Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF63 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0858,-.5183,-.8174;.8859,-1.5439,-1.309;.1147,-.5973,.6235;.6004,.7234,-1.1871;-1.2754,-.6106,-1.3003;-2.1999,.4451,-.7706;3.6436,-1.503,-.7904;1.5129,-.8343,1.3672;-1.3773,3.6683,-1.3722;-2.1909,.1767,2.3411;4.0129,-.961,-.0798;4.0623,-.0668,-.4453;-2.7666,1.205,-.366;-2.1899,2.0482,-.4222;3.1424,-.9703,.9345;-2.8906,.9768,.6248;-1.2277,3.2417,-.52;-.3631,2.8223,-.6101;2.4176,-.9744,1.757;2.4226,-1.8525,2.1694;-3.0248,.5938,2.0933;-3.6768,-.114,2.158;-1.6654,-1.4796,-1.1518; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141940/Gau-13161.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141940/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF63 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 8 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3905 1.4434 1.3941 1.4473 1.6013 1.4999 0.964 1.0307 0.9671 0.995 0.9647 0.9648 0.9672 1.3366 1.0231 1.0243 1.5361 1.0963 1.5235 0.9652 0.9701 0.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 15 10 10 16 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 8 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.5193 110.5367 112.096 107.8242 110.3957 108.3889 119.2919 114.6441 112.735 109.3158 105.071 107.7592 109.0564 106.0336 106.3862 107.7606 107.6203 104.3871 103.2656 107.8598 107.3764 108.5914 106.2688 104.4616 107.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 13 5 3 13 11 13 6 8 14 15 16 6 8 14 15 16 13 19 17 19 21 13 19 17 19 21 10 7 1 1 2 10 7 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4985 175.4729 179.2311 177.4907 175.4812 178.6795 180.0894 180.0925 180.093 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 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 19 19 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 8 8 8 6 23 6 23 6 23 15 20 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 44.3608 -74.8428 166.9226 178.1921 52.2607 58.3531 -67.5784 -59.5352 174.5334 3.2845 -112.7916 42.8793 -70.3821 170.0762 56.8148 -44.7156 71.2425 68.6383 -175.4036 89.4929 -19.9847 -158.0142 92.5083 35.2291 -75.9582 -77.5316 171.2812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 669.9352736493 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= 2.03D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 62 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00217 0.00322 0.00344 0.00429 0.00622 0.00879 0.01329 0.01791 0.02698 0.02787 0.03213 0.03465 0.03802 0.03807 0.04176 0.04793 0.04876 0.05242 0.05660 0.05726 0.06357 0.06719 0.07121 0.07469 0.07653 0.09171 0.09252 0.10057 0.10628 0.10911 0.11925 0.12363 0.12607 0.13368 0.14500 0.15314 0.15945 0.16250 0.17594 0.18877 0.22808 0.25619 0.31605 0.34008 0.36556 0.38647 0.41942 0.44119 0.44553 0.46445 0.47852 0.50361 0.53550 0.53959 0.54266 0.54441 0.54623 0.54915 0.55131 0.58276 0.81106 1.28224 -4.88461152e-06 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 2.68622 2.75349 2.66549 2.71393 3.29413 2.92600 1.82444 1.93512 1.84774 1.86115 1.82644 1.83670 1.83050 2.44176 1.92620 1.92465 2.97474 2.14023 2.98060 1.83691 1.83476 1.82657 1.86384 1.90861 1.95889 1.87104 1.94680 1.91198 2.05157 1.97154 1.96731 1.93498 1.85851 1.81785 1.94024 1.81419 1.81144 1.86440 1.95485 1.84207 1.73582 1.84523 1.87905 1.92043 1.73329 1.84084 1.95377 3.02388 2.83348 2.93380 3.04226 2.92282 3.00401 3.07750 3.16045 3.11808 3.12421 1.03289 -1.01119 -3.10421 3.09610 0.88584 1.00526 -1.20499 -1.06345 3.00949 -0.44412 -2.44223 0.94412 -0.96528 -3.13213 1.24166 0.02494 2.03037 2.00315 -2.27460 1.57213 -0.33853 -2.84999 1.52253 0.36939 -1.53394 -1.49227 2.88759 0.00002 0.00007 0.00002 0.00004 0.00001 0.00001 0.00001 0.00003 -0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00019 -0.00000 0.00001 0.00001 -0.00000 0.00004 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00015 0.00002 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00010 -0.00000 -0.00007 0.00002 0.00001 -0.00000 -0.00000 0.00015 0.00003 0.00007 0.00000 0.00008 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00010 -0.00026 0.00006 0.00003 0.00145 -0.00043 0.00001 0.00010 0.00006 -0.00009 -0.00000 0.00000 0.00001 -0.00148 0.00003 -0.00008 -0.00018 0.00107 0.00038 0.00000 -0.00001 -0.00000 0.00000 -0.00006 -0.00009 0.00009 0.00011 -0.00004 0.00022 -0.00003 -0.00002 -0.00032 0.00008 0.00024 -0.00009 -0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00005 -0.00013 0.00003 -0.00013 0.00001 -0.00002 -0.00002 -0.00052 -0.00001 -0.00007 -0.00014 0.00015 -0.00004 -0.00005 -0.00009 0.00000 -0.00031 -0.00028 -0.00035 0.00006 0.00054 0.00004 0.00052 -0.00011 0.00037 0.00022 0.00040 -0.00020 -0.00025 -0.00052 -0.00057 0.00001 -0.00018 0.00018 -0.00001 0.00010 0.00011 0.00009 0.00009 0.00026 0.00034 0.00029 0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00026 0.00006 0.00003 0.00145 -0.00043 0.00001 0.00010 0.00006 -0.00009 -0.00000 0.00000 0.00001 -0.00148 0.00003 -0.00008 -0.00018 0.00107 0.00038 0.00000 -0.00001 -0.00000 0.00000 -0.00006 -0.00009 0.00009 0.00011 -0.00004 0.00022 -0.00003 -0.00002 -0.00032 0.00008 0.00024 -0.00009 -0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00005 -0.00012 0.00003 -0.00013 0.00001 -0.00002 -0.00002 -0.00052 -0.00001 -0.00007 -0.00014 0.00015 -0.00004 -0.00005 -0.00009 0.00000 -0.00031 -0.00028 -0.00035 0.00006 0.00054 0.00004 0.00052 -0.00011 0.00037 0.00022 0.00040 -0.00020 -0.00025 -0.00052 -0.00057 0.00001 -0.00018 0.00018 -0.00001 0.00010 0.00011 0.00009 0.00009 0.00026 0.00034 0.00029 0.00037 2.68632 2.75323 2.66554 2.71396 3.29558 2.92557 1.82444 1.93522 1.84780 1.86105 1.82644 1.83670 1.83051 2.44027 1.92624 1.92457 2.97456 2.14129 2.98098 1.83692 1.83475 1.82656 1.86384 1.90854 1.95880 1.87113 1.94691 1.91194 2.05180 1.97151 1.96729 1.93466 1.85859 1.81809 1.94015 1.81419 1.81142 1.86444 1.95483 1.84206 1.73587 1.84517 1.87892 1.92046 1.73316 1.84085 1.95375 3.02386 2.83296 2.93378 3.04219 2.92268 3.00416 3.07746 3.16040 3.11799 3.12421 1.03259 -1.01146 -3.10455 3.09616 0.88638 1.00531 -1.20447 -1.06356 3.00985 -0.44391 -2.44183 0.94392 -0.96553 -3.13264 1.24109 0.02495 2.03020 2.00333 -2.27461 1.57223 -0.33843 -2.84991 1.52262 0.36964 -1.53360 -1.49198 2.88796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000040 0.001448 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.233733e-07 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 13 13 14 15 16 17 19 21 2 3 4 5 8 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4215 1.4571 1.4105 1.4362 1.7432 1.5484 0.9654 1.024 0.9778 0.9849 0.9665 0.9719 0.9687 1.2921 1.0193 1.0185 1.5742 1.1326 1.5773 0.9721 0.9709 0.9666 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 14 8 8 15 10 10 16 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 8 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.79 109.3552 112.2359 107.2029 111.5434 109.5483 117.5465 112.961 112.7185 110.8661 106.4849 104.1552 111.1674 103.9453 103.7879 106.822 112.0049 105.5429 99.4553 105.7236 107.6614 110.0323 99.3101 105.4724 111.9428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 13 11 13 5 3 13 11 6 8 14 15 16 6 8 14 15 13 19 17 19 21 13 19 17 19 10 7 1 1 2 10 7 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.2554 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.3465 168.0943 174.3087 167.4651 172.1171 176.3278 181.0806 178.6527 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 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 19 19 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 8 8 8 6 23 6 23 6 23 15 20 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 59.1805 -57.9367 -177.8579 177.3932 50.7551 57.5974 -69.0407 -60.931 172.4308 -25.4464 -139.9293 54.094 -55.3067 -179.4576 71.1418 1.4291 116.3318 114.7722 -130.3251 90.0765 -19.3966 -163.2925 87.2344 21.1643 -87.8882 -85.5006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203764379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0858,-.5183,-.8174;.8859,-1.5439,-1.309;.1147,-.5973,.6235;.6004,.7234,-1.1871;-1.2754,-.6106,-1.3003;-2.1999,.4451,-.7706;3.6436,-1.5031,-.7905;1.5129,-.8343,1.3672;-1.3772,3.6683,-1.3722;-2.1909,.1767,2.3411;4.0129,-.961,-.0798;4.0623,-.0668,-.4453;-2.7666,1.205,-.366;-2.1899,2.0482,-.4222;3.1424,-.9703,.9345;-2.8906,.9768,.6248;-1.2277,3.2417,-.52;-.3631,2.8223,-.6101;2.4176,-.9744,1.757;2.4226,-1.8525,2.1694;-3.0248,.5938,2.0933;-3.6768,-.114,2.158;-1.6653,-1.4796,-1.1518; 0.000000 1.390538 0.000000 1.443363 2.285879 0.000000 1.394051 2.288458 2.293139 0.000000 1.447312 2.354226 2.373614 2.304576 0.000000 2.480867 3.710495 2.896180 2.844723 1.499877 0.000000 3.691680 2.806374 3.908014 3.791528 5.025292 6.159724 0.000000 2.628512 2.838819 1.601302 3.127886 3.865354 4.471279 3.105255 0.000000 4.469472 5.682676 4.940085 3.552144 4.280713 3.380507 7.231208 6.010886 0.000000 3.955075 5.074488 2.977470 4.531927 3.836435 3.123327 6.831544 3.960937 5.161547 0.000000 4.020225 3.410155 3.977757 3.963399 5.438669 6.407273 0.967097 2.891327 7.221781 6.755915 0.000000 4.019341 3.607994 4.123965 3.627647 5.433095 6.291527 1.535307 3.220789 6.663285 6.850259 0.967195 0.000000 3.362947 4.667521 3.539681 3.498906 2.528383 1.030677 6.971645 5.047442 3.001753 2.952486 7.122802 6.946751 0.000000 3.452821 4.811429 3.661122 3.182097 2.945585 1.640579 6.839359 5.022139 2.046341 3.337444 6.902690 6.600318 1.023088 0.000000 3.551976 3.233325 3.066399 3.719136 4.964034 5.783726 1.873611 1.691469 6.874976 5.633729 1.336630 1.888447 6.429583 6.275840 0.000000 3.629635 4.935102 3.392643 3.941334 2.972330 1.645315 7.130822 4.818962 3.677263 2.018782 7.204849 7.111780 1.024268 1.653829 6.347042 0.000000 3.993922 5.290707 4.224656 3.182563 3.930808 2.971358 6.805548 5.261762 0.964686 4.302018 6.732019 6.239903 2.557313 1.536142 6.241380 3.034023 0.000000 3.377012 4.594775 3.666616 2.380437 3.618492 3.008460 5.898708 4.560705 1.524773 4.364613 5.808925 5.287581 2.907229 1.992935 5.390612 3.364411 0.965198 0.000000 3.503291 3.474353 2.594281 3.853916 4.808183 5.452112 2.876133 0.995016 6.763686 4.785898 2.432890 2.894597 6.011042 5.925751 1.096315 5.767709 6.020663 5.267884 0.000000 4.020136 3.815213 3.048184 4.606686 5.220820 5.940560 3.220767 1.583574 7.580278 5.043017 2.895237 3.565570 6.534821 6.573221 1.679630 6.214592 6.819678 6.110599 0.970104 0.000000 4.402808 5.607026 3.665505 4.890771 4.003437 2.984049 7.561803 4.812273 4.916921 0.964807 7.527903 7.557008 2.547185 3.023249 6.467198 1.523505 4.131544 4.399929 5.673871 5.972039 0.000000 4.813902 5.906154 4.118745 5.494124 4.239513 3.327312 8.013195 5.298809 5.661835 1.525106 8.053361 8.165372 2.989836 3.680212 6.980849 2.039332 4.942719 5.221643 6.167903 6.342353 0.964525 0.000000 2.025425 2.556853 2.664381 3.160371 0.963977 2.033564 5.321292 4.106506 5.160664 3.901316 5.801787 5.941483 3.006179 3.640435 5.265630 3.269788 4.783425 4.527200 5.038579 5.280236 4.083840 4.106800 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:.3618,-.4288,.8102;1.5281,-.5612,1.5558;.4033,.8613,.1643;.3047,-1.4028,-.1855;-.8249,-.5443,1.6305;-2.117,-.3675,.8896;4.0003,-.665,.2318;1.7601,1.3436,-.5363;-2.7342,-2.4821,-1.6746;-2.0344,2.4724,-.4079;4.0952,-.3554,-.6795;3.7646,-1.0808,-1.2272;-2.9579,-.2391,.3076;-2.7935,-.7745,-.5485;3.2984,.7065,-.8344;-2.9859,.7531,.0551;-2.4285,-1.5767,-1.8067;-1.4665,-1.639,-1.7582;2.6335,1.5697,-.9557;3.0059,2.3184,-.4639;-2.9633,2.2339,-.3025;-3.2535,2.7316,.4711;-.8105,.0468,2.3919; 1.1253082 0.4574895 0.4299102 -24.65611 -24.64434 -24.64304 -19.20219 -19.17499 -19.17314 -19.15516 -19.15326 -19.12768 -6.85511 -1.20743 -1.16390 -1.15921 -1.10433 -1.08157 -1.06155 -1.04502 -1.03865 -1.01390 -0.60427 -0.59523 -0.57791 -0.57615 -0.57190 -0.57115 -0.55504 -0.55370 -0.53477 -0.50971 -0.50233 -0.45711 -0.44850 -0.43507 -0.42664 -0.42203 -0.41901 -0.41589 -0.40794 -0.39450 -0.38956 -0.37496 -0.36926 -0.36517 -0.35316 -0.34642 -0.32977 -0.01207 0.00697 0.01936 0.02421 0.05293 0.07456 0.07681 0.08384 0.10610 0.10940 0.12364 0.12439 0.13677 0.13882 0.14349 0.15124 0.15201 0.15772 0.16240 0.16846 0.17539 0.18309 0.18701 0.18827 0.19832 0.20245 0.21181 0.21861 0.22578 0.22795 0.23622 0.24436 0.24883 0.26391 0.26772 0.27661 0.28286 0.28893 0.29300 0.29761 0.30272 0.30976 0.32212 0.33625 0.34359 0.35153 0.36726 0.38022 0.38743 0.39706 0.40487 0.42081 0.43998 0.45319 0.47413 0.48215 0.48508 0.49504 0.50400 0.50930 0.52034 0.52852 0.54068 0.54816 0.56607 0.57619 0.57887 0.60327 0.61163 0.62450 0.64103 0.64725 0.67544 0.76095 0.86903 0.91097 0.92216 0.93279 0.94582 0.96008 0.96615 0.97178 0.97933 0.99262 1.00277 1.00567 1.01867 1.03126 1.04183 1.06722 1.06938 1.08119 1.12155 1.14654 1.16543 1.17563 1.18536 1.21823 1.24510 1.26598 1.27289 1.29625 1.31327 1.31851 1.34428 1.35110 1.35877 1.37567 1.39525 1.40137 1.40848 1.41936 1.42517 1.44013 1.45863 1.46916 1.48246 1.48357 1.50676 1.53383 1.55860 1.58996 1.59695 1.60271 1.61159 1.65318 1.66712 1.67486 1.68025 1.69434 1.70603 1.74934 1.78702 1.80886 1.83420 1.86432 1.91195 1.94397 1.96272 1.97673 1.97992 1.99106 1.99945 2.03819 2.05077 2.07001 2.10158 2.14689 2.18645 2.24344 2.25338 2.30324 2.32355 2.33499 2.37069 2.41066 2.51964 2.56523 2.57746 2.58741 2.60420 2.61348 2.62878 2.65323 2.67976 2.71755 2.77984 2.80429 2.82774 2.85905 3.11080 3.11657 3.12572 3.13664 3.14051 3.15097 3.19197 3.21044 3.21556 3.24342 3.26264 3.27849 3.28356 3.29221 3.30020 3.30583 3.47142 3.47916 3.50787 3.64716 3.65622 3.68668 3.76360 3.77947 3.78739 3.80016 3.82413 3.83001 3.83640 3.83887 3.85712 3.86614 3.87056 3.88387 3.89878 3.91547 3.91625 3.96693 4.02814 4.09544 4.23699 4.25488 4.37827 4.65196 4.65931 4.93648 4.94501 4.96505 5.03462 5.09846 5.14251 5.27838 5.31717 5.35604 5.39746 5.54163 5.56008 5.58615 5.59176 5.62068 5.74913 5.77143 5.84653 6.30125 6.30745 6.37200 6.40284 6.44978 6.46436 6.55258 6.57984 6.64866 14.57055 49.83207 49.84383 49.86695 49.87362 49.90293 49.95985 66.82879 66.84353 66.85020 1-A. 3.3184 4.8850 -0.9546 5.9822 -17.5338 -32.6079 -57.7370 3.2868 -9.5845 13.4264 18.4258 3.3517 -21.7774 3.2868 -9.5845 13.4264 81.8278 30.7990 13.0132 -9.5190 12.6195 6.8198 2.9945 -1.3395 -11.6311 -20.4532 -1732.0635 -371.1432 -434.4108 0.7969 -36.4716 55.6786 78.2566 -56.3445 35.9826 -179.2377 -413.2073 -156.5336 100.9749 -13.9659 -13.1842 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:.0469,-.4425,-.775;.9607,-1.4028,-1.2882;-.1027,-.7219,.6472;.6091,.846,-.8901;-1.2174,-.4776,-1.4552;-2.2475,.5177,-.8672;2.7092,-1.2735,-.7602;1.3319,-.6626,1.6357;-1.1679,3.7016,-1.3174;-1.6279,-.2184,1.7632;3.451,-1.1772,-.1305;3.9907,-.44,-.4523;-2.7901,1.2288,-.3686;-2.2125,2.0664,-.4301;2.8784,-.8821,.9896;-2.7601,.9208,.6018;-1.0719,3.1465,-.5321;-.316,2.5636,-.7159;2.2756,-.6345,1.9159;2.4035,-1.3218,2.5896;-2.4239,.2842,2.0052;-3.0773,-.378,2.2673;-1.589,-1.3672,-1.5058; 0.000000 1.421488 0.000000 1.457085 2.310917 0.000000 1.410514 2.310672 2.308322 0.000000 1.436151 2.372390 2.392165 2.325444 0.000000 2.488962 3.762764 2.903514 2.875549 1.548373 0.000000 2.788996 1.831042 3.192447 2.986530 4.066319 5.271515 0.000000 2.740633 3.038936 1.743178 3.029507 4.010863 4.524357 2.830301 0.000000 4.352405 5.530520 4.955993 3.390418 4.181752 3.391933 6.331981 5.832335 0.000000 3.049231 4.173155 1.955862 3.630079 3.254810 2.800845 5.127533 2.995690 5.006808 0.000000 3.541586 2.755487 3.666157 3.570206 4.902907 5.990690 0.977784 2.806227 6.822432 5.504630 0.000000 3.956995 3.287374 4.247868 3.644262 5.303998 6.324960 1.559449 3.388014 6.671805 6.043749 0.968657 0.000000 3.317659 4.673266 3.472615 3.460227 2.562361 1.024021 6.054480 4.958323 3.105871 2.826534 6.692997 6.983634 0.000000 3.393894 4.779234 3.658788 3.108485 2.917692 1.609563 5.957103 4.927256 2.133605 3.220668 6.533444 6.690498 1.019302 0.000000 3.365121 3.022736 3.004913 3.415981 4.787084 5.628653 1.800994 1.690334 6.534907 4.620143 1.292123 1.873976 6.199318 6.051963 0.000000 3.410775 4.776572 3.124487 3.685533 2.926835 1.607188 6.048400 4.507837 3.735148 1.982031 6.596627 6.966825 1.018483 1.636203 5.932385 0.000000 3.767153 5.039757 4.158670 2.871624 3.742640 2.899107 5.821063 4.998643 0.966512 4.110947 6.269906 6.204777 2.580016 1.574164 5.843749 3.014889 0.000000 3.028508 4.205942 3.563478 1.958680 3.257008 2.817673 4.886433 4.319054 1.543544 3.950555 5.341030 5.257303 2.832565 1.981318 4.998583 3.226294 0.972051 0.000000 3.499287 3.547674 2.696985 3.583652 4.857018 5.434343 2.785318 0.984876 6.411990 3.928661 2.421538 2.930459 5.861044 5.739501 1.132559 5.431805 5.611932 4.885769 0.000000 4.200857 4.138323 3.227057 4.475197 5.494037 6.079929 3.364040 1.578886 7.297573 4.260676 2.918363 3.542526 6.498447 6.473529 1.725895 5.970262 6.464434 5.780910 0.970915 0.000000 3.789741 5.014766 2.871278 4.230508 3.742983 2.887224 6.035067 3.890836 4.929023 0.971938 6.419553 6.907275 2.580865 3.025132 5.523155 1.577268 4.056831 4.128318 4.789282 5.121016 0.000000 4.361222 5.476979 3.404579 5.005702 4.162425 3.363907 6.591730 4.463257 5.756657 1.542782 7.000457 7.573417 3.100332 3.741542 6.111976 2.135752 4.927501 5.017726 5.370571 5.570831 0.966577 0.000000 2.016332 2.559266 2.694635 3.179547 0.965450 2.096297 4.363428 4.347109 5.089773 3.465206 5.227755 5.753568 3.078166 3.651808 5.140026 3.323878 4.646425 4.206672 5.213523 5.719687 3.968760 4.174861 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:.2741,-.5512,.6875;1.501,-.9278,1.2987;.3383,.8875,.4662;.1752,-1.1642,-.579;-.864,-.9117,1.4859;-2.2065,-.4521,.8664;3.0178,-.8376,.277;1.631,1.4923,-.5347;-2.7333,-2.0569,-2.0751;-1.1921,2.0896,.2701;3.6618,-.4344,-.3384;3.7863,-1.0684,-1.0602;-2.9903,-.0907,.3154;-2.8658,-.5207,-.6003;3.0723,.6372,-.7553;-2.7755,.899,.2079;-2.3553,-1.1782,-1.9364;-1.426,-1.3297,-1.6949;2.4686,1.5491,-1.0497;2.9302,2.3571,-.7731;-2.1173,2.3276,.091;-2.3799,2.907,.8188;-.7873,-.613,2.4008; 1.1583795 0.5389846 0.4995364 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.73D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.30554144e+00 1.92191852e+00 -3.75564206e-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 -0.007571617 0.000178027 -0.002301417 0.007171689 -0.008492127 -0.003239219 -0.001252002 0.000401749 0.007534057 0.003536242 0.009480301 -0.001526518 -0.002923078 0.000039664 -0.001616857 0.000543609 -0.000059686 0.000356726 -0.000418715 -0.001750382 -0.001794075 0.000089293 -0.000349776 -0.000145993 -0.000873270 0.002292764 -0.001925280 0.003255512 -0.000441072 0.001175994 0.001388164 0.000195084 -0.000821671 0.001082065 0.002152265 -0.000384981 -0.000672786 0.001521283 0.000550465 -0.001656171 -0.001830261 0.000453897 -0.001113315 -0.000261862 0.001104276 -0.000033855 0.000692360 -0.002755335 -0.000770118 0.001196183 0.000962909 0.003853124 -0.002394853 0.000001504 -0.000145762 0.000513936 0.000972087 -0.000198363 -0.000969337 0.001268601 -0.000563760 0.001009279 0.001263929 -0.003005690 -0.001761986 0.000737484 0.000278802 -0.001361553 0.000129417 0.009480301 0.002619538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017180465294 -784.017270238099 -0.000089772805 -784.017268112023 0.000002126076 -784.017274468645 -0.000006356621 -784.017274477154 -0.000000008509 -784.017274479862 -0.000000002709 -784.017274480573 -0.000000000711 -784.017274481 7 7.814111767167e+02 -3.232315549174e+03 9.731029088312e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26795.700S Wed Jun 28 21:07:55 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 0.980350 -0.407452 -0.461249 -0.474475 -0.790120 0.537752 0.339994 0.389772 0.332240 0.328774 -0.558986 0.335811 -0.755563 0.515310 0.573756 0.527283 -0.626195 0.340304 -0.549649 0.373564 -0.606615 0.330007 0.325388 1.00000 -24.66193 -24.65736 -24.65494 -19.20069 -19.18457 -19.17451 -19.14851 -19.14843 -19.13390 -6.86934 -1.21177 -1.16886 -1.16802 -1.10201 -1.09083 -1.05994 -1.03683 -1.03324 -1.02024 -0.60230 -0.59314 -0.58516 -0.57992 -0.57618 -0.57221 -0.55757 -0.55264 -0.53500 -0.51513 -0.50751 -0.45912 -0.45417 -0.43928 -0.43031 -0.42532 -0.41982 -0.41440 -0.41035 -0.39980 -0.39623 -0.38467 -0.37539 -0.36956 -0.34939 -0.34314 -0.33631 -0.01033 0.01267 0.02250 0.02333 0.06081 0.07642 0.07892 0.08984 0.10597 0.11174 0.12493 0.13662 0.13808 0.14237 0.14970 0.15275 0.15631 0.16207 0.16716 0.17347 0.18046 0.18447 0.19127 0.19444 0.20103 0.20393 0.21555 0.21781 0.22549 0.23866 0.24276 0.25615 0.26046 0.26840 0.27217 0.27682 0.27871 0.28605 0.29215 0.29787 0.30722 0.31333 0.32362 0.33630 0.34422 0.36057 0.37149 0.37894 0.39566 0.40589 0.42044 0.43778 0.46338 0.46888 0.47932 0.48162 0.49388 0.50011 0.50867 0.51813 0.52294 0.53215 0.53469 0.54718 0.55588 0.57274 0.57862 0.58968 0.60948 0.63691 0.64972 0.67058 0.69992 0.75722 0.88302 0.90762 0.92111 0.93695 0.94445 0.95499 0.97387 0.98379 0.99792 1.00217 1.01509 1.02290 1.03747 1.04332 1.05364 1.06321 1.07424 1.08018 1.11391 1.15616 1.17929 1.19298 1.20166 1.21994 1.25313 1.26880 1.28237 1.28253 1.29906 1.32554 1.34647 1.35693 1.36988 1.37514 1.38973 1.40346 1.40845 1.42520 1.42931 1.43397 1.43759 1.45268 1.45816 1.47545 1.48447 1.52898 1.54082 1.56141 1.58754 1.59161 1.63584 1.65071 1.65993 1.69808 1.70468 1.71410 1.72130 1.74165 1.78880 1.81571 1.83793 1.84978 1.91166 1.94733 1.97869 1.98668 2.00316 2.00335 2.03059 2.06428 2.12319 2.14695 2.16282 2.16848 2.21020 2.22770 2.25719 2.28771 2.32382 2.35627 2.39112 2.41325 2.48221 2.53406 2.60666 2.61275 2.62188 2.64193 2.66666 2.69265 2.69867 2.72844 2.76222 2.79196 2.82834 2.86708 3.09458 3.10086 3.11047 3.13123 3.14867 3.15556 3.16562 3.19806 3.20644 3.22587 3.26454 3.27296 3.28756 3.30151 3.31543 3.32496 3.45195 3.46768 3.50962 3.66565 3.67668 3.68951 3.76606 3.78330 3.80097 3.80572 3.81820 3.82831 3.83205 3.84101 3.84619 3.86094 3.87835 3.88327 3.89053 3.90583 3.91175 3.94001 3.95086 4.07900 4.20003 4.21271 4.35176 4.63957 4.65568 4.94521 4.95679 4.96197 5.04592 5.09964 5.15329 5.28444 5.30073 5.35757 5.37804 5.53893 5.57960 5.59834 5.60930 5.61300 5.67244 5.68957 5.83743 6.29805 6.30944 6.38879 6.41139 6.45920 6.54468 6.59868 6.61684 6.64224 14.53753 49.82196 49.84238 49.85987 49.87104 49.89884 49.95268 66.82332 66.83536 66.83925 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 1.054374 -0.454856 -0.507099 -0.473191 -0.762704 0.521772 0.357249 0.381950 0.339598 0.341672 -0.590141 0.348562 -0.655983 0.488274 0.570272 0.482435 -0.656247 0.346631 -0.529755 0.375769 -0.645335 0.336946 0.329809 1.00000 1.19815574e+00 1.49937706e+00 -7.68565433e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0454 3.8110 -0.1953 4.8823 -22.8062 -37.6302 -53.6141 8.5123 -13.4437 12.2227 15.2107 0.3866 -15.5973 8.5123 -13.4437 12.2227 64.2224 34.6232 21.9842 8.5566 8.0828 -35.3956 -2.6788 -8.1452 -8.5626 -25.0592 -1407.9872 -417.8136 -395.5315 48.4319 -112.3540 63.8967 85.1813 -41.6382 31.0504 -161.5627 -305.5801 -133.2904 86.4061 -27.7995 10.1602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0172745 9.765E-9 3.81E-5 13.4810459,-7.0017483,-6.4792976,-1.4694133,4.4589213,-13.9764318 C01 [X(B1F3H13O6)] 0.7839157 -0.9393978 1.480751 -0.000009475 -0.000012539 0.000006227 -0.000032629 -0.000044003 -0.000026590 0.000024378 -0.000020428 0.000070637 0.000009824 0.000000976 -0.000018051 -0.000042952 0.000016291 -0.000020025 0.000028661 -0.000004799 0.000025781 -0.000029997 -0.000039251 0.000014372 -0.000005560 0.000023239 -0.000029336 0.000016950 0.000003428 -0.000039102 0.000035842 0.000025016 0.000020440 0.000024507 -0.000026237 0.000000328 -0.000000073 -0.000030661 -0.000021399 -0.000039995 0.000049969 0.000012959 0.000003779 -0.000011139 -0.000007618 -0.000110285 0.000010779 0.000134179 0.000026010 0.000021106 0.000016729 -0.000000766 0.000004706 0.000000022 0.000016310 -0.000012286 -0.000028636 0.000078392 -0.000018759 -0.000156985 0.000030660 -0.000000211 -0.000001816 -0.000005767 0.000023663 0.000003474 0.000008665 0.000052229 0.000028219 -0.000026481 -0.000011089 0.000016190 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:.0469,-.4425,-.775;.9607,-1.4028,-1.2882;-.1027,-.7219,.6472;.6091,.846,-.8901;-1.2174,-.4776,-1.4552;-2.2475,.5177,-.8672;2.7092,-1.2735,-.7602;1.3319,-.6626,1.6357;-1.1679,3.7016,-1.3174;-1.6279,-.2184,1.7632;3.451,-1.1772,-.1305;3.9907,-.44,-.4523;-2.7901,1.2288,-.3686;-2.2125,2.0664,-.4301;2.8784,-.8821,.9896;-2.7601,.9208,.6018;-1.0719,3.1465,-.5321;-.316,2.5636,-.7159;2.2756,-.6345,1.9159;2.4035,-1.3218,2.5896;-2.4239,.2842,2.0052;-3.0773,-.378,2.2673;-1.589,-1.3672,-1.5058; Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF63 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0469,-.4425,-.775;.9607,-1.4028,-1.2882;-.1027,-.7219,.6472;.6091,.846,-.8901;-1.2174,-.4776,-1.4552;-2.2475,.5177,-.8672;2.7092,-1.2735,-.7602;1.3319,-.6626,1.6357;-1.1679,3.7016,-1.3174;-1.6279,-.2184,1.7632;3.451,-1.1772,-.1305;3.9907,-.44,-.4523;-2.7901,1.2288,-.3686;-2.2125,2.0664,-.4301;2.8784,-.8821,.9896;-2.7601,.9208,.6018;-1.0719,3.1465,-.5321;-.316,2.5636,-.7159;2.2756,-.6345,1.9159;2.4035,-1.3218,2.5896;-2.4239,.2842,2.0052;-3.0773,-.378,2.2673;-1.589,-1.3672,-1.5058; Optimization basicity/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF63/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 13 13 14 15 16 17 19 21 2 3 4 5 8 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4215 1.4571 1.4105 1.4362 1.7432 1.5484 0.9654 1.024 0.9778 0.9849 0.9665 0.9719 0.9687 1.2921 1.0193 1.0185 1.5742 1.1326 1.5773 0.9721 0.9709 0.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 8 8 15 10 10 16 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 8 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.79 109.3552 112.2359 107.2029 111.5434 109.5483 117.5465 112.961 112.7185 110.8661 106.4849 104.1552 111.1674 103.9453 103.7879 106.822 112.0049 105.5429 99.4553 105.7236 107.6614 110.0323 99.3101 105.4724 111.9428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 11 13 5 3 13 11 13 6 8 14 15 16 6 8 14 15 16 13 19 17 19 21 13 19 17 19 21 10 7 1 1 2 10 7 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.2554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.3465 168.0943 174.3087 167.4651 172.1171 176.3278 181.0806 178.6527 179.0041 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 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 19 19 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 8 8 8 6 23 6 23 6 23 15 20 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 59.1805 -57.9367 -177.8579 177.3932 50.7551 57.5974 -69.0407 -60.931 172.4308 -25.4464 -139.9293 54.094 -55.3067 -179.4576 71.1418 1.4291 116.3318 114.7722 -130.3251 90.0765 -19.3966 -163.2925 87.2344 21.1643 -87.8882 -85.5006 165.4468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00184 0.00217 0.00232 0.00349 0.00387 0.00591 0.00865 0.01097 0.01262 0.01319 0.01557 0.01809 0.01983 0.02207 0.02530 0.02772 0.03069 0.03275 0.03361 0.03646 0.03747 0.03887 0.04121 0.04205 0.04506 0.04703 0.05758 0.06123 0.06316 0.06849 0.07200 0.07645 0.07853 0.08040 0.08574 0.08728 0.08922 0.09798 0.10792 0.13731 0.16958 0.18978 0.23040 0.24408 0.27133 0.28821 0.33744 0.35652 0.37736 0.38924 0.40630 0.44530 0.46887 0.49405 0.49771 0.50676 0.51531 0.52253 0.52317 0.52393 0.57571 0.90958 Angle between quadratic step and forces= 70.94 degrees. 1 2 3 0.00877327 0.00006460 0.00000001 0.00004329 0.00000103 0.00000103 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 2.68622 2.75349 2.66549 2.71393 3.29413 2.92600 1.82444 1.93512 1.84774 1.86115 1.82644 1.83670 1.83050 2.44176 1.92620 1.92465 2.97474 2.14023 2.98060 1.83691 1.83476 1.82657 1.86384 1.90861 1.95889 1.87104 1.94680 1.91198 2.05157 1.97154 1.96731 1.93498 1.85851 1.81785 1.94024 1.81419 1.81144 1.86440 1.95485 1.84207 1.73582 1.84523 1.87905 1.92043 1.73329 1.84084 1.95377 3.02388 2.83348 2.93380 3.04226 2.92282 3.00401 3.07750 3.16045 3.11808 3.12421 1.03289 -1.01119 -3.10421 3.09610 0.88584 1.00526 -1.20499 -1.06345 3.00949 -0.44412 -2.44223 0.94412 -0.96528 -3.13213 1.24166 0.02494 2.03037 2.00315 -2.27460 1.57213 -0.33853 -2.84999 1.52253 0.36939 -1.53394 -1.49227 2.88759 0.00002 0.00007 0.00002 0.00004 0.00001 0.00001 0.00001 0.00003 -0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00019 -0.00000 0.00001 0.00001 -0.00000 0.00004 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00015 0.00002 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00010 -0.00000 -0.00007 0.00002 0.00001 -0.00000 -0.00000 0.00015 0.00003 0.00007 0.00000 0.00008 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 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 -0.00163 0.00251 0.00001 -0.00010 -0.02122 -0.00002 0.00001 0.00006 -0.00121 0.00177 0.00003 -0.00006 -0.00037 0.03738 -0.00014 0.00016 0.00051 -0.02600 -0.00100 0.00003 0.00049 -0.00001 -0.00017 0.00093 0.00121 -0.00108 -0.00101 0.00005 -0.00230 0.00024 0.00019 0.00071 -0.00186 -0.00257 0.00118 -0.00037 0.00034 -0.00010 0.00022 -0.00009 -0.00005 0.00079 0.00208 -0.00158 0.00068 0.00008 0.00030 0.00119 0.00667 -0.00053 -0.00121 0.00160 -0.00027 0.00357 0.00021 0.00143 -0.00039 0.00865 0.00820 0.00941 -0.00353 -0.00486 -0.00344 -0.00477 -0.00150 -0.00283 -0.00931 -0.01005 0.00184 0.00184 0.00325 0.00326 0.00367 0.00583 0.00041 0.00257 -0.00028 -0.00014 -0.00018 -0.00004 -0.00051 -0.00131 -0.00051 -0.00130 -0.00163 0.00251 0.00001 -0.00010 -0.02122 -0.00002 0.00001 0.00006 -0.00121 0.00177 0.00003 -0.00006 -0.00037 0.03738 -0.00014 0.00016 0.00051 -0.02600 -0.00100 0.00003 0.00049 -0.00001 -0.00017 0.00093 0.00121 -0.00108 -0.00101 0.00005 -0.00230 0.00024 0.00019 0.00071 -0.00187 -0.00257 0.00117 -0.00037 0.00034 -0.00010 0.00022 -0.00009 -0.00005 0.00079 0.00208 -0.00158 0.00068 0.00008 0.00030 0.00119 0.00667 -0.00053 -0.00121 0.00160 -0.00027 0.00357 0.00021 0.00143 -0.00039 0.00865 0.00820 0.00941 -0.00353 -0.00486 -0.00344 -0.00477 -0.00150 -0.00283 -0.00931 -0.01004 0.00184 0.00184 0.00326 0.00326 0.00367 0.00583 0.00041 0.00258 -0.00028 -0.00014 -0.00018 -0.00004 -0.00051 -0.00131 -0.00051 -0.00130 2.68459 2.75601 2.66550 2.71383 3.27291 2.92598 1.82444 1.93518 1.84653 1.86292 1.82648 1.83664 1.83012 2.47914 1.92606 1.92482 2.97525 2.11423 2.97960 1.83694 1.83526 1.82656 1.86367 1.90954 1.96010 1.86996 1.94579 1.91203 2.04927 1.97178 1.96750 1.93569 1.85664 1.81528 1.94141 1.81381 1.81178 1.86429 1.95508 1.84198 1.73578 1.84602 1.88113 1.91884 1.73397 1.84092 1.95407 3.02506 2.84015 2.93327 3.04105 2.92442 3.00374 3.08107 3.16066 3.11951 3.12382 1.04154 -1.00299 -3.09479 3.09257 0.88099 1.00183 -1.20976 -1.06495 3.00665 -0.45344 -2.45227 0.94595 -0.96344 -3.12887 1.24492 0.02861 2.03621 2.00356 -2.27203 1.57185 -0.33867 -2.85017 1.52249 0.36887 -1.53525 -1.49278 2.88629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000040 0.027886 0.008793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.416784e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.7959682091 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) -0.0224515797 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.421488 0.000000 1.457085 2.310917 0.000000 1.410514 2.310672 2.308322 0.000000 1.436151 2.372390 2.392165 2.325444 0.000000 2.488962 3.762764 2.903514 2.875549 1.548373 0.000000 2.788996 1.831042 3.192447 2.986530 4.066319 5.271515 0.000000 2.740633 3.038936 1.743178 3.029507 4.010863 4.524357 2.830301 0.000000 4.352405 5.530520 4.955993 3.390418 4.181752 3.391933 6.331981 5.832335 0.000000 3.049231 4.173155 1.955862 3.630079 3.254810 2.800845 5.127533 2.995690 5.006808 0.000000 3.541586 2.755487 3.666157 3.570206 4.902907 5.990690 0.977784 2.806227 6.822432 5.504630 0.000000 3.956995 3.287374 4.247868 3.644262 5.303998 6.324960 1.559449 3.388014 6.671805 6.043749 0.968657 0.000000 3.317659 4.673266 3.472615 3.460227 2.562361 1.024021 6.054480 4.958323 3.105871 2.826534 6.692997 6.983634 0.000000 3.393894 4.779234 3.658788 3.108485 2.917692 1.609563 5.957103 4.927256 2.133605 3.220668 6.533444 6.690498 1.019302 0.000000 3.365121 3.022736 3.004913 3.415981 4.787084 5.628653 1.800994 1.690334 6.534907 4.620143 1.292123 1.873976 6.199318 6.051963 0.000000 3.410775 4.776572 3.124487 3.685533 2.926835 1.607188 6.048400 4.507837 3.735148 1.982031 6.596627 6.966825 1.018483 1.636203 5.932385 0.000000 3.767153 5.039757 4.158670 2.871624 3.742640 2.899107 5.821063 4.998643 0.966512 4.110947 6.269906 6.204777 2.580016 1.574164 5.843749 3.014889 0.000000 3.028508 4.205942 3.563478 1.958680 3.257008 2.817673 4.886433 4.319054 1.543544 3.950555 5.341030 5.257303 2.832565 1.981318 4.998583 3.226294 0.972051 0.000000 3.499287 3.547674 2.696985 3.583652 4.857018 5.434343 2.785318 0.984876 6.411990 3.928661 2.421538 2.930459 5.861044 5.739501 1.132559 5.431805 5.611932 4.885769 0.000000 4.200857 4.138323 3.227057 4.475197 5.494037 6.079929 3.364040 1.578886 7.297573 4.260676 2.918363 3.542526 6.498447 6.473529 1.725895 5.970262 6.464434 5.780910 0.970915 0.000000 3.789741 5.014766 2.871278 4.230508 3.742983 2.887224 6.035067 3.890836 4.929023 0.971938 6.419553 6.907275 2.580865 3.025132 5.523155 1.577268 4.056831 4.128318 4.789282 5.121016 0.000000 4.361222 5.476979 3.404579 5.005702 4.162425 3.363907 6.591730 4.463257 5.756657 1.542782 7.000457 7.573417 3.100332 3.741542 6.111976 2.135752 4.927501 5.017726 5.370571 5.570831 0.966577 0.000000 2.016332 2.559266 2.694635 3.179547 0.965450 2.096297 4.363428 4.347109 5.089773 3.465206 5.227755 5.753568 3.078166 3.651808 5.140026 3.323878 4.646425 4.206672 5.213523 5.719687 3.968760 4.174861 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:.2741,-.5512,.6875;1.501,-.9278,1.2987;.3383,.8875,.4662;.1752,-1.1642,-.579;-.864,-.9117,1.4859;-2.2065,-.4521,.8664;3.0178,-.8376,.277;1.631,1.4923,-.5347;-2.7333,-2.0569,-2.0751;-1.1921,2.0896,.2701;3.6618,-.4344,-.3384;3.7863,-1.0684,-1.0602;-2.9903,-.0907,.3154;-2.8658,-.5207,-.6003;3.0723,.6372,-.7553;-2.7755,.899,.2079;-2.3553,-1.1782,-1.9364;-1.426,-1.3297,-1.6949;2.4686,1.5491,-1.0497;2.9302,2.3571,-.7731;-2.1173,2.3276,.091;-2.3799,2.907,.8188;-.7873,-.613,2.4008; 1.1583795 0.5389846 0.4995364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.73D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017274480599 -784.017274481 1 7.814111925427e+02 -3.232315539491e+03 9.731028833217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.86D+01 9.17D-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= 1.46D+00 1.42D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.68D-02 2.14D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.82D-05 8.37D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.62D-08 4.40D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-10 1.33D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.88D-14 3.23D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.89D-17 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.746 -1.826 80.812 -0.148 0.635 75.991 75.893 -1.579 76.703 -0.052 1.446 73.105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3721.900S Wed Jun 28 21:15:42 2023 -24.66193 -24.65736 -24.65494 -19.20070 -19.18457 -19.17451 -19.14851 -19.14843 -19.13390 -6.86934 -1.21177 -1.16886 -1.16802 -1.10201 -1.09083 -1.05994 -1.03683 -1.03324 -1.02024 -0.60230 -0.59315 -0.58517 -0.57992 -0.57618 -0.57221 -0.55757 -0.55264 -0.53500 -0.51513 -0.50751 -0.45912 -0.45417 -0.43928 -0.43031 -0.42532 -0.41982 -0.41440 -0.41035 -0.39980 -0.39623 -0.38467 -0.37539 -0.36956 -0.34939 -0.34314 -0.33631 -0.01033 0.01267 0.02250 0.02333 0.06081 0.07642 0.07892 0.08984 0.10597 0.11174 0.12493 0.13662 0.13808 0.14237 0.14970 0.15275 0.15631 0.16207 0.16716 0.17347 0.18046 0.18447 0.19127 0.19444 0.20103 0.20393 0.21555 0.21781 0.22549 0.23866 0.24276 0.25615 0.26046 0.26840 0.27217 0.27682 0.27871 0.28605 0.29215 0.29787 0.30722 0.31333 0.32362 0.33630 0.34422 0.36057 0.37149 0.37894 0.39566 0.40589 0.42044 0.43778 0.46338 0.46888 0.47932 0.48162 0.49388 0.50011 0.50867 0.51813 0.52294 0.53215 0.53469 0.54718 0.55588 0.57274 0.57862 0.58968 0.60948 0.63691 0.64972 0.67058 0.69992 0.75722 0.88302 0.90762 0.92111 0.93695 0.94445 0.95499 0.97387 0.98379 0.99792 1.00217 1.01509 1.02290 1.03747 1.04332 1.05364 1.06321 1.07424 1.08018 1.11391 1.15616 1.17929 1.19298 1.20166 1.21994 1.25313 1.26880 1.28237 1.28253 1.29906 1.32554 1.34647 1.35693 1.36988 1.37514 1.38973 1.40346 1.40845 1.42520 1.42931 1.43397 1.43759 1.45268 1.45816 1.47545 1.48447 1.52898 1.54082 1.56141 1.58754 1.59161 1.63584 1.65071 1.65993 1.69808 1.70468 1.71410 1.72130 1.74165 1.78880 1.81571 1.83793 1.84978 1.91166 1.94733 1.97869 1.98668 2.00316 2.00335 2.03059 2.06428 2.12319 2.14695 2.16282 2.16848 2.21020 2.22770 2.25719 2.28771 2.32382 2.35627 2.39112 2.41325 2.48221 2.53406 2.60666 2.61275 2.62188 2.64193 2.66666 2.69265 2.69867 2.72844 2.76222 2.79196 2.82834 2.86708 3.09458 3.10086 3.11047 3.13123 3.14867 3.15556 3.16562 3.19806 3.20644 3.22587 3.26454 3.27296 3.28756 3.30152 3.31543 3.32496 3.45195 3.46768 3.50962 3.66565 3.67668 3.68951 3.76606 3.78330 3.80097 3.80572 3.81820 3.82831 3.83205 3.84101 3.84619 3.86094 3.87835 3.88327 3.89053 3.90583 3.91175 3.94001 3.95086 4.07900 4.20003 4.21271 4.35176 4.63957 4.65568 4.94521 4.95679 4.96197 5.04592 5.09964 5.15329 5.28444 5.30073 5.35757 5.37804 5.53893 5.57959 5.59834 5.60930 5.61300 5.67244 5.68957 5.83743 6.29805 6.30944 6.38879 6.41140 6.45920 6.54468 6.59868 6.61684 6.64224 14.53753 49.82195 49.84238 49.85987 49.87104 49.89884 49.95268 66.82332 66.83536 66.83925 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 1.054374 -0.454856 -0.507098 -0.473191 -0.762704 0.521771 0.357250 0.381950 0.339598 0.341672 -0.590143 0.348563 -0.655983 0.488274 0.570272 0.482434 -0.656247 0.346631 -0.529756 0.375770 -0.645335 0.336946 0.329809 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.054374 -0.454856 -0.507098 -0.473191 -0.432895 0.115669 0.836497 0.029982 0.798236 0.033283 1.00000 1.19815392e+00 1.49937670e+00 -7.68566397e-02 7.97455374e+01 -1.82628148e+00 8.08121563e+01 -1.48140579e-01 6.35465220e-01 7.59910440e+01 -5.8139 -0.0007 -0.0003 0.0004 15.2237 22.9731 34.0111 42.2610 54.7407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0172745 6.625E-9 3.813E-5 0.1716452 0.1899475 -783.8273269 -783.8263827 -783.8921788 13.4810445,-7.0017486,-6.4792959,-1.4694076,4.4589163,-13.9764336 C01 [X(B1F3H13O6)] 0.7839142 -0.9393968 1.4807506 2.4360455 -0.0065036 0.0669006 -0.0986861 2.2347943 -0.0426848 0.1272564 -0.0113448 2.3340755 -1.1811542 0.3420784 0.0993545 0.3582162 -0.8974937 -0.1719196 0.1105562 -0.1637422 -0.6821495 -0.874138 0.026939 -0.028605 0.019758 -0.6078889 0.1179913 -0.0677492 0.122575 -1.4617904 -0.7278703 -0.2102914 0.0274486 -0.1645994 -1.2861865 0.0701035 0.0002352 0.0435995 -0.5892867 -1.5437508 0.1745599 -0.1389374 0.1706166 -0.9152136 -0.1698482 -0.177375 -0.1822958 -1.0562624 0.804197 -0.4800373 -0.2660786 -0.5150001 0.9460769 0.3627238 -0.3002015 0.3874071 0.6092325 0.7688878 -0.0190934 0.1386173 0.0421382 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0.0325075 -0.0849939 0.6091412 0.0297327 0.0586109 0.016169 0.3608444 -0.9810319 0.1132669 0.2389962 0.1134561 -0.5494171 -0.1380826 0.2641216 -0.1131869 -1.2553607 0.3889192 -0.0131849 0.0551046 0.0006529 0.435226 -0.0138877 0.0355467 -0.0286009 0.497375 -0.8071488 0.0510653 -0.0435227 0.0436513 -0.6616444 0.152527 -0.0046471 0.1431775 -1.1915349 0.4095907 0.0156859 -0.009708 -0.0254368 0.3200399 0.0234903 0.0002495 0.0073676 0.4354503 0.4033192 0.0410287 0.0027217 0.0063729 0.3311261 0.0230274 0.0017543 0.0478089 0.4428551 80.0391797|-0.6414068|76.9238009|-2.40316|-1.0744568|79.5857571 -0.000009624 -0.000012433 0.000006404 -0.000032512 -0.000044089 -0.000026637 0.000024420 -0.000020397 0.000070522 0.000009813 0.000000941 -0.000018046 -0.000042895 0.000016250 -0.000020011 0.000028582 -0.000004725 0.000025812 -0.000030346 -0.000039262 0.000014172 -0.000005735 0.000023221 -0.000029441 0.000016962 0.000003410 -0.000039068 0.000035861 0.000025010 0.000020424 0.000024720 -0.000026586 0.000000506 0.000000101 -0.000030363 -0.000021482 -0.000039865 0.000049915 0.000013026 0.000003716 -0.000011196 -0.000007613 -0.000110434 0.000010866 0.000134408 0.000025984 0.000021152 0.000016611 -0.000000738 0.000004709 -0.000000025 0.000016286 -0.000012253 -0.000028627 0.000078588 -0.000018653 -0.000157117 0.000030695 -0.000000329 -0.000001731 -0.000005755 0.000023680 0.000003505 0.000008641 0.000052207 0.000028226 -0.000026467 -0.000011074 0.000016182 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:.0469,-.4425,-.775;.9607,-1.4028,-1.2882;-.1027,-.7219,.6472;.6091,.846,-.8901;-1.2174,-.4776,-1.4552;-2.2475,.5177,-.8672;2.7092,-1.2735,-.7602;1.3319,-.6626,1.6357;-1.1679,3.7016,-1.3174;-1.6279,-.2184,1.7632;3.451,-1.1772,-.1305;3.9907,-.44,-.4523;-2.7901,1.2288,-.3686;-2.2125,2.0664,-.4301;2.8784,-.8821,.9896;-2.7601,.9208,.6018;-1.0719,3.1465,-.5321;-.316,2.5636,-.7159;2.2756,-.6345,1.9159;2.4035,-1.3218,2.5896;-2.4239,.2842,2.0052;-3.0773,-.378,2.2673;-1.589,-1.3672,-1.5058; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0469,-.4425,-.775;.9607,-1.4028,-1.2882;-.1027,-.7219,.6472;.6091,.846,-.8901;-1.2174,-.4776,-1.4552;-2.2475,.5177,-.8672;2.7092,-1.2735,-.7602;1.3319,-.6626,1.6357;-1.1679,3.7016,-1.3174;-1.6279,-.2184,1.7632;3.451,-1.1772,-.1305;3.9907,-.44,-.4523;-2.7901,1.2288,-.3686;-2.2125,2.0664,-.4301;2.8784,-.8821,.9896;-2.7601,.9208,.6018;-1.0719,3.1465,-.5321;-.316,2.5636,-.7159;2.2756,-.6345,1.9159;2.4035,-1.3218,2.5896;-2.4239,.2842,2.0052;-3.0773,-.378,2.2673;-1.589,-1.3672,-1.5058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.7959682091 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) -0.0224515797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421488 0.000000 1.457085 2.310917 0.000000 1.410514 2.310672 2.308322 0.000000 1.436151 2.372390 2.392165 2.325444 0.000000 2.488962 3.762764 2.903514 2.875549 1.548373 0.000000 2.788996 1.831042 3.192447 2.986530 4.066319 5.271515 0.000000 2.740633 3.038936 1.743178 3.029507 4.010863 4.524357 2.830301 0.000000 4.352405 5.530520 4.955993 3.390418 4.181752 3.391933 6.331981 5.832335 0.000000 3.049231 4.173155 1.955862 3.630079 3.254810 2.800845 5.127533 2.995690 5.006808 0.000000 3.541586 2.755487 3.666157 3.570206 4.902907 5.990690 0.977784 2.806227 6.822432 5.504630 0.000000 3.956995 3.287374 4.247868 3.644262 5.303998 6.324960 1.559449 3.388014 6.671805 6.043749 0.968657 0.000000 3.317659 4.673266 3.472615 3.460227 2.562361 1.024021 6.054480 4.958323 3.105871 2.826534 6.692997 6.983634 0.000000 3.393894 4.779234 3.658788 3.108485 2.917692 1.609563 5.957103 4.927256 2.133605 3.220668 6.533444 6.690498 1.019302 0.000000 3.365121 3.022736 3.004913 3.415981 4.787084 5.628653 1.800994 1.690334 6.534907 4.620143 1.292123 1.873976 6.199318 6.051963 0.000000 3.410775 4.776572 3.124487 3.685533 2.926835 1.607188 6.048400 4.507837 3.735148 1.982031 6.596627 6.966825 1.018483 1.636203 5.932385 0.000000 3.767153 5.039757 4.158670 2.871624 3.742640 2.899107 5.821063 4.998643 0.966512 4.110947 6.269906 6.204777 2.580016 1.574164 5.843749 3.014889 0.000000 3.028508 4.205942 3.563478 1.958680 3.257008 2.817673 4.886433 4.319054 1.543544 3.950555 5.341030 5.257303 2.832565 1.981318 4.998583 3.226294 0.972051 0.000000 3.499287 3.547674 2.696985 3.583652 4.857018 5.434343 2.785318 0.984876 6.411990 3.928661 2.421538 2.930459 5.861044 5.739501 1.132559 5.431805 5.611932 4.885769 0.000000 4.200857 4.138323 3.227057 4.475197 5.494037 6.079929 3.364040 1.578886 7.297573 4.260676 2.918363 3.542526 6.498447 6.473529 1.725895 5.970262 6.464434 5.780910 0.970915 0.000000 3.789741 5.014766 2.871278 4.230508 3.742983 2.887224 6.035067 3.890836 4.929023 0.971938 6.419553 6.907275 2.580865 3.025132 5.523155 1.577268 4.056831 4.128318 4.789282 5.121016 0.000000 4.361222 5.476979 3.404579 5.005702 4.162425 3.363907 6.591730 4.463257 5.756657 1.542782 7.000457 7.573417 3.100332 3.741542 6.111976 2.135752 4.927501 5.017726 5.370571 5.570831 0.966577 0.000000 2.016332 2.559266 2.694635 3.179547 0.965450 2.096297 4.363428 4.347109 5.089773 3.465206 5.227755 5.753568 3.078166 3.651808 5.140026 3.323878 4.646425 4.206672 5.213523 5.719687 3.968760 4.174861 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:.2741,-.5512,.6875;1.501,-.9278,1.2987;.3383,.8875,.4662;.1752,-1.1642,-.579;-.864,-.9117,1.4859;-2.2065,-.4521,.8664;3.0178,-.8376,.277;1.631,1.4923,-.5347;-2.7333,-2.0569,-2.0751;-1.1921,2.0896,.2701;3.6618,-.4344,-.3384;3.7863,-1.0684,-1.0602;-2.9903,-.0907,.3154;-2.8658,-.5207,-.6003;3.0723,.6372,-.7553;-2.7755,.899,.2079;-2.3553,-1.1782,-1.9364;-1.426,-1.3297,-1.6949;2.4686,1.5491,-1.0497;2.9302,2.3571,-.7731;-2.1173,2.3276,.091;-2.3799,2.907,.8188;-.7873,-.613,2.4008; 1.1583795 0.5389846 0.4995364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.73D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017274480593 -784.017274481 1 7.814111702770e+02 -3.232315531618e+03 9.731028977148e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.300S Wed Jun 28 21:15:51 2023 -24.66193 -24.65736 -24.65494 -19.20069 -19.18457 -19.17451 -19.14851 -19.14843 -19.13390 -6.86934 -1.21177 -1.16886 -1.16802 -1.10201 -1.09083 -1.05993 -1.03683 -1.03324 -1.02024 -0.60230 -0.59314 -0.58516 -0.57992 -0.57618 -0.57221 -0.55757 -0.55264 -0.53500 -0.51513 -0.50751 -0.45912 -0.45417 -0.43928 -0.43031 -0.42532 -0.41982 -0.41440 -0.41035 -0.39980 -0.39623 -0.38467 -0.37539 -0.36956 -0.34939 -0.34314 -0.33631 -0.01033 0.01267 0.02250 0.02333 0.06081 0.07642 0.07892 0.08984 0.10597 0.11174 0.12493 0.13662 0.13808 0.14237 0.14970 0.15275 0.15631 0.16207 0.16716 0.17347 0.18046 0.18447 0.19127 0.19444 0.20103 0.20393 0.21555 0.21781 0.22549 0.23866 0.24276 0.25615 0.26046 0.26840 0.27217 0.27682 0.27871 0.28605 0.29215 0.29787 0.30722 0.31333 0.32362 0.33630 0.34422 0.36057 0.37149 0.37894 0.39566 0.40589 0.42044 0.43778 0.46338 0.46888 0.47932 0.48162 0.49388 0.50011 0.50867 0.51813 0.52294 0.53215 0.53469 0.54718 0.55588 0.57274 0.57862 0.58968 0.60948 0.63691 0.64972 0.67058 0.69992 0.75722 0.88302 0.90762 0.92111 0.93695 0.94445 0.95499 0.97387 0.98379 0.99792 1.00217 1.01509 1.02290 1.03747 1.04332 1.05364 1.06321 1.07424 1.08018 1.11391 1.15616 1.17929 1.19298 1.20166 1.21994 1.25313 1.26880 1.28237 1.28253 1.29906 1.32554 1.34647 1.35693 1.36988 1.37514 1.38973 1.40346 1.40845 1.42520 1.42931 1.43397 1.43759 1.45268 1.45816 1.47545 1.48447 1.52898 1.54082 1.56141 1.58754 1.59161 1.63584 1.65071 1.65993 1.69808 1.70468 1.71410 1.72130 1.74165 1.78880 1.81571 1.83793 1.84978 1.91166 1.94733 1.97869 1.98668 2.00316 2.00335 2.03059 2.06428 2.12319 2.14695 2.16282 2.16848 2.21020 2.22770 2.25719 2.28771 2.32382 2.35627 2.39112 2.41325 2.48221 2.53406 2.60666 2.61275 2.62188 2.64193 2.66666 2.69265 2.69867 2.72844 2.76222 2.79196 2.82834 2.86708 3.09458 3.10086 3.11047 3.13123 3.14867 3.15556 3.16562 3.19806 3.20644 3.22587 3.26454 3.27296 3.28756 3.30151 3.31543 3.32496 3.45195 3.46768 3.50962 3.66565 3.67668 3.68951 3.76606 3.78330 3.80097 3.80572 3.81820 3.82831 3.83205 3.84101 3.84619 3.86094 3.87835 3.88327 3.89053 3.90583 3.91175 3.94001 3.95086 4.07900 4.20003 4.21271 4.35176 4.63957 4.65568 4.94521 4.95679 4.96197 5.04592 5.09964 5.15329 5.28444 5.30073 5.35757 5.37804 5.53893 5.57960 5.59834 5.60930 5.61300 5.67244 5.68957 5.83743 6.29805 6.30944 6.38879 6.41139 6.45920 6.54468 6.59868 6.61684 6.64224 14.53753 49.82196 49.84238 49.85987 49.87104 49.89884 49.95268 66.82332 66.83535 66.83925 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 1.054374 -0.454856 -0.507099 -0.473191 -0.762705 0.521772 0.357248 0.381949 0.339598 0.341672 -0.590140 0.348562 -0.655984 0.488274 0.570271 0.482435 -0.656247 0.346631 -0.529755 0.375769 -0.645335 0.336946 0.329809 1.00000 3.0454 3.8110 -0.1953 4.8823 -22.8061 -37.6302 -53.6141 8.5123 -13.4437 12.2227 15.2107 0.3866 -15.5973 8.5123 -13.4437 12.2227 64.2224 34.6231 21.9842 8.5565 8.0828 -35.3955 -2.6788 -8.1452 -8.5626 -25.0592 -1407.9871 -417.8136 -395.5315 48.4319 -112.3540 63.8967 85.1813 -41.6381 31.0504 -161.5628 -305.5802 -133.2904 86.4061 -27.7995 10.1602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF63 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172745 RMSD=9.810e-09 Dipole=0.7839172,-0.9393987,1.48075 Quadrupole=13.4810519,-7.0017473,-6.4793045,-1.469421,4.4589195,-13.9764294 PG=C01 [X(B1F3H13O6)] 0 0.0469181268 -0.4425008952 -0.7750003837 0 0.9607065891 -1.4028122301 -1.2882464811 0 -0.1026883864 -0.7219289478 0.6471936054 0 0.6091475768 0.8459865188 -0.890103537 0 -1.2174476085 -0.4776083126 -1.4552036671 0 -2.2475109334 0.5177219286 -0.8672023574 0 2.7091877456 -1.2735237262 -0.7602206474 0 1.3318869727 -0.6626145445 1.6356999952 0 -1.1679035556 3.7015799336 -1.3174315092 0 -1.6279402585 -0.2183984348 1.7631951617 0 3.4509834812 -1.1772199862 -0.1305169894 0 3.9907303896 -0.4400358921 -0.4522777807 0 -2.7900628544 1.2287904714 -0.3685671591 0 -2.2124955396 2.0664085793 -0.4301255196 0 2.8783528222 -0.8821459052 0.9895753008 0 -2.7601117334 0.9207688826 0.6017588031 0 -1.0718594895 3.1464772739 -0.5320762098 0 -0.3159920565 2.5636045898 -0.7159444904 0 2.2756429317 -0.6344515595 1.9159005075 0 2.4035486625 -1.3218389565 2.5895581876 0 -2.4238536885 0.2842336815 2.0051574831 0 -3.0772829374 -0.3780308515 2.2672790815 0 -1.5890486209 -1.3672412017 -1.5057952336 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0469,-.4425,-.775;.9607,-1.4028,-1.2882;-.1027,-.7219,.6472;.6091,.846,-.8901;-1.2174,-.4776,-1.4552;-2.2475,.5177,-.8672;2.7092,-1.2735,-.7602;1.3319,-.6626,1.6357;-1.1679,3.7016,-1.3174;-1.6279,-.2184,1.7632;3.451,-1.1772,-.1305;3.9907,-.44,-.4523;-2.7901,1.2288,-.3686;-2.2125,2.0664,-.4301;2.8784,-.8821,.9896;-2.7601,.9208,.6018;-1.0719,3.1465,-.5321;-.316,2.5636,-.7159;2.2756,-.6345,1.9159;2.4035,-1.3218,2.5896;-2.4239,.2842,2.0052;-3.0773,-.378,2.2673;-1.589,-1.3672,-1.5058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.7959682091 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) -0.0224515797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421488 0.000000 1.457085 2.310917 0.000000 1.410514 2.310672 2.308322 0.000000 1.436151 2.372390 2.392165 2.325444 0.000000 2.488962 3.762764 2.903514 2.875549 1.548373 0.000000 2.788996 1.831042 3.192447 2.986530 4.066319 5.271515 0.000000 2.740633 3.038936 1.743178 3.029507 4.010863 4.524357 2.830301 0.000000 4.352405 5.530520 4.955993 3.390418 4.181752 3.391933 6.331981 5.832335 0.000000 3.049231 4.173155 1.955862 3.630079 3.254810 2.800845 5.127533 2.995690 5.006808 0.000000 3.541586 2.755487 3.666157 3.570206 4.902907 5.990690 0.977784 2.806227 6.822432 5.504630 0.000000 3.956995 3.287374 4.247868 3.644262 5.303998 6.324960 1.559449 3.388014 6.671805 6.043749 0.968657 0.000000 3.317659 4.673266 3.472615 3.460227 2.562361 1.024021 6.054480 4.958323 3.105871 2.826534 6.692997 6.983634 0.000000 3.393894 4.779234 3.658788 3.108485 2.917692 1.609563 5.957103 4.927256 2.133605 3.220668 6.533444 6.690498 1.019302 0.000000 3.365121 3.022736 3.004913 3.415981 4.787084 5.628653 1.800994 1.690334 6.534907 4.620143 1.292123 1.873976 6.199318 6.051963 0.000000 3.410775 4.776572 3.124487 3.685533 2.926835 1.607188 6.048400 4.507837 3.735148 1.982031 6.596627 6.966825 1.018483 1.636203 5.932385 0.000000 3.767153 5.039757 4.158670 2.871624 3.742640 2.899107 5.821063 4.998643 0.966512 4.110947 6.269906 6.204777 2.580016 1.574164 5.843749 3.014889 0.000000 3.028508 4.205942 3.563478 1.958680 3.257008 2.817673 4.886433 4.319054 1.543544 3.950555 5.341030 5.257303 2.832565 1.981318 4.998583 3.226294 0.972051 0.000000 3.499287 3.547674 2.696985 3.583652 4.857018 5.434343 2.785318 0.984876 6.411990 3.928661 2.421538 2.930459 5.861044 5.739501 1.132559 5.431805 5.611932 4.885769 0.000000 4.200857 4.138323 3.227057 4.475197 5.494037 6.079929 3.364040 1.578886 7.297573 4.260676 2.918363 3.542526 6.498447 6.473529 1.725895 5.970262 6.464434 5.780910 0.970915 0.000000 3.789741 5.014766 2.871278 4.230508 3.742983 2.887224 6.035067 3.890836 4.929023 0.971938 6.419553 6.907275 2.580865 3.025132 5.523155 1.577268 4.056831 4.128318 4.789282 5.121016 0.000000 4.361222 5.476979 3.404579 5.005702 4.162425 3.363907 6.591730 4.463257 5.756657 1.542782 7.000457 7.573417 3.100332 3.741542 6.111976 2.135752 4.927501 5.017726 5.370571 5.570831 0.966577 0.000000 2.016332 2.559266 2.694635 3.179547 0.965450 2.096297 4.363428 4.347109 5.089773 3.465206 5.227755 5.753568 3.078166 3.651808 5.140026 3.323878 4.646425 4.206672 5.213523 5.719687 3.968760 4.174861 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:.2741,-.5512,.6875;1.501,-.9278,1.2987;.3383,.8875,.4662;.1752,-1.1642,-.579;-.864,-.9117,1.4859;-2.2065,-.4521,.8664;3.0178,-.8376,.277;1.631,1.4923,-.5347;-2.7333,-2.0569,-2.0751;-1.1921,2.0896,.2701;3.6618,-.4344,-.3384;3.7863,-1.0684,-1.0602;-2.9903,-.0907,.3154;-2.8658,-.5207,-.6003;3.0723,.6372,-.7553;-2.7755,.899,.2079;-2.3553,-1.1782,-1.9364;-1.426,-1.3297,-1.6949;2.4686,1.5491,-1.0497;2.9302,2.3571,-.7731;-2.1173,2.3276,.091;-2.3799,2.907,.8188;-.7873,-.613,2.4008; 1.1583795 0.5389846 0.4995364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.73D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017274480593 -784.017274481 1 7.814111702770e+02 -3.232315531618e+03 9.731028977148e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1117.100S Wed Jun 28 21:18:30 2023 -24.66193 -24.65736 -24.65494 -19.20069 -19.18457 -19.17451 -19.14851 -19.14843 -19.13390 -6.86934 -1.21177 -1.16886 -1.16802 -1.10201 -1.09083 -1.05993 -1.03683 -1.03324 -1.02024 -0.60230 -0.59314 -0.58516 -0.57992 -0.57618 -0.57221 -0.55757 -0.55264 -0.53500 -0.51513 -0.50751 -0.45912 -0.45417 -0.43928 -0.43031 -0.42532 -0.41982 -0.41440 -0.41035 -0.39980 -0.39623 -0.38467 -0.37539 -0.36956 -0.34939 -0.34314 -0.33631 -0.01033 0.01267 0.02250 0.02333 0.06081 0.07642 0.07892 0.08984 0.10597 0.11174 0.12493 0.13662 0.13808 0.14237 0.14970 0.15275 0.15631 0.16207 0.16716 0.17347 0.18046 0.18447 0.19127 0.19444 0.20103 0.20393 0.21555 0.21781 0.22549 0.23866 0.24276 0.25615 0.26046 0.26840 0.27217 0.27682 0.27871 0.28605 0.29215 0.29787 0.30722 0.31333 0.32362 0.33630 0.34422 0.36057 0.37149 0.37894 0.39566 0.40589 0.42044 0.43778 0.46338 0.46888 0.47932 0.48162 0.49388 0.50011 0.50867 0.51813 0.52294 0.53215 0.53469 0.54718 0.55588 0.57274 0.57862 0.58968 0.60948 0.63691 0.64972 0.67058 0.69992 0.75722 0.88302 0.90762 0.92111 0.93695 0.94445 0.95499 0.97387 0.98379 0.99792 1.00217 1.01509 1.02290 1.03747 1.04332 1.05364 1.06321 1.07424 1.08018 1.11391 1.15616 1.17929 1.19298 1.20166 1.21994 1.25313 1.26880 1.28237 1.28253 1.29906 1.32554 1.34647 1.35693 1.36988 1.37514 1.38973 1.40346 1.40845 1.42520 1.42931 1.43397 1.43759 1.45268 1.45816 1.47545 1.48447 1.52898 1.54082 1.56141 1.58754 1.59161 1.63584 1.65071 1.65993 1.69808 1.70468 1.71410 1.72130 1.74165 1.78880 1.81571 1.83793 1.84978 1.91166 1.94733 1.97869 1.98668 2.00316 2.00335 2.03059 2.06428 2.12319 2.14695 2.16282 2.16848 2.21020 2.22770 2.25719 2.28771 2.32382 2.35627 2.39112 2.41325 2.48221 2.53406 2.60666 2.61275 2.62188 2.64193 2.66666 2.69265 2.69867 2.72844 2.76222 2.79196 2.82834 2.86708 3.09458 3.10086 3.11047 3.13123 3.14867 3.15556 3.16562 3.19806 3.20644 3.22587 3.26454 3.27296 3.28756 3.30151 3.31543 3.32496 3.45195 3.46768 3.50962 3.66565 3.67668 3.68951 3.76606 3.78330 3.80097 3.80572 3.81820 3.82831 3.83205 3.84101 3.84619 3.86094 3.87835 3.88327 3.89053 3.90583 3.91175 3.94001 3.95086 4.07900 4.20003 4.21271 4.35176 4.63957 4.65568 4.94521 4.95679 4.96197 5.04592 5.09964 5.15329 5.28444 5.30073 5.35757 5.37804 5.53893 5.57960 5.59834 5.60930 5.61300 5.67244 5.68957 5.83743 6.29805 6.30944 6.38879 6.41139 6.45920 6.54468 6.59868 6.61684 6.64224 14.53753 49.82196 49.84238 49.85987 49.87104 49.89884 49.95268 66.82332 66.83535 66.83925 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 1.054374 -0.454856 -0.507099 -0.473191 -0.762705 0.521772 0.357248 0.381949 0.339598 0.341672 -0.590140 0.348562 -0.655984 0.488274 0.570271 0.482435 -0.656247 0.346631 -0.529755 0.375769 -0.645335 0.336946 0.329809 1.00000 3.0454 3.8110 -0.1953 4.8823 -22.8061 -37.6302 -53.6141 8.5123 -13.4437 12.2227 15.2107 0.3866 -15.5973 8.5123 -13.4437 12.2227 64.2224 34.6231 21.9842 8.5565 8.0828 -35.3955 -2.6788 -8.1452 -8.5626 -25.0592 -1407.9871 -417.8136 -395.5315 48.4319 -112.3540 63.8967 85.1813 -41.6381 31.0504 -161.5628 -305.5802 -133.2904 86.4061 -27.7995 10.1602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF63 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172745 RMSD=9.810e-09 Dipole=0.7839172,-0.9393987,1.48075 Quadrupole=13.4810519,-7.0017473,-6.4793045,-1.469421,4.4589195,-13.9764294 PG=C01 [X(B1F3H13O6)] 0 0.0469181268 -0.4425008952 -0.7750003837 0 0.9607065891 -1.4028122301 -1.2882464811 0 -0.1026883864 -0.7219289478 0.6471936054 0 0.6091475768 0.8459865188 -0.890103537 0 -1.2174476085 -0.4776083126 -1.4552036671 0 -2.2475109334 0.5177219286 -0.8672023574 0 2.7091877456 -1.2735237262 -0.7602206474 0 1.3318869727 -0.6626145445 1.6356999952 0 -1.1679035556 3.7015799336 -1.3174315092 0 -1.6279402585 -0.2183984348 1.7631951617 0 3.4509834812 -1.1772199862 -0.1305169894 0 3.9907303896 -0.4400358921 -0.4522777807 0 -2.7900628544 1.2287904714 -0.3685671591 0 -2.2124955396 2.0664085793 -0.4301255196 0 2.8783528222 -0.8821459052 0.9895753008 0 -2.7601117334 0.9207688826 0.6017588031 0 -1.0718594895 3.1464772739 -0.5320762098 0 -0.3159920565 2.5636045898 -0.7159444904 0 2.2756429317 -0.6344515595 1.9159005075 0 2.4035486625 -1.3218389565 2.5895581876 0 -2.4238536885 0.2842336815 2.0051574831 0 -3.0772829374 -0.3780308515 2.2672790815 0 -1.5890486209 -1.3672412017 -1.5057952336 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0469,-.4425,-.775;.9607,-1.4028,-1.2882;-.1027,-.7219,.6472;.6091,.846,-.8901;-1.2174,-.4776,-1.4552;-2.2475,.5177,-.8672;2.7092,-1.2735,-.7602;1.3319,-.6626,1.6357;-1.1679,3.7016,-1.3174;-1.6279,-.2184,1.7632;3.451,-1.1772,-.1305;3.9907,-.44,-.4523;-2.7901,1.2288,-.3686;-2.2125,2.0664,-.4301;2.8784,-.8821,.9896;-2.7601,.9208,.6018;-1.0719,3.1465,-.5321;-.316,2.5636,-.7159;2.2756,-.6345,1.9159;2.4035,-1.3218,2.5896;-2.4239,.2842,2.0052;-3.0773,-.378,2.2673;-1.589,-1.3672,-1.5058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF63 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 693.7959682091 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) -0.0224515797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421488 0.000000 1.457085 2.310917 0.000000 1.410514 2.310672 2.308322 0.000000 1.436151 2.372390 2.392165 2.325444 0.000000 2.488962 3.762764 2.903514 2.875549 1.548373 0.000000 2.788996 1.831042 3.192447 2.986530 4.066319 5.271515 0.000000 2.740633 3.038936 1.743178 3.029507 4.010863 4.524357 2.830301 0.000000 4.352405 5.530520 4.955993 3.390418 4.181752 3.391933 6.331981 5.832335 0.000000 3.049231 4.173155 1.955862 3.630079 3.254810 2.800845 5.127533 2.995690 5.006808 0.000000 3.541586 2.755487 3.666157 3.570206 4.902907 5.990690 0.977784 2.806227 6.822432 5.504630 0.000000 3.956995 3.287374 4.247868 3.644262 5.303998 6.324960 1.559449 3.388014 6.671805 6.043749 0.968657 0.000000 3.317659 4.673266 3.472615 3.460227 2.562361 1.024021 6.054480 4.958323 3.105871 2.826534 6.692997 6.983634 0.000000 3.393894 4.779234 3.658788 3.108485 2.917692 1.609563 5.957103 4.927256 2.133605 3.220668 6.533444 6.690498 1.019302 0.000000 3.365121 3.022736 3.004913 3.415981 4.787084 5.628653 1.800994 1.690334 6.534907 4.620143 1.292123 1.873976 6.199318 6.051963 0.000000 3.410775 4.776572 3.124487 3.685533 2.926835 1.607188 6.048400 4.507837 3.735148 1.982031 6.596627 6.966825 1.018483 1.636203 5.932385 0.000000 3.767153 5.039757 4.158670 2.871624 3.742640 2.899107 5.821063 4.998643 0.966512 4.110947 6.269906 6.204777 2.580016 1.574164 5.843749 3.014889 0.000000 3.028508 4.205942 3.563478 1.958680 3.257008 2.817673 4.886433 4.319054 1.543544 3.950555 5.341030 5.257303 2.832565 1.981318 4.998583 3.226294 0.972051 0.000000 3.499287 3.547674 2.696985 3.583652 4.857018 5.434343 2.785318 0.984876 6.411990 3.928661 2.421538 2.930459 5.861044 5.739501 1.132559 5.431805 5.611932 4.885769 0.000000 4.200857 4.138323 3.227057 4.475197 5.494037 6.079929 3.364040 1.578886 7.297573 4.260676 2.918363 3.542526 6.498447 6.473529 1.725895 5.970262 6.464434 5.780910 0.970915 0.000000 3.789741 5.014766 2.871278 4.230508 3.742983 2.887224 6.035067 3.890836 4.929023 0.971938 6.419553 6.907275 2.580865 3.025132 5.523155 1.577268 4.056831 4.128318 4.789282 5.121016 0.000000 4.361222 5.476979 3.404579 5.005702 4.162425 3.363907 6.591730 4.463257 5.756657 1.542782 7.000457 7.573417 3.100332 3.741542 6.111976 2.135752 4.927501 5.017726 5.370571 5.570831 0.966577 0.000000 2.016332 2.559266 2.694635 3.179547 0.965450 2.096297 4.363428 4.347109 5.089773 3.465206 5.227755 5.753568 3.078166 3.651808 5.140026 3.323878 4.646425 4.206672 5.213523 5.719687 3.968760 4.174861 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:.2741,-.5512,.6875;1.501,-.9278,1.2987;.3383,.8875,.4662;.1752,-1.1642,-.579;-.864,-.9117,1.4859;-2.2065,-.4521,.8664;3.0178,-.8376,.277;1.631,1.4923,-.5347;-2.7333,-2.0569,-2.0751;-1.1921,2.0896,.2701;3.6618,-.4344,-.3384;3.7863,-1.0684,-1.0602;-2.9903,-.0907,.3154;-2.8658,-.5207,-.6003;3.0723,.6372,-.7553;-2.7755,.899,.2079;-2.3553,-1.1782,-1.9364;-1.426,-1.3297,-1.6949;2.4686,1.5491,-1.0497;2.9302,2.3571,-.7731;-2.1173,2.3276,.091;-2.3799,2.907,.8188;-.7873,-.613,2.4008; 1.1583795 0.5389846 0.4995364 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= 5.34D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022152560762 -784.055374194998 -0.033221634236 -784.055518708074 -0.000144513076 -784.055664828625 -0.000146120551 -784.055671966455 -0.000007137830 -784.055672760066 -0.000000793610 -784.055672776247 -0.000000016182 -784.055672783020 -0.000000006773 -784.055672783062 -0.000000000043 -784.055672783 9 7.812985834145e+02 -3.232542010271e+03 9.734035649279e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1265.900S Wed Jun 28 21:21:09 2023 -24.66017 -24.65549 -24.65299 -19.20026 -19.18400 -19.17416 -19.14832 -19.14814 -19.13200 -6.85937 -1.20816 -1.16617 -1.16500 -1.10090 -1.08963 -1.05870 -1.03570 -1.03200 -1.01759 -0.60055 -0.59125 -0.58328 -0.57868 -0.57454 -0.57086 -0.55581 -0.55127 -0.53238 -0.51233 -0.50455 -0.45870 -0.45323 -0.43870 -0.42920 -0.42431 -0.41962 -0.41409 -0.41057 -0.39926 -0.39555 -0.38397 -0.37439 -0.36953 -0.34965 -0.34332 -0.33565 -0.01120 0.01239 0.02152 0.02267 0.05864 0.07456 0.07732 0.08726 0.10373 0.11034 0.12065 0.13250 0.13558 0.13975 0.14456 0.14962 0.15463 0.15992 0.16540 0.17081 0.17849 0.18027 0.18428 0.19095 0.19446 0.19886 0.20982 0.21390 0.22335 0.23239 0.23757 0.24420 0.25247 0.25986 0.26615 0.27138 0.27365 0.27718 0.27811 0.28801 0.29453 0.30079 0.30939 0.31785 0.33683 0.34268 0.36174 0.37080 0.37896 0.38727 0.39319 0.39424 0.41791 0.42990 0.45739 0.45946 0.46820 0.47212 0.47705 0.48750 0.49348 0.49988 0.50667 0.50883 0.51622 0.52702 0.53176 0.53554 0.54096 0.55557 0.56345 0.57212 0.59867 0.62375 0.63672 0.63772 0.65354 0.66950 0.68205 0.68538 0.69319 0.70914 0.71788 0.73244 0.73602 0.73850 0.77227 0.78774 0.79621 0.80339 0.80918 0.82236 0.82614 0.83148 0.84269 0.84899 0.85622 0.88147 0.90200 0.91345 0.92366 0.92740 0.92914 0.94779 0.95976 0.96953 0.97644 0.98925 0.99741 1.00305 1.00700 1.02713 1.03301 1.03744 1.05556 1.06032 1.07296 1.09116 1.09146 1.10247 1.11430 1.12523 1.12884 1.14098 1.15768 1.16379 1.17193 1.18244 1.19375 1.19860 1.20967 1.21387 1.22254 1.22965 1.23963 1.24705 1.27064 1.27573 1.28897 1.29793 1.31202 1.32218 1.32826 1.34256 1.34854 1.35945 1.37219 1.37543 1.40005 1.40548 1.41740 1.43408 1.44109 1.44696 1.46484 1.46634 1.49309 1.49376 1.51404 1.52244 1.53824 1.54184 1.55781 1.56137 1.58247 1.59141 1.60226 1.61011 1.61664 1.62365 1.63101 1.66089 1.66730 1.68165 1.68582 1.69939 1.71633 1.72361 1.75893 1.78652 1.78952 1.81450 1.83966 1.84963 1.86912 1.89220 1.91582 1.93620 1.97064 1.99731 2.02259 2.03227 2.06474 2.12824 2.15421 2.18802 2.22695 2.23112 2.25248 2.27776 2.30915 2.31934 2.36026 2.41802 2.51087 2.52595 2.57164 2.66565 2.70151 2.70688 2.74164 2.74957 2.75937 2.76675 2.77483 2.77927 2.79361 2.80284 2.84665 2.87409 2.92400 2.97519 2.98637 3.02005 3.03549 3.11097 3.13296 3.15883 3.16347 3.19453 3.20830 3.24272 3.25512 3.28495 3.29322 3.31835 3.32467 3.33019 3.35947 3.36549 3.37884 3.40002 3.41371 3.41970 3.43333 3.44271 3.45957 3.46997 3.47433 3.48617 3.50986 3.53470 3.55152 3.60553 3.61690 3.69514 3.70198 3.71017 3.72906 3.77355 3.87176 3.88392 3.88886 3.97673 4.00232 4.01630 4.03533 4.08500 4.09576 4.10118 4.12100 4.14567 4.16193 4.16910 4.18352 4.23127 4.25728 4.28245 4.29850 4.30002 4.32250 4.33893 4.35865 4.38561 4.59339 4.59856 4.60181 4.63708 4.64451 4.66256 4.67888 4.69117 4.71169 4.72518 4.75076 4.75592 4.78184 4.79039 4.80780 4.82170 4.85326 4.87712 4.87957 4.89872 4.91406 4.92082 4.95695 4.96817 4.99991 5.02206 5.04998 5.05663 5.06383 5.07331 5.07409 5.09036 5.09670 5.10651 5.11466 5.12583 5.18128 5.18898 5.19561 5.21336 5.23875 5.25108 5.27025 5.27699 5.29035 5.30459 5.31913 5.33079 5.34280 5.36991 5.39699 5.39994 5.40657 5.41669 5.42478 5.45578 5.48546 5.50338 5.52489 5.55377 5.56590 5.57718 5.58751 5.59787 5.60875 5.62333 5.66819 5.70358 5.71462 5.73602 5.73899 5.74268 5.78792 5.84747 5.87081 5.90109 5.91326 5.96629 6.14322 6.43168 6.44024 6.47757 6.52901 6.58068 6.61565 6.64204 6.65067 6.65259 6.66227 6.67132 6.69790 6.70520 6.72987 6.75174 6.76543 6.77933 6.80218 6.84515 6.88051 6.89941 6.92943 6.95309 6.96367 6.98749 6.98835 7.00068 7.01774 7.03745 7.05266 7.09112 7.10520 7.13085 7.15327 7.20217 7.29637 7.34984 7.38542 7.44239 7.45813 7.65955 8.03890 8.05839 14.33448 14.35137 14.36554 14.36757 14.37061 14.38425 14.38778 14.38877 14.40454 14.41069 14.42975 14.44432 14.45020 14.45264 14.45987 14.46800 14.47611 14.53672 14.63244 14.66195 14.66390 14.67485 14.79281 14.88275 14.89786 14.96328 14.97032 15.00961 15.05158 15.06092 16.03300 19.33923 19.34736 19.36017 19.36639 19.39418 19.40240 19.41795 19.43132 19.47852 19.53375 19.54658 19.56757 19.58054 19.63686 19.65913 49.92998 49.97042 49.99672 50.03982 50.04266 50.16733 66.97587 67.05469 67.06316 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 1.412575 -0.500810 -0.564092 -0.542578 -0.995439 0.627928 0.393021 0.447591 0.302923 0.410087 -0.644833 0.299873 -0.797266 0.577343 0.729448 0.570704 -0.723882 0.408839 -0.618788 0.324915 -0.722392 0.302372 0.302461 1.00000 2.9858 3.8884 -0.3665 4.9162 -21.3677 -37.6251 -53.0665 8.3181 -13.1055 11.6905 15.9854 -0.2721 -15.7134 8.3181 -13.1055 11.6905 63.9341 34.7346 20.8200 8.1999 8.9600 -36.1133 -2.8591 -7.6482 -8.7859 -24.6509 -1375.9655 -419.0956 -392.6925 47.7953 -110.1457 62.0554 82.2063 -39.7688 29.4795 -160.9467 -301.4069 -133.1448 84.0276 -27.5163 10.3230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF63 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556728 RMSD=6.244e-09 Dipole=0.7846118,-0.8815685,1.5323928 Quadrupole=13.6996437,-7.0320143,-6.6676294,-1.9959669,4.4834773,-13.5179002 PG=C01 [X(B1F3H13O6)] 0 0.0469181268 -0.4425008952 -0.7750003837 0 0.9607065891 -1.4028122301 -1.2882464811 0 -0.1026883864 -0.7219289478 0.6471936054 0 0.6091475768 0.8459865188 -0.890103537 0 -1.2174476085 -0.4776083126 -1.4552036671 0 -2.2475109334 0.5177219286 -0.8672023574 0 2.7091877456 -1.2735237262 -0.7602206474 0 1.3318869727 -0.6626145445 1.6356999952 0 -1.1679035556 3.7015799336 -1.3174315092 0 -1.6279402585 -0.2183984348 1.7631951617 0 3.4509834812 -1.1772199862 -0.1305169894 0 3.9907303896 -0.4400358921 -0.4522777807 0 -2.7900628544 1.2287904714 -0.3685671591 0 -2.2124955396 2.0664085793 -0.4301255196 0 2.8783528222 -0.8821459052 0.9895753008 0 -2.7601117334 0.9207688826 0.6017588031 0 -1.0718594895 3.1464772739 -0.5320762098 0 -0.3159920565 2.5636045898 -0.7159444904 0 2.2756429317 -0.6344515595 1.9159005075 0 2.4035486625 -1.3218389565 2.5895581876 0 -2.4238536885 0.2842336815 2.0051574831 0 -3.0772829374 -0.3780308515 2.2672790815 0 -1.5890486209 -1.3672412017 -1.5057952336