.6241,1.5229,.3005;-2.7148,1.2671,.9771;3.5497,-1.1363,-.7499;3.8584,-.8205,-1.6101;1.8618,2.4932,-.5713;1.0264,2.0074,-.6862;-4.9348,.4112,-.8405;-4.7561,-.251,-1.5225;-1.3682,-2.0376,.8378; 1.3996642 0.4059405 0.3661731 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.99D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016057136032 -784.016057136 1 7.814110904574e+02 -3.178904515636e+03 9.468618627814e+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. PT88.700S Wed Jun 28 21:01:13 2023 -24.65564 -24.65475 -24.65329 -19.19510 -19.19495 -19.15775 -19.15267 -19.15156 -19.13935 -6.86825 -1.20920 -1.16673 -1.16461 -1.09934 -1.09614 -1.04381 -1.04109 -1.03611 -1.02515 -0.59717 -0.59108 -0.58917 -0.58514 -0.58175 -0.55702 -0.55648 -0.55358 -0.53896 -0.51283 -0.50689 -0.45698 -0.44961 -0.43588 -0.43321 -0.42422 -0.41658 -0.41217 -0.40667 -0.40181 -0.39704 -0.38156 -0.37474 -0.35599 -0.35134 -0.34833 -0.34031 -0.01009 0.00945 0.02061 0.02977 0.04951 0.06424 0.08457 0.09391 0.10721 0.11484 0.12133 0.12744 0.13223 0.14095 0.14488 0.15219 0.15385 0.16058 0.16202 0.17100 0.17551 0.17840 0.18756 0.19374 0.19676 0.20449 0.20627 0.21153 0.22021 0.23458 0.24462 0.25158 0.25453 0.25833 0.26696 0.27190 0.27880 0.28271 0.28779 0.29592 0.30017 0.30557 0.31310 0.31703 0.33261 0.35088 0.35390 0.36285 0.38141 0.39921 0.41758 0.44032 0.45711 0.47263 0.47589 0.48493 0.48658 0.49758 0.49974 0.51603 0.51801 0.52296 0.53170 0.54565 0.55667 0.57192 0.58013 0.59632 0.60584 0.61781 0.62982 0.63304 0.66111 0.76319 0.89663 0.91337 0.92250 0.93194 0.93940 0.95351 0.96096 0.97372 0.98202 0.99777 1.00847 1.01069 1.01703 1.02952 1.03619 1.06204 1.07363 1.07975 1.10082 1.16722 1.17648 1.19223 1.21507 1.22089 1.24602 1.25133 1.27188 1.27761 1.31071 1.31438 1.33976 1.35708 1.36412 1.36714 1.38006 1.38973 1.39862 1.41338 1.42043 1.42545 1.43946 1.44914 1.45402 1.46577 1.48844 1.52440 1.54184 1.57453 1.58800 1.59184 1.60414 1.61710 1.63697 1.64780 1.67132 1.70490 1.71613 1.74036 1.80637 1.82817 1.82902 1.86602 1.90597 1.95235 1.96290 1.97342 1.98258 1.99879 2.00303 2.04889 2.05470 2.10809 2.16863 2.18837 2.20991 2.21794 2.25639 2.27082 2.31971 2.34811 2.37465 2.40991 2.42327 2.52028 2.55788 2.58192 2.59248 2.62906 2.65407 2.67284 2.69368 2.73567 2.76074 2.76788 2.79426 2.87567 3.09931 3.10611 3.11111 3.12460 3.13488 3.15901 3.17014 3.18552 3.23257 3.25093 3.25668 3.27708 3.28075 3.28788 3.29276 3.31987 3.45240 3.50173 3.51842 3.64674 3.67679 3.68050 3.76624 3.78669 3.80345 3.81429 3.82034 3.82558 3.83227 3.83719 3.84664 3.85406 3.85688 3.88280 3.89255 3.89528 3.90783 3.94619 3.95480 4.08265 4.20633 4.22685 4.36228 4.63592 4.65855 4.93664 4.94689 4.95851 5.00836 5.07074 5.16095 5.26340 5.33180 5.34655 5.38232 5.51875 5.57788 5.60066 5.60288 5.63768 5.65661 5.71229 5.81570 6.28327 6.29655 6.38633 6.39508 6.47885 6.49220 6.57382 6.59682 6.63602 14.53140 49.82827 49.84241 49.87398 49.87534 49.89747 49.93376 66.82056 66.82411 66.83802 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 1.083264 -0.470700 -0.487005 -0.497091 -0.797425 0.577603 0.384007 0.343273 0.341455 0.346357 -0.573218 0.507871 -0.614646 0.559029 0.506347 0.367691 -0.640839 0.334181 -0.662781 0.362132 -0.644771 0.342627 0.332640 1.00000 -7.9161 3.7264 0.3697 8.7571 9.6069 -45.9835 -56.5229 9.5535 -3.5333 4.9732 40.5734 -15.0170 -25.5564 9.5535 -3.5333 4.9732 -269.0315 42.8316 -13.7829 -8.0273 -12.3867 -51.0328 2.6572 -9.1677 21.6228 -1.2729 -778.1470 -395.1850 -256.8883 160.3709 18.3291 74.8621 13.4284 -3.0763 19.0169 -524.3194 -367.5164 -142.0680 86.6976 -5.6039 -7.5539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-185 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF35 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160571 RMSD=3.244e-09 Dipole=-2.4457568,-2.0593117,1.2836293 Quadrupole=28.8921472,-9.0752735,-19.8168737,10.0908038,1.8495985,-2.9450439 PG=C01 [X(B1F3H13O6)] 0 -0.248631623 0.5347741115 -0.5513504854 0 0.6274382549 -0.2842132351 -1.3367135174 0 -0.0850565556 0.1995562069 0.8132133843 0 0.1305694231 1.8900766957 -0.7513051537 0 -1.6363687992 0.3146362234 -0.900125068 0 -2.2417370387 -0.8793501386 -0.4104797243 0 2.3705136444 -0.2572127361 -0.9501204995 0 2.5280113404 -1.4133495625 2.1586917878 0 1.8756124803 2.5357009664 -0.6632040907 0 -5.4734940181 -1.5095041242 1.145569293 0 3.1675871118 0.0403106994 -0.4560705 0 3.138429513 1.0740389568 -0.5194743618 0 -2.6932732255 -1.7555026678 -0.0243895032 0 -3.4829317889 -1.4993068955 0.5871567138 0 2.9628773246 -0.205011377 0.5281911788 0 -2.032009115 -2.2242329339 0.5097212795 0 2.8501145052 2.5473847977 -0.6730992315 0 3.1139982441 3.0318289448 0.120990756 0 2.4236811025 -0.4843667617 1.9115884618 0 1.471051873 -0.358317054 1.7578019393 0 -4.6467636394 -1.1343631622 1.4791755061 0 -4.7842994689 -0.1769532171 1.4857249563 0 -1.8189998685 0.4587713082 -1.8375210555 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:-.2486,.5348,-.5514;.6274,-.2842,-1.3367;-.0851,.1996,.8132;.1306,1.8901,-.7513;-1.6364,.3146,-.9001;-2.2417,-.8793,-.4105;2.3705,-.2572,-.9501;2.528,-1.4134,2.1587;1.8756,2.5357,-.6632;-5.4735,-1.5095,1.1456;3.1676,.0403,-.4561;3.1384,1.074,-.5195;-2.6933,-1.7555,-.0244;-3.4829,-1.4993,.5872;2.9629,-.205,.5282;-2.032,-2.2242,.5097;2.8501,2.5474,-.6731;3.114,3.0318,.121;2.4237,-.4844,1.9116;1.4711,-.3583,1.7578;-4.6468,-1.1344,1.4792;-4.7843,-.177,1.4857;-1.819,.4588,-1.8375; 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/ CONF35 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 46 666.6246372605 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) -0.0207545943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433539 0.000000 1.414624 2.316002 0.000000 1.421485 2.305888 2.313455 0.000000 1.447729 2.382027 2.314161 2.371968 0.000000 2.447869 3.073152 2.704207 3.662475 1.425422 0.000000 2.765173 1.785636 3.057419 3.109297 4.047792 4.685203 0.000000 4.341574 4.135817 3.352596 5.012827 5.448335 5.443923 3.320568 0.000000 2.920382 3.156496 3.388452 1.862731 4.162124 5.355279 2.850897 4.897318 0.000000 5.861552 6.699585 5.662738 6.823548 4.715494 3.641790 8.215145 8.065962 8.581650 0.000000 3.453132 2.707989 3.495158 3.568231 4.832228 5.487134 0.983835 3.059276 2.817636 8.923870 0.000000 3.429870 2.969479 3.596059 3.125202 4.849772 5.724841 1.596052 3.705710 1.936962 9.143976 1.036081 0.000000 3.391066 3.861866 3.365506 4.668270 2.483835 1.058581 5.361323 5.669632 6.300574 3.026375 6.144996 6.500782 0.000000 3.986776 4.698177 3.805627 5.131938 2.985329 1.708856 6.178094 6.213578 6.823393 2.067430 6.905661 7.189518 1.031109 0.000000 3.467922 2.989719 3.087849 3.748129 4.843881 5.331402 1.593432 2.075505 3.180106 8.558926 1.034824 1.662646 5.890790 6.574734 0.000000 3.452308 3.774342 3.123697 4.816065 2.930879 1.643005 5.038106 4.916342 6.269149 3.571968 5.752974 6.218623 0.970697 1.623789 5.387624 0.000000 3.696979 3.660413 4.041863 2.798945 5.016497 6.143162 2.858763 4.879570 0.974622 9.436544 2.536397 1.509130 7.047327 7.620462 3.005245 6.928386 0.000000 4.242005 4.393634 4.328382 3.311396 5.567028 6.653096 3.538057 4.924959 1.547483 9.768239 3.047138 2.060033 7.527555 8.016732 3.265851 7.366050 0.966902 0.000000 3.774384 3.717259 2.822755 4.241149 5.002814 5.226293 2.871203 0.966930 4.006338 8.000192 2.536630 2.974821 5.616673 6.137776 1.510814 4.984530 4.006741 4.005797 0.000000 3.014483 3.208302 1.903928 3.625988 4.144093 4.331019 2.855188 1.546276 3.794770 7.065888 2.817511 3.165088 4.740247 5.216725 1.939327 4.160623 4.031649 4.107495 0.973160 0.000000 5.123731 6.038973 4.799168 6.078256 4.101603 3.069199 7.477503 7.212279 7.784636 0.967216 8.135669 8.335519 2.542174 1.511088 7.724940 2.994094 8.625006 8.912421 7.113414 6.173131 0.000000 5.022800 6.104471 4.762028 5.782115 3.980378 3.248627 7.558514 7.446573 7.505386 1.538307 8.188423 8.267735 3.024013 2.061456 7.806177 3.566376 8.388493 8.633764 7.227091 6.263892 0.967260 0.000000 2.031272 2.605359 3.178073 2.651287 0.965837 2.001430 4.341905 6.194438 4.398047 5.111581 5.191297 5.166421 2.992459 3.532959 5.376202 3.571195 5.245838 5.898378 5.739832 4.941500 4.640560 4.499012 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:-.0234,-.7077,.0967;.6293,-.4437,1.3454;-.1416,.5052,-.6216;.7936,-1.6107,-.6366;-1.3556,-1.2385,.2954;-2.3677,-.3109,.6788;2.2283,.3499,1.3038;1.6305,3.3019,-.0943;2.6298,-1.4259,-.89;-5.792,.167,-.465;3.0134,.7464,.8629;3.327,.0199,.1941;-3.1205,.386,.94;-3.8527,.3955,.214;2.6241,1.5229,.3005;-2.7148,1.2671,.9771;3.5497,-1.1363,-.7499;3.8584,-.8205,-1.6101;1.8618,2.4932,-.5713;1.0264,2.0074,-.6862;-4.9348,.4112,-.8405;-4.7561,-.251,-1.5225;-1.3682,-2.0376,.8378; 1.3996642 0.4059405 0.3661731 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.99D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016057136033 -784.016057136 1 7.814110904574e+02 -3.178904515636e+03 9.468618627814e+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. PT1053S Wed Jun 28 21:03:43 2023 -24.65564 -24.65475 -24.65329 -19.19510 -19.19495 -19.15775 -19.15267 -19.15156 -19.13935 -6.86825 -1.20920 -1.16673 -1.16461 -1.09934 -1.09614 -1.04381 -1.04109 -1.03611 -1.02515 -0.59717 -0.59108 -0.58917 -0.58514 -0.58175 -0.55702 -0.55648 -0.55358 -0.53896 -0.51283 -0.50689 -0.45698 -0.44961 -0.43588 -0.43321 -0.42422 -0.41658 -0.41217 -0.40667 -0.40181 -0.39704 -0.38156 -0.37474 -0.35599 -0.35134 -0.34833 -0.34031 -0.01009 0.00945 0.02061 0.02977 0.04951 0.06424 0.08457 0.09391 0.10721 0.11484 0.12133 0.12744 0.13223 0.14095 0.14488 0.15219 0.15385 0.16058 0.16202 0.17100 0.17551 0.17840 0.18756 0.19374 0.19676 0.20449 0.20627 0.21153 0.22021 0.23458 0.24462 0.25158 0.25453 0.25833 0.26696 0.27190 0.27880 0.28271 0.28779 0.29592 0.30017 0.30557 0.31310 0.31703 0.33261 0.35088 0.35390 0.36285 0.38141 0.39921 0.41758 0.44032 0.45711 0.47263 0.47589 0.48493 0.48658 0.49758 0.49974 0.51603 0.51801 0.52296 0.53170 0.54565 0.55667 0.57192 0.58013 0.59632 0.60584 0.61781 0.62982 0.63304 0.66111 0.76319 0.89663 0.91337 0.92250 0.93194 0.93940 0.95351 0.96096 0.97372 0.98202 0.99777 1.00847 1.01069 1.01703 1.02952 1.03619 1.06204 1.07363 1.07975 1.10082 1.16722 1.17648 1.19223 1.21507 1.22089 1.24602 1.25133 1.27188 1.27761 1.31071 1.31438 1.33976 1.35708 1.36412 1.36714 1.38006 1.38973 1.39862 1.41338 1.42043 1.42545 1.43946 1.44914 1.45402 1.46577 1.48844 1.52440 1.54184 1.57453 1.58800 1.59184 1.60414 1.61710 1.63697 1.64780 1.67132 1.70490 1.71613 1.74036 1.80637 1.82817 1.82902 1.86602 1.90597 1.95235 1.96290 1.97342 1.98258 1.99879 2.00303 2.04889 2.05470 2.10809 2.16863 2.18837 2.20991 2.21794 2.25639 2.27082 2.31971 2.34811 2.37465 2.40991 2.42327 2.52028 2.55788 2.58192 2.59248 2.62906 2.65407 2.67284 2.69368 2.73567 2.76074 2.76788 2.79426 2.87567 3.09931 3.10611 3.11111 3.12460 3.13488 3.15901 3.17014 3.18552 3.23257 3.25093 3.25668 3.27708 3.28075 3.28788 3.29276 3.31987 3.45240 3.50173 3.51842 3.64674 3.67679 3.68050 3.76624 3.78669 3.80345 3.81429 3.82034 3.82558 3.83227 3.83719 3.84664 3.85406 3.85688 3.88280 3.89255 3.89528 3.90783 3.94619 3.95480 4.08265 4.20633 4.22685 4.36228 4.63592 4.65855 4.93664 4.94689 4.95851 5.00836 5.07074 5.16095 5.26340 5.33180 5.34655 5.38232 5.51875 5.57788 5.60066 5.60288 5.63768 5.65661 5.71229 5.81570 6.28327 6.29655 6.38633 6.39508 6.47885 6.49220 6.57382 6.59682 6.63602 14.53140 49.82827 49.84241 49.87398 49.87534 49.89747 49.93376 66.82056 66.82411 66.83802 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 1.083264 -0.470700 -0.487005 -0.497091 -0.797425 0.577603 0.384007 0.343273 0.341455 0.346357 -0.573218 0.507871 -0.614646 0.559029 0.506347 0.367691 -0.640839 0.334181 -0.662781 0.362132 -0.644771 0.342627 0.332640 1.00000 -7.9161 3.7264 0.3697 8.7571 9.6069 -45.9835 -56.5229 9.5535 -3.5333 4.9732 40.5734 -15.0170 -25.5564 9.5535 -3.5333 4.9732 -269.0315 42.8316 -13.7829 -8.0273 -12.3867 -51.0328 2.6572 -9.1677 21.6228 -1.2729 -778.1470 -395.1850 -256.8883 160.3709 18.3291 74.8621 13.4284 -3.0763 19.0169 -524.3194 -367.5164 -142.0680 86.6976 -5.6039 -7.5539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-185 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF35 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160571 RMSD=3.244e-09 Dipole=-2.4457568,-2.0593117,1.2836293 Quadrupole=28.8921472,-9.0752735,-19.8168737,10.0908038,1.8495985,-2.9450439 PG=C01 [X(B1F3H13O6)] 0 -0.248631623 0.5347741115 -0.5513504854 0 0.6274382549 -0.2842132351 -1.3367135174 0 -0.0850565556 0.1995562069 0.8132133843 0 0.1305694231 1.8900766957 -0.7513051537 0 -1.6363687992 0.3146362234 -0.900125068 0 -2.2417370387 -0.8793501386 -0.4104797243 0 2.3705136444 -0.2572127361 -0.9501204995 0 2.5280113404 -1.4133495625 2.1586917878 0 1.8756124803 2.5357009664 -0.6632040907 0 -5.4734940181 -1.5095041242 1.145569293 0 3.1675871118 0.0403106994 -0.4560705 0 3.138429513 1.0740389568 -0.5194743618 0 -2.6932732255 -1.7555026678 -0.0243895032 0 -3.4829317889 -1.4993068955 0.5871567138 0 2.9628773246 -0.205011377 0.5281911788 0 -2.032009115 -2.2242329339 0.5097212795 0 2.8501145052 2.5473847977 -0.6730992315 0 3.1139982441 3.0318289448 0.120990756 0 2.4236811025 -0.4843667617 1.9115884618 0 1.471051873 -0.358317054 1.7578019393 0 -4.6467636394 -1.1343631622 1.4791755061 0 -4.7842994689 -0.1769532171 1.4857249563 0 -1.8189998685 0.4587713082 -1.8375210555 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:-.2486,.5348,-.5514;.6274,-.2842,-1.3367;-.0851,.1996,.8132;.1306,1.8901,-.7513;-1.6364,.3146,-.9001;-2.2417,-.8793,-.4105;2.3705,-.2572,-.9501;2.528,-1.4134,2.1587;1.8756,2.5357,-.6632;-5.4735,-1.5095,1.1456;3.1676,.0403,-.4561;3.1384,1.074,-.5195;-2.6933,-1.7555,-.0244;-3.4829,-1.4993,.5872;2.9629,-.205,.5282;-2.032,-2.2242,.5097;2.8501,2.5474,-.6731;3.114,3.0318,.121;2.4237,-.4844,1.9116;1.4711,-.3583,1.7578;-4.6468,-1.1344,1.4792;-4.7843,-.177,1.4857;-1.819,.4588,-1.8375; 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/ CONF35 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 46 666.6246372605 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) -0.0207545943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433539 0.000000 1.414624 2.316002 0.000000 1.421485 2.305888 2.313455 0.000000 1.447729 2.382027 2.314161 2.371968 0.000000 2.447869 3.073152 2.704207 3.662475 1.425422 0.000000 2.765173 1.785636 3.057419 3.109297 4.047792 4.685203 0.000000 4.341574 4.135817 3.352596 5.012827 5.448335 5.443923 3.320568 0.000000 2.920382 3.156496 3.388452 1.862731 4.162124 5.355279 2.850897 4.897318 0.000000 5.861552 6.699585 5.662738 6.823548 4.715494 3.641790 8.215145 8.065962 8.581650 0.000000 3.453132 2.707989 3.495158 3.568231 4.832228 5.487134 0.983835 3.059276 2.817636 8.923870 0.000000 3.429870 2.969479 3.596059 3.125202 4.849772 5.724841 1.596052 3.705710 1.936962 9.143976 1.036081 0.000000 3.391066 3.861866 3.365506 4.668270 2.483835 1.058581 5.361323 5.669632 6.300574 3.026375 6.144996 6.500782 0.000000 3.986776 4.698177 3.805627 5.131938 2.985329 1.708856 6.178094 6.213578 6.823393 2.067430 6.905661 7.189518 1.031109 0.000000 3.467922 2.989719 3.087849 3.748129 4.843881 5.331402 1.593432 2.075505 3.180106 8.558926 1.034824 1.662646 5.890790 6.574734 0.000000 3.452308 3.774342 3.123697 4.816065 2.930879 1.643005 5.038106 4.916342 6.269149 3.571968 5.752974 6.218623 0.970697 1.623789 5.387624 0.000000 3.696979 3.660413 4.041863 2.798945 5.016497 6.143162 2.858763 4.879570 0.974622 9.436544 2.536397 1.509130 7.047327 7.620462 3.005245 6.928386 0.000000 4.242005 4.393634 4.328382 3.311396 5.567028 6.653096 3.538057 4.924959 1.547483 9.768239 3.047138 2.060033 7.527555 8.016732 3.265851 7.366050 0.966902 0.000000 3.774384 3.717259 2.822755 4.241149 5.002814 5.226293 2.871203 0.966930 4.006338 8.000192 2.536630 2.974821 5.616673 6.137776 1.510814 4.984530 4.006741 4.005797 0.000000 3.014483 3.208302 1.903928 3.625988 4.144093 4.331019 2.855188 1.546276 3.794770 7.065888 2.817511 3.165088 4.740247 5.216725 1.939327 4.160623 4.031649 4.107495 0.973160 0.000000 5.123731 6.038973 4.799168 6.078256 4.101603 3.069199 7.477503 7.212279 7.784636 0.967216 8.135669 8.335519 2.542174 1.511088 7.724940 2.994094 8.625006 8.912421 7.113414 6.173131 0.000000 5.022800 6.104471 4.762028 5.782115 3.980378 3.248627 7.558514 7.446573 7.505386 1.538307 8.188423 8.267735 3.024013 2.061456 7.806177 3.566376 8.388493 8.633764 7.227091 6.263892 0.967260 0.000000 2.031272 2.605359 3.178073 2.651287 0.965837 2.001430 4.341905 6.194438 4.398047 5.111581 5.191297 5.166421 2.992459 3.532959 5.376202 3.571195 5.245838 5.898378 5.739832 4.941500 4.640560 4.499012 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:-.0234,-.7077,.0967;.6293,-.4437,1.3454;-.1416,.5052,-.6216;.7936,-1.6107,-.6366;-1.3556,-1.2385,.2954;-2.3677,-.3109,.6788;2.2283,.3499,1.3038;1.6305,3.3019,-.0943;2.6298,-1.4259,-.89;-5.792,.167,-.465;3.0134,.7464,.8629;3.327,.0199,.1941;-3.1205,.386,.94;-3.8527,.3955,.214;2.6241,1.5229,.3005;-2.7148,1.2671,.9771;3.5497,-1.1363,-.7499;3.8584,-.8205,-1.6101;1.8618,2.4932,-.5713;1.0264,2.0074,-.6862;-4.9348,.4112,-.8405;-4.7561,-.251,-1.5225;-1.3682,-2.0376,.8378; 1.3996642 0.4059405 0.3661731 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= 6.75D-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 -784.020975009166 -784.054414902487 -0.033439893321 -784.054563987516 -0.000149085029 -784.054714010030 -0.000150022514 -784.054721689681 -0.000007679652 -784.054722481398 -0.000000791717 -784.054722503421 -0.000000022023 -784.054722511272 -0.000000007851 -784.054722511341 -0.000000000070 -784.054722511 9 7.812971114591e+02 -3.179126611052e+03 9.471592718200e+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. PT1251.600S Wed Jun 28 21:06:22 2023 -24.65371 -24.65286 -24.65147 -19.19455 -19.19428 -19.15745 -19.15237 -19.15123 -19.13767 -6.85805 -1.20544 -1.16372 -1.16169 -1.09806 -1.09509 -1.04272 -1.03988 -1.03485 -1.02265 -0.59457 -0.58994 -0.58755 -0.58392 -0.57992 -0.55578 -0.55509 -0.55207 -0.53591 -0.50988 -0.50394 -0.45608 -0.44915 -0.43516 -0.43247 -0.42297 -0.41634 -0.41187 -0.40671 -0.40104 -0.39618 -0.38082 -0.37369 -0.35626 -0.35152 -0.34843 -0.33982 -0.01085 0.00911 0.01994 0.02909 0.04811 0.06281 0.08253 0.09183 0.10486 0.11178 0.11668 0.12672 0.12982 0.13859 0.14075 0.14791 0.15028 0.15458 0.15971 0.16867 0.16934 0.17510 0.18489 0.19044 0.19320 0.19726 0.20075 0.20828 0.21709 0.22964 0.23310 0.24252 0.24760 0.25027 0.25649 0.26684 0.26893 0.27864 0.28255 0.28446 0.29158 0.30000 0.30449 0.30950 0.32388 0.33600 0.34460 0.34963 0.36072 0.37283 0.39570 0.39940 0.41491 0.42421 0.44431 0.45577 0.46532 0.46611 0.47623 0.48205 0.48568 0.49439 0.50143 0.50944 0.51938 0.52518 0.53532 0.53713 0.55015 0.56086 0.57041 0.58242 0.59237 0.60280 0.60329 0.62586 0.63509 0.65031 0.65348 0.66803 0.67613 0.68556 0.69607 0.70514 0.71680 0.73240 0.74847 0.76877 0.78028 0.79278 0.80050 0.81447 0.82524 0.83083 0.83694 0.85025 0.86378 0.87700 0.89148 0.89760 0.91115 0.92300 0.92657 0.93062 0.93860 0.96045 0.97649 0.97962 0.98818 1.00010 1.00501 1.02136 1.02534 1.02673 1.03684 1.04594 1.05494 1.06961 1.07441 1.08979 1.10042 1.11692 1.12348 1.13517 1.14361 1.14969 1.17552 1.18259 1.18839 1.19679 1.21171 1.21560 1.23281 1.23842 1.24183 1.24796 1.25242 1.26164 1.27452 1.28789 1.29634 1.30758 1.31882 1.32317 1.32759 1.33422 1.35296 1.36148 1.37507 1.38406 1.40020 1.41546 1.42335 1.44089 1.44762 1.45690 1.47477 1.47830 1.48735 1.50468 1.52074 1.53675 1.54257 1.54722 1.55448 1.56670 1.57104 1.58365 1.59695 1.60918 1.62501 1.64201 1.64728 1.65856 1.66472 1.67596 1.70885 1.72043 1.75115 1.75712 1.77246 1.79762 1.80505 1.81737 1.84011 1.85640 1.89553 1.91738 1.94043 1.97209 1.98350 2.00835 2.02989 2.07034 2.13593 2.22532 2.23079 2.24495 2.25979 2.28016 2.29625 2.31721 2.32824 2.34636 2.47863 2.56376 2.58445 2.65559 2.67482 2.68788 2.71278 2.72873 2.73390 2.73960 2.74889 2.75776 2.79993 2.82125 2.85079 2.89372 2.92831 2.94314 2.96893 3.01493 3.03603 3.11217 3.12289 3.13601 3.14117 3.16095 3.17593 3.19530 3.22946 3.26779 3.27826 3.29577 3.31186 3.32974 3.33732 3.34973 3.36469 3.37717 3.38757 3.40955 3.41936 3.42048 3.45318 3.45895 3.46795 3.48440 3.49267 3.52020 3.54046 3.55796 3.61102 3.65009 3.70289 3.71191 3.73755 3.80054 3.83907 3.86078 3.95186 3.97918 3.99413 4.01164 4.01872 4.03882 4.04386 4.08169 4.09765 4.13001 4.14103 4.14965 4.17155 4.21081 4.21704 4.25787 4.29633 4.30925 4.32520 4.36142 4.36762 4.52879 4.55472 4.57742 4.60260 4.62110 4.63786 4.65723 4.66876 4.70097 4.72981 4.74230 4.74312 4.74611 4.76032 4.77275 4.78700 4.82610 4.83562 4.84826 4.88168 4.89293 4.89535 4.91866 4.95499 4.95953 4.97426 4.99128 5.01965 5.03939 5.05403 5.06826 5.08338 5.09080 5.11625 5.12095 5.13475 5.14355 5.15345 5.15797 5.19472 5.20684 5.20897 5.23347 5.25073 5.26549 5.27745 5.28486 5.29192 5.29726 5.32059 5.37998 5.39262 5.40559 5.40605 5.41659 5.43423 5.43806 5.49411 5.50074 5.52422 5.56579 5.57538 5.58494 5.60108 5.60550 5.61719 5.62503 5.62675 5.66636 5.70604 5.71695 5.73613 5.73944 5.77321 5.83645 5.85605 5.90312 5.92898 5.94844 6.15820 6.37970 6.40977 6.45449 6.52806 6.53751 6.58194 6.64099 6.64747 6.64988 6.66158 6.66842 6.68047 6.68773 6.70392 6.72427 6.74179 6.78138 6.79762 6.80625 6.86294 6.86784 6.92560 6.94478 6.95433 6.97041 6.97896 6.99219 7.01659 7.03212 7.05173 7.08367 7.10782 7.13296 7.14995 7.20915 7.32114 7.34164 7.36943 7.43513 7.46035 7.67697 8.03843 8.04750 14.36012 14.36808 14.37065 14.37664 14.38620 14.38688 14.38891 14.39629 14.40006 14.40189 14.40659 14.43097 14.44352 14.44766 14.45011 14.45637 14.47383 14.53944 14.64068 14.65851 14.66518 14.67490 14.79149 14.82870 14.92077 14.94078 14.96824 15.04155 15.04558 15.04851 16.00599 19.33163 19.34303 19.34679 19.37261 19.38521 19.39504 19.40205 19.41438 19.47800 19.51759 19.54907 19.56938 19.59163 19.61618 19.63128 49.93916 49.95506 50.00368 50.00820 50.04325 50.15973 66.98022 67.05093 67.06414 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 1.395106 -0.495039 -0.520768 -0.503211 -1.101117 0.741693 0.375391 0.306450 0.406130 0.313778 -0.669722 0.622511 -0.723632 0.665091 0.615038 0.317972 -0.719955 0.297300 -0.741926 0.426620 -0.629742 0.310557 0.311477 1.00000 -7.7338 3.7594 0.4251 8.6096 10.7186 -45.5815 -56.0440 9.1724 -3.4382 4.7392 41.0209 -15.2792 -25.7417 9.1724 -3.4382 4.7392 -262.3858 42.5346 -13.0951 -7.0421 -10.1194 -49.2880 2.4281 -8.6839 21.0868 -1.3029 -761.9190 -394.0064 -255.6000 147.9719 17.7519 74.7222 12.4398 -3.3139 18.1551 -516.5283 -364.7464 -141.2762 83.3329 -5.6130 -6.5873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-185 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF35 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0547225 RMSD=7.218e-09 Dipole=-2.3712186,-2.0596198,1.2684854 Quadrupole=29.0010802,-9.2563448,-19.7447354,10.4011119,1.5836766,-3.0313974 PG=C01 [X(B1F3H13O6)] 0 -0.248631623 0.5347741115 -0.5513504854 0 0.6274382549 -0.2842132351 -1.3367135174 0 -0.0850565556 0.1995562069 0.8132133843 0 0.1305694231 1.8900766957 -0.7513051537 0 -1.6363687992 0.3146362234 -0.900125068 0 -2.2417370387 -0.8793501386 -0.4104797243 0 2.3705136444 -0.2572127361 -0.9501204995 0 2.5280113404 -1.4133495625 2.1586917878 0 1.8756124803 2.5357009664 -0.6632040907 0 -5.4734940181 -1.5095041242 1.145569293 0 3.1675871118 0.0403106994 -0.4560705 0 3.138429513 1.0740389568 -0.5194743618 0 -2.6932732255 -1.7555026678 -0.0243895032 0 -3.4829317889 -1.4993068955 0.5871567138 0 2.9628773246 -0.205011377 0.5281911788 0 -2.032009115 -2.2242329339 0.5097212795 0 2.8501145052 2.5473847977 -0.6730992315 0 3.1139982441 3.0318289448 0.120990756 0 2.4236811025 -0.4843667617 1.9115884618 0 1.471051873 -0.358317054 1.7578019393 0 -4.6467636394 -1.1343631622 1.4791755061 0 -4.7842994689 -0.1769532171 1.4857249563 0 -1.8189998685 0.4587713082 -1.8375210555