Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF15 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6077,.1247,-.1391;-.7423,.2118,-1.2516;-2.6197,1.0701,-.2448;-2.1949,-1.1699,-.1411;-.7982,.3151,1.0622;-1.3627,.3612,1.836;2.6334,-.6293,.8285;1.7019,2.2319,-.5467;.197,-1.9863,-1.7217;1.2249,-1.7376,1.1946;.9508,-2.2427,.4147;1.4562,2.2222,1.4303;2.1608,1.5526,1.4173;.5314,-1.0631,1.2753;.645,1.7016,1.3442;1.8104,1.796,-1.407;.9826,1.3151,-1.5081;3.2549,.0997,.6394;2.968,.4539,-.2127;-.048,-2.7746,-1.2299;-.8942,-2.5083,-.8473; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141422/Gau-4352.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141422/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF15 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 5 5 5 7 7 8 8 8 9 10 10 11 12 12 13 13 16 16 18 20 2 3 4 5 17 21 6 14 15 10 18 12 13 16 20 11 14 20 13 15 18 19 17 19 19 21 1.4122 1.3889 1.4216 1.4611 2.0636 1.9954 0.9589 1.9268 2.0211 1.8292 0.9764 1.9923 2.1283 0.9704 0.9609 0.9687 0.9708 1.9964 0.9722 0.9677 1.9781 2.1251 0.9626 2.1372 0.9664 0.9661 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 1 6 6 14 12 13 7 7 11 10 8 13 8 8 12 12 8 8 17 7 7 13 16 9 9 11 4 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 10 10 10 11 12 12 13 13 13 13 16 16 16 18 18 19 19 20 20 20 21 3 4 5 4 5 5 17 21 6 14 15 14 15 15 16 16 11 14 14 20 15 15 18 19 18 19 17 19 19 13 19 16 18 11 21 21 20 110.1547 107.9468 107.4701 108.5947 112.1846 110.4058 130.0238 110.0091 110.0975 112.336 126.8518 110.5685 105.95 88.9976 153.0295 130.5825 111.8818 98.3842 103.1276 160.6753 91.0141 103.6421 89.4728 62.5521 155.7905 129.9197 102.7896 81.2178 102.1692 96.9084 104.8001 84.1558 152.087 94.3309 101.535 92.2113 153.6252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 10 5 5 2 10 5 5 2 7 14 15 17 7 14 15 17 18 10 12 16 18 10 12 16 15 9 7 7 15 9 7 7 -1 -1 -1 -1 -2 -2 -2 -2 168.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8575 168.5814 169.2592 181.5689 175.0503 178.9946 188.0595 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 16 16 16 12 12 13 13 7 14 10 10 15 15 8 12 8 12 8 8 17 17 7 9 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 13 13 16 16 16 16 18 20 20 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 16 16 21 10 10 10 10 10 10 12 12 12 12 12 12 18 18 18 18 12 13 13 16 16 16 16 11 11 20 20 13 13 18 18 19 19 19 19 19 19 19 21 21 17 17 17 21 21 21 6 14 15 6 14 15 6 14 15 8 19 20 7 11 7 11 7 11 8 13 8 13 8 13 13 19 13 19 15 18 19 17 19 17 19 20 20 9 21 18 19 7 7 16 16 13 18 13 18 16 4 4 91.122 -150.4586 -31.3702 33.8578 153.2704 -83.3476 173.6819 -62.622 43.8954 52.4547 176.1508 -77.3318 -68.8184 54.8776 161.3951 -6.6231 75.0707 -3.1246 109.1514 -3.9141 -126.8886 120.0459 -19.865 -132.9305 -23.2895 -107.3944 -158.2997 117.5954 91.4982 7.3933 126.0252 41.06 19.7315 -65.2337 -57.6565 14.7717 13.7066 62.8912 -37.6917 88.3689 -12.214 -95.6184 9.1559 61.1459 -40.6024 62.8843 76.0765 -106.4313 -81.6184 -4.7116 9.5608 9.3091 13.9887 -91.9842 -87.3046 90.8288 -28.6176 66.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 657.2526002017 21 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= 286 RedAO= T EigKep= 2.55D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00153 0.00368 0.00642 0.00843 0.00945 0.00986 0.01313 0.01572 0.01744 0.01869 0.02046 0.02717 0.03120 0.03376 0.03543 0.03946 0.04083 0.04119 0.04308 0.04433 0.04771 0.05010 0.05330 0.05644 0.05784 0.06291 0.06929 0.07096 0.07969 0.08135 0.08654 0.09025 0.09593 0.09713 0.10720 0.12202 0.12985 0.14108 0.14710 0.14835 0.17022 0.32669 0.39606 0.41190 0.41459 0.45655 0.47139 0.47529 0.49220 0.49648 0.50860 0.52325 0.52889 0.54985 0.55660 0.57559 -7.26975358e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.70269 2.63992 2.71310 2.76515 3.63788 3.61255 1.81676 3.57056 3.63465 3.50690 1.84952 3.73100 4.01955 1.84272 1.82542 1.83926 1.84472 3.72933 1.84396 1.84103 3.71953 4.04636 1.83154 3.85137 1.83806 1.83622 1.93040 1.87538 1.87417 1.89890 1.95842 1.92485 2.28545 1.90862 1.90897 1.93354 2.16350 1.98201 1.87757 1.58056 2.63360 2.23490 1.99836 1.72581 1.79698 2.74582 1.61164 1.80870 1.53470 1.06431 2.67631 2.22360 1.79018 1.46641 1.83420 1.71442 1.82251 1.48975 2.64811 1.65910 1.76077 1.66380 2.63325 2.89629 2.98620 2.96640 2.91913 3.16900 3.04529 3.10602 3.30288 1.48975 -2.72304 -0.65247 0.55399 2.64456 -1.48365 3.06631 -1.01911 0.82320 0.94151 3.13927 -1.30160 -1.17849 1.01928 2.86159 -0.10898 1.36727 -0.06027 1.87514 -0.14864 -2.24251 2.01690 -0.32500 -2.34878 -0.42555 -1.90931 -2.73511 2.06432 1.55470 0.07094 2.19610 0.68939 0.33748 -1.16922 -1.04346 0.24958 0.23615 1.18766 -0.63051 1.60032 -0.21784 -1.58019 0.27332 0.93602 -0.83476 1.15496 1.36662 -1.84238 -1.43953 -0.08856 0.15047 0.17044 0.28484 -1.60005 -1.48566 1.57909 -0.50271 1.17642 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00007 0.00006 0.00023 0.00095 -0.00000 0.00016 -0.00035 0.00048 -0.00003 0.00039 0.00023 -0.00001 0.00002 0.00000 -0.00000 -0.00006 -0.00001 0.00001 0.00012 0.00047 0.00000 -0.00008 0.00001 -0.00003 -0.00001 0.00006 -0.00010 0.00002 0.00001 0.00002 -0.00019 0.00002 0.00007 0.00002 0.00011 -0.00015 -0.00015 0.00007 -0.00011 -0.00006 0.00009 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00010 -0.00004 -0.00002 0.00002 0.00003 0.00016 0.00003 0.00014 -0.00005 -0.00004 -0.00017 -0.00030 -0.00004 0.00025 -0.00085 -0.00024 -0.00002 0.00011 -0.00021 0.00031 -0.00007 -0.00009 -0.00005 -0.00061 -0.00055 -0.00055 0.00002 0.00006 0.00010 0.00038 0.00025 0.00042 0.00045 0.00032 0.00049 0.00040 0.00028 0.00045 0.00028 0.00044 -0.00069 0.00021 0.00014 0.00022 0.00014 0.00006 -0.00001 -0.00014 -0.00006 -0.00016 -0.00008 -0.00002 0.00006 -0.00013 -0.00036 -0.00005 -0.00027 0.00005 0.00003 -0.00008 0.00014 0.00008 0.00012 0.00006 -0.00089 -0.00089 0.00028 0.00033 -0.00019 -0.00023 -0.00019 -0.00002 0.00003 0.00026 -0.00005 -0.00062 -0.00011 -0.00069 0.00082 0.00081 0.00055 0.00000 0.00004 -0.00004 0.00000 0.00031 -0.00003 0.00000 -0.00025 -0.00006 -0.00013 0.00002 -0.00012 -0.00011 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00009 0.00011 -0.00001 0.00027 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00010 0.00011 0.00004 0.00008 -0.00006 -0.00007 -0.00010 0.00011 0.00005 0.00002 0.00001 -0.00005 -0.00002 0.00004 -0.00006 -0.00001 0.00007 0.00008 0.00007 0.00007 0.00001 0.00002 0.00016 -0.00012 -0.00002 -0.00011 -0.00021 -0.00007 -0.00001 0.00005 -0.00022 0.00017 -0.00002 -0.00011 -0.00024 0.00004 -0.00002 0.00018 0.00007 0.00013 0.00015 0.00017 0.00010 0.00012 0.00010 -0.00019 -0.00020 -0.00002 -0.00017 -0.00018 0.00001 -0.00017 -0.00018 0.00001 -0.00024 -0.00024 0.00005 0.00014 0.00014 0.00021 0.00022 0.00014 0.00015 -0.00016 -0.00016 -0.00008 -0.00008 -0.00000 -0.00001 -0.00011 -0.00022 -0.00008 -0.00020 -0.00005 0.00000 -0.00001 0.00018 0.00001 0.00018 0.00001 -0.00002 -0.00008 -0.00011 -0.00010 0.00001 -0.00003 -0.00002 -0.00009 0.00001 -0.00004 -0.00002 -0.00013 -0.00002 -0.00014 0.00003 0.00005 -0.00001 0.00002 0.00003 -0.00011 0.00006 0.00054 0.00093 0.00000 -0.00010 -0.00040 0.00034 -0.00001 0.00028 0.00012 -0.00000 0.00002 0.00001 0.00001 -0.00011 -0.00000 0.00002 0.00003 0.00058 -0.00001 0.00019 0.00001 -0.00002 0.00000 0.00007 -0.00011 0.00002 -0.00002 0.00004 -0.00009 0.00013 0.00011 0.00010 0.00005 -0.00022 -0.00025 0.00018 -0.00006 -0.00004 0.00009 -0.00006 -0.00005 0.00008 -0.00007 0.00000 -0.00003 0.00003 0.00005 0.00010 0.00004 0.00018 0.00020 0.00002 -0.00008 -0.00016 -0.00038 -0.00037 -0.00006 0.00029 -0.00107 -0.00007 -0.00004 0.00000 -0.00045 0.00036 -0.00009 0.00008 0.00002 -0.00048 -0.00041 -0.00038 0.00013 0.00019 0.00020 0.00019 0.00006 0.00041 0.00028 0.00014 0.00050 0.00024 0.00010 0.00045 0.00004 0.00020 -0.00065 0.00034 0.00028 0.00043 0.00036 0.00020 0.00014 -0.00030 -0.00022 -0.00024 -0.00016 -0.00003 0.00005 -0.00024 -0.00058 -0.00013 -0.00047 0.00001 0.00003 -0.00009 0.00032 0.00009 0.00030 0.00006 -0.00091 -0.00097 0.00017 0.00023 -0.00017 -0.00026 -0.00020 -0.00011 0.00004 0.00022 -0.00006 -0.00076 -0.00014 -0.00083 0.00084 0.00086 0.00054 2.70270 2.63995 2.71299 2.76521 3.63842 3.61347 1.81676 3.57046 3.63425 3.50725 1.84951 3.73128 4.01967 1.84271 1.82544 1.83926 1.84473 3.72922 1.84396 1.84105 3.71956 4.04694 1.83154 3.85157 1.83807 1.83619 1.93040 1.87546 1.87406 1.89892 1.95840 1.92489 2.28536 1.90875 1.90907 1.93364 2.16355 1.98179 1.87732 1.58074 2.63354 2.23487 1.99845 1.72575 1.79693 2.74589 1.61157 1.80870 1.53467 1.06434 2.67636 2.22370 1.79022 1.46658 1.83439 1.71443 1.82244 1.48960 2.64773 1.65873 1.76071 1.66409 2.63219 2.89622 2.98616 2.96640 2.91868 3.16935 3.04521 3.10610 3.30291 1.48927 -2.72345 -0.65285 0.55411 2.64474 -1.48345 3.06650 -1.01906 0.82361 0.94178 3.13941 -1.30111 -1.17825 1.01938 2.86204 -0.10894 1.36748 -0.06092 1.87548 -0.14836 -2.24208 2.01726 -0.32480 -2.34865 -0.42585 -1.90953 -2.73534 2.06416 1.55467 0.07099 2.19586 0.68881 0.33735 -1.16969 -1.04346 0.24961 0.23606 1.18798 -0.63042 1.60063 -0.21778 -1.58110 0.27235 0.93618 -0.83452 1.15478 1.36636 -1.84259 -1.43964 -0.08852 0.15069 0.17038 0.28408 -1.60019 -1.48649 1.57994 -0.50185 1.17696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001346 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.635091e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 5 5 5 7 7 8 8 8 9 10 10 11 12 12 13 13 16 16 18 20 2 3 4 5 17 21 6 14 15 10 18 12 13 16 20 11 14 20 13 15 18 19 17 19 19 21 1.4302 1.397 1.4357 1.4633 1.9251 1.9117 0.9614 1.8895 1.9234 1.8558 0.9787 1.9744 2.1271 0.9751 0.966 0.9733 0.9762 1.9735 0.9758 0.9742 1.9683 2.1412 0.9692 2.0381 0.9727 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 1 6 6 14 12 13 7 7 11 10 8 13 8 8 12 12 8 8 17 7 7 13 16 9 9 11 4 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 10 10 10 11 12 12 13 13 13 13 16 16 16 18 18 19 19 20 20 20 21 3 4 5 4 5 5 17 21 6 14 15 14 15 15 16 16 11 14 14 20 15 15 18 19 18 19 17 19 19 13 19 16 18 11 21 21 20 110.6037 107.4516 107.3822 108.799 112.2093 110.2857 130.9467 109.3561 109.3756 110.7836 123.9594 113.561 107.577 90.5592 150.8941 128.0504 114.4975 98.8815 102.9593 157.3237 92.34 103.6309 87.9319 60.9804 153.3412 127.4029 102.5695 84.0188 105.0917 98.2289 104.4223 85.3566 151.7257 95.0592 100.8844 95.3288 150.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 10 5 5 2 10 5 5 7 14 15 17 7 14 15 18 10 12 16 18 10 12 15 9 7 7 15 9 7 -1 -1 -1 -1 -2 -2 -2 165.9454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0968 169.9622 167.2536 181.5702 174.4825 177.9617 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 16 16 16 12 12 13 13 7 14 10 10 15 15 8 12 8 12 8 8 17 17 7 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 13 13 16 16 16 16 18 20 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 16 16 21 10 10 10 10 10 10 12 12 12 12 12 12 18 18 18 18 12 13 13 16 16 16 16 11 11 20 20 13 13 18 18 19 19 19 19 19 19 19 21 17 17 17 21 21 21 6 14 15 6 14 15 6 14 15 8 19 20 7 11 7 11 7 11 8 13 8 13 8 13 13 19 13 19 15 18 19 17 19 17 19 20 20 9 21 18 19 7 7 16 16 13 18 13 18 16 4 85.3566 -156.0189 -37.3837 31.7411 151.5218 -85.0069 175.6866 -58.3909 47.166 53.9443 179.8668 -74.5763 -67.5223 58.4002 163.9571 -6.244 78.3391 -3.4533 107.4376 -8.5166 -128.4862 115.5596 -18.6211 -134.5754 -24.3825 -109.3954 -156.71 118.2771 89.0776 4.0647 125.8272 39.4994 19.3364 -66.9914 -59.7861 14.2997 13.5306 68.0478 -36.1256 91.6918 -12.4815 -90.5381 15.66 53.6298 -47.828 66.1741 78.3017 -105.5608 -82.4791 -5.0739 8.6211 9.7658 16.32 -91.6764 -85.1221 90.4754 -28.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0211933779 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6077,.1247,-.1391;-.7423,.2118,-1.2516;-2.6197,1.0701,-.2448;-2.1949,-1.1699,-.1411;-.7982,.3151,1.0622;-1.3627,.3612,1.8361;2.6334,-.6293,.8285;1.7019,2.2319,-.5467;.197,-1.9863,-1.7217;1.2249,-1.7376,1.1946;.9508,-2.2427,.4147;1.4562,2.2222,1.4303;2.1608,1.5526,1.4173;.5314,-1.063,1.2753;.645,1.7016,1.3442;1.8104,1.796,-1.407;.9826,1.3151,-1.5081;3.2549,.0997,.6394;2.968,.4539,-.2127;-.048,-2.7746,-1.2299;-.8942,-2.5083,-.8473; 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0.000000 1.430201 0.000000 1.396984 2.324482 0.000000 1.435711 2.310485 2.303363 0.000000 1.463256 2.331735 2.374450 2.378885 0.000000 1.999697 3.167954 2.540032 2.626860 0.961386 0.000000 4.375346 3.943639 5.570329 4.973576 3.560528 4.269724 0.000000 3.811784 3.106914 4.300350 5.092398 3.476846 4.264663 3.269391 0.000000 3.039890 2.230285 4.240333 2.862504 3.643276 4.432284 3.785829 4.491249 0.000000 3.592437 3.577695 4.934896 3.711529 2.854929 3.401549 1.855773 4.299451 3.062779 0.000000 3.491894 3.317053 4.887301 3.361838 3.153800 3.769217 2.426746 4.603199 2.272428 0.973293 0.000000 3.897139 3.882657 4.378533 5.134926 2.887283 3.343746 3.146724 1.974362 5.276675 3.949286 4.598644 0.000000 4.224042 4.058111 4.953339 5.321361 3.163434 3.709648 2.320241 2.127055 5.052844 3.422226 4.129785 0.975784 0.000000 2.770066 3.002442 4.055564 3.060343 1.889459 2.438549 2.226254 3.880773 3.078057 0.976182 1.525244 3.379955 3.070781 0.000000 2.997457 3.199684 3.538197 4.207336 1.923374 2.395922 3.108765 2.237030 4.671231 3.444730 4.032338 0.974233 1.532759 2.709310 0.000000 3.897637 2.870192 4.490550 5.052689 3.836639 4.722637 3.303602 0.975125 3.974127 4.319561 4.435734 2.865875 2.834087 4.030585 2.987059 0.000000 3.059438 1.925085 3.694655 4.168772 3.260041 4.176778 3.400909 1.517101 3.221911 3.990658 3.969151 3.100390 3.166921 3.608340 2.905743 0.969212 0.000000 4.853833 4.297148 5.917082 5.644877 4.044587 4.774229 0.978726 2.845411 4.401363 2.815013 3.356056 2.873886 1.968290 3.043276 3.128677 2.931111 3.304298 0.000000 4.518223 3.733199 5.512159 5.402050 3.960013 4.799601 1.542135 2.165729 3.983079 3.145286 3.477720 2.841712 2.141242 3.244600 3.068661 2.038060 2.474199 0.972661 0.000000 3.354624 2.912973 4.615558 2.800716 3.840053 4.496898 4.019310 5.229850 0.965970 2.895946 1.973479 5.752948 5.481906 3.028035 5.085235 4.800590 4.071623 4.781806 4.537434 0.000000 2.745016 2.677724 3.942462 1.911677 3.368219 3.897954 4.394809 5.333293 1.493901 3.059656 2.279247 5.677403 5.544816 2.922476 4.893675 5.027220 4.207688 5.176019 4.951197 0.971683 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4795,-.7245,-.1112;-.8396,-.3467,1.1108;-2.0426,-1.9979,.002;-2.5278,.2245,-.3596;-.4726,-.6571,-1.1708;-.8554,-.971,-1.995;2.2835,1.481,-.4569;2.0813,-1.4045,1.0668;-.9857,1.8579,1.4146;.6442,1.9703,-1.176;.0358,2.3916,-.5439;2.2291,-1.6356,-.8884;2.6749,-.7677,-.8739;.2587,1.0809,-1.2913;1.2915,-1.4098,-1.0261;1.8879,-.853,1.8474;.933,-.7058,1.7702;3.0574,1.0007,-.0988;2.7444,.6319,.7451;-1.3908,2.4984,.8156;-2.0159,1.9303,.3352; 0.9923083 0.6646246 0.5356256 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -8.63095597e-01 1.46373407e-01 -3.88179108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001223126 0.001554668 0.002826930 0.008799312 -0.000408038 -0.006912312 -0.006491661 0.006289818 0.000730905 -0.001572854 -0.009287290 -0.000276377 0.006239003 0.000620302 0.002749050 -0.002004150 0.000166611 0.001137015 -0.001150480 -0.002920872 0.000411779 -0.000786557 0.002689802 0.002883360 0.000609321 0.003775084 -0.002947276 0.004041561 -0.000058204 0.001637744 -0.001117916 -0.003364612 -0.002507889 0.001453856 0.003409855 -0.001240527 0.002653897 -0.002034113 0.001318463 -0.004705406 0.003635872 0.000083028 -0.005094316 -0.003141989 -0.000098853 0.005049865 -0.000963851 -0.000646842 -0.006062725 -0.002942635 -0.001358230 0.001746525 0.002638966 0.002941450 -0.000386986 0.001047291 -0.004534865 0.003108016 -0.002456473 0.001994869 -0.005551431 0.001749808 0.001808578 0.009287290 0.003377606 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.052930483663 -783.052931060354 -0.000000576691 -783.052931057781 0.000000002573 -783.052931068189 -0.000000010408 -783.052931068279 -0.000000000090 -783.052931068295 -0.000000000015 -783.052931068 6 7.806888857311e+02 -3.201088363095e+03 9.729148380914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT6459.900S Wed Jun 28 08:48:16 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 B F F F O H H H H O H O H H H O H O H O H 0.981605 -0.497262 -0.399266 -0.470945 -0.814484 0.252087 0.426415 0.310790 0.258514 -0.740626 0.365785 -0.707913 0.344570 0.345342 0.375208 -0.647926 0.306562 -0.746139 0.330538 -0.557323 0.284468 -1.00000 -24.52369 -24.51594 -24.50827 -19.01328 -19.00726 -18.99337 -18.99081 -18.98687 -18.98329 -6.73087 -1.07072 -1.03008 -1.02312 -0.90513 -0.89591 -0.88691 -0.88133 -0.87196 -0.86571 -0.45313 -0.41908 -0.41008 -0.40269 -0.39872 -0.39520 -0.38707 -0.37246 -0.36760 -0.31556 -0.30958 -0.28841 -0.28392 -0.28064 -0.27275 -0.26925 -0.26513 -0.25480 -0.25329 -0.24273 -0.23203 -0.20676 -0.20015 -0.19544 -0.19051 -0.18058 -0.17781 0.09937 0.12342 0.13907 0.14152 0.18909 0.19785 0.20534 0.21263 0.22157 0.24174 0.25108 0.25504 0.25651 0.26437 0.27131 0.27589 0.28752 0.29410 0.30563 0.31023 0.31887 0.32687 0.33168 0.33645 0.34524 0.35187 0.35540 0.36099 0.36242 0.36922 0.37437 0.37978 0.38500 0.38677 0.39372 0.39759 0.40751 0.42590 0.43023 0.43443 0.44042 0.45912 0.47502 0.48596 0.50692 0.51466 0.53262 0.53653 0.55135 0.56309 0.56956 0.58999 0.60641 0.61249 0.62676 0.63801 0.65258 0.66162 0.67654 0.67668 0.68337 0.70575 0.71389 0.73614 0.75210 0.76317 0.76670 0.78376 0.79704 0.89152 1.03896 1.07404 1.08334 1.09683 1.10071 1.11540 1.12263 1.12880 1.13698 1.15161 1.15535 1.15811 1.17505 1.18527 1.20267 1.20999 1.22205 1.23403 1.26623 1.30564 1.36443 1.36870 1.39982 1.40626 1.41783 1.42609 1.43188 1.44676 1.46477 1.46732 1.47841 1.49168 1.49998 1.50426 1.51509 1.52633 1.53000 1.54081 1.55201 1.56365 1.58401 1.58654 1.60135 1.61267 1.62170 1.64835 1.65784 1.68260 1.68497 1.70999 1.73882 1.76355 1.76869 1.82775 1.86251 1.87619 1.88876 1.91111 1.92571 1.93925 2.06898 2.13258 2.16050 2.18949 2.23492 2.27565 2.28674 2.30787 2.32998 2.35755 2.37043 2.39587 2.43169 2.45060 2.47222 2.48717 2.52523 2.67589 2.69559 2.72909 2.74725 2.75930 2.77421 2.81676 2.83124 2.87194 2.89151 2.91677 3.17768 3.22527 3.23949 3.24387 3.24527 3.25015 3.26177 3.26278 3.27564 3.29221 3.31090 3.34629 3.35520 3.45505 3.46519 3.47232 3.49733 3.51108 3.62811 3.77628 3.79106 3.86534 3.89276 3.90825 3.92635 3.92978 3.93692 3.95627 3.96380 3.97523 3.99221 4.00943 4.01523 4.03444 4.04301 4.05848 4.07188 4.09012 4.10437 4.21792 4.34328 4.36971 4.48396 4.76781 4.79077 5.13365 5.14247 5.15344 5.18424 5.19545 5.22579 5.41342 5.46660 5.50819 5.53316 5.55948 5.60271 5.67957 5.70675 5.78272 5.80790 5.82908 5.87434 6.43318 6.46524 6.48358 6.52462 6.53419 6.57573 6.61713 6.72246 6.77091 14.67036 50.00855 50.01910 50.03281 50.03894 50.06551 50.07267 66.95645 66.96677 66.97705 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 B F F F O H H H H O H O H H H O H O H O H 0.961125 -0.501039 -0.384769 -0.471596 -0.792586 0.256668 0.408772 0.310893 0.262498 -0.730771 0.363047 -0.715823 0.343235 0.339550 0.382834 -0.650412 0.303439 -0.738351 0.337736 -0.567505 0.283056 -1.00000 -1.03380079e+00 5.07987548e-02 -4.36462035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6277 0.1291 -1.1094 2.8552 -98.4755 -86.6482 -69.2107 -0.5666 2.4569 3.7767 -13.6974 -1.8700 15.5674 -0.5666 2.4569 3.7767 -53.9112 -17.5479 -14.9852 -5.1287 2.1363 -0.6408 -25.5226 -3.3999 3.3111 3.3746 -1648.0352 -984.5163 -444.4909 -46.6715 3.8677 39.9925 -22.4341 -16.6201 40.7824 -465.7349 -333.2838 -240.7038 -10.5647 41.8527 32.5769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.0529311 5.824E-9 1.208E-5 -7.7930066,-2.5311336,10.3241402,-2.2862104,-6.249452,-0.2281639 C01 [X(B1F3H11O6)] -0.9938377 -0.474339 0.2216142 0.000006291 -0.000028301 0.000020186 -0.000001851 0.000001564 -0.000005045 -0.000015441 0.000017690 -0.000001947 0.000023061 0.000023965 -0.000008967 0.000006065 -0.000018691 -0.000009960 0.000003340 0.000004172 0.000003577 -0.000025898 -0.000001410 0.000009167 -0.000009393 0.000002503 0.000008322 0.000001927 0.000003477 0.000005095 0.000016650 -0.000005580 -0.000001924 -0.000006455 -0.000002075 0.000002578 0.000003167 0.000007584 0.000005225 -0.000002284 -0.000010107 -0.000013175 -0.000011236 0.000015758 0.000001796 -0.000000850 0.000007944 -0.000012670 -0.000005213 -0.000012081 0.000007759 0.000006927 0.000011709 -0.000010008 0.000011256 0.000008097 -0.000001956 0.000018126 -0.000010914 -0.000002657 0.000005826 0.000018812 -0.000001676 -0.000024015 -0.000034118 0.000006279 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5366,.1271,-.1356;-.6148,.1636,-1.2285;-2.5123,1.1161,-.2822;-2.1749,-1.1588,-.1536;-.7624,.2921,1.095;-1.3619,.3396,1.845;2.6723,-.6022,.8113;1.644,2.1864,-.551;.1318,-1.8881,-1.6836;1.2461,-1.7356,1.1652;.9512,-2.2634,.4024;1.3786,2.2041,1.4054;2.1148,1.5641,1.4278;.5407,-1.0668,1.2545;.5863,1.6407,1.3432;1.8005,1.7063,-1.3852;.9725,1.2171,-1.5055;3.2546,.1658,.6405;2.9652,.5015,-.2253;-.0923,-2.7021,-1.2141;-.9536,-2.463,-.8332; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF15 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5366,.1271,-.1356;-.6148,.1636,-1.2285;-2.5123,1.1161,-.2822;-2.1749,-1.1588,-.1536;-.7624,.2921,1.095;-1.3619,.3396,1.845;2.6723,-.6022,.8113;1.644,2.1864,-.551;.1318,-1.8881,-1.6836;1.2461,-1.7356,1.1652;.9512,-2.2634,.4024;1.3786,2.2041,1.4054;2.1148,1.5641,1.4278;.5407,-1.0668,1.2545;.5863,1.6407,1.3432;1.8005,1.7063,-1.3852;.9725,1.2171,-1.5055;3.2546,.1658,.6405;2.9652,.5015,-.2253;-.0923,-2.7021,-1.2141;-.9536,-2.463,-.8332; Optimization acidity/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 5 5 5 7 7 8 8 8 9 10 10 11 12 12 13 13 16 16 18 20 2 3 4 5 17 21 6 14 15 10 18 12 13 16 20 11 14 20 13 15 18 19 17 19 19 21 1.4302 1.397 1.4357 1.4633 1.9251 1.9117 0.9614 1.8895 1.9234 1.8558 0.9787 1.9744 2.1271 0.9751 0.966 0.9733 0.9762 1.9735 0.9758 0.9742 1.9683 2.1412 0.9692 2.0381 0.9727 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 1 6 6 14 12 13 7 7 11 10 8 13 8 8 12 12 8 8 17 7 7 13 16 9 9 11 4 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 10 10 10 11 12 12 13 13 13 13 16 16 16 18 18 19 19 20 20 20 21 3 4 5 4 5 5 17 21 6 14 15 14 15 15 16 16 11 14 14 20 15 15 18 19 18 19 17 19 19 13 19 16 18 11 21 21 20 110.6037 107.4516 107.3822 108.799 112.2093 110.2857 130.9467 109.3561 109.3756 110.7836 123.9594 113.561 107.577 90.5592 150.8941 128.0504 114.4975 98.8815 102.9593 157.3237 92.34 103.6309 87.9319 60.9804 153.3412 127.4029 102.5695 84.0188 105.0917 98.2289 104.4223 85.3566 151.7257 95.0592 100.8844 95.3288 150.8744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 10 5 5 2 10 5 5 2 7 14 15 17 7 14 15 17 18 10 12 16 18 10 12 16 15 9 7 7 15 9 7 7 -1 -1 -1 -1 -2 -2 -2 -2 165.9454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0968 169.9622 167.2536 181.5702 174.4825 177.9617 189.2414 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 16 16 16 12 12 13 13 7 14 10 10 15 15 8 12 8 12 8 8 17 17 7 9 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 13 13 16 16 16 16 18 20 20 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 16 16 21 10 10 10 10 10 10 12 12 12 12 12 12 18 18 18 18 12 13 13 16 16 16 16 11 11 20 20 13 13 18 18 19 19 19 19 19 19 19 21 21 17 17 17 21 21 21 6 14 15 6 14 15 6 14 15 8 19 20 7 11 7 11 7 11 8 13 8 13 8 13 13 19 13 19 15 18 19 17 19 17 19 20 20 9 21 18 19 7 7 16 16 13 18 13 18 16 4 4 85.3566 -156.0189 -37.3837 31.7411 151.5218 -85.0069 175.6866 -58.3909 47.166 53.9443 179.8668 -74.5763 -67.5223 58.4002 163.9571 -6.244 78.3391 -3.4533 107.4376 -8.5166 -128.4862 115.5596 -18.6211 -134.5754 -24.3825 -109.3954 -156.71 118.2771 89.0776 4.0647 125.8272 39.4994 19.3364 -66.9914 -59.7861 14.2997 13.5306 68.0478 -36.1256 91.6918 -12.4815 -90.5381 15.66 53.6298 -47.828 66.1741 78.3017 -105.5608 -82.4791 -5.0739 8.6211 9.7658 16.32 -91.6764 -85.1221 90.4754 -28.8033 67.404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00065 0.00106 0.00132 0.00146 0.00178 0.00222 0.00238 0.00284 0.00292 0.00333 0.00475 0.00533 0.00564 0.00628 0.00637 0.00762 0.00785 0.00872 0.01032 0.01120 0.01177 0.01255 0.01422 0.01473 0.01528 0.01579 0.01663 0.01983 0.02148 0.02475 0.03366 0.04257 0.04929 0.05555 0.05902 0.06307 0.06662 0.08743 0.09549 0.11053 0.11833 0.21206 0.23094 0.24688 0.35650 0.36997 0.40515 0.41738 0.43479 0.44607 0.46261 0.48213 0.49107 0.50140 0.52635 0.53965 Angle between quadratic step and forces= 60.17 degrees. 1 2 3 0.00165726 0.00000781 0.00000000 0.00001034 0.00000212 0.00000212 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.70269 2.63992 2.71310 2.76515 3.63788 3.61255 1.81676 3.57056 3.63465 3.50690 1.84952 3.73100 4.01955 1.84272 1.82542 1.83926 1.84472 3.72933 1.84396 1.84103 3.71953 4.04636 1.83154 3.85137 1.83806 1.83622 1.93040 1.87538 1.87417 1.89890 1.95842 1.92485 2.28545 1.90862 1.90897 1.93354 2.16350 1.98201 1.87757 1.58056 2.63360 2.23490 1.99836 1.72581 1.79698 2.74582 1.61164 1.80870 1.53470 1.06431 2.67631 2.22360 1.79018 1.46641 1.83420 1.71442 1.82251 1.48975 2.64811 1.65910 1.76077 1.66380 2.63325 2.89629 2.98620 2.96640 2.91913 3.16900 3.04529 3.10602 3.30288 1.48975 -2.72304 -0.65247 0.55399 2.64456 -1.48365 3.06631 -1.01911 0.82320 0.94151 3.13927 -1.30160 -1.17849 1.01928 2.86159 -0.10898 1.36727 -0.06027 1.87514 -0.14864 -2.24251 2.01690 -0.32500 -2.34878 -0.42555 -1.90931 -2.73511 2.06432 1.55470 0.07094 2.19610 0.68939 0.33748 -1.16922 -1.04346 0.24958 0.23615 1.18766 -0.63051 1.60032 -0.21784 -1.58019 0.27332 0.93602 -0.83476 1.15496 1.36662 -1.84238 -1.43953 -0.08856 0.15047 0.17044 0.28484 -1.60005 -1.48566 1.57909 -0.50271 1.17642 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00032 0.00010 -0.00043 0.00002 0.00199 0.00678 0.00000 -0.00167 0.00028 -0.00104 0.00009 -0.00146 -0.00170 0.00005 0.00015 -0.00001 0.00008 0.00041 0.00005 -0.00001 -0.00108 -0.00004 -0.00006 0.00212 -0.00005 -0.00018 -0.00019 0.00013 -0.00018 0.00015 -0.00005 0.00015 -0.00015 0.00114 0.00006 0.00080 -0.00094 0.00001 -0.00044 0.00061 0.00079 0.00024 0.00026 -0.00022 -0.00009 -0.00067 -0.00012 -0.00008 0.00082 0.00080 0.00098 0.00099 0.00003 -0.00000 0.00071 -0.00028 -0.00002 -0.00093 -0.00155 -0.00188 -0.00037 0.00179 -0.00848 0.00079 0.00008 -0.00084 -0.00128 -0.00020 0.00002 0.00054 0.00072 -0.00207 -0.00192 -0.00178 0.00120 0.00112 0.00126 0.00039 0.00101 0.00192 0.00078 0.00140 0.00232 0.00052 0.00114 0.00205 0.00075 0.00066 -0.00454 0.00022 0.00000 0.00097 0.00075 0.00080 0.00058 -0.00133 -0.00112 -0.00023 -0.00001 -0.00030 -0.00008 -0.00088 -0.00148 -0.00084 -0.00143 -0.00137 -0.00077 -0.00039 0.00151 0.00078 0.00112 0.00039 -0.00051 -0.00072 -0.00585 -0.00546 0.00014 0.00053 0.00066 0.00035 0.00020 -0.00066 -0.00039 0.00047 -0.00039 0.00048 -0.00111 0.00620 0.00459 0.00032 0.00010 -0.00044 0.00002 0.00199 0.00678 0.00000 -0.00167 0.00028 -0.00104 0.00009 -0.00146 -0.00170 0.00005 0.00015 -0.00001 0.00009 0.00041 0.00005 -0.00001 -0.00107 -0.00004 -0.00006 0.00212 -0.00006 -0.00018 -0.00020 0.00013 -0.00018 0.00015 -0.00005 0.00015 -0.00015 0.00114 0.00006 0.00080 -0.00094 0.00001 -0.00044 0.00061 0.00078 0.00024 0.00026 -0.00022 -0.00009 -0.00067 -0.00012 -0.00008 0.00082 0.00080 0.00098 0.00099 0.00003 -0.00000 0.00071 -0.00028 -0.00002 -0.00093 -0.00155 -0.00188 -0.00037 0.00177 -0.00848 0.00079 0.00008 -0.00084 -0.00128 -0.00020 0.00002 0.00054 0.00072 -0.00207 -0.00192 -0.00178 0.00120 0.00113 0.00127 0.00039 0.00100 0.00192 0.00078 0.00140 0.00232 0.00052 0.00113 0.00205 0.00075 0.00066 -0.00454 0.00022 0.00000 0.00097 0.00075 0.00080 0.00058 -0.00133 -0.00111 -0.00023 -0.00001 -0.00030 -0.00008 -0.00089 -0.00148 -0.00084 -0.00143 -0.00137 -0.00077 -0.00039 0.00151 0.00078 0.00112 0.00039 -0.00051 -0.00072 -0.00586 -0.00547 0.00014 0.00053 0.00066 0.00036 0.00020 -0.00066 -0.00039 0.00047 -0.00039 0.00048 -0.00111 0.00620 0.00459 2.70301 2.64002 2.71267 2.76517 3.63987 3.61933 1.81676 3.56889 3.63493 3.50586 1.84961 3.72955 4.01785 1.84277 1.82557 1.83925 1.84480 3.72974 1.84402 1.84102 3.71846 4.04632 1.83148 3.85349 1.83801 1.83604 1.93020 1.87551 1.87399 1.89905 1.95837 1.92500 2.28530 1.90976 1.90902 1.93434 2.16256 1.98202 1.87714 1.58117 2.63438 2.23514 1.99862 1.72559 1.79689 2.74515 1.61151 1.80862 1.53552 1.06511 2.67729 2.22459 1.79021 1.46640 1.83491 1.71414 1.82249 1.48883 2.64656 1.65722 1.76040 1.66558 2.62478 2.89708 2.98628 2.96556 2.91784 3.16879 3.04531 3.10656 3.30361 1.48768 -2.72497 -0.65425 0.55519 2.64568 -1.48238 3.06670 -1.01811 0.82512 0.94229 3.14067 -1.29929 -1.17797 1.02041 2.86364 -0.10822 1.36794 -0.06481 1.87536 -0.14864 -2.24154 2.01765 -0.32420 -2.34820 -0.42689 -1.91042 -2.73534 2.06431 1.55440 0.07086 2.19521 0.68792 0.33664 -1.17066 -1.04483 0.24881 0.23576 1.18917 -0.62973 1.60144 -0.21746 -1.58070 0.27260 0.93016 -0.84022 1.15510 1.36716 -1.84172 -1.43918 -0.08836 0.14980 0.17005 0.28531 -1.60044 -1.48518 1.57799 -0.49651 1.18101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.009393 0.001660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.178584e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 664.4535870416 21 21 21 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) -0.0218788377 0.000000 1.430201 0.000000 1.396984 2.324482 0.000000 1.435711 2.310485 2.303363 0.000000 1.463256 2.331735 2.374450 2.378885 0.000000 1.999697 3.167954 2.540032 2.626860 0.961386 0.000000 4.375346 3.943639 5.570329 4.973576 3.560528 4.269724 0.000000 3.811784 3.106914 4.300350 5.092398 3.476846 4.264663 3.269391 0.000000 3.039890 2.230285 4.240333 2.862504 3.643276 4.432284 3.785829 4.491249 0.000000 3.592437 3.577695 4.934896 3.711529 2.854929 3.401549 1.855773 4.299451 3.062779 0.000000 3.491894 3.317053 4.887301 3.361838 3.153800 3.769217 2.426746 4.603199 2.272428 0.973293 0.000000 3.897139 3.882657 4.378533 5.134926 2.887283 3.343746 3.146724 1.974362 5.276675 3.949286 4.598644 0.000000 4.224042 4.058111 4.953339 5.321361 3.163434 3.709648 2.320241 2.127055 5.052844 3.422226 4.129785 0.975784 0.000000 2.770066 3.002442 4.055564 3.060343 1.889459 2.438549 2.226254 3.880773 3.078057 0.976182 1.525244 3.379955 3.070781 0.000000 2.997457 3.199684 3.538197 4.207336 1.923374 2.395922 3.108765 2.237030 4.671231 3.444730 4.032338 0.974233 1.532759 2.709310 0.000000 3.897637 2.870192 4.490550 5.052689 3.836639 4.722637 3.303602 0.975125 3.974127 4.319561 4.435734 2.865875 2.834087 4.030585 2.987059 0.000000 3.059438 1.925085 3.694655 4.168772 3.260041 4.176778 3.400909 1.517101 3.221911 3.990658 3.969151 3.100390 3.166921 3.608340 2.905743 0.969212 0.000000 4.853833 4.297148 5.917082 5.644877 4.044587 4.774229 0.978726 2.845411 4.401363 2.815013 3.356056 2.873886 1.968290 3.043276 3.128677 2.931111 3.304298 0.000000 4.518223 3.733199 5.512159 5.402050 3.960013 4.799601 1.542135 2.165729 3.983079 3.145286 3.477720 2.841712 2.141242 3.244600 3.068661 2.038060 2.474199 0.972661 0.000000 3.354624 2.912973 4.615558 2.800716 3.840053 4.496898 4.019310 5.229850 0.965970 2.895946 1.973479 5.752948 5.481906 3.028035 5.085235 4.800590 4.071623 4.781806 4.537434 0.000000 2.745016 2.677724 3.942462 1.911677 3.368219 3.897954 4.394809 5.333293 1.493901 3.059656 2.279247 5.677403 5.544816 2.922476 4.893675 5.027220 4.207688 5.176019 4.951197 0.971683 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4795,-.7245,-.1112;-.8396,-.3467,1.1108;-2.0426,-1.9979,.002;-2.5278,.2245,-.3596;-.4726,-.6571,-1.1708;-.8554,-.971,-1.995;2.2835,1.481,-.4569;2.0813,-1.4045,1.0668;-.9857,1.8579,1.4146;.6442,1.9703,-1.176;.0358,2.3916,-.5439;2.2291,-1.6356,-.8884;2.6749,-.7677,-.8739;.2587,1.0809,-1.2913;1.2915,-1.4098,-1.0261;1.8879,-.853,1.8474;.933,-.7058,1.7702;3.0574,1.0007,-.0988;2.7444,.6319,.7451;-1.3908,2.4984,.8156;-2.0159,1.9303,.3352; 0.9923083 0.6646246 0.5356256 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= 286 RedAO= T EigKep= 2.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052931068272 -783.052931068 1 7.806888845552e+02 -3.201088369634e+03 9.729148458066e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.35D+01 1.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.90D+00 2.07D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.96D-02 1.93D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 2.28D-04 1.27D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.89D-07 6.65D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.30D-10 2.13D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.90D-13 5.30D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.94D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.463 0.362 69.779 0.092 0.831 65.772 81.952 0.475 81.614 1.308 1.169 80.642 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3173.400S Wed Jun 28 08:54:54 2023 -24.52369 -24.51594 -24.50827 -19.01328 -19.00726 -18.99337 -18.99081 -18.98687 -18.98329 -6.73087 -1.07072 -1.03008 -1.02312 -0.90513 -0.89591 -0.88691 -0.88133 -0.87196 -0.86571 -0.45313 -0.41908 -0.41008 -0.40269 -0.39872 -0.39520 -0.38707 -0.37246 -0.36760 -0.31556 -0.30958 -0.28841 -0.28392 -0.28064 -0.27275 -0.26925 -0.26513 -0.25480 -0.25329 -0.24273 -0.23203 -0.20676 -0.20015 -0.19544 -0.19051 -0.18058 -0.17781 0.09937 0.12342 0.13907 0.14152 0.18909 0.19785 0.20534 0.21263 0.22157 0.24174 0.25108 0.25504 0.25651 0.26437 0.27131 0.27589 0.28752 0.29410 0.30563 0.31023 0.31887 0.32687 0.33168 0.33645 0.34524 0.35187 0.35540 0.36099 0.36242 0.36922 0.37437 0.37978 0.38500 0.38677 0.39372 0.39759 0.40751 0.42590 0.43023 0.43443 0.44042 0.45912 0.47502 0.48596 0.50692 0.51466 0.53262 0.53653 0.55135 0.56309 0.56956 0.58999 0.60641 0.61249 0.62676 0.63801 0.65258 0.66162 0.67654 0.67668 0.68337 0.70575 0.71389 0.73614 0.75210 0.76317 0.76670 0.78376 0.79704 0.89152 1.03896 1.07404 1.08334 1.09683 1.10071 1.11540 1.12263 1.12880 1.13698 1.15161 1.15535 1.15811 1.17505 1.18527 1.20267 1.20999 1.22205 1.23403 1.26623 1.30564 1.36443 1.36870 1.39982 1.40626 1.41783 1.42609 1.43188 1.44676 1.46477 1.46732 1.47841 1.49168 1.49998 1.50426 1.51509 1.52633 1.53000 1.54081 1.55201 1.56365 1.58401 1.58654 1.60135 1.61267 1.62170 1.64835 1.65784 1.68260 1.68497 1.70999 1.73882 1.76355 1.76869 1.82775 1.86251 1.87619 1.88876 1.91111 1.92571 1.93925 2.06898 2.13258 2.16050 2.18949 2.23492 2.27565 2.28674 2.30787 2.32998 2.35755 2.37043 2.39587 2.43169 2.45060 2.47222 2.48717 2.52523 2.67589 2.69559 2.72909 2.74725 2.75930 2.77421 2.81676 2.83124 2.87194 2.89151 2.91677 3.17768 3.22527 3.23949 3.24387 3.24527 3.25015 3.26177 3.26278 3.27564 3.29221 3.31090 3.34629 3.35520 3.45505 3.46519 3.47232 3.49733 3.51108 3.62811 3.77628 3.79106 3.86534 3.89276 3.90825 3.92635 3.92978 3.93692 3.95627 3.96380 3.97523 3.99221 4.00943 4.01523 4.03444 4.04301 4.05848 4.07188 4.09012 4.10437 4.21792 4.34328 4.36971 4.48396 4.76781 4.79077 5.13365 5.14247 5.15344 5.18424 5.19545 5.22579 5.41342 5.46660 5.50819 5.53316 5.55948 5.60271 5.67957 5.70675 5.78272 5.80790 5.82908 5.87434 6.43318 6.46524 6.48358 6.52462 6.53419 6.57573 6.61713 6.72246 6.77091 14.67036 50.00855 50.01910 50.03281 50.03894 50.06551 50.07267 66.95645 66.96677 66.97705 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 B F F F O H H H H O H O H H H O H O H O H 0.961126 -0.501039 -0.384769 -0.471596 -0.792587 0.256668 0.408772 0.310893 0.262498 -0.730771 0.363047 -0.715823 0.343235 0.339550 0.382834 -0.650412 0.303439 -0.738351 0.337736 -0.567505 0.283056 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.961126 -0.501039 -0.384769 -0.471596 -0.535918 -0.028174 0.010246 -0.036081 0.008157 -0.021951 -1.00000 -1.03380104e+00 5.07986540e-02 -4.36461813e-01 7.14634123e+01 3.62265713e-01 6.97792394e+01 9.15065364e-02 8.30665651e-01 6.57715432e+01 -3.8967 -1.7409 -0.0007 -0.0006 0.0010 4.3034 35.9579 56.1550 65.1617 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 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0.080987 0.0576981 -0.8813083 0.0435253 0.1133678 0.0442724 -0.6437763 0.3688322 -0.0950092 0.0155033 -0.1140038 0.3742559 -0.1227211 0.0370016 -0.1010468 0.3588144 -0.6607562 -0.0459416 -0.0794458 -0.0324142 -0.5901314 -0.137583 -0.0768879 -0.1911519 -0.7671409 0.3846429 -0.0807472 -0.0368301 -0.0279239 0.3891588 0.0718964 -0.0437785 0.1083885 0.3287091 71.4543|0.1473296|69.5041307|0.5435977|1.2603785|66.0557641 0.000006288 -0.000028291 0.000020113 -0.000001893 0.000001564 -0.000004987 -0.000015401 0.000017649 -0.000001938 0.000023082 0.000023997 -0.000008967 0.000006077 -0.000018689 -0.000010000 0.000003316 0.000004173 0.000003618 -0.000025916 -0.000001429 0.000009176 -0.000009392 0.000002501 0.000008319 0.000001925 0.000003475 0.000005099 0.000016616 -0.000005558 -0.000001961 -0.000006443 -0.000002062 0.000002611 0.000003179 0.000007568 0.000005219 -0.000002299 -0.000010091 -0.000013169 -0.000011210 0.000015723 0.000001801 -0.000000848 0.000007945 -0.000012667 -0.000005212 -0.000012079 0.000007763 0.000006923 0.000011707 -0.000010007 0.000011282 0.000008103 -0.000001955 0.000018118 -0.000010904 -0.000002668 0.000005817 0.000018824 -0.000001676 -0.000024008 -0.000034127 0.000006275 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5366,.1271,-.1356;-.6148,.1636,-1.2285;-2.5123,1.1161,-.2822;-2.1749,-1.1588,-.1536;-.7624,.2921,1.095;-1.3619,.3396,1.845;2.6723,-.6022,.8113;1.644,2.1864,-.551;.1318,-1.8881,-1.6836;1.2461,-1.7356,1.1652;.9512,-2.2634,.4024;1.3786,2.2041,1.4054;2.1148,1.5641,1.4278;.5407,-1.0668,1.2545;.5863,1.6407,1.3432;1.8005,1.7063,-1.3852;.9725,1.2171,-1.5055;3.2546,.1658,.6405;2.9652,.5015,-.2253;-.0923,-2.7021,-1.2141;-.9536,-2.463,-.8332; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5366,.1271,-.1356;-.6148,.1636,-1.2285;-2.5123,1.1161,-.2822;-2.1749,-1.1588,-.1536;-.7624,.2921,1.095;-1.3619,.3396,1.845;2.6723,-.6022,.8113;1.644,2.1864,-.551;.1318,-1.8881,-1.6836;1.2461,-1.7356,1.1652;.9512,-2.2634,.4024;1.3786,2.2041,1.4054;2.1148,1.5641,1.4278;.5407,-1.0668,1.2545;.5863,1.6407,1.3432;1.8005,1.7063,-1.3852;.9725,1.2171,-1.5055;3.2546,.1658,.6405;2.9652,.5015,-.2253;-.0923,-2.7021,-1.2141;-.9536,-2.463,-.8332; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 664.4535870416 21 21 21 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) -0.0218788377 0.000000 1.430201 0.000000 1.396984 2.324482 0.000000 1.435711 2.310485 2.303363 0.000000 1.463256 2.331735 2.374450 2.378885 0.000000 1.999697 3.167954 2.540032 2.626860 0.961386 0.000000 4.375346 3.943639 5.570329 4.973576 3.560528 4.269724 0.000000 3.811784 3.106914 4.300350 5.092398 3.476846 4.264663 3.269391 0.000000 3.039890 2.230285 4.240333 2.862504 3.643276 4.432284 3.785829 4.491249 0.000000 3.592437 3.577695 4.934896 3.711529 2.854929 3.401549 1.855773 4.299451 3.062779 0.000000 3.491894 3.317053 4.887301 3.361838 3.153800 3.769217 2.426746 4.603199 2.272428 0.973293 0.000000 3.897139 3.882657 4.378533 5.134926 2.887283 3.343746 3.146724 1.974362 5.276675 3.949286 4.598644 0.000000 4.224042 4.058111 4.953339 5.321361 3.163434 3.709648 2.320241 2.127055 5.052844 3.422226 4.129785 0.975784 0.000000 2.770066 3.002442 4.055564 3.060343 1.889459 2.438549 2.226254 3.880773 3.078057 0.976182 1.525244 3.379955 3.070781 0.000000 2.997457 3.199684 3.538197 4.207336 1.923374 2.395922 3.108765 2.237030 4.671231 3.444730 4.032338 0.974233 1.532759 2.709310 0.000000 3.897637 2.870192 4.490550 5.052689 3.836639 4.722637 3.303602 0.975125 3.974127 4.319561 4.435734 2.865875 2.834087 4.030585 2.987059 0.000000 3.059438 1.925085 3.694655 4.168772 3.260041 4.176778 3.400909 1.517101 3.221911 3.990658 3.969151 3.100390 3.166921 3.608340 2.905743 0.969212 0.000000 4.853833 4.297148 5.917082 5.644877 4.044587 4.774229 0.978726 2.845411 4.401363 2.815013 3.356056 2.873886 1.968290 3.043276 3.128677 2.931111 3.304298 0.000000 4.518223 3.733199 5.512159 5.402050 3.960013 4.799601 1.542135 2.165729 3.983079 3.145286 3.477720 2.841712 2.141242 3.244600 3.068661 2.038060 2.474199 0.972661 0.000000 3.354624 2.912973 4.615558 2.800716 3.840053 4.496898 4.019310 5.229850 0.965970 2.895946 1.973479 5.752948 5.481906 3.028035 5.085235 4.800590 4.071623 4.781806 4.537434 0.000000 2.745016 2.677724 3.942462 1.911677 3.368219 3.897954 4.394809 5.333293 1.493901 3.059656 2.279247 5.677403 5.544816 2.922476 4.893675 5.027220 4.207688 5.176019 4.951197 0.971683 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4795,-.7245,-.1112;-.8396,-.3467,1.1108;-2.0426,-1.9979,.002;-2.5278,.2245,-.3596;-.4726,-.6571,-1.1708;-.8554,-.971,-1.995;2.2835,1.481,-.4569;2.0813,-1.4045,1.0668;-.9857,1.8579,1.4146;.6442,1.9703,-1.176;.0358,2.3916,-.5439;2.2291,-1.6356,-.8884;2.6749,-.7677,-.8739;.2587,1.0809,-1.2913;1.2915,-1.4098,-1.0261;1.8879,-.853,1.8474;.933,-.7058,1.7702;3.0574,1.0007,-.0988;2.7444,.6319,.7451;-1.3908,2.4984,.8156;-2.0159,1.9303,.3352; 0.9923083 0.6646246 0.5356256 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= 286 RedAO= T EigKep= 2.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052931068286 -783.052931068 1 7.806888857239e+02 -3.201088368601e+03 9.729148436047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT42.500S Wed Jun 28 08:54:59 2023 -24.52369 -24.51594 -24.50827 -19.01328 -19.00726 -18.99337 -18.99081 -18.98687 -18.98329 -6.73087 -1.07072 -1.03008 -1.02312 -0.90513 -0.89591 -0.88691 -0.88133 -0.87196 -0.86571 -0.45313 -0.41908 -0.41008 -0.40269 -0.39872 -0.39520 -0.38707 -0.37246 -0.36760 -0.31556 -0.30958 -0.28841 -0.28392 -0.28064 -0.27275 -0.26925 -0.26513 -0.25480 -0.25329 -0.24273 -0.23203 -0.20676 -0.20015 -0.19544 -0.19051 -0.18058 -0.17781 0.09937 0.12342 0.13907 0.14152 0.18909 0.19785 0.20534 0.21263 0.22157 0.24174 0.25108 0.25504 0.25651 0.26437 0.27131 0.27589 0.28752 0.29410 0.30563 0.31023 0.31887 0.32687 0.33168 0.33645 0.34524 0.35187 0.35540 0.36099 0.36242 0.36922 0.37437 0.37978 0.38500 0.38677 0.39372 0.39759 0.40751 0.42590 0.43023 0.43443 0.44042 0.45912 0.47502 0.48596 0.50692 0.51466 0.53262 0.53653 0.55135 0.56309 0.56956 0.58999 0.60641 0.61249 0.62676 0.63801 0.65258 0.66162 0.67654 0.67668 0.68337 0.70575 0.71389 0.73614 0.75210 0.76317 0.76670 0.78376 0.79704 0.89152 1.03896 1.07404 1.08334 1.09683 1.10071 1.11540 1.12263 1.12880 1.13698 1.15161 1.15535 1.15811 1.17505 1.18527 1.20267 1.20999 1.22205 1.23403 1.26623 1.30564 1.36443 1.36870 1.39982 1.40626 1.41783 1.42609 1.43188 1.44676 1.46477 1.46732 1.47841 1.49168 1.49998 1.50426 1.51509 1.52633 1.53000 1.54081 1.55201 1.56365 1.58401 1.58654 1.60135 1.61267 1.62170 1.64835 1.65784 1.68260 1.68497 1.70999 1.73882 1.76355 1.76869 1.82775 1.86251 1.87619 1.88876 1.91111 1.92571 1.93925 2.06898 2.13258 2.16050 2.18949 2.23492 2.27565 2.28674 2.30787 2.32998 2.35755 2.37043 2.39587 2.43169 2.45060 2.47222 2.48717 2.52523 2.67589 2.69559 2.72909 2.74725 2.75930 2.77421 2.81676 2.83124 2.87194 2.89151 2.91677 3.17768 3.22527 3.23949 3.24387 3.24527 3.25015 3.26177 3.26278 3.27564 3.29221 3.31090 3.34629 3.35520 3.45505 3.46519 3.47232 3.49733 3.51108 3.62811 3.77628 3.79106 3.86534 3.89276 3.90825 3.92635 3.92978 3.93692 3.95627 3.96380 3.97523 3.99221 4.00943 4.01523 4.03444 4.04301 4.05848 4.07188 4.09012 4.10437 4.21792 4.34328 4.36971 4.48396 4.76781 4.79077 5.13365 5.14247 5.15344 5.18424 5.19545 5.22579 5.41342 5.46660 5.50819 5.53316 5.55948 5.60271 5.67957 5.70675 5.78272 5.80790 5.82908 5.87434 6.43318 6.46524 6.48358 6.52462 6.53419 6.57573 6.61713 6.72246 6.77091 14.67036 50.00855 50.01910 50.03281 50.03894 50.06551 50.07267 66.95645 66.96677 66.97705 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 B F F F O H H H H O H O H H H O H O H O H 0.961125 -0.501040 -0.384769 -0.471596 -0.792586 0.256668 0.408772 0.310893 0.262498 -0.730771 0.363047 -0.715823 0.343235 0.339550 0.382834 -0.650412 0.303439 -0.738351 0.337736 -0.567505 0.283056 -1.00000 -2.6277 0.1291 -1.1094 2.8552 -98.4755 -86.6482 -69.2107 -0.5666 2.4569 3.7767 -13.6974 -1.8700 15.5674 -0.5666 2.4569 3.7767 -53.9112 -17.5479 -14.9852 -5.1287 2.1363 -0.6408 -25.5226 -3.3999 3.3111 3.3746 -1648.0352 -984.5163 -444.4909 -46.6715 3.8676 39.9925 -22.4341 -16.6201 40.7824 -465.7350 -333.2838 -240.7038 -10.5647 41.8528 32.5769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF15 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0529311 RMSD=1.911e-09 Dipole=-0.9938376,-0.4743391,0.2216143 Quadrupole=-7.7930067,-2.5311333,10.32414,-2.2862092,-6.2494517,-0.2281637 PG=C01 [X(B1F3H11O6)] 0 -1.536641264 0.1271015271 -0.1356472959 0 -0.6148109838 0.1636232874 -1.2285192746 0 -2.5123325477 1.1160903776 -0.2822455963 0 -2.1749412318 -1.1587908932 -0.1535507368 0 -0.7624120134 0.2920694017 1.0949913037 0 -1.361938087 0.3395571164 1.8450420399 0 2.6722969062 -0.6021589969 0.8112818905 0 1.6440252908 2.186365624 -0.5509614947 0 0.1317677489 -1.8881269874 -1.6836134053 0 1.2461278787 -1.7356053801 1.1651676925 0 0.9511838098 -2.2634006556 0.4024494466 0 1.3786251247 2.2041394585 1.4054002008 0 2.1148276176 1.564094358 1.4277969219 0 0.5406709397 -1.0668188341 1.2545295195 0 0.5863226624 1.6406552391 1.3431794947 0 1.8004550135 1.7063296634 -1.3852063928 0 0.9724942557 1.2170541995 -1.5054650745 0 3.2545756373 0.1657589284 0.6405245006 0 2.9651548423 0.5014529644 -0.2252778383 0 -0.0922836483 -2.702064703 -1.2141418516 0 -0.9536217315 -2.462998026 -0.8332055702 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5366,.1271,-.1356;-.6148,.1636,-1.2285;-2.5123,1.1161,-.2822;-2.1749,-1.1588,-.1536;-.7624,.2921,1.095;-1.3619,.3396,1.845;2.6723,-.6022,.8113;1.644,2.1864,-.551;.1318,-1.8881,-1.6836;1.2461,-1.7356,1.1652;.9512,-2.2634,.4024;1.3786,2.2041,1.4054;2.1148,1.5641,1.4278;.5407,-1.0668,1.2545;.5863,1.6407,1.3432;1.8005,1.7063,-1.3852;.9725,1.2171,-1.5055;3.2546,.1658,.6405;2.9652,.5015,-.2253;-.0923,-2.7021,-1.2141;-.9536,-2.463,-.8332; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 664.4535870416 21 21 21 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) -0.0218788377 0.000000 1.430201 0.000000 1.396984 2.324482 0.000000 1.435711 2.310485 2.303363 0.000000 1.463256 2.331735 2.374450 2.378885 0.000000 1.999697 3.167954 2.540032 2.626860 0.961386 0.000000 4.375346 3.943639 5.570329 4.973576 3.560528 4.269724 0.000000 3.811784 3.106914 4.300350 5.092398 3.476846 4.264663 3.269391 0.000000 3.039890 2.230285 4.240333 2.862504 3.643276 4.432284 3.785829 4.491249 0.000000 3.592437 3.577695 4.934896 3.711529 2.854929 3.401549 1.855773 4.299451 3.062779 0.000000 3.491894 3.317053 4.887301 3.361838 3.153800 3.769217 2.426746 4.603199 2.272428 0.973293 0.000000 3.897139 3.882657 4.378533 5.134926 2.887283 3.343746 3.146724 1.974362 5.276675 3.949286 4.598644 0.000000 4.224042 4.058111 4.953339 5.321361 3.163434 3.709648 2.320241 2.127055 5.052844 3.422226 4.129785 0.975784 0.000000 2.770066 3.002442 4.055564 3.060343 1.889459 2.438549 2.226254 3.880773 3.078057 0.976182 1.525244 3.379955 3.070781 0.000000 2.997457 3.199684 3.538197 4.207336 1.923374 2.395922 3.108765 2.237030 4.671231 3.444730 4.032338 0.974233 1.532759 2.709310 0.000000 3.897637 2.870192 4.490550 5.052689 3.836639 4.722637 3.303602 0.975125 3.974127 4.319561 4.435734 2.865875 2.834087 4.030585 2.987059 0.000000 3.059438 1.925085 3.694655 4.168772 3.260041 4.176778 3.400909 1.517101 3.221911 3.990658 3.969151 3.100390 3.166921 3.608340 2.905743 0.969212 0.000000 4.853833 4.297148 5.917082 5.644877 4.044587 4.774229 0.978726 2.845411 4.401363 2.815013 3.356056 2.873886 1.968290 3.043276 3.128677 2.931111 3.304298 0.000000 4.518223 3.733199 5.512159 5.402050 3.960013 4.799601 1.542135 2.165729 3.983079 3.145286 3.477720 2.841712 2.141242 3.244600 3.068661 2.038060 2.474199 0.972661 0.000000 3.354624 2.912973 4.615558 2.800716 3.840053 4.496898 4.019310 5.229850 0.965970 2.895946 1.973479 5.752948 5.481906 3.028035 5.085235 4.800590 4.071623 4.781806 4.537434 0.000000 2.745016 2.677724 3.942462 1.911677 3.368219 3.897954 4.394809 5.333293 1.493901 3.059656 2.279247 5.677403 5.544816 2.922476 4.893675 5.027220 4.207688 5.176019 4.951197 0.971683 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4795,-.7245,-.1112;-.8396,-.3467,1.1108;-2.0426,-1.9979,.002;-2.5278,.2245,-.3596;-.4726,-.6571,-1.1708;-.8554,-.971,-1.995;2.2835,1.481,-.4569;2.0813,-1.4045,1.0668;-.9857,1.8579,1.4146;.6442,1.9703,-1.176;.0358,2.3916,-.5439;2.2291,-1.6356,-.8884;2.6749,-.7677,-.8739;.2587,1.0809,-1.2913;1.2915,-1.4098,-1.0261;1.8879,-.853,1.8474;.933,-.7058,1.7702;3.0574,1.0007,-.0988;2.7444,.6319,.7451;-1.3908,2.4984,.8156;-2.0159,1.9303,.3352; 0.9923083 0.6646246 0.5356256 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= 286 RedAO= T EigKep= 2.54D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052931068286 -783.052931068 1 7.806888857239e+02 -3.201088368601e+03 9.729148436047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1173.800S Wed Jun 28 08:57:47 2023 -24.52369 -24.51594 -24.50827 -19.01328 -19.00726 -18.99337 -18.99081 -18.98687 -18.98329 -6.73087 -1.07072 -1.03008 -1.02312 -0.90513 -0.89591 -0.88691 -0.88133 -0.87196 -0.86571 -0.45313 -0.41908 -0.41008 -0.40269 -0.39872 -0.39520 -0.38707 -0.37246 -0.36760 -0.31556 -0.30958 -0.28841 -0.28392 -0.28064 -0.27275 -0.26925 -0.26513 -0.25480 -0.25329 -0.24273 -0.23203 -0.20676 -0.20015 -0.19544 -0.19051 -0.18058 -0.17781 0.09937 0.12342 0.13907 0.14152 0.18909 0.19785 0.20534 0.21263 0.22157 0.24174 0.25108 0.25504 0.25651 0.26437 0.27131 0.27589 0.28752 0.29410 0.30563 0.31023 0.31887 0.32687 0.33168 0.33645 0.34524 0.35187 0.35540 0.36099 0.36242 0.36922 0.37437 0.37978 0.38500 0.38677 0.39372 0.39759 0.40751 0.42590 0.43023 0.43443 0.44042 0.45912 0.47502 0.48596 0.50692 0.51466 0.53262 0.53653 0.55135 0.56309 0.56956 0.58999 0.60641 0.61249 0.62676 0.63801 0.65258 0.66162 0.67654 0.67668 0.68337 0.70575 0.71389 0.73614 0.75210 0.76317 0.76670 0.78376 0.79704 0.89152 1.03896 1.07404 1.08334 1.09683 1.10071 1.11540 1.12263 1.12880 1.13698 1.15161 1.15535 1.15811 1.17505 1.18527 1.20267 1.20999 1.22205 1.23403 1.26623 1.30564 1.36443 1.36870 1.39982 1.40626 1.41783 1.42609 1.43188 1.44676 1.46477 1.46732 1.47841 1.49168 1.49998 1.50426 1.51509 1.52633 1.53000 1.54081 1.55201 1.56365 1.58401 1.58654 1.60135 1.61267 1.62170 1.64835 1.65784 1.68260 1.68497 1.70999 1.73882 1.76355 1.76869 1.82775 1.86251 1.87619 1.88876 1.91111 1.92571 1.93925 2.06898 2.13258 2.16050 2.18949 2.23492 2.27565 2.28674 2.30787 2.32998 2.35755 2.37043 2.39587 2.43169 2.45060 2.47222 2.48717 2.52523 2.67589 2.69559 2.72909 2.74725 2.75930 2.77421 2.81676 2.83124 2.87194 2.89151 2.91677 3.17768 3.22527 3.23949 3.24387 3.24527 3.25015 3.26177 3.26278 3.27564 3.29221 3.31090 3.34629 3.35520 3.45505 3.46519 3.47232 3.49733 3.51108 3.62811 3.77628 3.79106 3.86534 3.89276 3.90825 3.92635 3.92978 3.93692 3.95627 3.96380 3.97523 3.99221 4.00943 4.01523 4.03444 4.04301 4.05848 4.07188 4.09012 4.10437 4.21792 4.34328 4.36971 4.48396 4.76781 4.79077 5.13365 5.14247 5.15344 5.18424 5.19545 5.22579 5.41342 5.46660 5.50819 5.53316 5.55948 5.60271 5.67957 5.70675 5.78272 5.80790 5.82908 5.87434 6.43318 6.46524 6.48358 6.52462 6.53419 6.57573 6.61713 6.72246 6.77091 14.67036 50.00855 50.01910 50.03281 50.03894 50.06551 50.07267 66.95645 66.96677 66.97705 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 B F F F O H H H H O H O H H H O H O H O H 0.961125 -0.501040 -0.384769 -0.471596 -0.792586 0.256668 0.408772 0.310893 0.262498 -0.730771 0.363047 -0.715823 0.343235 0.339550 0.382834 -0.650412 0.303439 -0.738351 0.337736 -0.567505 0.283056 -1.00000 -2.6277 0.1291 -1.1094 2.8552 -98.4755 -86.6482 -69.2107 -0.5666 2.4569 3.7767 -13.6974 -1.8700 15.5674 -0.5666 2.4569 3.7767 -53.9112 -17.5479 -14.9852 -5.1287 2.1363 -0.6408 -25.5226 -3.3999 3.3111 3.3746 -1648.0352 -984.5163 -444.4909 -46.6715 3.8676 39.9925 -22.4341 -16.6201 40.7824 -465.7350 -333.2838 -240.7038 -10.5647 41.8528 32.5769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF15 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0529311 RMSD=1.911e-09 Dipole=-0.9938376,-0.4743391,0.2216143 Quadrupole=-7.7930067,-2.5311333,10.32414,-2.2862092,-6.2494517,-0.2281637 PG=C01 [X(B1F3H11O6)] 0 -1.536641264 0.1271015271 -0.1356472959 0 -0.6148109838 0.1636232874 -1.2285192746 0 -2.5123325477 1.1160903776 -0.2822455963 0 -2.1749412318 -1.1587908932 -0.1535507368 0 -0.7624120134 0.2920694017 1.0949913037 0 -1.361938087 0.3395571164 1.8450420399 0 2.6722969062 -0.6021589969 0.8112818905 0 1.6440252908 2.186365624 -0.5509614947 0 0.1317677489 -1.8881269874 -1.6836134053 0 1.2461278787 -1.7356053801 1.1651676925 0 0.9511838098 -2.2634006556 0.4024494466 0 1.3786251247 2.2041394585 1.4054002008 0 2.1148276176 1.564094358 1.4277969219 0 0.5406709397 -1.0668188341 1.2545295195 0 0.5863226624 1.6406552391 1.3431794947 0 1.8004550135 1.7063296634 -1.3852063928 0 0.9724942557 1.2170541995 -1.5054650745 0 3.2545756373 0.1657589284 0.6405245006 0 2.9651548423 0.5014529644 -0.2252778383 0 -0.0922836483 -2.702064703 -1.2141418516 0 -0.9536217315 -2.462998026 -0.8332055702 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5366,.1271,-.1356;-.6148,.1636,-1.2285;-2.5123,1.1161,-.2822;-2.1749,-1.1588,-.1536;-.7624,.2921,1.095;-1.3619,.3396,1.845;2.6723,-.6022,.8113;1.644,2.1864,-.551;.1318,-1.8881,-1.6836;1.2461,-1.7356,1.1652;.9512,-2.2634,.4024;1.3786,2.2041,1.4054;2.1148,1.5641,1.4278;.5407,-1.0668,1.2545;.5863,1.6407,1.3432;1.8005,1.7063,-1.3852;.9725,1.2171,-1.5055;3.2546,.1658,.6405;2.9652,.5015,-.2253;-.0923,-2.7021,-1.2141;-.9536,-2.463,-.8332; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 664.4535870416 21 21 21 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) -0.0218788377 0.000000 1.430201 0.000000 1.396984 2.324482 0.000000 1.435711 2.310485 2.303363 0.000000 1.463256 2.331735 2.374450 2.378885 0.000000 1.999697 3.167954 2.540032 2.626860 0.961386 0.000000 4.375346 3.943639 5.570329 4.973576 3.560528 4.269724 0.000000 3.811784 3.106914 4.300350 5.092398 3.476846 4.264663 3.269391 0.000000 3.039890 2.230285 4.240333 2.862504 3.643276 4.432284 3.785829 4.491249 0.000000 3.592437 3.577695 4.934896 3.711529 2.854929 3.401549 1.855773 4.299451 3.062779 0.000000 3.491894 3.317053 4.887301 3.361838 3.153800 3.769217 2.426746 4.603199 2.272428 0.973293 0.000000 3.897139 3.882657 4.378533 5.134926 2.887283 3.343746 3.146724 1.974362 5.276675 3.949286 4.598644 0.000000 4.224042 4.058111 4.953339 5.321361 3.163434 3.709648 2.320241 2.127055 5.052844 3.422226 4.129785 0.975784 0.000000 2.770066 3.002442 4.055564 3.060343 1.889459 2.438549 2.226254 3.880773 3.078057 0.976182 1.525244 3.379955 3.070781 0.000000 2.997457 3.199684 3.538197 4.207336 1.923374 2.395922 3.108765 2.237030 4.671231 3.444730 4.032338 0.974233 1.532759 2.709310 0.000000 3.897637 2.870192 4.490550 5.052689 3.836639 4.722637 3.303602 0.975125 3.974127 4.319561 4.435734 2.865875 2.834087 4.030585 2.987059 0.000000 3.059438 1.925085 3.694655 4.168772 3.260041 4.176778 3.400909 1.517101 3.221911 3.990658 3.969151 3.100390 3.166921 3.608340 2.905743 0.969212 0.000000 4.853833 4.297148 5.917082 5.644877 4.044587 4.774229 0.978726 2.845411 4.401363 2.815013 3.356056 2.873886 1.968290 3.043276 3.128677 2.931111 3.304298 0.000000 4.518223 3.733199 5.512159 5.402050 3.960013 4.799601 1.542135 2.165729 3.983079 3.145286 3.477720 2.841712 2.141242 3.244600 3.068661 2.038060 2.474199 0.972661 0.000000 3.354624 2.912973 4.615558 2.800716 3.840053 4.496898 4.019310 5.229850 0.965970 2.895946 1.973479 5.752948 5.481906 3.028035 5.085235 4.800590 4.071623 4.781806 4.537434 0.000000 2.745016 2.677724 3.942462 1.911677 3.368219 3.897954 4.394809 5.333293 1.493901 3.059656 2.279247 5.677403 5.544816 2.922476 4.893675 5.027220 4.207688 5.176019 4.951197 0.971683 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4795,-.7245,-.1112;-.8396,-.3467,1.1108;-2.0426,-1.9979,.002;-2.5278,.2245,-.3596;-.4726,-.6571,-1.1708;-.8554,-.971,-1.995;2.2835,1.481,-.4569;2.0813,-1.4045,1.0668;-.9857,1.8579,1.4146;.6442,1.9703,-1.176;.0358,2.3916,-.5439;2.2291,-1.6356,-.8884;2.6749,-.7677,-.8739;.2587,1.0809,-1.2913;1.2915,-1.4098,-1.0261;1.8879,-.853,1.8474;.933,-.7058,1.7702;3.0574,1.0007,-.0988;2.7444,.6319,.7451;-1.3908,2.4984,.8156;-2.0159,1.9303,.3352; 0.9923083 0.6646246 0.5356256 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= 489 RedAO= T EigKep= 5.87D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.057147291787 -783.093845062432 -0.036697770645 -783.094063455900 -0.000218393468 -783.094427185148 -0.000363729248 -783.094453546883 -0.000026361735 -783.094454669739 -0.000001122855 -783.094454782983 -0.000000113244 -783.094454800627 -0.000000017644 -783.094454800795 -0.000000000168 -783.094454800887 -0.000000000092 -783.094454801 10 7.805523808250e+02 -3.201380951525e+03 9.733024076950e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1330.800S Wed Jun 28 09:00:33 2023 -24.51866 -24.51153 -24.50454 -19.01092 -19.00187 -18.99057 -18.98872 -18.98486 -18.98164 -6.71797 -1.06430 -1.02431 -1.01780 -0.90094 -0.89051 -0.88248 -0.87690 -0.86798 -0.86190 -0.44671 -0.41470 -0.40562 -0.39843 -0.39401 -0.39117 -0.38324 -0.36717 -0.36214 -0.31212 -0.30601 -0.28532 -0.28097 -0.27842 -0.27038 -0.26746 -0.26368 -0.25225 -0.25104 -0.23958 -0.22854 -0.20466 -0.19672 -0.19384 -0.18832 -0.17906 -0.17659 0.10041 0.12404 0.13898 0.14167 0.18718 0.19708 0.20381 0.21069 0.21868 0.24065 0.24851 0.25188 0.25429 0.26156 0.26847 0.27460 0.28020 0.28991 0.30254 0.30470 0.31718 0.32642 0.33035 0.33429 0.34115 0.34614 0.35022 0.35132 0.36026 0.36292 0.36678 0.37112 0.37328 0.37783 0.38914 0.39435 0.39607 0.40922 0.42315 0.42536 0.42928 0.44844 0.45948 0.47849 0.50045 0.50293 0.52037 0.52244 0.52528 0.54045 0.54206 0.55461 0.55667 0.57485 0.60082 0.60799 0.61469 0.62328 0.63216 0.64341 0.65234 0.65654 0.66012 0.66855 0.67886 0.69041 0.70624 0.71367 0.72355 0.73117 0.73673 0.75305 0.76471 0.77125 0.77706 0.78674 0.80096 0.83526 0.85041 0.85737 0.86523 0.87615 0.91228 0.91574 0.92498 0.95157 0.95549 0.97397 0.99924 1.00409 1.01800 1.02825 1.03509 1.03957 1.04704 1.05560 1.07273 1.08110 1.08369 1.09418 1.10653 1.11519 1.13404 1.13595 1.13700 1.14185 1.14736 1.16406 1.16888 1.17701 1.18588 1.19179 1.20130 1.22255 1.22405 1.23128 1.23811 1.24195 1.24812 1.26312 1.27039 1.28227 1.29126 1.30898 1.32127 1.34204 1.34886 1.36283 1.36907 1.37848 1.39547 1.41472 1.42027 1.42733 1.44946 1.45424 1.46888 1.47543 1.48232 1.49344 1.50884 1.51115 1.52078 1.53789 1.54845 1.55778 1.56291 1.57330 1.57828 1.58356 1.59608 1.60298 1.60656 1.63014 1.64073 1.65099 1.67027 1.70918 1.71900 1.74828 1.75732 1.76729 1.77475 1.78643 1.79023 1.80725 1.81266 1.83936 1.86457 1.89404 1.90353 1.95874 1.96498 2.01353 2.01997 2.06054 2.06935 2.08518 2.09088 2.13807 2.14712 2.16409 2.18046 2.20367 2.23629 2.28372 2.29172 2.31985 2.32526 2.35813 2.36895 2.39195 2.42241 2.44083 2.62755 2.65861 2.70522 2.79510 2.80667 2.82505 2.83515 2.85160 2.85948 2.87283 2.90307 2.92732 2.95339 2.96535 2.99495 3.01479 3.03158 3.14430 3.19077 3.24974 3.27113 3.28229 3.30080 3.32005 3.32526 3.35051 3.38927 3.42337 3.42873 3.45850 3.46624 3.50021 3.50887 3.53558 3.54467 3.55289 3.56835 3.57554 3.57822 3.58783 3.59882 3.62736 3.65802 3.67994 3.69323 3.71106 3.73296 3.74569 3.76180 3.94336 3.96251 3.98251 3.99926 4.01923 4.08337 4.11888 4.16842 4.20028 4.20503 4.22790 4.25586 4.27631 4.28103 4.33305 4.35396 4.37921 4.40238 4.43089 4.43188 4.45852 4.48921 4.49340 4.51297 4.73590 4.78530 4.78743 4.79864 4.80730 4.80941 4.83314 4.84822 4.86321 4.87057 4.88906 4.90464 4.92187 4.92506 4.94078 4.95929 4.98897 5.00524 5.00845 5.03510 5.04530 5.05779 5.09062 5.10332 5.12554 5.13855 5.14168 5.15319 5.15971 5.16687 5.18611 5.20921 5.25817 5.27723 5.28731 5.29906 5.31897 5.32680 5.34219 5.34839 5.35702 5.37192 5.37329 5.39715 5.40861 5.43088 5.45454 5.45948 5.47197 5.48422 5.48921 5.49096 5.51572 5.53283 5.55800 5.57213 5.58905 5.59941 5.62341 5.67713 5.68577 5.71713 5.72796 5.73804 5.74212 5.75888 5.76519 5.77862 5.78714 5.81223 5.81808 5.83684 5.87962 5.88573 5.92078 5.93797 5.96815 5.98944 6.07961 6.20414 6.51978 6.58637 6.61932 6.63055 6.68968 6.71169 6.77746 6.78556 6.78865 6.80116 6.82526 6.84345 6.85804 6.87149 6.89291 6.99273 7.01138 7.03214 7.07015 7.11503 7.11642 7.13512 7.14198 7.15897 7.16812 7.17463 7.18790 7.19920 7.21454 7.23871 7.26368 7.29323 7.36966 7.47001 7.49227 7.51772 7.54208 7.56001 7.78040 8.15633 8.19423 14.47183 14.47673 14.48788 14.49139 14.50007 14.50508 14.51146 14.52215 14.53419 14.53713 14.55406 14.56486 14.58517 14.58685 14.59375 14.60099 14.64403 14.70438 14.77976 14.79253 14.80752 14.80959 14.84364 14.85067 15.12341 15.21460 15.22561 15.23012 15.23200 15.24142 16.11483 19.46212 19.48386 19.49432 19.50503 19.52340 19.52735 19.53395 19.54917 19.58136 19.59537 19.64103 19.68324 19.71238 19.74423 19.77414 50.13643 50.15470 50.15892 50.17271 50.18112 50.28549 67.12303 67.18567 67.20908 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 B F F F O H H H H O H O H H H O H O H O H 1.234164 -0.500050 -0.449669 -0.515779 -0.934984 0.238067 0.405553 0.296727 0.279879 -0.751691 0.337101 -0.740090 0.325854 0.392640 0.419178 -0.646154 0.325996 -0.716806 0.307277 -0.617791 0.310577 -1.00000 -2.3406 0.1950 -1.0493 2.5725 -96.8863 -85.4278 -68.6896 -0.7379 2.4150 3.6598 -13.2184 -1.7599 14.9783 -0.7379 2.4150 3.6598 -48.9929 -15.7238 -13.7604 -4.3706 2.0445 -0.6686 -24.0902 -3.2340 2.8190 3.0619 -1622.3452 -969.9557 -440.9476 -44.7158 3.5872 34.7693 -20.4130 -13.7146 38.8890 -459.3514 -329.7122 -238.7318 -10.9799 38.6082 31.9483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF15 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0944548 RMSD=3.728e-09 Dipole=-0.8772708,-0.4546599,0.2190786 Quadrupole=-7.6034054,-2.319936,9.9233414,-2.1134293,-6.0618611,-0.186094 PG=C01 [X(B1F3H11O6)] 0 -1.536641264 0.1271015271 -0.1356472959 0 -0.6148109838 0.1636232874 -1.2285192746 0 -2.5123325477 1.1160903776 -0.2822455963 0 -2.1749412318 -1.1587908932 -0.1535507368 0 -0.7624120134 0.2920694017 1.0949913037 0 -1.361938087 0.3395571164 1.8450420399 0 2.6722969062 -0.6021589969 0.8112818905 0 1.6440252908 2.186365624 -0.5509614947 0 0.1317677489 -1.8881269874 -1.6836134053 0 1.2461278787 -1.7356053801 1.1651676925 0 0.9511838098 -2.2634006556 0.4024494466 0 1.3786251247 2.2041394585 1.4054002008 0 2.1148276176 1.564094358 1.4277969219 0 0.5406709397 -1.0668188341 1.2545295195 0 0.5863226624 1.6406552391 1.3431794947 0 1.8004550135 1.7063296634 -1.3852063928 0 0.9724942557 1.2170541995 -1.5054650745 0 3.2545756373 0.1657589284 0.6405245006 0 2.9651548423 0.5014529644 -0.2252778383 0 -0.0922836483 -2.702064703 -1.2141418516 0 -0.9536217315 -2.462998026 -0.8332055702