Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF31 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3578,-.441,-.0602;-.9362,-.1076,-1.2621;1.0079,-.76,-.2566;-.5017,.5736,.8693;-.9984,-1.6702,.5315;-2.1385,-1.6635,.6933;2.1628,.2939,-.5093;5.4194,.3669,1.1527;1.3207,3.5096,.6952;-3.3882,.2554,-1.5494;2.7868,1.0664,-.4765;2.3425,1.7832,.1327;-3.3728,-1.6404,.7938;-3.7675,-1.058,.0723;3.7068,.7723,-.1497;-3.6977,-1.3459,1.6512;1.5715,2.64,1.0216;.7537,2.1799,1.2567;5.0644,.2592,.266;5.8035,.3067,-.3474;-4.1627,-.0957,-1.0985;-4.7646,-.4066,-1.7797;-.7019,-2.5032,.1456; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141310/Gau-31375.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141310/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF31 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3748 1.4161 1.3835 1.5072 1.5837 1.1516 0.9647 1.2386 0.9937 0.9612 0.9621 0.9626 1.0403 1.0196 1.4556 1.0077 0.9631 1.5662 1.5097 0.9674 0.9617 0.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 109.8254 111.452 111.2319 111.0176 106.3014 106.8631 125.1362 118.1165 114.612 111.4411 106.6647 110.6619 113.3529 110.058 114.4611 109.1787 117.5825 106.9702 108.4368 123.2322 107.3979 119.9136 111.7978 106.8517 119.2994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 13 11 5 3 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 18 1 1 23 10 18 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.3859 171.8734 171.5607 177.9529 178.3376 176.4699 178.0609 179.4863 176.0815 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 75.7585 -47.9515 -163.8094 -55.4892 78.9888 -175.0082 -40.5302 66.3643 -159.1577 31.0091 150.8991 30.039 -93.1882 -104.3023 132.4705 -120.0932 -0.1101 119.9822 -120.0346 -102.154 114.3649 18.0367 -125.4445 -3.0713 121.1324 121.4588 -114.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 653.7589996702 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 36 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00066 0.00169 0.00193 0.00219 0.00419 0.00553 0.00792 0.01346 0.01588 0.01717 0.01985 0.02136 0.02295 0.02486 0.02886 0.02984 0.03294 0.03614 0.03934 0.04426 0.05423 0.05674 0.06898 0.07545 0.08977 0.10267 0.10774 0.10974 0.11321 0.11813 0.12337 0.12447 0.13048 0.13156 0.15016 0.15540 0.15957 0.16084 0.16176 0.16561 0.18068 0.20801 0.24911 0.26078 0.28140 0.40209 0.41689 0.43611 0.45870 0.46319 0.48055 0.49269 0.54035 0.54484 0.54874 0.55000 0.55167 0.55238 0.56162 0.57133 0.67308 1.84681 -2.63412413e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.61856 2.68452 2.63548 2.85413 3.13009 2.11444 1.82464 2.45330 1.86812 1.82106 1.82121 1.82825 1.97289 1.91301 2.74794 1.89064 1.82185 3.06110 2.92537 1.83868 1.82175 1.81936 1.93138 1.94011 1.92624 1.93277 1.85317 1.87753 2.19834 2.03962 1.98992 1.95877 1.87929 1.95757 1.98425 1.92249 2.05070 1.91012 2.15935 1.89747 1.91752 2.22814 1.88202 2.16843 1.92840 1.88538 2.23509 3.07666 2.84323 2.98462 2.88445 3.17904 3.11327 3.14053 3.09825 3.12537 3.08949 1.48656 -0.67296 -2.70609 -0.77497 1.55720 -2.86885 -0.53669 1.34440 -2.60662 0.35585 2.47875 0.41519 -1.78311 -1.90170 2.18319 -2.32576 -0.07035 1.82085 -2.20693 -1.31518 1.94666 0.84817 -2.17317 0.07041 2.38855 2.29285 -1.67220 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 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 -0.00001 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 -0.00006 -0.00001 0.00002 0.00009 -0.00004 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00004 -0.00005 -0.00004 -0.00000 0.00017 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00004 0.00002 -0.00009 -0.00011 -0.00011 -0.00004 0.00006 -0.00001 -0.00001 0.00004 -0.00004 -0.00021 0.00000 -0.00004 0.00018 -0.00011 0.00002 0.00015 0.00001 0.00025 0.00004 0.00003 0.00006 0.00001 0.00004 -0.00002 -0.00011 -0.00003 0.00009 0.00004 0.00014 0.00009 0.00016 -0.00010 -0.00050 -0.00011 -0.00051 -0.00006 -0.00047 0.00032 0.00029 0.00023 0.00025 0.00061 0.00063 0.00001 -0.00021 -0.00004 -0.00026 0.00048 -0.00074 0.00048 -0.00074 -0.00023 0.00039 -0.00023 0.00038 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00001 -0.00008 -0.00002 0.00000 0.00008 0.00007 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00005 -0.00002 -0.00000 -0.00004 -0.00005 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00016 0.00002 -0.00006 0.00006 -0.00007 -0.00001 0.00003 -0.00004 0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00013 -0.00001 -0.00013 -0.00001 -0.00013 -0.00002 -0.00013 -0.00002 -0.00005 0.00009 0.00006 -0.00004 -0.00002 0.00003 0.00005 -0.00019 0.00000 -0.00027 -0.00007 0.00000 0.00023 0.00001 0.00024 -0.00007 0.00001 0.00002 0.00007 -0.00005 0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00006 -0.00005 -0.00013 -0.00006 -0.00000 0.00025 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00004 0.00005 -0.00012 -0.00016 -0.00013 -0.00004 0.00002 -0.00006 0.00005 0.00002 -0.00004 -0.00022 0.00001 -0.00004 0.00020 -0.00010 -0.00002 0.00016 0.00002 0.00041 0.00006 -0.00003 0.00012 -0.00006 0.00003 0.00001 -0.00015 -0.00003 0.00005 0.00003 0.00015 0.00011 0.00018 -0.00012 -0.00064 -0.00012 -0.00064 -0.00007 -0.00060 0.00030 0.00016 0.00021 0.00021 0.00070 0.00070 -0.00003 -0.00023 -0.00000 -0.00021 0.00029 -0.00073 0.00021 -0.00081 -0.00022 0.00062 -0.00022 0.00062 2.61849 2.68452 2.63550 2.85420 3.13004 2.11447 1.82466 2.45329 1.86812 1.82106 1.82121 1.82823 1.97294 1.91295 2.74781 1.89059 1.82185 3.06135 2.92553 1.83868 1.82176 1.81935 1.93137 1.94015 1.92627 1.93276 1.85315 1.87748 2.19838 2.03950 1.98976 1.95864 1.87925 1.95759 1.98419 1.92254 2.05072 1.91007 2.15913 1.89748 1.91748 2.22834 1.88192 2.16841 1.92857 1.88540 2.23551 3.07671 2.84320 2.98474 2.88439 3.17907 3.11328 3.14038 3.09823 3.12542 3.08952 1.48671 -0.67285 -2.70591 -0.77508 1.55656 -2.86897 -0.53733 1.34433 -2.60722 0.35616 2.47891 0.41541 -1.78290 -1.90099 2.18389 -2.32579 -0.07058 1.82084 -2.20714 -1.31489 1.94593 0.84838 -2.17399 0.07019 2.38916 2.29263 -1.67158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001087 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.097504e-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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3857 1.4206 1.3946 1.5103 1.6564 1.1189 0.9656 1.2982 0.9886 0.9637 0.9637 0.9675 1.044 1.0123 1.4541 1.0005 0.9641 1.6199 1.548 0.973 0.964 0.9628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.6598 111.1603 110.3653 110.7395 106.1789 107.5745 125.9554 116.8618 114.014 112.2295 107.6751 112.1606 113.689 110.1504 117.4962 109.4416 123.7218 108.7172 109.8656 127.663 107.8316 124.2418 110.4894 108.0243 128.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 11 13 11 5 3 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 10 18 1 1 23 10 18 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.2794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.9052 171.0063 165.2667 182.1458 178.377 179.9391 177.5168 179.0703 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 85.1737 -38.5575 -155.0473 -44.4022 89.2208 -164.373 -30.75 77.0287 -149.3483 20.389 142.022 23.7888 -102.1644 -108.9592 125.0876 -133.2563 -4.0306 104.3268 -126.4475 -75.3543 111.5357 48.5963 -124.5137 4.034 136.8536 131.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194358934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3577,-.441,-.0602;-.9362,-.1076,-1.2621;1.0079,-.7599,-.2566;-.5017,.5736,.8693;-.9984,-1.6702,.5315;-2.1385,-1.6635,.6933;2.1628,.2939,-.5093;5.4194,.367,1.1527;1.3207,3.5096,.6952;-3.3882,.2554,-1.5495;2.7868,1.0665,-.4765;2.3425,1.7832,.1327;-3.3728,-1.6404,.7938;-3.7675,-1.058,.0723;3.7068,.7723,-.1497;-3.6977,-1.3459,1.6512;1.5715,2.64,1.0216;.7537,2.1799,1.2567;5.0644,.2592,.266;5.8035,.3067,-.3475;-4.1627,-.0957,-1.0985;-4.7646,-.4065,-1.7797;-.7019,-2.5032,.1455; 0.000000 1.374845 0.000000 1.416096 2.283886 0.000000 1.383525 2.279394 2.307558 0.000000 1.507151 2.379599 2.339864 2.322802 0.000000 2.287684 2.773085 3.408648 2.777536 1.151579 0.000000 2.663604 3.214254 1.583688 3.013024 3.864442 4.876358 0.000000 5.958138 6.815399 4.766231 5.931486 6.761962 7.839401 3.656918 0.000000 4.358320 4.691327 4.385490 3.459980 5.677599 6.223091 3.535670 5.185082 0.000000 3.447650 2.495340 4.693426 3.779331 3.708002 3.205254 5.647716 9.213443 6.148297 0.000000 3.511990 3.981992 2.559018 3.587284 4.778426 5.751549 0.993682 3.173968 3.080829 6.319789 0.000000 3.503661 4.033646 2.898278 3.177327 4.821478 5.680998 1.631702 3.537399 2.083563 6.164796 1.040277 0.000000 3.355406 3.537437 4.590167 3.626427 2.389074 1.238610 6.006888 9.025634 6.968597 3.014133 6.847073 6.695039 0.000000 3.467657 3.271134 4.796005 3.736661 2.872888 1.845460 6.110163 9.359315 6.865879 2.121096 6.911852 6.738570 1.007684 0.000000 4.242690 4.854754 3.105301 4.334646 5.344945 6.388373 1.655932 2.189410 3.728310 7.250173 1.019648 1.721273 7.538722 7.698311 0.000000 3.860452 4.200781 5.111347 3.809204 2.940278 1.857281 6.457697 9.289998 7.047925 3.592191 7.238484 6.970022 0.963057 1.606401 7.909243 0.000000 3.792732 4.364965 3.675677 2.931123 5.042060 5.691417 2.863100 4.470999 0.962121 6.074138 2.489402 1.455569 6.543744 6.563640 3.069095 6.636883 0.000000 3.136652 3.799012 3.316169 2.075166 4.291728 4.842933 2.942991 5.006612 1.550737 5.360338 2.894340 1.986229 5.642469 5.685762 3.560866 5.692240 0.967367 0.000000 5.476864 6.202908 4.215018 5.607503 6.367906 7.467338 3.003574 0.961196 4.976430 8.645318 2.527896 3.122298 8.664509 8.931648 1.509675 9.014937 4.294066 4.822072 0.000000 6.213068 6.814033 4.913583 6.427045 7.137668 8.248663 3.644301 1.549672 5.607222 9.270059 3.113516 3.793206 9.449795 9.676885 2.156837 9.848761 5.022684 5.619773 0.961670 0.000000 3.959131 3.230687 5.280648 4.209846 3.892101 3.124982 6.364788 9.853838 6.803130 0.962561 7.073412 6.882131 2.567192 1.566181 7.973837 3.056070 6.697744 5.907274 9.334146 10.002515 0.000000 4.730532 3.874794 5.980529 5.113693 4.595925 3.819911 7.077638 10.625943 7.647963 1.544548 7.803315 7.678734 3.175223 2.201938 8.706923 3.713672 7.567997 6.808854 10.061628 10.688495 0.960704 0.000000 2.100757 2.788348 2.474663 3.167032 0.964693 1.751841 4.056903 6.835354 6.367555 4.206978 5.029929 5.257480 2.880700 3.389931 5.500176 3.546994 5.690997 5.028320 6.394899 7.103400 4.395490 4.960621 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.515,-.3473,.0639;1.0606,.1042,1.2423;-.7124,-1.0041,.3236;.3438,.684,-.8423;1.4084,-1.3657,-.5964;2.4985,-1.0685,-.8186;-2.0784,-.2806,.668;-5.3407,-1.0098,-.8149;-2.1455,3.0606,-.4866;3.3548,1.0716,1.4086;-2.8777,.3094,.6909;-2.6648,1.1239,.0797;3.6791,-.7324,-.9841;3.9563,-.0796,-.2683;-3.7115,-.2032,.4053;3.8682,-.3529,-1.8488;-2.1882,2.1606,-.824;-1.2962,1.9259,-1.1156;-4.9183,-1.037,.0481;-5.6081,-1.1868,.7012;4.1648,.9344,.907;4.8646,.7762,1.5458;1.3544,-2.2521,-.2193; 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1.6629819 0.3530093 0.3333968 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 -1.39074793e+00 1.57858943e-01 -1.12238825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.003293970 -0.004804711 0.000992295 -0.006125004 0.001248280 -0.005350659 0.005886472 -0.002808707 -0.000379397 0.001723730 0.007506180 0.005507728 0.000248820 -0.002191481 0.000192813 0.003118555 0.000711900 -0.000746693 0.000930523 -0.000056392 -0.000475722 0.001347329 -0.000328217 0.003202764 -0.000391886 0.003348435 0.000086998 0.004188637 0.001915588 -0.002072106 0.000428944 -0.000083274 -0.000120967 0.001179793 -0.000905233 -0.000864967 -0.002775420 -0.000007230 0.000182995 -0.000065514 -0.000321789 0.001111750 -0.002016723 0.000385653 -0.000635754 -0.001219577 -0.000011752 0.001778435 0.001104515 -0.000291185 -0.000355532 -0.004442248 -0.002622966 0.001245768 -0.000966419 0.000459619 -0.000529950 0.002694046 -0.000457313 -0.001957873 0.000003972 -0.000789442 0.002133847 -0.002992175 -0.000175630 -0.002615916 0.001433600 0.000279669 -0.000329854 0.007506180 0.002370987 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901967944544 -783.901970793093 -0.000002848549 -783.901970797888 -0.000000004795 -783.901970824652 -0.000000026764 -783.901970825266 -0.000000000614 -783.901970825276 -0.000000000010 -783.901970825 6 7.815385353566e+02 -3.158208822083e+03 9.371044119674e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT10126.600S Wed Jun 28 11:21:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.913520 -0.326923 -0.422091 -0.377418 -0.783132 0.605616 0.353294 0.319480 0.317006 0.312506 -0.591783 0.484173 -0.652892 0.466342 0.536838 0.315298 -0.581790 0.342766 -0.605960 0.324368 -0.583085 0.312563 0.321304 1.00000 -24.79867 -24.78621 -24.77892 -19.34273 -19.31305 -19.30578 -19.29813 -19.29001 -19.26653 -7.01082 -1.34846 -1.30790 -1.29823 -1.24690 -1.21210 -1.19359 -1.18533 -1.17741 -1.15258 -0.76188 -0.75028 -0.74001 -0.73047 -0.71602 -0.70834 -0.70585 -0.68540 -0.66873 -0.64834 -0.64450 -0.59997 -0.58865 -0.56870 -0.56506 -0.55556 -0.54955 -0.54180 -0.53938 -0.53388 -0.52097 -0.51137 -0.49970 -0.49791 -0.49362 -0.48756 -0.46079 -0.13536 -0.12270 -0.10566 -0.09318 -0.07868 -0.05644 -0.04870 -0.04032 -0.03306 -0.01960 -0.00482 0.00357 0.00515 0.01308 0.01836 0.02459 0.02892 0.03294 0.04052 0.04231 0.05221 0.06285 0.06422 0.07185 0.07678 0.08392 0.08650 0.09002 0.09512 0.10199 0.10733 0.12405 0.12587 0.13831 0.14211 0.14483 0.14612 0.15415 0.17213 0.17347 0.17656 0.18658 0.19530 0.19925 0.20281 0.21445 0.23023 0.23443 0.24476 0.26436 0.27795 0.31351 0.32345 0.34007 0.34805 0.35403 0.36327 0.36785 0.37166 0.37722 0.38711 0.39149 0.39831 0.40311 0.41157 0.42704 0.45015 0.46770 0.47863 0.49133 0.51233 0.51655 0.52880 0.63757 0.73895 0.75504 0.77464 0.79173 0.79881 0.81514 0.82474 0.83591 0.84638 0.85856 0.87207 0.87587 0.88040 0.88973 0.91483 0.91931 0.92196 0.94956 0.96237 1.02370 1.05883 1.07293 1.09131 1.10188 1.12707 1.13407 1.15365 1.16076 1.18112 1.19864 1.20877 1.22660 1.23286 1.24381 1.24787 1.25940 1.26131 1.27222 1.28637 1.29285 1.30585 1.31185 1.31942 1.32763 1.33545 1.35087 1.35995 1.37619 1.39220 1.43941 1.44236 1.46059 1.49479 1.51110 1.52225 1.59298 1.61207 1.62638 1.67241 1.71784 1.74534 1.75043 1.79346 1.81568 1.85284 1.86738 1.87310 1.87800 1.88540 1.90024 1.90809 1.93988 1.96258 2.04685 2.07237 2.07943 2.09343 2.11722 2.15004 2.17538 2.18427 2.20851 2.24948 2.29385 2.33066 2.36340 2.39171 2.42710 2.47575 2.51279 2.52166 2.53211 2.58886 2.59525 2.62103 2.69148 2.89271 2.95653 2.96896 2.98450 2.99914 3.01859 3.03940 3.04049 3.07875 3.10893 3.12955 3.14359 3.15489 3.17015 3.18728 3.20076 3.31111 3.48242 3.50603 3.52466 3.55616 3.57591 3.63121 3.63728 3.65124 3.65816 3.67203 3.67736 3.69074 3.69652 3.70431 3.71159 3.71785 3.73705 3.74451 3.76512 3.78441 3.83412 3.85757 3.94566 4.10175 4.12328 4.23511 4.51732 4.53098 4.76585 4.79724 4.81901 4.84083 4.87431 4.90744 5.12075 5.13228 5.20189 5.22155 5.34304 5.45925 5.47779 5.50379 5.53693 5.57140 5.67106 5.75453 6.16277 6.17570 6.20209 6.27338 6.30117 6.35136 6.40912 6.49214 6.51976 14.40235 49.67751 49.71739 49.72345 49.73918 49.75042 49.78037 66.68672 66.69393 66.70616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955195 -0.343678 -0.445755 -0.369033 -0.771528 0.598799 0.364833 0.325286 0.326301 0.317246 -0.592577 0.488068 -0.656735 0.447166 0.558987 0.317367 -0.605413 0.346359 -0.635333 0.329230 -0.610594 0.319623 0.336186 1.00000 -1.68269246e+00 -8.90304939e-02 -2.05756160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2770 -0.2263 -0.5230 4.3148 31.3022 -40.6425 -52.0057 5.3647 0.4829 1.7542 51.7508 -20.1938 -31.5570 5.3647 0.4829 1.7542 -194.7160 21.6924 0.3796 -26.4258 -38.5996 13.1923 25.4432 2.6482 -5.9888 15.7843 -345.3222 -280.9688 -235.7164 504.6225 3.4443 -87.0333 -25.7392 -4.5256 15.1121 -435.8496 -302.1790 -105.7877 75.2306 39.7780 41.7869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9019708 7.431E-9 8.354E-6 36.6389225,-13.574837,-23.0640855,9.9868365,3.9690776,-1.0213263 C01 [X(B1F3H13O6)] 1.6335948 0.3578447 0.2916008 -0.000015854 -0.000000217 -0.000015993 0.000011437 -0.000002291 0.000007397 0.000006102 0.000001506 -0.000001630 0.000001985 0.000004419 0.000002834 0.000010648 0.000000145 0.000019777 -0.000017726 -0.000002516 -0.000001200 -0.000005157 0.000002173 0.000002140 0.000005096 0.000001021 -0.000002282 0.000003583 -0.000002455 -0.000002532 -0.000006868 -0.000000729 0.000002643 0.000017435 -0.000013314 -0.000011789 -0.000014833 0.000012151 0.000013629 0.000009758 0.000009715 -0.000011163 0.000005945 -0.000012639 0.000022500 -0.000012978 0.000006757 -0.000004668 -0.000001314 0.000001741 -0.000002451 0.000002947 -0.000002807 -0.000002421 0.000000056 -0.000002153 0.000000780 0.000000862 -0.000003636 0.000008171 -0.000000662 -0.000000728 0.000000202 -0.000007201 -0.000005276 -0.000014362 0.000006633 0.000010288 -0.000000258 0.000000106 -0.000001156 -0.000009325 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4158,-.4594,-.0068;-1.1411,-.1091,-1.1344;.9126,-.8206,-.3576;-.4157,.5718,.9321;-1.0227,-1.6757,.6516;-2.1364,-1.6901,.7582;2.1832,.2228,-.5588;5.4772,.2399,1.1167;1.2873,3.4957,.7757;-3.1171,.185,-1.531;2.7708,1.0163,-.5114;2.2883,1.7336,.0739;-3.4341,-1.6818,.794;-3.7949,-1.0839,.0776;3.7007,.784,-.1856;-3.8548,-1.4659,1.6342;1.4602,2.5613,.9363;.6146,2.1131,1.1121;5.1536,.4544,.2347;5.9162,.5208,-.3514;-3.9755,-.0323,-1.1413;-4.628,-.0504,-1.849;-.6763,-2.5147,.3224; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF31 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4158,-.4594,-.0068;-1.1411,-.1091,-1.1344;.9126,-.8206,-.3576;-.4157,.5718,.9321;-1.0227,-1.6757,.6516;-2.1364,-1.6901,.7582;2.1832,.2228,-.5588;5.4772,.2399,1.1167;1.2873,3.4957,.7757;-3.1171,.185,-1.531;2.7708,1.0163,-.5114;2.2883,1.7336,.0739;-3.4341,-1.6818,.794;-3.7949,-1.0839,.0776;3.7007,.784,-.1856;-3.8548,-1.4659,1.6342;1.4602,2.5613,.9363;.6146,2.1131,1.1121;5.1536,.4544,.2347;5.9162,.5208,-.3514;-3.9755,-.0323,-1.1413;-4.628,-.0504,-1.849;-.6763,-2.5147,.3224; Optimization basicity/ CONF31 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3857 1.4206 1.3946 1.5103 1.6564 1.1189 0.9656 1.2982 0.9886 0.9637 0.9637 0.9675 1.044 1.0123 1.4541 1.0005 0.9641 1.6199 1.548 0.973 0.964 0.9628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.6598 111.1603 110.3653 110.7395 106.1789 107.5745 125.9554 116.8618 114.014 112.2295 107.6751 112.1606 113.689 110.1504 117.4962 109.4416 123.7218 108.7172 109.8656 127.663 107.8316 124.2418 110.4894 108.0243 128.0614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 13 11 5 3 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 18 1 1 23 10 18 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.9052 171.0063 165.2667 182.1458 178.377 179.9391 177.5168 179.0703 177.0145 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 85.1737 -38.5575 -155.0473 -44.4022 89.2208 -164.373 -30.75 77.0287 -149.3483 20.389 142.022 23.7888 -102.1644 -108.9592 125.0876 -133.2563 -4.0306 104.3268 -126.4475 -75.3543 111.5357 48.5963 -124.5137 4.034 136.8536 131.3704 -95.81 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00046 0.00071 0.00105 0.00119 0.00144 0.00269 0.00505 0.00578 0.00768 0.00892 0.01004 0.01146 0.01175 0.01588 0.01669 0.02095 0.02191 0.02277 0.02304 0.02554 0.02840 0.02954 0.03326 0.03679 0.03968 0.04067 0.04340 0.04525 0.05466 0.05698 0.06286 0.07689 0.07797 0.08187 0.08310 0.08881 0.09581 0.10150 0.10403 0.10433 0.13228 0.15154 0.18812 0.24655 0.26039 0.28744 0.29138 0.33875 0.39339 0.40275 0.41821 0.44062 0.49319 0.51758 0.52701 0.53304 0.53338 0.53527 0.53745 0.53895 0.60089 1.02711 Angle between quadratic step and forces= 73.43 degrees. 1 2 3 0.00118448 0.00000113 0.00000000 0.00000086 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.61856 2.68452 2.63548 2.85413 3.13009 2.11444 1.82464 2.45330 1.86812 1.82106 1.82121 1.82825 1.97289 1.91301 2.74794 1.89064 1.82185 3.06110 2.92537 1.83868 1.82175 1.81936 1.93138 1.94011 1.92624 1.93277 1.85317 1.87753 2.19834 2.03962 1.98992 1.95877 1.87929 1.95757 1.98425 1.92249 2.05070 1.91012 2.15935 1.89747 1.91752 2.22814 1.88202 2.16843 1.92840 1.88538 2.23509 3.07666 2.84323 2.98462 2.88445 3.17904 3.11327 3.14053 3.09825 3.12537 3.08949 1.48656 -0.67296 -2.70609 -0.77497 1.55720 -2.86885 -0.53669 1.34440 -2.60662 0.35585 2.47875 0.41519 -1.78311 -1.90170 2.18319 -2.32576 -0.07035 1.82085 -2.20693 -1.31518 1.94666 0.84817 -2.17317 0.07041 2.38855 2.29285 -1.67220 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 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 -0.00001 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 -0.00008 -0.00000 0.00005 0.00006 -0.00015 0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00019 -0.00009 -0.00049 -0.00015 -0.00000 0.00068 0.00044 0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00008 0.00001 0.00000 -0.00013 0.00023 -0.00033 -0.00022 -0.00025 -0.00012 -0.00011 -0.00012 0.00019 0.00007 -0.00003 -0.00035 0.00002 -0.00006 0.00024 -0.00006 -0.00025 0.00029 0.00004 0.00139 0.00004 0.00001 0.00016 -0.00035 -0.00013 -0.00001 -0.00011 -0.00001 -0.00007 -0.00009 0.00075 0.00069 0.00083 -0.00096 -0.00197 -0.00098 -0.00198 -0.00093 -0.00194 -0.00029 -0.00063 0.00075 0.00056 0.00170 0.00151 0.00043 0.00007 0.00070 0.00035 -0.00201 -0.00113 -0.00237 -0.00150 -0.00048 0.00178 -0.00037 0.00190 -0.00008 -0.00000 0.00005 0.00006 -0.00015 0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00019 -0.00009 -0.00049 -0.00015 -0.00000 0.00068 0.00044 0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00008 0.00001 0.00000 -0.00013 0.00023 -0.00033 -0.00022 -0.00025 -0.00012 -0.00011 -0.00012 0.00019 0.00007 -0.00003 -0.00035 0.00002 -0.00006 0.00024 -0.00006 -0.00025 0.00029 0.00004 0.00139 0.00004 0.00001 0.00016 -0.00035 -0.00013 -0.00001 -0.00011 -0.00001 -0.00007 -0.00009 0.00075 0.00069 0.00083 -0.00096 -0.00197 -0.00098 -0.00198 -0.00093 -0.00194 -0.00029 -0.00063 0.00075 0.00056 0.00170 0.00151 0.00043 0.00007 0.00070 0.00035 -0.00201 -0.00113 -0.00237 -0.00150 -0.00048 0.00179 -0.00037 0.00190 2.61848 2.68452 2.63552 2.85419 3.12994 2.11445 1.82467 2.45330 1.86813 1.82106 1.82121 1.82822 1.97308 1.91292 2.74745 1.89050 1.82185 3.06178 2.92580 1.83869 1.82176 1.81933 1.93135 1.94016 1.92631 1.93278 1.85318 1.87740 2.19857 2.03929 1.98969 1.95852 1.87916 1.95747 1.98413 1.92268 2.05076 1.91008 2.15901 1.89749 1.91745 2.22838 1.88196 2.16818 1.92869 1.88542 2.23649 3.07669 2.84325 2.98478 2.88410 3.17891 3.11325 3.14042 3.09825 3.12529 3.08940 1.48731 -0.67227 -2.70526 -0.77592 1.55523 -2.86983 -0.53867 1.34347 -2.60856 0.35556 2.47812 0.41594 -1.78254 -1.89999 2.18471 -2.32533 -0.07027 1.82155 -2.20657 -1.31719 1.94553 0.84579 -2.17467 0.06993 2.39033 2.29248 -1.67030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.003665 0.001184 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.665140e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 655.6834939617 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0195900279 0.000000 1.385682 0.000000 1.420586 2.308075 0.000000 1.394634 2.293538 2.316512 0.000000 1.510340 2.378631 2.344112 2.344813 0.000000 2.249501 2.659277 3.361136 2.847330 1.118912 0.000000 2.743137 3.390040 1.656370 3.016391 3.917497 4.904321 0.000000 6.039763 6.999362 4.912622 5.905065 6.792192 7.862585 3.695689 0.000000 4.376757 4.747690 4.478286 3.387329 5.665207 6.214082 3.646268 5.317050 0.000000 3.167877 2.036747 4.315834 3.676211 3.551453 3.117414 5.388830 8.993060 5.973341 0.000000 3.547825 4.118002 2.617444 3.526357 4.794809 5.746089 0.988568 3.252399 3.163016 6.033088 0.000000 3.482543 4.076347 2.933039 3.065584 4.787428 5.636311 1.641320 3.672514 2.144617 5.847430 1.044007 0.000000 3.353470 3.383755 4.578382 3.769449 2.415653 1.298232 6.083714 9.121862 7.007067 2.998566 6.890963 6.702958 0.000000 3.437317 3.075927 4.734844 3.858818 2.892214 1.892420 6.152187 9.423547 6.876677 2.158026 6.918532 6.703972 1.000485 0.000000 4.303904 5.014062 3.221459 4.270696 5.390835 6.409649 1.660429 2.268937 3.755238 6.975026 1.012319 1.721621 7.612183 7.729272 0.000000 3.941144 4.107276 5.206867 4.058657 3.005065 1.941795 6.642145 9.500721 7.196948 3.645307 7.393516 7.099933 0.964082 1.603907 8.090695 0.000000 3.678777 4.264442 3.662102 2.734389 4.919071 5.571470 2.868199 4.643012 0.963743 5.717152 2.490105 1.454149 6.479043 6.452905 3.072049 6.704785 0.000000 2.988538 3.614854 3.294670 1.862649 4.152983 4.707177 2.970713 5.210853 1.573950 4.962773 2.913354 2.005702 5.558287 5.543850 3.601971 5.749568 0.972986 0.000000 5.649114 6.466545 4.468033 5.614053 6.546627 7.616968 3.083358 0.963662 4.948772 8.461429 2.559374 3.142031 8.867150 9.081157 1.548038 9.316592 4.309630 4.911572 0.000000 6.416678 7.128498 5.180297 6.460844 7.346989 8.423980 3.750634 1.557870 5.616664 9.116171 3.188202 3.848829 9.674275 9.852093 2.237238 10.166706 5.067356 5.725701 0.964031 0.000000 3.760419 2.835419 5.012853 4.163707 3.825477 3.120634 6.191409 9.722435 6.619627 0.967467 6.856319 6.620465 2.599854 1.619864 7.778394 3.126153 6.371012 5.545236 9.245094 9.938578 0.000000 4.615553 3.559831 5.789241 5.085807 4.678994 3.961556 6.937661 10.535374 7.379363 1.561831 7.594028 7.396989 3.327513 2.339616 8.534035 3.838470 7.186408 6.397925 10.013855 10.665309 0.962762 0.000000 2.097711 2.850430 2.420108 3.156889 0.965560 1.732547 4.055491 6.788537 6.339250 4.084246 5.004608 5.186392 2.919181 3.439864 5.504316 3.594938 5.541373 4.868896 6.543088 7.288968 4.380531 5.138433 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5591,-.3479,.0453;1.2229,.2455,1.107;-.6128,-1.0128,.4954;.248,.5883,-.9405;1.4266,-1.4083,-.5904;2.5,-1.1453,-.7656;-2.0982,-.317,.7252;-5.3619,-1.2444,-.7399;-2.1418,2.9859,-.8191;3.073,1.0575,1.3647;-2.8722,.2961,.6765;-2.6196,1.0745,.0281;3.7484,-.809,-.8829;3.9768,-.0952,-.2201;-3.7253,-.1853,.4211;4.0583,-.5461,-1.7572;-2.0753,2.0301,-.9233;-1.1523,1.8019,-1.1297;-5.0626,-.8997,.1088;-5.7874,-.9932,.7376;3.9386,1.0419,.9329;4.607,1.235,1.5985;1.3246,-2.2855,-.2001; 1.6629819 0.3530093 0.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901970825255 -783.901970825 1 7.815385354699e+02 -3.158208835853e+03 9.371044256238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 9.59D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.94D+00 1.57D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D-02 1.34D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.50D-05 7.58D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.97D-08 2.84D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.61D-11 7.92D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.99D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.706 3.162 60.300 -1.060 0.214 55.951 77.995 3.734 71.357 -1.562 -0.217 69.573 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2940.900S Wed Jun 28 11:27:58 2023 -24.79867 -24.78621 -24.77892 -19.34273 -19.31305 -19.30578 -19.29813 -19.29001 -19.26653 -7.01082 -1.34846 -1.30790 -1.29823 -1.24690 -1.21210 -1.19359 -1.18533 -1.17741 -1.15258 -0.76188 -0.75028 -0.74001 -0.73047 -0.71602 -0.70834 -0.70585 -0.68540 -0.66873 -0.64834 -0.64450 -0.59997 -0.58865 -0.56870 -0.56506 -0.55556 -0.54955 -0.54180 -0.53938 -0.53388 -0.52097 -0.51137 -0.49970 -0.49791 -0.49362 -0.48756 -0.46079 -0.13536 -0.12270 -0.10566 -0.09318 -0.07868 -0.05644 -0.04870 -0.04032 -0.03306 -0.01960 -0.00482 0.00357 0.00515 0.01308 0.01836 0.02459 0.02892 0.03294 0.04052 0.04231 0.05221 0.06285 0.06422 0.07185 0.07678 0.08392 0.08650 0.09002 0.09512 0.10199 0.10733 0.12405 0.12587 0.13831 0.14211 0.14483 0.14612 0.15415 0.17213 0.17347 0.17656 0.18658 0.19530 0.19925 0.20281 0.21445 0.23023 0.23443 0.24476 0.26436 0.27795 0.31351 0.32345 0.34007 0.34805 0.35403 0.36327 0.36785 0.37166 0.37722 0.38711 0.39149 0.39831 0.40311 0.41157 0.42704 0.45015 0.46770 0.47863 0.49133 0.51233 0.51655 0.52880 0.63757 0.73895 0.75504 0.77464 0.79173 0.79881 0.81514 0.82474 0.83591 0.84638 0.85856 0.87207 0.87587 0.88040 0.88973 0.91483 0.91931 0.92196 0.94956 0.96237 1.02370 1.05883 1.07293 1.09131 1.10188 1.12707 1.13407 1.15365 1.16076 1.18112 1.19864 1.20877 1.22660 1.23286 1.24381 1.24787 1.25940 1.26131 1.27222 1.28637 1.29285 1.30585 1.31185 1.31942 1.32763 1.33545 1.35087 1.35995 1.37619 1.39220 1.43941 1.44236 1.46059 1.49479 1.51110 1.52225 1.59298 1.61207 1.62638 1.67241 1.71784 1.74534 1.75043 1.79346 1.81568 1.85284 1.86738 1.87310 1.87800 1.88540 1.90024 1.90809 1.93988 1.96258 2.04685 2.07237 2.07943 2.09343 2.11722 2.15004 2.17538 2.18427 2.20851 2.24948 2.29385 2.33066 2.36340 2.39171 2.42710 2.47575 2.51279 2.52166 2.53211 2.58886 2.59525 2.62103 2.69148 2.89271 2.95653 2.96896 2.98450 2.99914 3.01859 3.03940 3.04049 3.07875 3.10893 3.12955 3.14359 3.15489 3.17015 3.18728 3.20076 3.31111 3.48242 3.50603 3.52466 3.55616 3.57591 3.63121 3.63728 3.65124 3.65816 3.67203 3.67736 3.69074 3.69652 3.70431 3.71159 3.71785 3.73705 3.74451 3.76512 3.78441 3.83412 3.85757 3.94566 4.10175 4.12328 4.23511 4.51732 4.53098 4.76585 4.79724 4.81901 4.84083 4.87431 4.90744 5.12075 5.13228 5.20189 5.22155 5.34304 5.45925 5.47779 5.50379 5.53693 5.57140 5.67106 5.75453 6.16277 6.17570 6.20209 6.27338 6.30117 6.35136 6.40912 6.49214 6.51976 14.40235 49.67751 49.71739 49.72345 49.73918 49.75042 49.78037 66.68672 66.69393 66.70616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955195 -0.343678 -0.445755 -0.369033 -0.771528 0.598799 0.364833 0.325286 0.326301 0.317246 -0.592577 0.488068 -0.656735 0.447166 0.558987 0.317367 -0.605413 0.346359 -0.635333 0.329230 -0.610594 0.319623 0.336186 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.955195 -0.343678 -0.445755 -0.369033 0.163457 0.819312 0.107797 0.067247 0.019184 0.026275 1.00000 -1.68269231e+00 -8.90308486e-02 -2.05755523e-01 7.37062211e+01 3.16156518e+00 6.02997706e+01 -1.05983425e+00 2.14159366e-01 5.59510616e+01 -0.0013 -0.0010 0.0003 1.4737 1.6375 3.0680 14.0067 18.8586 22.2164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 655.6834939617 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0195900279 0.000000 1.385682 0.000000 1.420586 2.308075 0.000000 1.394634 2.293538 2.316512 0.000000 1.510340 2.378631 2.344112 2.344813 0.000000 2.249501 2.659277 3.361136 2.847330 1.118912 0.000000 2.743137 3.390040 1.656370 3.016391 3.917497 4.904321 0.000000 6.039763 6.999362 4.912622 5.905065 6.792192 7.862585 3.695689 0.000000 4.376757 4.747690 4.478286 3.387329 5.665207 6.214082 3.646268 5.317050 0.000000 3.167877 2.036747 4.315834 3.676211 3.551453 3.117414 5.388830 8.993060 5.973341 0.000000 3.547825 4.118002 2.617444 3.526357 4.794809 5.746089 0.988568 3.252399 3.163016 6.033088 0.000000 3.482543 4.076347 2.933039 3.065584 4.787428 5.636311 1.641320 3.672514 2.144617 5.847430 1.044007 0.000000 3.353470 3.383755 4.578382 3.769449 2.415653 1.298232 6.083714 9.121862 7.007067 2.998566 6.890963 6.702958 0.000000 3.437317 3.075927 4.734844 3.858818 2.892214 1.892420 6.152187 9.423547 6.876677 2.158026 6.918532 6.703972 1.000485 0.000000 4.303904 5.014062 3.221459 4.270696 5.390835 6.409649 1.660429 2.268937 3.755238 6.975026 1.012319 1.721621 7.612183 7.729272 0.000000 3.941144 4.107276 5.206867 4.058657 3.005065 1.941795 6.642145 9.500721 7.196948 3.645307 7.393516 7.099933 0.964082 1.603907 8.090695 0.000000 3.678777 4.264442 3.662102 2.734389 4.919071 5.571470 2.868199 4.643012 0.963743 5.717152 2.490105 1.454149 6.479043 6.452905 3.072049 6.704785 0.000000 2.988538 3.614854 3.294670 1.862649 4.152983 4.707177 2.970713 5.210853 1.573950 4.962773 2.913354 2.005702 5.558287 5.543850 3.601971 5.749568 0.972986 0.000000 5.649114 6.466545 4.468033 5.614053 6.546627 7.616968 3.083358 0.963662 4.948772 8.461429 2.559374 3.142031 8.867150 9.081157 1.548038 9.316592 4.309630 4.911572 0.000000 6.416678 7.128498 5.180297 6.460844 7.346989 8.423980 3.750634 1.557870 5.616664 9.116171 3.188202 3.848829 9.674275 9.852093 2.237238 10.166706 5.067356 5.725701 0.964031 0.000000 3.760419 2.835419 5.012853 4.163707 3.825477 3.120634 6.191409 9.722435 6.619627 0.967467 6.856319 6.620465 2.599854 1.619864 7.778394 3.126153 6.371012 5.545236 9.245094 9.938578 0.000000 4.615553 3.559831 5.789241 5.085807 4.678994 3.961556 6.937661 10.535374 7.379363 1.561831 7.594028 7.396989 3.327513 2.339616 8.534035 3.838470 7.186408 6.397925 10.013855 10.665309 0.962762 0.000000 2.097711 2.850430 2.420108 3.156889 0.965560 1.732547 4.055491 6.788537 6.339250 4.084246 5.004608 5.186392 2.919181 3.439864 5.504316 3.594938 5.541373 4.868896 6.543088 7.288968 4.380531 5.138433 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5591,-.3479,.0453;1.2229,.2455,1.107;-.6128,-1.0128,.4954;.248,.5883,-.9405;1.4266,-1.4083,-.5904;2.5,-1.1453,-.7656;-2.0982,-.317,.7252;-5.3619,-1.2444,-.7399;-2.1418,2.9859,-.8191;3.073,1.0575,1.3647;-2.8722,.2961,.6765;-2.6196,1.0745,.0281;3.7484,-.809,-.8829;3.9768,-.0952,-.2201;-3.7253,-.1853,.4211;4.0583,-.5461,-1.7572;-2.0753,2.0301,-.9233;-1.1523,1.8019,-1.1297;-5.0626,-.8997,.1088;-5.7874,-.9932,.7376;3.9386,1.0419,.9329;4.607,1.235,1.5985;1.3246,-2.2855,-.2001; 1.6629819 0.3530093 0.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901970825271 -783.901970825 1 7.815385360642e+02 -3.158208837465e+03 9.371044266421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT38.900S Wed Jun 28 11:28:04 2023 -24.79867 -24.78621 -24.77892 -19.34273 -19.31305 -19.30578 -19.29813 -19.29001 -19.26653 -7.01082 -1.34846 -1.30790 -1.29823 -1.24690 -1.21210 -1.19359 -1.18533 -1.17741 -1.15258 -0.76188 -0.75028 -0.74001 -0.73047 -0.71602 -0.70834 -0.70585 -0.68540 -0.66873 -0.64834 -0.64450 -0.59997 -0.58865 -0.56870 -0.56506 -0.55556 -0.54955 -0.54180 -0.53938 -0.53388 -0.52097 -0.51137 -0.49970 -0.49791 -0.49362 -0.48756 -0.46079 -0.13536 -0.12270 -0.10566 -0.09318 -0.07868 -0.05644 -0.04870 -0.04032 -0.03306 -0.01960 -0.00482 0.00357 0.00515 0.01308 0.01836 0.02459 0.02892 0.03294 0.04052 0.04231 0.05221 0.06285 0.06422 0.07185 0.07678 0.08392 0.08650 0.09002 0.09512 0.10199 0.10733 0.12405 0.12587 0.13831 0.14211 0.14483 0.14612 0.15415 0.17213 0.17347 0.17656 0.18658 0.19530 0.19925 0.20281 0.21445 0.23023 0.23443 0.24476 0.26436 0.27795 0.31351 0.32345 0.34007 0.34805 0.35403 0.36327 0.36785 0.37166 0.37722 0.38711 0.39149 0.39831 0.40311 0.41157 0.42704 0.45015 0.46770 0.47863 0.49133 0.51233 0.51655 0.52880 0.63757 0.73895 0.75504 0.77464 0.79173 0.79881 0.81514 0.82474 0.83591 0.84638 0.85856 0.87207 0.87587 0.88040 0.88973 0.91483 0.91931 0.92196 0.94956 0.96237 1.02370 1.05883 1.07293 1.09131 1.10188 1.12707 1.13407 1.15365 1.16076 1.18112 1.19864 1.20877 1.22660 1.23286 1.24381 1.24787 1.25940 1.26131 1.27222 1.28637 1.29285 1.30585 1.31185 1.31942 1.32763 1.33545 1.35087 1.35995 1.37619 1.39220 1.43941 1.44236 1.46059 1.49479 1.51110 1.52225 1.59298 1.61207 1.62638 1.67241 1.71784 1.74534 1.75043 1.79346 1.81568 1.85284 1.86738 1.87310 1.87800 1.88540 1.90024 1.90809 1.93988 1.96258 2.04685 2.07237 2.07943 2.09343 2.11722 2.15004 2.17538 2.18427 2.20851 2.24948 2.29385 2.33066 2.36340 2.39171 2.42710 2.47575 2.51279 2.52166 2.53211 2.58886 2.59525 2.62103 2.69148 2.89271 2.95653 2.96896 2.98450 2.99914 3.01859 3.03940 3.04049 3.07875 3.10893 3.12955 3.14359 3.15489 3.17015 3.18728 3.20076 3.31111 3.48242 3.50603 3.52466 3.55616 3.57591 3.63121 3.63728 3.65124 3.65816 3.67203 3.67736 3.69074 3.69652 3.70431 3.71159 3.71785 3.73705 3.74451 3.76512 3.78441 3.83412 3.85757 3.94566 4.10175 4.12328 4.23511 4.51732 4.53098 4.76585 4.79724 4.81901 4.84083 4.87431 4.90744 5.12075 5.13228 5.20189 5.22155 5.34304 5.45925 5.47779 5.50379 5.53693 5.57140 5.67106 5.75453 6.16277 6.17570 6.20209 6.27338 6.30117 6.35136 6.40912 6.49214 6.51976 14.40235 49.67751 49.71739 49.72345 49.73918 49.75042 49.78037 66.68672 66.69393 66.70616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955195 -0.343678 -0.445755 -0.369033 -0.771528 0.598799 0.364833 0.325286 0.326301 0.317246 -0.592577 0.488068 -0.656735 0.447166 0.558987 0.317367 -0.605413 0.346359 -0.635333 0.329230 -0.610594 0.319623 0.336186 1.00000 -4.2770 -0.2263 -0.5230 4.3148 31.3022 -40.6425 -52.0057 5.3647 0.4829 1.7542 51.7508 -20.1938 -31.5570 5.3647 0.4829 1.7542 -194.7160 21.6924 0.3796 -26.4258 -38.5996 13.1923 25.4432 2.6482 -5.9888 15.7843 -345.3220 -280.9688 -235.7164 504.6225 3.4443 -87.0333 -25.7392 -4.5256 15.1121 -435.8496 -302.1790 -105.7877 75.2306 39.7780 41.7869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF31 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019708 RMSD=2.296e-09 Dipole=1.6335948,0.3578451,0.2916011 Quadrupole=36.6389237,-13.5748375,-23.0640862,9.9868377,3.9690768,-1.0213259 PG=C01 [X(B1F3H13O6)] 0 -0.4158240605 -0.4594165625 -0.0068296497 0 -1.1411323337 -0.1091244263 -1.13436619 0 0.9125583607 -0.8205799217 -0.3575802798 0 -0.4156817899 0.5717744104 0.9321316409 0 -1.0226867054 -1.675671586 0.6516304586 0 -2.1364223657 -1.6901002032 0.7581630523 0 2.1831585846 0.2228042509 -0.5587957763 0 5.4771615398 0.2399295266 1.1167247541 0 1.287324493 3.4956941378 0.7757231661 0 -3.1171040799 0.1850116876 -1.5310490033 0 2.7708008324 1.016340588 -0.5114335074 0 2.2882905285 1.7336059555 0.0739429505 0 -3.434132672 -1.6818047254 0.7940075256 0 -3.7948908119 -1.0838634661 0.0775644786 0 3.7006739911 0.7839912184 -0.1856439885 0 -3.8548329546 -1.4658957558 1.6341559604 0 1.4601519453 2.5612751649 0.9363232619 0 0.6146177038 2.1130636903 1.1120519822 0 5.1536467897 0.4544458534 0.2347012656 0 5.9161810383 0.5207609657 -0.3513873306 0 -3.9755036692 -0.032348029 -1.1413098218 0 -4.6279985889 -0.0503940808 -1.8490067598 0 -0.6763236654 -2.5146870401 0.3224024639 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4158,-.4594,-.0068;-1.1411,-.1091,-1.1344;.9126,-.8206,-.3576;-.4157,.5718,.9321;-1.0227,-1.6757,.6516;-2.1364,-1.6901,.7582;2.1832,.2228,-.5588;5.4772,.2399,1.1167;1.2873,3.4957,.7757;-3.1171,.185,-1.531;2.7708,1.0163,-.5114;2.2883,1.7336,.0739;-3.4341,-1.6818,.794;-3.7949,-1.0839,.0776;3.7007,.784,-.1856;-3.8548,-1.4659,1.6342;1.4602,2.5613,.9363;.6146,2.1131,1.1121;5.1536,.4544,.2347;5.9162,.5208,-.3514;-3.9755,-.0323,-1.1413;-4.628,-.0504,-1.849;-.6763,-2.5147,.3224; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF31 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 655.6834939617 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0195900279 0.000000 1.385682 0.000000 1.420586 2.308075 0.000000 1.394634 2.293538 2.316512 0.000000 1.510340 2.378631 2.344112 2.344813 0.000000 2.249501 2.659277 3.361136 2.847330 1.118912 0.000000 2.743137 3.390040 1.656370 3.016391 3.917497 4.904321 0.000000 6.039763 6.999362 4.912622 5.905065 6.792192 7.862585 3.695689 0.000000 4.376757 4.747690 4.478286 3.387329 5.665207 6.214082 3.646268 5.317050 0.000000 3.167877 2.036747 4.315834 3.676211 3.551453 3.117414 5.388830 8.993060 5.973341 0.000000 3.547825 4.118002 2.617444 3.526357 4.794809 5.746089 0.988568 3.252399 3.163016 6.033088 0.000000 3.482543 4.076347 2.933039 3.065584 4.787428 5.636311 1.641320 3.672514 2.144617 5.847430 1.044007 0.000000 3.353470 3.383755 4.578382 3.769449 2.415653 1.298232 6.083714 9.121862 7.007067 2.998566 6.890963 6.702958 0.000000 3.437317 3.075927 4.734844 3.858818 2.892214 1.892420 6.152187 9.423547 6.876677 2.158026 6.918532 6.703972 1.000485 0.000000 4.303904 5.014062 3.221459 4.270696 5.390835 6.409649 1.660429 2.268937 3.755238 6.975026 1.012319 1.721621 7.612183 7.729272 0.000000 3.941144 4.107276 5.206867 4.058657 3.005065 1.941795 6.642145 9.500721 7.196948 3.645307 7.393516 7.099933 0.964082 1.603907 8.090695 0.000000 3.678777 4.264442 3.662102 2.734389 4.919071 5.571470 2.868199 4.643012 0.963743 5.717152 2.490105 1.454149 6.479043 6.452905 3.072049 6.704785 0.000000 2.988538 3.614854 3.294670 1.862649 4.152983 4.707177 2.970713 5.210853 1.573950 4.962773 2.913354 2.005702 5.558287 5.543850 3.601971 5.749568 0.972986 0.000000 5.649114 6.466545 4.468033 5.614053 6.546627 7.616968 3.083358 0.963662 4.948772 8.461429 2.559374 3.142031 8.867150 9.081157 1.548038 9.316592 4.309630 4.911572 0.000000 6.416678 7.128498 5.180297 6.460844 7.346989 8.423980 3.750634 1.557870 5.616664 9.116171 3.188202 3.848829 9.674275 9.852093 2.237238 10.166706 5.067356 5.725701 0.964031 0.000000 3.760419 2.835419 5.012853 4.163707 3.825477 3.120634 6.191409 9.722435 6.619627 0.967467 6.856319 6.620465 2.599854 1.619864 7.778394 3.126153 6.371012 5.545236 9.245094 9.938578 0.000000 4.615553 3.559831 5.789241 5.085807 4.678994 3.961556 6.937661 10.535374 7.379363 1.561831 7.594028 7.396989 3.327513 2.339616 8.534035 3.838470 7.186408 6.397925 10.013855 10.665309 0.962762 0.000000 2.097711 2.850430 2.420108 3.156889 0.965560 1.732547 4.055491 6.788537 6.339250 4.084246 5.004608 5.186392 2.919181 3.439864 5.504316 3.594938 5.541373 4.868896 6.543088 7.288968 4.380531 5.138433 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5591,-.3479,.0453;1.2229,.2455,1.107;-.6128,-1.0128,.4954;.248,.5883,-.9405;1.4266,-1.4083,-.5904;2.5,-1.1453,-.7656;-2.0982,-.317,.7252;-5.3619,-1.2444,-.7399;-2.1418,2.9859,-.8191;3.073,1.0575,1.3647;-2.8722,.2961,.6765;-2.6196,1.0745,.0281;3.7484,-.809,-.8829;3.9768,-.0952,-.2201;-3.7253,-.1853,.4211;4.0583,-.5461,-1.7572;-2.0753,2.0301,-.9233;-1.1523,1.8019,-1.1297;-5.0626,-.8997,.1088;-5.7874,-.9932,.7376;3.9386,1.0419,.9329;4.607,1.235,1.5985;1.3246,-2.2855,-.2001; 1.6629819 0.3530093 0.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901970825271 -783.901970825 1 7.815385360642e+02 -3.158208837465e+03 9.371044266421e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT852.600S Wed Jun 28 11:30:05 2023 -24.79867 -24.78621 -24.77892 -19.34273 -19.31305 -19.30578 -19.29813 -19.29001 -19.26653 -7.01082 -1.34846 -1.30790 -1.29823 -1.24690 -1.21210 -1.19359 -1.18533 -1.17741 -1.15258 -0.76188 -0.75028 -0.74001 -0.73047 -0.71602 -0.70834 -0.70585 -0.68540 -0.66873 -0.64834 -0.64450 -0.59997 -0.58865 -0.56870 -0.56506 -0.55556 -0.54955 -0.54180 -0.53938 -0.53388 -0.52097 -0.51137 -0.49970 -0.49791 -0.49362 -0.48756 -0.46079 -0.13536 -0.12270 -0.10566 -0.09318 -0.07868 -0.05644 -0.04870 -0.04032 -0.03306 -0.01960 -0.00482 0.00357 0.00515 0.01308 0.01836 0.02459 0.02892 0.03294 0.04052 0.04231 0.05221 0.06285 0.06422 0.07185 0.07678 0.08392 0.08650 0.09002 0.09512 0.10199 0.10733 0.12405 0.12587 0.13831 0.14211 0.14483 0.14612 0.15415 0.17213 0.17347 0.17656 0.18658 0.19530 0.19925 0.20281 0.21445 0.23023 0.23443 0.24476 0.26436 0.27795 0.31351 0.32345 0.34007 0.34805 0.35403 0.36327 0.36785 0.37166 0.37722 0.38711 0.39149 0.39831 0.40311 0.41157 0.42704 0.45015 0.46770 0.47863 0.49133 0.51233 0.51655 0.52880 0.63757 0.73895 0.75504 0.77464 0.79173 0.79881 0.81514 0.82474 0.83591 0.84638 0.85856 0.87207 0.87587 0.88040 0.88973 0.91483 0.91931 0.92196 0.94956 0.96237 1.02370 1.05883 1.07293 1.09131 1.10188 1.12707 1.13407 1.15365 1.16076 1.18112 1.19864 1.20877 1.22660 1.23286 1.24381 1.24787 1.25940 1.26131 1.27222 1.28637 1.29285 1.30585 1.31185 1.31942 1.32763 1.33545 1.35087 1.35995 1.37619 1.39220 1.43941 1.44236 1.46059 1.49479 1.51110 1.52225 1.59298 1.61207 1.62638 1.67241 1.71784 1.74534 1.75043 1.79346 1.81568 1.85284 1.86738 1.87310 1.87800 1.88540 1.90024 1.90809 1.93988 1.96258 2.04685 2.07237 2.07943 2.09343 2.11722 2.15004 2.17538 2.18427 2.20851 2.24948 2.29385 2.33066 2.36340 2.39171 2.42710 2.47575 2.51279 2.52166 2.53211 2.58886 2.59525 2.62103 2.69148 2.89271 2.95653 2.96896 2.98450 2.99914 3.01859 3.03940 3.04049 3.07875 3.10893 3.12955 3.14359 3.15489 3.17015 3.18728 3.20076 3.31111 3.48242 3.50603 3.52466 3.55616 3.57591 3.63121 3.63728 3.65124 3.65816 3.67203 3.67736 3.69074 3.69652 3.70431 3.71159 3.71785 3.73705 3.74451 3.76512 3.78441 3.83412 3.85757 3.94566 4.10175 4.12328 4.23511 4.51732 4.53098 4.76585 4.79724 4.81901 4.84083 4.87431 4.90744 5.12075 5.13228 5.20189 5.22155 5.34304 5.45925 5.47779 5.50379 5.53693 5.57140 5.67106 5.75453 6.16277 6.17570 6.20209 6.27338 6.30117 6.35136 6.40912 6.49214 6.51976 14.40235 49.67751 49.71739 49.72345 49.73918 49.75042 49.78037 66.68672 66.69393 66.70616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955195 -0.343678 -0.445755 -0.369033 -0.771528 0.598799 0.364833 0.325286 0.326301 0.317246 -0.592577 0.488068 -0.656735 0.447166 0.558987 0.317367 -0.605413 0.346359 -0.635333 0.329230 -0.610594 0.319623 0.336186 1.00000 -4.2770 -0.2263 -0.5230 4.3148 31.3022 -40.6425 -52.0057 5.3647 0.4829 1.7542 51.7508 -20.1938 -31.5570 5.3647 0.4829 1.7542 -194.7160 21.6924 0.3796 -26.4258 -38.5996 13.1923 25.4432 2.6482 -5.9888 15.7843 -345.3220 -280.9688 -235.7164 504.6225 3.4443 -87.0333 -25.7392 -4.5256 15.1121 -435.8496 -302.1790 -105.7877 75.2306 39.7780 41.7869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF31 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019708 RMSD=2.296e-09 Dipole=1.6335948,0.3578451,0.2916011 Quadrupole=36.6389237,-13.5748375,-23.0640862,9.9868377,3.9690768,-1.0213259 PG=C01 [X(B1F3H13O6)] 0 -0.4158240605 -0.4594165625 -0.0068296497 0 -1.1411323337 -0.1091244263 -1.13436619 0 0.9125583607 -0.8205799217 -0.3575802798 0 -0.4156817899 0.5717744104 0.9321316409 0 -1.0226867054 -1.675671586 0.6516304586 0 -2.1364223657 -1.6901002032 0.7581630523 0 2.1831585846 0.2228042509 -0.5587957763 0 5.4771615398 0.2399295266 1.1167247541 0 1.287324493 3.4956941378 0.7757231661 0 -3.1171040799 0.1850116876 -1.5310490033 0 2.7708008324 1.016340588 -0.5114335074 0 2.2882905285 1.7336059555 0.0739429505 0 -3.434132672 -1.6818047254 0.7940075256 0 -3.7948908119 -1.0838634661 0.0775644786 0 3.7006739911 0.7839912184 -0.1856439885 0 -3.8548329546 -1.4658957558 1.6341559604 0 1.4601519453 2.5612751649 0.9363232619 0 0.6146177038 2.1130636903 1.1120519822 0 5.1536467897 0.4544458534 0.2347012656 0 5.9161810383 0.5207609657 -0.3513873306 0 -3.9755036692 -0.032348029 -1.1413098218 0 -4.6279985889 -0.0503940808 -1.8490067598 0 -0.6763236654 -2.5146870401 0.3224024639 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4158,-.4594,-.0068;-1.1411,-.1091,-1.1344;.9126,-.8206,-.3576;-.4157,.5718,.9321;-1.0227,-1.6757,.6516;-2.1364,-1.6901,.7582;2.1832,.2228,-.5588;5.4772,.2399,1.1167;1.2873,3.4957,.7757;-3.1171,.185,-1.531;2.7708,1.0163,-.5114;2.2883,1.7336,.0739;-3.4341,-1.6818,.794;-3.7949,-1.0839,.0776;3.7007,.784,-.1856;-3.8548,-1.4659,1.6342;1.4602,2.5613,.9363;.6146,2.1131,1.1121;5.1536,.4544,.2347;5.9162,.5208,-.3514;-3.9755,-.0323,-1.1413;-4.628,-.0504,-1.849;-.6763,-2.5147,.3224; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF31 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 655.6834939617 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0195900279 0.000000 1.385682 0.000000 1.420586 2.308075 0.000000 1.394634 2.293538 2.316512 0.000000 1.510340 2.378631 2.344112 2.344813 0.000000 2.249501 2.659277 3.361136 2.847330 1.118912 0.000000 2.743137 3.390040 1.656370 3.016391 3.917497 4.904321 0.000000 6.039763 6.999362 4.912622 5.905065 6.792192 7.862585 3.695689 0.000000 4.376757 4.747690 4.478286 3.387329 5.665207 6.214082 3.646268 5.317050 0.000000 3.167877 2.036747 4.315834 3.676211 3.551453 3.117414 5.388830 8.993060 5.973341 0.000000 3.547825 4.118002 2.617444 3.526357 4.794809 5.746089 0.988568 3.252399 3.163016 6.033088 0.000000 3.482543 4.076347 2.933039 3.065584 4.787428 5.636311 1.641320 3.672514 2.144617 5.847430 1.044007 0.000000 3.353470 3.383755 4.578382 3.769449 2.415653 1.298232 6.083714 9.121862 7.007067 2.998566 6.890963 6.702958 0.000000 3.437317 3.075927 4.734844 3.858818 2.892214 1.892420 6.152187 9.423547 6.876677 2.158026 6.918532 6.703972 1.000485 0.000000 4.303904 5.014062 3.221459 4.270696 5.390835 6.409649 1.660429 2.268937 3.755238 6.975026 1.012319 1.721621 7.612183 7.729272 0.000000 3.941144 4.107276 5.206867 4.058657 3.005065 1.941795 6.642145 9.500721 7.196948 3.645307 7.393516 7.099933 0.964082 1.603907 8.090695 0.000000 3.678777 4.264442 3.662102 2.734389 4.919071 5.571470 2.868199 4.643012 0.963743 5.717152 2.490105 1.454149 6.479043 6.452905 3.072049 6.704785 0.000000 2.988538 3.614854 3.294670 1.862649 4.152983 4.707177 2.970713 5.210853 1.573950 4.962773 2.913354 2.005702 5.558287 5.543850 3.601971 5.749568 0.972986 0.000000 5.649114 6.466545 4.468033 5.614053 6.546627 7.616968 3.083358 0.963662 4.948772 8.461429 2.559374 3.142031 8.867150 9.081157 1.548038 9.316592 4.309630 4.911572 0.000000 6.416678 7.128498 5.180297 6.460844 7.346989 8.423980 3.750634 1.557870 5.616664 9.116171 3.188202 3.848829 9.674275 9.852093 2.237238 10.166706 5.067356 5.725701 0.964031 0.000000 3.760419 2.835419 5.012853 4.163707 3.825477 3.120634 6.191409 9.722435 6.619627 0.967467 6.856319 6.620465 2.599854 1.619864 7.778394 3.126153 6.371012 5.545236 9.245094 9.938578 0.000000 4.615553 3.559831 5.789241 5.085807 4.678994 3.961556 6.937661 10.535374 7.379363 1.561831 7.594028 7.396989 3.327513 2.339616 8.534035 3.838470 7.186408 6.397925 10.013855 10.665309 0.962762 0.000000 2.097711 2.850430 2.420108 3.156889 0.965560 1.732547 4.055491 6.788537 6.339250 4.084246 5.004608 5.186392 2.919181 3.439864 5.504316 3.594938 5.541373 4.868896 6.543088 7.288968 4.380531 5.138433 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5591,-.3479,.0453;1.2229,.2455,1.107;-.6128,-1.0128,.4954;.248,.5883,-.9405;1.4266,-1.4083,-.5904;2.5,-1.1453,-.7656;-2.0982,-.317,.7252;-5.3619,-1.2444,-.7399;-2.1418,2.9859,-.8191;3.073,1.0575,1.3647;-2.8722,.2961,.6765;-2.6196,1.0745,.0281;3.7484,-.809,-.8829;3.9768,-.0952,-.2201;-3.7253,-.1853,.4211;4.0583,-.5461,-1.7572;-2.0753,2.0301,-.9233;-1.1523,1.8019,-1.1297;-5.0626,-.8997,.1088;-5.7874,-.9932,.7376;3.9386,1.0419,.9329;4.607,1.235,1.5985;1.3246,-2.2855,-.2001; 1.6629819 0.3530093 0.3333968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.47D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907325870180 -783.944131710254 -0.036805840075 -783.944299725380 -0.000168015125 -783.944513409768 -0.000213684388 -783.944524931462 -0.000011521694 -783.944525916202 -0.000000984740 -783.944525965204 -0.000000049003 -783.944525974824 -0.000000009620 -783.944525974865 -0.000000000041 -783.944525975 9 7.814139529791e+02 -3.158345016746e+03 9.373226338578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT927S Wed Jun 28 11:32:02 2023 -24.79650 -24.78378 -24.77623 -19.34179 -19.31097 -19.30517 -19.29721 -19.28945 -19.26564 -6.99963 -1.34404 -1.30428 -1.29423 -1.24513 -1.20956 -1.19215 -1.18333 -1.17553 -1.15062 -0.75969 -0.74796 -0.73685 -0.72775 -0.71445 -0.70596 -0.70407 -0.68265 -0.66569 -0.64487 -0.64105 -0.59901 -0.58737 -0.56761 -0.56349 -0.55385 -0.54857 -0.54116 -0.53850 -0.53257 -0.52012 -0.51024 -0.49932 -0.49838 -0.49363 -0.48756 -0.46083 -0.13551 -0.12263 -0.10569 -0.09353 -0.07911 -0.05763 -0.05008 -0.04123 -0.03389 -0.02051 -0.00688 0.00136 0.00356 0.01195 0.01547 0.02368 0.02716 0.03109 0.03850 0.03980 0.04833 0.05894 0.06103 0.06918 0.07331 0.07554 0.08249 0.08610 0.09217 0.09915 0.10087 0.11714 0.11996 0.13176 0.13917 0.14133 0.14314 0.15119 0.15781 0.16684 0.17182 0.18082 0.18418 0.19340 0.19527 0.20693 0.21369 0.22579 0.23404 0.25051 0.26428 0.26963 0.28323 0.30041 0.30793 0.31736 0.33022 0.34158 0.34290 0.35089 0.35545 0.35674 0.36746 0.37134 0.37926 0.38557 0.39851 0.40620 0.41419 0.42723 0.44563 0.45220 0.46419 0.47137 0.47558 0.48499 0.50424 0.51428 0.53057 0.53774 0.54541 0.56297 0.57366 0.58763 0.59239 0.59499 0.60888 0.62175 0.62517 0.65430 0.66014 0.66811 0.67700 0.69421 0.70378 0.72778 0.73479 0.74068 0.74930 0.75796 0.76073 0.78113 0.79000 0.82329 0.82979 0.83536 0.83736 0.84277 0.85876 0.86823 0.87214 0.87834 0.89513 0.89807 0.90870 0.92653 0.93286 0.93989 0.94857 0.95778 0.97015 0.98204 0.98567 0.99008 1.00536 1.01324 1.01387 1.02850 1.04282 1.04667 1.05194 1.06685 1.06939 1.08138 1.08993 1.10099 1.11003 1.11693 1.11934 1.14031 1.14876 1.16039 1.17608 1.17818 1.18938 1.20120 1.20734 1.22885 1.24581 1.25441 1.25706 1.25774 1.26203 1.27536 1.30014 1.31281 1.31905 1.32738 1.33674 1.34835 1.36401 1.36822 1.37241 1.37927 1.38968 1.41212 1.41877 1.42990 1.43843 1.47052 1.48344 1.48859 1.50111 1.51217 1.53216 1.54993 1.55664 1.56044 1.56579 1.58703 1.62139 1.62534 1.64525 1.65562 1.67978 1.71364 1.71795 1.76352 1.79316 1.80357 1.83566 1.87375 1.91647 1.95737 1.97460 2.02052 2.06336 2.09539 2.11513 2.11849 2.14491 2.18433 2.19900 2.32549 2.36599 2.44512 2.49442 2.52509 2.54708 2.56313 2.58460 2.58648 2.59730 2.62012 2.63606 2.65148 2.65898 2.70304 2.73391 2.75288 2.76883 2.80486 2.81773 2.86588 2.89140 2.96015 2.98371 3.01547 3.02009 3.05514 3.07591 3.09634 3.10680 3.11933 3.12561 3.13517 3.16147 3.16297 3.17503 3.19560 3.21204 3.23311 3.24386 3.26483 3.27174 3.27661 3.28210 3.29324 3.32327 3.32868 3.34955 3.36959 3.37250 3.38577 3.44661 3.45804 3.53864 3.59776 3.62393 3.66085 3.66474 3.67450 3.77400 3.81842 3.82516 3.82818 3.84679 3.84916 3.85243 3.91035 3.93507 3.95206 3.95417 3.96808 4.01248 4.07858 4.10265 4.10892 4.17948 4.18649 4.19674 4.20710 4.22986 4.34355 4.41029 4.44792 4.47238 4.48974 4.50108 4.52251 4.53769 4.54282 4.56860 4.58267 4.59501 4.59902 4.61414 4.62180 4.64080 4.66164 4.68201 4.69274 4.72298 4.73498 4.78456 4.80364 4.81261 4.82573 4.85040 4.86763 4.88528 4.88797 4.90383 4.93632 4.94092 4.97223 4.97671 4.98675 4.99341 5.03317 5.05342 5.06447 5.06994 5.07140 5.07817 5.09202 5.09568 5.11043 5.13325 5.13975 5.15383 5.18078 5.19534 5.22372 5.25235 5.25866 5.28154 5.29493 5.30149 5.30644 5.31525 5.32983 5.37289 5.38797 5.39200 5.40612 5.42307 5.45512 5.46805 5.47137 5.53435 5.56170 5.58116 5.59671 5.61475 5.62663 5.64043 5.64794 5.65245 5.69038 5.69838 5.78970 6.00321 6.27472 6.30771 6.35598 6.37247 6.42000 6.45203 6.50742 6.51554 6.51759 6.52081 6.52903 6.54032 6.56076 6.57849 6.59579 6.61872 6.65133 6.69134 6.74574 6.75593 6.76383 6.79597 6.83104 6.84520 6.85353 6.86493 6.87829 6.88973 6.90743 6.91661 6.95817 6.97282 7.02547 7.04683 7.09732 7.21642 7.23052 7.29235 7.32486 7.34544 7.55886 7.89719 7.91175 14.16058 14.17314 14.20198 14.22144 14.23149 14.23255 14.24057 14.25135 14.26745 14.27629 14.28145 14.29780 14.29880 14.30465 14.31436 14.34143 14.37421 14.43240 14.51829 14.52541 14.53571 14.54928 14.62029 14.66276 14.76029 14.80909 14.85070 14.89263 14.92074 14.94307 15.86569 19.20589 19.21099 19.21737 19.22941 19.24578 19.25799 19.26739 19.28386 19.33712 19.39911 19.41278 19.44353 19.46335 19.49465 19.51854 49.78900 49.84398 49.84680 49.88329 49.89149 49.98050 66.83954 66.92986 66.95802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.196663 -0.420354 -0.437564 -0.414344 -0.889885 0.674660 0.403797 0.253089 0.267750 0.336057 -0.684714 0.585502 -0.668441 0.483714 0.561411 0.256242 -0.602694 0.371533 -0.493829 0.258707 -0.579006 0.265076 0.276629 1.00000 -4.2456 -0.2603 -0.5694 4.2916 31.2365 -40.4363 -51.6458 5.0155 0.1650 1.6767 51.5184 -20.1545 -31.3639 5.0155 0.1650 1.6767 -189.2487 20.9536 0.0932 -25.5332 -37.2752 12.5675 24.0714 2.5904 -6.0531 15.7638 -366.4554 -282.0645 -235.1957 490.9109 -1.1863 -86.8143 -25.5007 -5.5371 14.5488 -432.1414 -302.9008 -105.7042 73.4388 38.9329 40.0192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF31 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.944526 RMSD=8.811e-09 Dipole=1.6239681,0.342627,0.3100569 Quadrupole=36.3832172,-13.4300817,-22.9531355,10.1495573,3.692623,-1.016476 PG=C01 [X(B1F3H13O6)] 0 -0.4158240605 -0.4594165625 -0.0068296497 0 -1.1411323337 -0.1091244263 -1.13436619 0 0.9125583607 -0.8205799217 -0.3575802798 0 -0.4156817899 0.5717744104 0.9321316409 0 -1.0226867054 -1.675671586 0.6516304586 0 -2.1364223657 -1.6901002032 0.7581630523 0 2.1831585846 0.2228042509 -0.5587957763 0 5.4771615398 0.2399295266 1.1167247541 0 1.287324493 3.4956941378 0.7757231661 0 -3.1171040799 0.1850116876 -1.5310490033 0 2.7708008324 1.016340588 -0.5114335074 0 2.2882905285 1.7336059555 0.0739429505 0 -3.434132672 -1.6818047254 0.7940075256 0 -3.7948908119 -1.0838634661 0.0775644786 0 3.7006739911 0.7839912184 -0.1856439885 0 -3.8548329546 -1.4658957558 1.6341559604 0 1.4601519453 2.5612751649 0.9363232619 0 0.6146177038 2.1130636903 1.1120519822 0 5.1536467897 0.4544458534 0.2347012656 0 5.9161810383 0.5207609657 -0.3513873306 0 -3.9755036692 -0.032348029 -1.1413098218 0 -4.6279985889 -0.0503940808 -1.8490067598 0 -0.6763236654 -2.5146870401 0.3224024639