Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF3 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6659,-1.2464,.9832;-1.7452,-1.1042,1.8724;.2524,-.1977,1.2357;-.0258,-2.4668,1.2481;-1.088,-1.1428,-.3984;-1.4818,-1.9603,-.7206;1.7474,-2.8367,-.5355;-1.5886,2.4491,1.2892;2.9635,.8391,-.5218;.1111,2.5774,.3734;-.2871,2.5103,-.5228;3.4165,-.5079,.5715;3.1155,-1.2386,-.0104;.2457,1.6566,.6338;2.6983,-.4114,1.2049;-2.4616,2.2041,1.6443;-2.2891,1.3991,2.1432;2.3893,-2.4291,-1.1261;1.8629,-1.7782,-1.6326;2.6064,1.4872,-1.1653;1.996,2.0269,-.6481;-3.0579,.8663,-.7902;-2.4668,.1017,-.6691;-2.9713,1.3525,.0514;-1.0626,2.23,-2.0977;-1.838,1.7661,-1.7114;-.5029,1.5149,-2.4226;.8583,-.3759,-2.2932;1.4298,.3155,-1.8981;.1708,-.5551,-1.626; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229263/Gau-8116.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229263/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF3 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4057 1.4165 1.4033 1.4484 1.9496 0.9629 1.877 1.8539 0.9629 1.9351 0.9737 1.793 0.9807 0.983 0.9663 1.7777 0.9814 0.9624 1.7859 0.9627 1.8768 0.9784 1.8472 0.9651 1.815 0.974 0.9758 1.7737 0.9827 0.9645 0.9802 0.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 108.0674 108.5884 111.8624 108.3276 107.8234 112.0362 130.3015 112.188 113.5216 117.1543 102.3723 108.9815 101.1341 94.0776 86.0744 103.7145 96.9051 97.8989 103.6518 103.8112 92.7582 96.2636 99.7934 103.9139 95.6623 104.3773 94.2613 99.6362 103.2982 92.6068 97.7058 94.0386 99.3348 103.9037 94.2557 89.9582 105.3664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 3 18 5 16 22 20 5 10 12 10 12 3 18 5 16 22 20 5 8 9 11 13 14 19 23 24 26 29 30 8 9 11 13 14 19 23 24 26 29 30 16 20 25 18 10 28 22 22 25 28 28 16 20 25 18 10 28 22 22 25 28 28 1 1 1 1 9 1 8 1 3 1 7 1 1 1 1 9 1 8 1 3 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.4263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9429 174.4457 174.8381 187.9544 172.3643 171.8154 171.6388 170.7334 180.6417 173.8061 186.4595 185.238 179.0751 174.4722 178.4149 172.4722 173.6781 186.8825 182.1314 185.2803 175.0952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 3 3 3 5 5 5 5 5 5 5 5 5 10 10 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 14 14 14 6 23 30 6 23 30 6 23 30 8 11 24 26 24 26 24 26 19 29 19 29 19 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 -81.7423 160.788 39.3436 -79.4647 35.9957 153.3796 161.8487 -82.6909 34.693 42.7398 158.2002 -84.4159 55.8315 -36.2504 14.8771 112.2392 137.6954 -124.9426 -109.5837 -12.2216 53.9743 -39.1326 -72.8345 -165.9414 179.6568 86.5498 119.3677 23.7396 15.7682 -79.8599 -23.9472 -128.4049 62.4996 -41.9581 -121.5148 -16.8287 -22.8196 81.8665 122.6973 23.0715 18.3545 -81.2713 72.3491 -20.7735 -31.4866 -124.6092 116.3083 10.9871 16.3816 -88.9397 -20.4312 69.8967 -125.7222 -35.3943 -75.4618 23.7628 27.9508 127.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1073.1902392273 30 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00297 0.00332 0.00418 0.00446 0.00488 0.00613 0.00683 0.00710 0.00816 0.00925 0.01057 0.01595 0.01687 0.01946 0.02070 0.02257 0.02507 0.03065 0.03273 0.03489 0.04240 0.04379 0.04532 0.04607 0.04693 0.04944 0.04970 0.05229 0.05445 0.05628 0.05745 0.05855 0.06003 0.06085 0.06190 0.06360 0.06536 0.06639 0.06971 0.07106 0.07229 0.07364 0.07456 0.07539 0.07649 0.07916 0.08199 0.08288 0.08525 0.08565 0.08636 0.09341 0.09541 0.10748 0.11551 0.14509 0.15969 0.18232 0.19148 0.25481 0.31993 0.40156 0.43625 0.43918 0.48126 0.48770 0.48964 0.49279 0.49685 0.50633 0.50994 0.51101 0.51381 0.52126 0.53561 0.53765 0.54850 0.54896 0.55148 0.56343 0.57012 0.65399 1.07050 -3.03786144e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.69142 2.71002 2.68436 2.72328 3.45953 1.82350 3.45381 3.44397 1.83276 3.79868 1.84141 3.50190 1.85303 1.85571 1.83617 3.47749 1.85141 1.83124 3.54764 1.83338 3.66355 1.84311 3.76849 1.83679 3.47801 1.85165 1.84452 3.45136 1.85629 1.83918 1.85454 1.85157 1.86536 1.89854 1.96343 1.88752 1.89761 1.94811 2.19895 1.94372 2.04850 2.01312 1.81633 1.90552 1.71485 1.68250 1.39931 1.82151 1.70840 1.61832 1.78904 1.81567 1.60741 1.58434 1.62967 1.81371 1.66940 1.82399 1.65623 1.69130 1.78848 1.59322 1.77485 1.61117 1.68444 1.81558 1.60221 1.40637 1.84533 2.87334 2.97478 3.03923 2.89290 3.18612 2.90200 3.01742 2.79859 2.94742 3.13067 3.08471 3.24954 3.23213 3.16451 3.06989 3.15816 3.01296 3.04827 3.24018 3.16126 3.13293 3.05126 -1.38512 2.85664 0.73844 -1.49110 0.59921 2.60793 2.72953 -1.46335 0.54538 0.64884 2.73915 -1.53531 0.92760 -0.70640 0.16785 1.93705 2.35307 -2.16091 -1.96889 -0.19969 1.01272 -0.52122 -1.17190 -2.70584 -3.05650 1.69275 1.82943 0.25292 0.01850 -1.55801 -0.31014 -2.12883 1.10422 -0.71448 -2.01787 -0.20402 -0.39419 1.41966 2.14875 0.46165 0.35739 -1.32972 1.39460 -0.19748 -0.42321 -2.01528 1.86132 0.00580 0.23396 -1.62156 -0.33901 1.07056 -2.17598 -0.76642 -1.29036 0.38330 0.49650 2.17017 -0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00008 0.00005 0.00009 -0.00042 0.00022 -0.00002 0.00056 0.00066 -0.00005 0.00122 -0.00009 -0.00014 -0.00002 -0.00001 0.00003 0.00008 -0.00004 -0.00005 -0.00047 -0.00000 -0.00009 -0.00011 0.00187 -0.00008 0.00091 -0.00006 -0.00000 0.00050 -0.00005 -0.00001 -0.00009 -0.00004 -0.00012 -0.00019 0.00007 -0.00002 0.00015 0.00010 -0.00023 0.00018 0.00037 -0.00017 -0.00004 -0.00026 -0.00012 -0.00021 -0.00076 -0.00004 0.00029 -0.00023 0.00016 -0.00007 0.00049 -0.00018 -0.00009 0.00007 0.00044 0.00010 0.00003 -0.00022 -0.00001 -0.00032 -0.00007 0.00011 -0.00021 0.00006 -0.00053 0.00013 0.00012 -0.00034 -0.00020 -0.00013 0.00116 -0.00101 -0.00121 -0.00069 0.00060 0.00032 -0.00043 0.00040 0.00026 -0.00010 0.00008 -0.00028 0.00025 -0.00032 0.00058 0.00028 -0.00007 -0.00072 -0.00003 0.00012 0.00041 0.00022 -0.00041 -0.00005 -0.00007 -0.00041 -0.00004 -0.00006 -0.00053 -0.00017 -0.00019 0.00007 0.00034 -0.00024 -0.00031 0.00011 0.00004 -0.00011 -0.00018 0.00029 0.00076 0.00029 0.00076 0.00050 0.00097 0.00025 0.00039 0.00023 0.00037 -0.00023 -0.00029 -0.00104 -0.00110 0.00028 0.00037 0.00014 0.00023 -0.00103 -0.00080 -0.00118 -0.00094 -0.00006 0.00020 0.00005 0.00031 0.00096 0.00067 0.00104 0.00076 -0.00039 -0.00031 -0.00045 -0.00037 -0.00032 -0.00049 -0.00037 -0.00054 -0.00001 0.00003 0.00007 0.00010 -0.00002 -0.00000 0.00022 0.00004 0.00002 -0.00003 0.00002 -0.00010 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00018 -0.00001 -0.00064 0.00003 -0.00018 0.00005 0.00022 -0.00002 0.00002 0.00032 0.00000 0.00004 -0.00000 0.00001 0.00005 0.00003 -0.00001 -0.00004 0.00001 -0.00004 -0.00003 0.00001 0.00023 -0.00009 -0.00008 0.00004 -0.00012 -0.00016 0.00006 -0.00004 0.00014 -0.00003 -0.00000 0.00005 0.00033 0.00028 0.00010 0.00002 0.00011 0.00000 -0.00017 0.00005 -0.00002 -0.00006 -0.00015 0.00017 0.00015 0.00000 -0.00007 -0.00015 -0.00001 -0.00025 0.00013 -0.00015 -0.00009 0.00004 0.00023 -0.00031 0.00020 -0.00022 0.00001 0.00010 0.00028 -0.00004 0.00029 -0.00014 0.00033 -0.00014 0.00014 -0.00020 0.00011 -0.00017 -0.00025 -0.00028 -0.00032 -0.00025 0.00005 0.00013 0.00007 -0.00002 0.00006 -0.00000 0.00005 0.00013 0.00007 0.00003 0.00022 0.00014 -0.00001 0.00024 0.00009 0.00025 0.00010 -0.00013 0.00001 -0.00011 0.00003 0.00004 0.00018 0.00046 0.00017 0.00045 0.00016 0.00001 -0.00001 0.00005 0.00003 -0.00009 -0.00006 -0.00012 -0.00009 -0.00003 -0.00006 -0.00003 -0.00006 0.00006 0.00010 0.00006 0.00009 0.00007 0.00005 -0.00004 -0.00006 0.00010 -0.00005 0.00011 -0.00003 -0.00027 -0.00011 -0.00030 -0.00015 0.00007 0.00008 0.00016 -0.00032 0.00020 -0.00002 0.00078 0.00071 -0.00003 0.00119 -0.00007 -0.00024 -0.00001 0.00001 0.00003 0.00005 -0.00002 -0.00004 -0.00065 -0.00001 -0.00073 -0.00007 0.00169 -0.00003 0.00113 -0.00008 0.00002 0.00082 -0.00005 0.00003 -0.00009 -0.00003 -0.00006 -0.00016 0.00006 -0.00006 0.00016 0.00006 -0.00026 0.00019 0.00060 -0.00027 -0.00012 -0.00022 -0.00024 -0.00037 -0.00070 -0.00008 0.00043 -0.00026 0.00016 -0.00002 0.00082 0.00010 0.00002 0.00009 0.00056 0.00010 -0.00014 -0.00017 -0.00003 -0.00038 -0.00022 0.00028 -0.00006 0.00006 -0.00060 -0.00002 0.00011 -0.00059 -0.00007 -0.00027 0.00107 -0.00097 -0.00098 -0.00100 0.00080 0.00010 -0.00043 0.00050 0.00054 -0.00014 0.00037 -0.00042 0.00058 -0.00046 0.00072 0.00008 0.00004 -0.00089 -0.00029 -0.00016 0.00009 -0.00003 -0.00036 0.00008 0.00000 -0.00043 0.00002 -0.00006 -0.00048 -0.00004 -0.00012 0.00010 0.00056 -0.00010 -0.00031 0.00035 0.00014 0.00014 -0.00008 0.00016 0.00077 0.00018 0.00079 0.00054 0.00115 0.00071 0.00056 0.00068 0.00053 -0.00022 -0.00030 -0.00099 -0.00107 0.00019 0.00031 0.00002 0.00014 -0.00106 -0.00086 -0.00121 -0.00101 -0.00000 0.00030 0.00010 0.00041 0.00102 0.00072 0.00100 0.00069 -0.00029 -0.00036 -0.00034 -0.00041 -0.00059 -0.00060 -0.00067 -0.00068 2.69149 2.71010 2.68452 2.72297 3.45974 1.82348 3.45459 3.44468 1.83273 3.79987 1.84135 3.50166 1.85303 1.85571 1.83620 3.47755 1.85139 1.83120 3.54700 1.83336 3.66282 1.84304 3.77018 1.83676 3.47915 1.85157 1.84454 3.45219 1.85624 1.83921 1.85444 1.85154 1.86530 1.89838 1.96350 1.88746 1.89777 1.94817 2.19869 1.94390 2.04910 2.01286 1.81621 1.90530 1.71461 1.68213 1.39860 1.82143 1.70883 1.61806 1.78920 1.81565 1.60823 1.58445 1.62968 1.81380 1.66996 1.82409 1.65609 1.69113 1.78846 1.59285 1.77463 1.61146 1.68438 1.81564 1.60161 1.40635 1.84544 2.87275 2.97471 3.03895 2.89397 3.18515 2.90102 3.01643 2.79939 2.94753 3.13024 3.08521 3.25008 3.23199 3.16487 3.06947 3.15874 3.01250 3.04899 3.24026 3.16131 3.13204 3.05097 -1.38528 2.85674 0.73841 -1.49146 0.59929 2.60793 2.72911 -1.46333 0.54531 0.64836 2.73910 -1.53543 0.92770 -0.70584 0.16775 1.93674 2.35342 -2.16078 -1.96875 -0.19976 1.01288 -0.52045 -1.17172 -2.70505 -3.05596 1.69390 1.83014 0.25348 0.01919 -1.55748 -0.31036 -2.12913 1.10322 -0.71555 -2.01768 -0.20371 -0.39417 1.41980 2.14769 0.46079 0.35618 -1.33072 1.39460 -0.19717 -0.42311 -2.01488 1.86234 0.00652 0.23496 -1.62086 -0.33930 1.07019 -2.17632 -0.76682 -1.29096 0.38270 0.49583 2.16949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.001283 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297728e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4242 1.4341 1.4205 1.4411 1.8307 0.965 1.8277 1.8225 0.9699 2.0102 0.9744 1.8531 0.9806 0.982 0.9717 1.8402 0.9797 0.969 1.8773 0.9702 1.9387 0.9753 1.9942 0.972 1.8405 0.9799 0.9761 1.8264 0.9823 0.9733 0.9814 0.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 106.8771 108.7785 112.4965 108.1471 108.7253 111.6183 125.9904 111.3667 117.3706 115.3434 104.0679 109.1785 98.2538 96.4002 80.1743 104.3649 97.8839 92.7229 102.5046 104.0304 92.0979 90.7762 93.3731 103.918 95.6496 104.5067 94.895 96.9044 102.4725 91.2851 101.6912 92.3135 96.5116 104.0248 91.8 80.5793 105.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 12 10 12 3 18 5 16 22 20 5 10 12 10 12 3 18 5 16 22 20 8 9 11 13 14 19 23 24 26 29 30 8 9 11 13 14 19 23 24 26 29 16 20 25 18 10 28 22 22 25 28 28 16 20 25 18 10 28 22 22 25 28 1 1 1 1 9 1 8 1 3 1 7 1 1 1 1 9 1 8 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 164.6302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 170.4422 174.1349 165.7508 182.5512 166.2724 172.8857 160.3476 168.875 179.3739 176.7409 186.1847 185.1874 181.3128 175.8916 180.949 172.6297 174.653 185.6485 181.1271 179.5034 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 3 3 3 5 5 5 5 5 5 5 5 5 10 10 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 14 14 14 6 23 30 6 23 30 6 23 30 8 11 24 26 24 26 24 26 19 29 19 29 19 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 -79.3613 163.6737 42.3094 -85.4336 34.332 149.4235 156.3907 -83.8437 31.2478 37.176 156.9417 -87.9668 53.1478 -40.474 9.6169 110.985 134.8207 -123.8112 -112.8092 -11.4412 58.0244 -29.8637 -67.145 -155.0331 -175.1247 96.9872 104.8187 14.4912 1.06 -89.2674 -17.7696 -121.973 63.2669 -40.9366 -115.6156 -11.6895 -22.5855 81.3406 123.1146 26.4507 20.4768 -76.1872 79.9046 -11.3145 -24.2481 -115.4672 106.6457 0.3325 13.405 -92.9083 -19.4239 61.3384 -124.6746 -43.9124 -73.9324 21.9616 28.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0343936930 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6659,-1.2463,.9832;-1.7452,-1.1042,1.8724;.2524,-.1977,1.2358;-.0258,-2.4668,1.2481;-1.088,-1.1428,-.3984;-1.4818,-1.9603,-.7206;1.7474,-2.8367,-.5355;-1.5886,2.4491,1.2892;2.9635,.8391,-.5218;.1112,2.5774,.3734;-.2871,2.5103,-.5228;3.4165,-.5079,.5715;3.1155,-1.2386,-.0104;.2457,1.6566,.6338;2.6983,-.4114,1.2049;-2.4616,2.2041,1.6443;-2.2891,1.3991,2.1432;2.3894,-2.4291,-1.1261;1.8629,-1.7782,-1.6326;2.6064,1.4872,-1.1653;1.996,2.0269,-.6481;-3.0579,.8663,-.7902;-2.4668,.1017,-.6691;-2.9713,1.3526,.0514;-1.0626,2.23,-2.0977;-1.838,1.7661,-1.7114;-.5029,1.5149,-2.4226;.8583,-.3759,-2.2932;1.4298,.3155,-1.8981;.1708,-.5551,-1.626; 0.000000 1.405673 0.000000 1.416535 2.284198 0.000000 1.403315 2.280967 2.286049 0.000000 1.448405 2.364340 2.315263 2.364821 0.000000 2.019529 2.743367 3.153015 2.500459 0.962921 0.000000 3.264907 4.582366 3.512334 2.542087 3.305773 3.351174 0.000000 3.821143 3.604201 3.224573 5.158439 3.999998 4.846988 6.511398 0.000000 4.448201 5.628580 3.393240 4.795530 4.512014 5.257115 3.871781 5.156946 0.000000 3.949264 4.387182 2.909471 5.121282 3.984174 4.932078 5.728563 1.935056 3.458226 0.000000 4.065009 4.574744 3.273728 5.289238 3.741973 4.631777 5.721067 2.231877 3.655079 0.983013 0.000000 4.168988 5.356418 3.247897 4.017983 4.651334 5.269982 3.071602 5.857491 1.793028 4.525910 4.901429 0.000000 3.909732 5.214371 3.291426 3.599993 4.222501 4.707502 2.168277 6.116908 2.145047 4.871878 5.088659 0.981406 0.000000 3.062724 3.622153 1.949637 4.177740 3.268196 4.230965 4.879849 2.102889 3.064420 0.966293 1.533114 3.839712 4.127136 0.000000 3.473327 4.546492 2.455414 3.412793 4.176381 4.855951 3.132943 5.154352 2.148367 4.039528 4.520414 0.962412 1.528151 3.258591 0.000000 3.945546 3.392662 3.647152 5.282731 4.154628 4.888252 6.919340 0.973731 5.998950 2.893708 3.085236 6.561866 6.759750 2.941106 5.801624 0.000000 3.313430 2.575951 3.135726 4.568222 3.789915 4.487599 6.435142 1.523962 5.916618 3.206556 3.514375 6.217803 6.387904 2.961386 5.388225 0.962682 0.000000 3.896457 5.276468 3.888918 3.386905 3.778414 3.920481 0.962869 6.741987 3.372786 5.701206 5.650236 2.761869 1.785869 4.938204 3.098394 7.257636 6.872506 0.000000 3.676926 5.075209 3.649468 3.512767 3.261136 3.471617 1.528895 6.190269 3.048785 5.105265 4.923958 2.980815 2.119304 4.421529 3.258390 6.730358 6.449090 0.978428 0.000000 4.774542 5.905919 3.761040 5.327951 4.599350 5.366275 4.453239 4.954600 0.980705 3.127681 3.135552 2.766513 3.003840 2.972978 3.038282 5.838865 5.909334 3.922529 3.381419 0.000000 4.523402 5.491259 3.396803 5.279840 4.429542 5.291381 4.871332 4.096474 1.537247 2.213419 2.337047 3.151342 3.510497 2.200950 3.142050 5.015655 5.152488 4.498817 3.932646 0.965058 0.000000 3.651091 3.563151 4.024321 4.945522 2.840841 3.237097 6.071961 2.997999 6.027480 3.784822 3.232929 6.757296 6.568839 3.683236 6.224739 2.841162 3.078967 6.375352 5.649540 5.710555 5.187402 0.000000 2.791199 2.904179 3.333526 4.028804 1.876956 2.285756 5.139257 3.180638 5.482178 3.723188 3.251837 6.043545 5.778622 3.387214 5.518506 3.126022 3.102242 5.495093 4.817544 5.282383 4.860444 0.974037 0.000000 3.596889 3.294717 3.768083 4.969444 3.158415 3.713426 6.337247 2.155533 5.984506 3.332484 2.979126 6.673521 6.615644 3.283378 6.048692 1.876776 2.200746 6.665110 6.000548 5.710428 5.061427 0.975834 1.529139 0.000000 4.662029 5.229223 4.328414 5.859115 3.776770 4.430699 6.000756 3.434492 4.541829 2.757681 1.777721 5.889298 5.817620 3.082464 5.659415 3.995007 4.492206 5.879417 4.984063 3.857826 3.390823 2.747749 2.922754 3.005219 0.000000 4.208285 4.592490 4.112443 5.473570 3.278407 3.872308 5.951834 3.087427 5.032835 2.967137 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0.979810 1.563486 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0249,1.6759,.0306;-1.0465,2.4837,-.4468;.325,.7287,-1.0035;1.1672,2.4981,.2225;-.3193,.9567,1.231;-.1727,1.4955,2.018;2.5618,1.2721,1.0633;-2.5767,-.1948,-1.6101;2.1457,-1.8207,-1.19;-1.1355,-1.5954,-1.5645;-1.3707,-1.966,-.6861;3.0032,-.2075,-1.5009;3.215,.0136,-.5703;-.6066,-.8065,-1.3596;2.1676,.2621,-1.6432;-3.1237,.589,-1.4206;-2.477,1.288,-1.2354;3.1443,.5164,1.2371;2.5331,-.193,1.5102;1.6115,-2.5852,-.8873;.7359,-2.443,-1.2848;-2.9385,-.0217,1.3812;-2.0463,.3829,1.4009;-3.2273,.149,.4646;-1.7147,-2.5126,1.0371;-2.2212,-1.6952,1.2376;-.8258,-2.3318,1.3898;1.0093,-1.4733,1.6354;1.2256,-1.8642,.7616;.5125,-.651,1.4429; 0.5447258 0.4376615 0.3463139 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 1.61891823e-01 1.35827300e+00 3.97342457e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000888793 0.001947969 -0.007452909 -0.008200301 0.001623040 0.006944115 0.007025540 0.008713677 0.000887015 0.005069888 -0.010128791 0.000823389 -0.000801057 0.002391340 -0.004081736 -0.000377414 -0.001580088 0.000400404 -0.002827748 -0.001981393 0.002834540 0.003327245 0.001840741 -0.001627414 0.001085788 -0.001166918 0.001252033 0.000374540 0.001967805 0.000569663 -0.000006195 0.000870581 -0.001294038 0.003219550 0.001153779 -0.000454412 -0.000183932 -0.001936207 -0.001358827 0.000559953 -0.004905721 0.002319520 -0.003653507 0.000549096 0.003410307 -0.002748544 0.001450069 -0.001016341 0.000199952 -0.003813435 0.002416576 0.003029292 -0.000833010 -0.000635203 -0.001610154 0.002276851 -0.002122311 0.001052501 -0.000149342 -0.002825688 -0.003133055 0.003006505 0.001731486 -0.002599276 0.001266052 -0.002188489 0.003252694 -0.003971393 0.000959604 -0.000529139 0.001603589 0.002436873 -0.000126228 0.002991478 -0.000474192 -0.002238920 -0.000549353 0.000296260 0.003152727 -0.002922444 -0.002013685 0.000939346 0.000267131 -0.002542951 0.001136597 0.001344406 -0.000246271 -0.003501353 -0.001326016 0.003052684 0.010128791 0.002952404 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59616801322 -1012.59616969482 -0.000001681600 -1012.59616967755 0.000000017263 -1012.59616972511 -0.000000047557 -1012.59616972559 -0.000000000477 -1012.59616972564 -0.000000000051 -1012.59616973 6 1.009308589981e+03 -4.602235076684e+03 1.486434183527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT45955.700S Tue Aug 1 19:31:30 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 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.019373 -0.467294 -0.496598 -0.461026 -0.852855 0.331501 0.307710 0.368292 0.404042 -0.760179 0.425788 -0.710310 0.408331 0.337072 0.308933 -0.692946 0.312827 -0.697839 0.378953 -0.772486 0.329529 -0.797444 0.393072 0.394145 -0.748485 0.407633 0.310343 -0.854374 0.437101 0.437191 -1.00000 -24.65047 -24.64456 -24.64172 -19.12354 -19.12206 -19.12122 -19.11975 -19.11856 -19.11718 -19.11541 -19.11383 -19.11348 -6.85636 -1.19991 -1.15832 -1.15312 -1.02201 -1.01778 -1.01304 -1.00966 -1.00644 -1.00351 -1.00013 -0.99504 -0.98822 -0.57897 -0.53807 -0.53354 -0.52931 -0.52678 -0.52530 -0.52371 -0.52051 -0.51922 -0.51593 -0.50016 -0.49388 -0.43986 -0.42903 -0.42009 -0.41389 -0.41181 -0.40809 -0.40336 -0.40010 -0.39822 -0.39515 -0.39284 -0.38348 -0.38171 -0.37146 -0.35602 -0.32320 -0.32216 -0.32188 -0.32009 -0.31946 -0.31732 -0.31394 -0.31317 -0.31118 -0.00433 0.02524 0.02768 0.03067 0.06964 0.07428 0.07939 0.08353 0.08987 0.12011 0.12176 0.12232 0.12963 0.13288 0.13511 0.14063 0.14408 0.16244 0.16989 0.17189 0.17592 0.17723 0.17930 0.18933 0.19242 0.19877 0.20342 0.21087 0.21144 0.21465 0.22070 0.22737 0.23252 0.23884 0.24157 0.24298 0.24417 0.24895 0.25373 0.25844 0.25908 0.26686 0.27180 0.27569 0.27945 0.28327 0.28595 0.29284 0.30231 0.30537 0.31847 0.31873 0.32873 0.34535 0.35814 0.36205 0.38381 0.38551 0.40097 0.40904 0.41403 0.42821 0.44889 0.46132 0.46934 0.48316 0.49030 0.49659 0.50741 0.51397 0.51901 0.53170 0.53497 0.54027 0.54859 0.56035 0.56551 0.56923 0.57620 0.59214 0.59605 0.60333 0.60752 0.62429 0.64742 0.65099 0.66274 0.67216 0.67850 0.68840 0.69653 0.71895 0.74517 0.78130 0.93585 0.95415 0.95958 0.96734 0.97302 0.98672 0.99295 0.99655 1.00538 1.01389 1.01982 1.02216 1.03785 1.04393 1.04483 1.05720 1.06664 1.07224 1.07753 1.09410 1.10668 1.11000 1.11911 1.12861 1.13240 1.15241 1.17652 1.19629 1.21263 1.24579 1.26158 1.27165 1.27430 1.28105 1.30424 1.31870 1.32521 1.33067 1.34401 1.35077 1.36053 1.37031 1.37511 1.38205 1.38655 1.39508 1.40369 1.41483 1.42619 1.43163 1.43324 1.44239 1.44719 1.45495 1.46295 1.47546 1.48476 1.48700 1.50732 1.52011 1.53070 1.54036 1.54831 1.57921 1.58415 1.60166 1.62145 1.62473 1.63389 1.65028 1.66002 1.66944 1.67115 1.68784 1.71663 1.72416 1.74599 1.74716 1.75897 1.79090 1.79811 1.81601 1.83104 1.85563 1.98722 2.06949 2.09829 2.12088 2.13123 2.15657 2.17913 2.19489 2.22055 2.22931 2.24453 2.25167 2.26471 2.29128 2.32471 2.33451 2.34889 2.37550 2.40915 2.41366 2.41615 2.45928 2.48232 2.63327 2.64888 2.67476 2.68810 2.69598 2.70255 2.72493 2.73010 2.73719 2.74505 2.75726 2.76596 2.78407 2.78574 2.81603 2.84281 2.86538 3.07455 3.09936 3.10288 3.11193 3.11866 3.12551 3.13134 3.13664 3.13881 3.14683 3.14820 3.15310 3.15870 3.17177 3.17511 3.18923 3.20348 3.20809 3.24596 3.33385 3.34040 3.34589 3.34981 3.37703 3.38185 3.38996 3.41440 3.53775 3.66448 3.67903 3.71957 3.74158 3.76388 3.77281 3.79504 3.80252 3.80933 3.81992 3.83831 3.85123 3.85796 3.87564 3.87875 3.89851 3.91440 3.92458 3.93358 3.94721 3.95235 3.95791 3.97109 3.97223 3.97601 3.99081 4.09638 4.21860 4.23351 4.35572 4.65481 4.65993 5.03481 5.03645 5.04493 5.04686 5.06386 5.06684 5.11273 5.12617 5.18067 5.30563 5.35065 5.36463 5.41172 5.41531 5.44744 5.45279 5.48014 5.50885 5.58780 5.67683 5.68290 5.68663 5.71043 5.73336 5.74893 5.75517 5.80422 6.33994 6.35013 6.39705 6.43295 6.44941 6.46626 6.56112 6.63814 6.66992 14.55753 49.90341 49.90700 49.90909 49.91960 49.92789 49.94191 49.94718 49.96320 49.98183 66.83554 66.85524 66.86368 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 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.983959 -0.446024 -0.487989 -0.446863 -0.821484 0.336980 0.316455 0.358145 0.395419 -0.765747 0.422851 -0.707859 0.387229 0.337358 0.316646 -0.702451 0.322271 -0.690342 0.353325 -0.774705 0.338223 -0.788029 0.395866 0.371782 -0.775774 0.405064 0.338419 -0.867947 0.449373 0.445848 -1.00000 1.53030587e-01 1.38370650e+00 7.81104489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3890 3.5170 1.9854 4.0574 -139.3985 -119.3649 -100.2545 1.0368 1.1783 6.1377 -19.7258 0.3077 19.4181 1.0368 1.1783 6.1377 0.1808 55.4616 8.6105 1.6375 10.7287 1.4659 5.0286 33.1953 6.6847 -15.5378 -2716.3417 -1722.4288 -847.2416 18.6979 14.8960 -1.5444 24.0182 -8.3812 26.1649 -679.0656 -683.4597 -400.1622 1.4336 26.5746 3.9234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5961697 9.539E-9 2.516E-5 -8.705661,4.3516471,4.3540138,10.4557352,5.5393835,6.092264 C01 [X(B1F3H17O9)] -0.6239429 -1.4513166 0.2292631 -0.000058137 0.000068692 -0.000040747 0.000011404 -0.000020714 -0.000018313 0.000035772 -0.000006787 0.000029543 0.000008951 -0.000038049 0.000014060 -0.000002949 -0.000045814 0.000050504 0.000003262 0.000011110 -0.000012243 0.000020231 -0.000009767 -0.000017138 -0.000021544 -0.000003036 0.000021282 0.000001364 0.000004551 0.000008799 0.000041408 0.000025245 0.000015318 -0.000020131 0.000001871 -0.000004918 -0.000041217 -0.000032068 -0.000023492 0.000030096 0.000019697 0.000042894 -0.000029275 -0.000016418 -0.000017348 0.000017835 0.000021970 -0.000004983 0.000002745 -0.000031237 -0.000057145 -0.000005878 0.000022636 -0.000003719 -0.000026593 0.000017206 0.000017404 0.000020556 -0.000003078 0.000002733 -0.000005211 0.000017391 0.000042841 0.000005346 0.000009297 -0.000005428 -0.000003985 -0.000040960 0.000024124 -0.000031714 0.000032285 -0.000041110 0.000004771 0.000003305 0.000013221 -0.000016762 0.000009046 0.000021261 0.000021908 0.000016041 -0.000025592 0.000024485 -0.000013100 -0.000017375 -0.000007934 0.000044440 0.000010536 0.000009128 -0.000045503 -0.000027986 0.000012065 -0.000018252 0.000003020 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-1.1581,.9643;-1.5388,-.9676,1.9471;.4402,-.1153,1.1544;.1146,-2.4034,1.203;-1.0388,-1.0739,-.3798;-1.3896,-1.9226,-.676;1.408,-2.6363,-.3552;-1.5287,2.2766,1.3603;2.931,.8971,-.4642;.1643,2.5416,.3095;-.2485,2.4839,-.5796;3.2529,-.5209,.6846;3.0097,-1.2469,.0734;.2811,1.6161,.5815;2.429,-.3726,1.1728;-2.3336,1.8931,1.7536;-2.0777,.9835,1.9732;2.0965,-2.4713,-1.018;1.701,-1.8003,-1.6051;2.6091,1.5548,-1.1164;1.9563,2.0833,-.6273;-3.0324,.8406,-.8274;-2.4039,.1022,-.6861;-2.9912,1.3182,.0228;-1.0168,2.1844,-2.2247;-1.802,1.7515,-1.8235;-.4429,1.4412,-2.4809;.7634,-.1984,-2.334;1.4113,.4092,-1.9166;.1338,-.4436,-1.6244; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF3 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-1.1581,.9643;-1.5388,-.9676,1.9471;.4402,-.1153,1.1544;.1146,-2.4034,1.203;-1.0388,-1.0739,-.3798;-1.3896,-1.9226,-.676;1.408,-2.6363,-.3552;-1.5287,2.2766,1.3603;2.931,.8971,-.4642;.1643,2.5416,.3095;-.2485,2.4839,-.5796;3.2529,-.5209,.6846;3.0097,-1.2469,.0734;.2811,1.6161,.5815;2.429,-.3726,1.1728;-2.3336,1.8931,1.7536;-2.0777,.9835,1.9732;2.0965,-2.4713,-1.018;1.701,-1.8003,-1.6051;2.6091,1.5548,-1.1164;1.9563,2.0833,-.6273;-3.0324,.8406,-.8274;-2.4039,.1022,-.6861;-2.9912,1.3182,.0228;-1.0168,2.1844,-2.2247;-1.802,1.7515,-1.8236;-.4429,1.4412,-2.4809;.7634,-.1984,-2.334;1.4113,.4092,-1.9166;.1338,-.4436,-1.6244; Optimization acidity/ CONF3 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-BF3/acidity/water/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4242 1.4341 1.4205 1.4411 1.8307 0.965 1.8277 1.8225 0.9699 2.0102 0.9744 1.8531 0.9806 0.982 0.9717 1.8402 0.9797 0.969 1.8773 0.9702 1.9387 0.9753 1.9942 0.972 1.8405 0.9799 0.9761 1.8264 0.9823 0.9733 0.9814 0.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 106.8771 108.7785 112.4965 108.1471 108.7253 111.6183 125.9904 111.3667 117.3706 115.3434 104.0679 109.1785 98.2538 96.4002 80.1743 104.3649 97.8839 92.7229 102.5046 104.0304 92.0979 90.7762 93.3731 103.918 95.6496 104.5067 94.895 96.9044 102.4725 91.2851 101.6912 92.3135 96.5116 104.0248 91.8 80.5793 105.7297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 3 18 5 16 22 20 5 10 12 10 12 3 18 5 16 22 20 5 8 9 11 13 14 19 23 24 26 29 30 8 9 11 13 14 19 23 24 26 29 30 16 20 25 18 10 28 22 22 25 28 28 16 20 25 18 10 28 22 22 25 28 28 1 1 1 1 9 1 8 1 3 1 7 1 1 1 1 9 1 8 1 3 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 164.6302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4422 174.1349 165.7508 182.5512 166.2724 172.8857 160.3476 168.875 179.3739 176.7409 186.1847 185.1874 181.3128 175.8916 180.949 172.6297 174.653 185.6485 181.1271 179.5034 174.8243 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 3 3 3 5 5 5 5 5 5 5 5 5 10 10 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 14 14 14 6 23 30 6 23 30 6 23 30 8 11 24 26 24 26 24 26 19 29 19 29 19 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 -79.3613 163.6737 42.3094 -85.4336 34.332 149.4235 156.3907 -83.8437 31.2478 37.176 156.9417 -87.9668 53.1478 -40.474 9.6169 110.985 134.8207 -123.8112 -112.8092 -11.4412 58.0244 -29.8637 -67.145 -155.0331 -175.1247 96.9872 104.8187 14.4912 1.06 -89.2674 -17.7696 -121.973 63.2669 -40.9366 -115.6156 -11.6895 -22.5855 81.3406 123.1146 26.4507 20.4768 -76.1872 79.9046 -11.3145 -24.2481 -115.4672 106.6457 0.3325 13.405 -92.9083 -19.4239 61.3384 -124.6746 -43.9124 -73.9324 21.9616 28.4475 124.3415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00149 0.00171 0.00181 0.00231 0.00283 0.00312 0.00353 0.00358 0.00506 0.00521 0.00548 0.00588 0.00674 0.00711 0.00750 0.00848 0.00867 0.00877 0.00897 0.00975 0.01017 0.01038 0.01135 0.01191 0.01279 0.01305 0.01378 0.01488 0.01502 0.01549 0.01575 0.01721 0.01748 0.01801 0.01937 0.01970 0.02013 0.02153 0.02327 0.02570 0.02926 0.02958 0.03053 0.03609 0.03833 0.05489 0.05658 0.05809 0.06334 0.06528 0.06830 0.07116 0.07277 0.07457 0.07747 0.09814 0.12307 0.13986 0.14917 0.21787 0.23418 0.25268 0.29609 0.37825 0.40344 0.44190 0.44853 0.45046 0.45714 0.45965 0.46507 0.46664 0.46881 0.48006 0.48430 0.48717 0.49176 0.50010 0.50285 0.50787 0.52600 0.57215 0.84915 Angle between quadratic step and forces= 66.62 degrees. 1 2 3 0.00121251 0.00000303 0.00000000 0.00000236 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.69142 2.71002 2.68436 2.72328 3.45953 1.82350 3.45381 3.44397 1.83276 3.79868 1.84141 3.50190 1.85303 1.85571 1.83617 3.47749 1.85141 1.83124 3.54764 1.83338 3.66355 1.84311 3.76849 1.83679 3.47801 1.85165 1.84452 3.45136 1.85629 1.83918 1.85454 1.85157 1.86536 1.89854 1.96343 1.88752 1.89761 1.94811 2.19895 1.94372 2.04850 2.01312 1.81633 1.90552 1.71485 1.68250 1.39931 1.82151 1.70840 1.61832 1.78904 1.81567 1.60741 1.58434 1.62967 1.81371 1.66940 1.82399 1.65623 1.69130 1.78848 1.59322 1.77485 1.61117 1.68444 1.81558 1.60221 1.40637 1.84533 2.87334 2.97478 3.03923 2.89290 3.18612 2.90200 3.01742 2.79859 2.94742 3.13067 3.08471 3.24954 3.23213 3.16451 3.06989 3.15816 3.01296 3.04827 3.24018 3.16126 3.13293 3.05126 -1.38512 2.85664 0.73844 -1.49110 0.59921 2.60793 2.72953 -1.46335 0.54538 0.64884 2.73915 -1.53531 0.92760 -0.70640 0.16785 1.93705 2.35307 -2.16091 -1.96889 -0.19969 1.01272 -0.52122 -1.17190 -2.70584 -3.05650 1.69275 1.82943 0.25292 0.01850 -1.55801 -0.31014 -2.12883 1.10422 -0.71448 -2.01787 -0.20402 -0.39419 1.41966 2.14875 0.46165 0.35739 -1.32972 1.39460 -0.19748 -0.42321 -2.01528 1.86132 0.00580 0.23396 -1.62156 -0.33901 1.07056 -2.17598 -0.76642 -1.29036 0.38330 0.49650 2.17017 -0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00013 0.00028 -0.00022 0.00087 -0.00003 0.00339 0.00037 -0.00005 0.00416 -0.00016 0.00005 -0.00005 0.00006 0.00003 -0.00031 -0.00012 -0.00004 0.00030 -0.00003 -0.00691 -0.00018 0.00489 0.00009 0.00232 -0.00026 0.00026 0.00303 -0.00018 0.00015 -0.00016 0.00001 -0.00004 -0.00012 0.00008 -0.00012 0.00030 -0.00009 -0.00109 0.00011 0.00122 0.00005 -0.00058 -0.00056 -0.00042 -0.00245 -0.00163 -0.00022 0.00117 -0.00090 0.00019 0.00009 0.00405 0.00207 0.00079 0.00017 0.00074 0.00012 -0.00032 -0.00115 -0.00025 -0.00092 -0.00188 0.00168 -0.00061 0.00002 -0.00172 -0.00178 0.00013 -0.00222 -0.00002 -0.00057 0.00027 -0.00258 -0.00117 -0.00319 0.00293 -0.00069 -0.00050 0.00174 0.00282 -0.00022 0.00165 -0.00102 0.00191 -0.00057 0.00148 -0.00085 0.00005 -0.00238 -0.00071 -0.00033 -0.00010 -0.00010 -0.00146 -0.00124 -0.00083 -0.00165 -0.00143 -0.00102 -0.00163 -0.00141 -0.00101 0.00005 0.00280 0.00180 -0.00013 0.00215 0.00022 0.00164 -0.00029 0.00105 0.00328 0.00093 0.00315 0.00213 0.00435 0.00447 0.00219 0.00395 0.00167 -0.00069 -0.00084 -0.00269 -0.00284 0.00047 0.00070 -0.00037 -0.00014 -0.00204 -0.00081 -0.00219 -0.00096 -0.00059 0.00007 -0.00020 0.00045 0.00187 0.00113 0.00106 0.00032 -0.00009 -0.00205 -0.00000 -0.00197 -0.00151 -0.00189 -0.00195 -0.00233 -0.00007 0.00013 0.00028 -0.00023 0.00087 -0.00003 0.00339 0.00037 -0.00005 0.00416 -0.00016 0.00005 -0.00005 0.00006 0.00003 -0.00031 -0.00012 -0.00004 0.00030 -0.00003 -0.00691 -0.00018 0.00489 0.00009 0.00232 -0.00026 0.00026 0.00303 -0.00018 0.00015 -0.00016 0.00001 -0.00004 -0.00012 0.00008 -0.00012 0.00030 -0.00009 -0.00109 0.00011 0.00122 0.00005 -0.00058 -0.00056 -0.00042 -0.00245 -0.00164 -0.00022 0.00117 -0.00090 0.00019 0.00008 0.00406 0.00207 0.00079 0.00017 0.00074 0.00012 -0.00032 -0.00115 -0.00025 -0.00091 -0.00188 0.00168 -0.00061 0.00002 -0.00172 -0.00178 0.00013 -0.00222 -0.00002 -0.00057 0.00027 -0.00259 -0.00117 -0.00319 0.00293 -0.00069 -0.00050 0.00174 0.00282 -0.00022 0.00165 -0.00102 0.00191 -0.00057 0.00149 -0.00085 0.00005 -0.00238 -0.00071 -0.00034 -0.00010 -0.00010 -0.00146 -0.00124 -0.00083 -0.00165 -0.00143 -0.00102 -0.00163 -0.00141 -0.00101 0.00005 0.00280 0.00180 -0.00013 0.00215 0.00022 0.00164 -0.00029 0.00105 0.00328 0.00093 0.00315 0.00213 0.00435 0.00447 0.00219 0.00395 0.00166 -0.00069 -0.00084 -0.00269 -0.00284 0.00047 0.00070 -0.00037 -0.00014 -0.00204 -0.00081 -0.00219 -0.00096 -0.00058 0.00007 -0.00021 0.00045 0.00187 0.00113 0.00106 0.00032 -0.00009 -0.00205 -0.00000 -0.00197 -0.00151 -0.00189 -0.00195 -0.00233 2.69135 2.71015 2.68464 2.72306 3.46041 1.82346 3.45719 3.44434 1.83271 3.80284 1.84126 3.50195 1.85298 1.85577 1.83620 3.47719 1.85129 1.83119 3.54795 1.83335 3.65664 1.84293 3.77338 1.83688 3.48033 1.85139 1.84478 3.45439 1.85611 1.83934 1.85438 1.85158 1.86531 1.89842 1.96351 1.88740 1.89791 1.94802 2.19786 1.94383 2.04973 2.01318 1.81574 1.90497 1.71443 1.68005 1.39767 1.82129 1.70957 1.61742 1.78923 1.81575 1.61147 1.58642 1.63045 1.81388 1.67014 1.82410 1.65591 1.69015 1.78823 1.59231 1.77296 1.61285 1.68383 1.81559 1.60049 1.40459 1.84546 2.87112 2.97476 3.03865 2.89317 3.18353 2.90083 3.01423 2.80152 2.94674 3.13016 3.08645 3.25235 3.23191 3.16616 3.06887 3.16007 3.01239 3.04976 3.23933 3.16132 3.13054 3.05055 -1.38545 2.85654 0.73834 -1.49255 0.59797 2.60710 2.72789 -1.46478 0.54435 0.64721 2.73774 -1.53632 0.92765 -0.70361 0.16965 1.93692 2.35522 -2.16069 -1.96725 -0.19998 1.01377 -0.51794 -1.17097 -2.70269 -3.05437 1.69710 1.83390 0.25511 0.02245 -1.55635 -0.31083 -2.12967 1.10152 -0.71732 -2.01740 -0.20332 -0.39456 1.41952 2.14671 0.46084 0.35520 -1.33067 1.39401 -0.19740 -0.42342 -2.01483 1.86319 0.00693 0.23502 -1.62124 -0.33910 1.06850 -2.17599 -0.76838 -1.29188 0.38141 0.49455 2.16784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.006315 0.001212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.397640e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1093.9241224486 30 30 30 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) -0.0365834864 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424241 0.000000 1.434082 2.295865 0.000000 1.420504 2.312755 2.311574 0.000000 1.441099 2.382413 2.336724 2.367062 0.000000 2.005289 2.795568 3.156751 2.454439 0.964952 0.000000 2.768678 4.094958 3.093635 2.038384 2.903213 2.905006 0.000000 3.599934 3.296817 3.104897 4.962564 3.807071 4.668977 5.975230 0.000000 4.267727 5.410200 3.138320 4.648068 4.432983 5.163658 3.849133 5.012078 0.000000 3.819987 4.230421 2.801653 5.025249 3.872270 4.828585 5.366435 2.010174 3.310204 0.000000 3.965407 4.467885 3.199605 5.214877 3.650020 4.552929 5.386167 2.333498 3.555368 0.981998 0.000000 3.842280 4.975346 2.880404 3.696179 4.456247 5.036831 2.993273 5.580928 1.853126 4.365656 4.784076 0.000000 3.647066 4.927196 3.008535 3.315843 4.077472 4.513551 2.163158 5.887979 2.211787 4.743895 4.996152 0.979725 0.000000 2.914392 3.442724 1.830705 4.070636 3.146856 4.110427 4.497777 2.078049 2.938082 0.971659 1.543339 3.661837 3.987498 0.000000 3.064566 4.086234 2.005511 3.079217 3.863737 4.516942 2.915658 4.766291 2.131607 3.790354 4.289531 0.969048 1.519881 2.986337 0.000000 3.633316 2.975379 3.476636 4.975603 3.876979 4.621024 6.241948 0.974435 5.798847 2.957264 3.184380 6.178980 6.421339 2.878761 5.306041 0.000000 2.830636 2.024265 2.866625 4.107294 3.293735 3.992137 5.538403 1.532698 5.570933 3.197219 3.480535 5.686756 5.870701 2.810878 4.773936 0.970181 0.000000 3.539865 4.926339 3.607452 2.977506 3.491486 3.545588 0.969854 6.429744 3.514163 5.533994 5.499634 2.835604 1.877333 4.749896 3.052008 6.808544 6.189275 0.000000 3.460162 4.879345 3.470413 3.281101 3.088012 3.229606 1.531974 5.987154 3.176526 4.987910 4.817373 3.047629 2.199127 4.297609 3.206969 6.418749 5.901893 0.975331 0.000000 4.638554 5.740412 3.556707 5.221966 4.556298 5.317527 4.425702 4.876136 0.980582 2.997326 3.052446 2.822515 3.070129 2.882048 2.997928 5.725516 5.642524 4.059802 3.509986 0.000000 4.381856 5.305791 3.210517 5.183857 4.358949 5.219740 4.759142 4.016640 1.543955 2.073359 2.241441 3.191289 3.562483 2.117972 3.081465 4.909999 4.923974 4.573571 4.013000 0.971987 0.000000 3.672528 3.632963 4.110984 4.954673 2.799944 3.218190 5.659349 3.018158 5.974640 3.795359 3.242165 6.606409 6.455631 3.683177 5.941336 2.873604 2.962344 6.108198 5.475749 5.693792 5.145023 0.000000 2.799818 2.970961 3.394610 4.023556 1.827677 2.264709 4.705237 3.111461 5.398267 3.679257 3.213882 5.853737 5.630566 3.332815 5.199768 3.027186 2.820403 5.194869 4.616746 5.236834 4.789484 0.979853 0.000000 3.618878 3.322238 3.887165 4.988837 3.113823 3.681879 5.927356 2.201422 5.957062 3.396486 3.040398 6.542884 6.526310 3.333018 5.793122 1.938667 2.179596 6.428719 5.864468 5.719864 5.048353 0.976078 1.525108 0.000000 4.645709 5.254686 4.339398 5.837508 3.744420 4.405131 5.710835 3.622583 4.510154 2.818695 1.840210 5.832098 5.767828 3.143674 5.473121 4.200657 4.493376 5.729263 4.862964 3.843407 3.376603 2.796540 2.937112 3.114465 0.000000 4.226842 4.656261 4.169076 5.485992 3.263403 3.871204 5.631435 3.238436 4.997927 3.006794 2.120670 6.083370 5.978429 3.184714 5.602846 3.619160 3.883472 5.803427 4.993456 4.471770 3.958082 1.826382 2.091902 2.238499 0.982307 0.000000 4.316492 5.158538 4.051958 5.353728 3.330995 3.933123 4.956873 4.078179 3.968152 3.060363 2.177110 5.246864 5.066659 3.151703 4.988718 4.659324 4.766650 4.888429 3.983868 3.345053 3.099109 3.130450 2.976476 3.574521 0.973253 1.541273 0.000000 3.668986 4.921348 3.504356 4.218192 2.798823 3.218318 3.205430 5.002692 3.065054 3.854119 3.361008 3.926059 3.455581 3.467734 3.886145 5.538380 5.293427 2.945411 1.994201 2.821803 3.089035 4.213845 3.582915 4.685199 2.976298 3.262477 2.040817 0.000000 3.808922 5.052404 3.263348 4.395858 3.250291 3.849888 3.422401 4.782162 2.157992 3.325308 2.974405 3.320088 3.042648 2.995774 3.345319 5.449445 5.256752 3.094238 2.250087 1.840485 2.182258 4.595455 4.020403 4.895853 3.023556 3.483666 2.195821 0.981378 0.000000 2.765241 3.978420 2.814848 3.440197 1.822471 2.325505 2.835892 4.367120 3.311698 3.556968 3.131770 3.881515 3.434866 3.021601 3.618968 4.791541 4.457566 2.886431 2.072972 3.221534 3.271238 3.508391 2.760100 3.947501 2.930969 2.933536 2.149131 0.979810 1.563486 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0249,1.6759,.0306;-1.0465,2.4837,-.4468;.325,.7287,-1.0035;1.1672,2.4981,.2225;-.3193,.9567,1.231;-.1727,1.4955,2.018;2.5618,1.2721,1.0633;-2.5767,-.1948,-1.6101;2.1457,-1.8207,-1.19;-1.1355,-1.5954,-1.5645;-1.3707,-1.966,-.6861;3.0032,-.2075,-1.5009;3.215,.0136,-.5703;-.6066,-.8065,-1.3596;2.1676,.2621,-1.6432;-3.1237,.589,-1.4206;-2.477,1.288,-1.2354;3.1443,.5164,1.2371;2.5331,-.193,1.5102;1.6115,-2.5852,-.8873;.7359,-2.443,-1.2848;-2.9385,-.0217,1.3812;-2.0463,.3829,1.4009;-3.2273,.149,.4646;-1.7147,-2.5126,1.0371;-2.2212,-1.6952,1.2376;-.8258,-2.3318,1.3898;1.0093,-1.4733,1.6354;1.2256,-1.8642,.7616;.5125,-.651,1.4429; 0.5447258 0.4376615 0.3463139 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= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59616972570 -1012.59616973 1 1.009308590545e+03 -4.602235069136e+03 1.486434175415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.63D+01 1.21D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.48D+00 1.89D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.33D-02 2.06D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.45D-04 8.88D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.58D-07 4.67D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.58D-10 1.56D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.08D-13 4.71D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.69D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.075 0.194 120.051 0.118 0.565 116.626 113.812 0.283 113.196 1.210 0.675 108.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19447.900S Tue Aug 1 20:12:03 2023 -24.65047 -24.64456 -24.64172 -19.12354 -19.12206 -19.12122 -19.11975 -19.11856 -19.11718 -19.11541 -19.11383 -19.11348 -6.85636 -1.19991 -1.15832 -1.15312 -1.02201 -1.01778 -1.01304 -1.00966 -1.00644 -1.00351 -1.00013 -0.99504 -0.98822 -0.57897 -0.53807 -0.53354 -0.52931 -0.52678 -0.52530 -0.52371 -0.52051 -0.51922 -0.51593 -0.50016 -0.49388 -0.43986 -0.42903 -0.42009 -0.41389 -0.41181 -0.40809 -0.40336 -0.40010 -0.39822 -0.39515 -0.39284 -0.38348 -0.38171 -0.37146 -0.35602 -0.32320 -0.32216 -0.32188 -0.32009 -0.31946 -0.31732 -0.31394 -0.31317 -0.31118 -0.00433 0.02524 0.02768 0.03067 0.06964 0.07428 0.07939 0.08353 0.08987 0.12011 0.12176 0.12232 0.12963 0.13288 0.13511 0.14063 0.14408 0.16244 0.16989 0.17189 0.17592 0.17723 0.17930 0.18933 0.19242 0.19877 0.20342 0.21087 0.21144 0.21465 0.22070 0.22737 0.23252 0.23884 0.24157 0.24298 0.24417 0.24895 0.25373 0.25844 0.25908 0.26686 0.27180 0.27569 0.27945 0.28327 0.28595 0.29284 0.30231 0.30537 0.31847 0.31873 0.32873 0.34535 0.35814 0.36205 0.38381 0.38551 0.40097 0.40904 0.41403 0.42821 0.44889 0.46132 0.46934 0.48316 0.49030 0.49659 0.50741 0.51397 0.51901 0.53170 0.53497 0.54027 0.54859 0.56035 0.56551 0.56923 0.57620 0.59214 0.59605 0.60333 0.60752 0.62429 0.64742 0.65099 0.66274 0.67216 0.67850 0.68840 0.69653 0.71895 0.74517 0.78130 0.93585 0.95415 0.95958 0.96734 0.97302 0.98672 0.99295 0.99655 1.00538 1.01389 1.01982 1.02216 1.03785 1.04393 1.04483 1.05720 1.06664 1.07224 1.07753 1.09410 1.10668 1.11000 1.11911 1.12861 1.13240 1.15241 1.17652 1.19629 1.21263 1.24579 1.26158 1.27165 1.27430 1.28105 1.30424 1.31870 1.32521 1.33067 1.34401 1.35077 1.36053 1.37031 1.37511 1.38205 1.38655 1.39508 1.40369 1.41483 1.42619 1.43163 1.43324 1.44239 1.44719 1.45495 1.46295 1.47546 1.48476 1.48700 1.50732 1.52011 1.53070 1.54036 1.54831 1.57921 1.58415 1.60166 1.62145 1.62473 1.63389 1.65028 1.66002 1.66944 1.67115 1.68784 1.71663 1.72416 1.74599 1.74716 1.75897 1.79090 1.79811 1.81601 1.83104 1.85563 1.98722 2.06949 2.09829 2.12088 2.13123 2.15657 2.17913 2.19489 2.22055 2.22931 2.24453 2.25167 2.26471 2.29128 2.32471 2.33451 2.34889 2.37550 2.40915 2.41366 2.41615 2.45928 2.48232 2.63327 2.64888 2.67476 2.68810 2.69598 2.70255 2.72493 2.73010 2.73719 2.74505 2.75726 2.76596 2.78407 2.78574 2.81603 2.84281 2.86538 3.07455 3.09936 3.10288 3.11193 3.11866 3.12551 3.13134 3.13664 3.13881 3.14683 3.14820 3.15310 3.15870 3.17177 3.17511 3.18923 3.20348 3.20809 3.24596 3.33385 3.34040 3.34589 3.34981 3.37703 3.38185 3.38996 3.41440 3.53775 3.66448 3.67903 3.71957 3.74158 3.76388 3.77281 3.79504 3.80252 3.80933 3.81992 3.83831 3.85123 3.85796 3.87564 3.87875 3.89851 3.91440 3.92458 3.93358 3.94721 3.95235 3.95791 3.97109 3.97223 3.97601 3.99081 4.09638 4.21860 4.23351 4.35572 4.65481 4.65993 5.03481 5.03645 5.04493 5.04686 5.06386 5.06684 5.11273 5.12617 5.18067 5.30563 5.35065 5.36463 5.41172 5.41531 5.44744 5.45279 5.48014 5.50885 5.58780 5.67683 5.68290 5.68663 5.71043 5.73336 5.74893 5.75517 5.80422 6.33994 6.35013 6.39705 6.43295 6.44941 6.46626 6.56112 6.63814 6.66992 14.55753 49.90341 49.90700 49.90909 49.91960 49.92789 49.94191 49.94718 49.96320 49.98183 66.83554 66.85524 66.86368 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 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.983958 -0.446024 -0.487989 -0.446862 -0.821485 0.336980 0.316455 0.358145 0.395419 -0.765746 0.422851 -0.707860 0.387230 0.337358 0.316646 -0.702451 0.322271 -0.690342 0.353325 -0.774706 0.338223 -0.788028 0.395866 0.371782 -0.775774 0.405064 0.338419 -0.867946 0.449372 0.445848 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.983958 -0.446024 -0.487989 -0.446862 -0.484504 -0.005537 -0.003984 -0.022035 -0.020561 -0.041064 -0.020380 -0.032291 0.027274 -1.00000 1.53030252e-01 1.38370639e+00 7.81104796e-01 1.21075354e+02 1.93996687e-01 1.20050554e+02 1.18444325e-01 5.65191762e-01 1.16626375e+02 -10.2731 -0.0009 -0.0007 0.0008 14.1433 16.8630 44.8742 55.6286 63.9184 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4204 55.4662 63.7540 67.3522 71.2708 75.0278 83.7264 85.4801 90.1391 105.1113 119.5274 127.8714 136.2061 144.8089 146.7040 163.0350 169.3513 181.8823 187.8751 190.7343 197.3662 201.5670 208.9576 216.8673 277.3984 329.0041 350.8250 371.0383 382.9372 405.5310 424.8305 430.7815 455.2295 473.2218 487.9340 493.2596 505.9727 511.3504 515.2247 530.4297 538.8735 581.3323 596.7987 605.3251 616.2773 650.9064 672.3479 678.8098 730.3647 742.0338 763.3402 794.3039 850.1037 866.2176 878.0697 888.3592 949.0398 1034.6142 1122.4545 1643.6120 1644.9077 1647.3773 1649.3091 1651.7668 1656.1717 1662.2007 1665.2589 3420.3750 3437.7920 3469.4594 3483.5366 3502.3895 3520.2042 3529.8111 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-0.0049856 0.0274848 -1.2566809 0.1109994 -0.0120003 0.1243597 -0.8991382 0.679729 0.2233797 0.1715886 0.2165147 0.6454136 0.1308209 0.1485389 0.1040443 0.4298434 0.6435616 0.1033343 -0.2560969 0.1123426 0.4784769 -0.1865826 -0.2270917 -0.1543283 0.5787582 120.2766322|-0.9534186|120.0454644|-1.0547765|-1.130674|117.4301865 -0.000058133 0.000068705 -0.000040698 0.000011337 -0.000020711 -0.000018252 0.000035836 -0.000006726 0.000029555 0.000008996 -0.000038150 0.000014080 -0.000002984 -0.000045771 0.000050387 0.000003245 0.000011071 -0.000012263 0.000020228 -0.000009761 -0.000017135 -0.000021559 -0.000003043 0.000021293 0.000001374 0.000004526 0.000008818 0.000041398 0.000025207 0.000015303 -0.000020115 0.000001874 -0.000004898 -0.000041221 -0.000032064 -0.000023492 0.000030092 0.000019697 0.000042892 -0.000029275 -0.000016378 -0.000017357 0.000017841 0.000021971 -0.000004986 0.000002763 -0.000031244 -0.000057148 -0.000005881 0.000022656 -0.000003725 -0.000026583 0.000017193 0.000017400 0.000020550 -0.000003070 0.000002728 -0.000005183 0.000017401 0.000042808 0.000005314 0.000009318 -0.000005406 -0.000003955 -0.000040973 0.000024143 -0.000031746 0.000032315 -0.000041112 0.000004768 0.000003291 0.000013206 -0.000016768 0.000009039 0.000021265 0.000021918 0.000016047 -0.000025600 0.000024482 -0.000013100 -0.000017377 -0.000007940 0.000044456 0.000010615 0.000009085 -0.000045545 -0.000028014 0.000012114 -0.000018229 0.000002969 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-1.1581,.9643;-1.5388,-.9676,1.9471;.4402,-.1153,1.1544;.1146,-2.4034,1.203;-1.0388,-1.0739,-.3798;-1.3896,-1.9226,-.676;1.408,-2.6363,-.3552;-1.5287,2.2766,1.3603;2.931,.8971,-.4642;.1643,2.5416,.3095;-.2485,2.4839,-.5796;3.2529,-.5209,.6846;3.0097,-1.2469,.0734;.2811,1.6161,.5815;2.429,-.3726,1.1728;-2.3336,1.8931,1.7536;-2.0777,.9835,1.9732;2.0965,-2.4713,-1.018;1.701,-1.8003,-1.6051;2.6091,1.5548,-1.1164;1.9563,2.0833,-.6273;-3.0324,.8406,-.8274;-2.4039,.1022,-.6861;-2.9912,1.3182,.0228;-1.0168,2.1844,-2.2247;-1.802,1.7515,-1.8235;-.4429,1.4412,-2.4809;.7634,-.1984,-2.334;1.4113,.4092,-1.9166;.1338,-.4436,-1.6244; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-1.1581,.9643;-1.5388,-.9676,1.9471;.4402,-.1153,1.1544;.1146,-2.4034,1.203;-1.0388,-1.0739,-.3798;-1.3896,-1.9226,-.676;1.408,-2.6363,-.3552;-1.5287,2.2766,1.3603;2.931,.8971,-.4642;.1643,2.5416,.3095;-.2485,2.4839,-.5796;3.2529,-.5209,.6846;3.0097,-1.2469,.0734;.2811,1.6161,.5815;2.429,-.3726,1.1728;-2.3336,1.8931,1.7536;-2.0777,.9835,1.9732;2.0965,-2.4713,-1.018;1.701,-1.8003,-1.6051;2.6091,1.5548,-1.1164;1.9563,2.0833,-.6273;-3.0324,.8406,-.8274;-2.4039,.1022,-.6861;-2.9912,1.3182,.0228;-1.0168,2.1844,-2.2247;-1.802,1.7515,-1.8236;-.4429,1.4412,-2.4809;.7634,-.1984,-2.334;1.4113,.4092,-1.9166;.1338,-.4436,-1.6244; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF3 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1093.9241224486 30 30 30 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) -0.0365834864 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424241 0.000000 1.434082 2.295865 0.000000 1.420504 2.312755 2.311574 0.000000 1.441099 2.382413 2.336724 2.367062 0.000000 2.005289 2.795568 3.156751 2.454439 0.964952 0.000000 2.768678 4.094958 3.093635 2.038384 2.903213 2.905006 0.000000 3.599934 3.296817 3.104897 4.962564 3.807071 4.668977 5.975230 0.000000 4.267727 5.410200 3.138320 4.648068 4.432983 5.163658 3.849133 5.012078 0.000000 3.819987 4.230421 2.801653 5.025249 3.872270 4.828585 5.366435 2.010174 3.310204 0.000000 3.965407 4.467885 3.199605 5.214877 3.650020 4.552929 5.386167 2.333498 3.555368 0.981998 0.000000 3.842280 4.975346 2.880404 3.696179 4.456247 5.036831 2.993273 5.580928 1.853126 4.365656 4.784076 0.000000 3.647066 4.927196 3.008535 3.315843 4.077472 4.513551 2.163158 5.887979 2.211787 4.743895 4.996152 0.979725 0.000000 2.914392 3.442724 1.830705 4.070636 3.146856 4.110427 4.497777 2.078049 2.938082 0.971659 1.543339 3.661837 3.987498 0.000000 3.064566 4.086234 2.005511 3.079217 3.863737 4.516942 2.915658 4.766291 2.131607 3.790354 4.289531 0.969048 1.519881 2.986337 0.000000 3.633316 2.975379 3.476636 4.975603 3.876979 4.621024 6.241948 0.974435 5.798847 2.957264 3.184380 6.178980 6.421339 2.878761 5.306041 0.000000 2.830636 2.024265 2.866625 4.107294 3.293735 3.992137 5.538403 1.532698 5.570933 3.197219 3.480535 5.686756 5.870701 2.810878 4.773936 0.970181 0.000000 3.539865 4.926339 3.607452 2.977506 3.491486 3.545588 0.969854 6.429744 3.514163 5.533994 5.499634 2.835604 1.877333 4.749896 3.052008 6.808544 6.189275 0.000000 3.460162 4.879345 3.470413 3.281101 3.088012 3.229606 1.531974 5.987154 3.176526 4.987910 4.817373 3.047629 2.199127 4.297609 3.206969 6.418749 5.901893 0.975331 0.000000 4.638554 5.740412 3.556707 5.221966 4.556298 5.317527 4.425702 4.876136 0.980582 2.997326 3.052446 2.822515 3.070129 2.882048 2.997928 5.725516 5.642524 4.059802 3.509986 0.000000 4.381856 5.305791 3.210517 5.183857 4.358949 5.219740 4.759142 4.016640 1.543955 2.073359 2.241441 3.191289 3.562483 2.117972 3.081465 4.909999 4.923974 4.573571 4.013000 0.971987 0.000000 3.672528 3.632963 4.110984 4.954673 2.799944 3.218190 5.659349 3.018158 5.974640 3.795359 3.242165 6.606409 6.455631 3.683177 5.941336 2.873604 2.962344 6.108198 5.475749 5.693792 5.145023 0.000000 2.799818 2.970961 3.394610 4.023556 1.827677 2.264709 4.705237 3.111461 5.398267 3.679257 3.213882 5.853737 5.630566 3.332815 5.199768 3.027186 2.820403 5.194869 4.616746 5.236834 4.789484 0.979853 0.000000 3.618878 3.322238 3.887165 4.988837 3.113823 3.681879 5.927356 2.201422 5.957062 3.396486 3.040398 6.542884 6.526310 3.333018 5.793122 1.938667 2.179596 6.428719 5.864468 5.719864 5.048353 0.976078 1.525108 0.000000 4.645709 5.254686 4.339398 5.837508 3.744420 4.405131 5.710835 3.622583 4.510154 2.818695 1.840210 5.832098 5.767828 3.143674 5.473121 4.200657 4.493376 5.729263 4.862964 3.843407 3.376603 2.796540 2.937112 3.114465 0.000000 4.226842 4.656261 4.169076 5.485992 3.263403 3.871204 5.631435 3.238436 4.997927 3.006794 2.120670 6.083370 5.978429 3.184714 5.602846 3.619160 3.883472 5.803427 4.993456 4.471770 3.958082 1.826382 2.091902 2.238499 0.982307 0.000000 4.316492 5.158538 4.051958 5.353728 3.330995 3.933123 4.956873 4.078179 3.968152 3.060363 2.177110 5.246864 5.066659 3.151703 4.988718 4.659324 4.766650 4.888429 3.983868 3.345053 3.099109 3.130450 2.976476 3.574521 0.973253 1.541273 0.000000 3.668986 4.921348 3.504356 4.218192 2.798823 3.218318 3.205430 5.002692 3.065054 3.854119 3.361008 3.926059 3.455581 3.467734 3.886145 5.538380 5.293427 2.945411 1.994201 2.821803 3.089035 4.213845 3.582915 4.685199 2.976298 3.262477 2.040817 0.000000 3.808922 5.052404 3.263348 4.395858 3.250291 3.849888 3.422401 4.782162 2.157992 3.325308 2.974405 3.320088 3.042648 2.995774 3.345319 5.449445 5.256752 3.094238 2.250087 1.840485 2.182258 4.595455 4.020403 4.895853 3.023556 3.483666 2.195821 0.981378 0.000000 2.765241 3.978420 2.814848 3.440197 1.822471 2.325505 2.835892 4.367120 3.311698 3.556968 3.131770 3.881515 3.434866 3.021601 3.618968 4.791541 4.457566 2.886431 2.072972 3.221534 3.271238 3.508391 2.760100 3.947501 2.930969 2.933536 2.149131 0.979810 1.563486 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0249,1.6759,.0306;-1.0465,2.4837,-.4468;.325,.7287,-1.0035;1.1672,2.4981,.2225;-.3193,.9567,1.231;-.1727,1.4955,2.018;2.5618,1.2721,1.0633;-2.5767,-.1948,-1.6101;2.1457,-1.8207,-1.19;-1.1355,-1.5954,-1.5645;-1.3707,-1.966,-.6861;3.0032,-.2075,-1.5009;3.215,.0136,-.5703;-.6066,-.8065,-1.3596;2.1676,.2621,-1.6432;-3.1237,.589,-1.4206;-2.477,1.288,-1.2354;3.1443,.5164,1.2371;2.5331,-.193,1.5102;1.6115,-2.5852,-.8873;.7359,-2.443,-1.2848;-2.9385,-.0217,1.3812;-2.0463,.3829,1.4009;-3.2273,.149,.4646;-1.7147,-2.5126,1.0371;-2.2212,-1.6952,1.2376;-.8258,-2.3318,1.3898;1.0093,-1.4733,1.6354;1.2256,-1.8642,.7616;.5125,-.651,1.4429; 0.5447258 0.4376615 0.3463139 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= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59616972565 -1012.59616973 1 1.009308591640e+03 -4.602235074211e+03 1.486434179396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT232.100S Tue Aug 1 20:12:33 2023 -24.65047 -24.64456 -24.64172 -19.12354 -19.12206 -19.12122 -19.11975 -19.11856 -19.11718 -19.11541 -19.11383 -19.11348 -6.85636 -1.19991 -1.15832 -1.15312 -1.02201 -1.01778 -1.01304 -1.00966 -1.00644 -1.00351 -1.00013 -0.99504 -0.98822 -0.57897 -0.53807 -0.53354 -0.52931 -0.52678 -0.52530 -0.52371 -0.52051 -0.51922 -0.51593 -0.50016 -0.49388 -0.43986 -0.42903 -0.42009 -0.41389 -0.41181 -0.40809 -0.40336 -0.40010 -0.39822 -0.39515 -0.39284 -0.38348 -0.38171 -0.37146 -0.35602 -0.32320 -0.32216 -0.32188 -0.32009 -0.31946 -0.31732 -0.31394 -0.31317 -0.31118 -0.00433 0.02524 0.02768 0.03067 0.06964 0.07428 0.07939 0.08353 0.08987 0.12011 0.12176 0.12232 0.12963 0.13288 0.13511 0.14063 0.14408 0.16244 0.16989 0.17189 0.17592 0.17723 0.17930 0.18933 0.19242 0.19877 0.20342 0.21087 0.21144 0.21465 0.22070 0.22737 0.23252 0.23884 0.24157 0.24298 0.24417 0.24895 0.25373 0.25844 0.25908 0.26686 0.27180 0.27569 0.27945 0.28327 0.28595 0.29284 0.30231 0.30537 0.31847 0.31873 0.32873 0.34535 0.35814 0.36205 0.38381 0.38551 0.40097 0.40904 0.41403 0.42821 0.44889 0.46132 0.46934 0.48316 0.49030 0.49659 0.50741 0.51397 0.51901 0.53170 0.53497 0.54027 0.54859 0.56035 0.56551 0.56923 0.57620 0.59214 0.59605 0.60333 0.60752 0.62429 0.64742 0.65099 0.66274 0.67216 0.67850 0.68840 0.69653 0.71895 0.74517 0.78130 0.93585 0.95415 0.95958 0.96734 0.97302 0.98672 0.99295 0.99655 1.00538 1.01389 1.01982 1.02216 1.03785 1.04393 1.04483 1.05720 1.06664 1.07224 1.07753 1.09410 1.10668 1.11000 1.11911 1.12861 1.13240 1.15241 1.17652 1.19629 1.21263 1.24579 1.26158 1.27165 1.27430 1.28105 1.30424 1.31870 1.32521 1.33067 1.34401 1.35077 1.36053 1.37031 1.37511 1.38205 1.38655 1.39508 1.40369 1.41483 1.42619 1.43163 1.43324 1.44239 1.44719 1.45495 1.46295 1.47546 1.48476 1.48700 1.50732 1.52011 1.53070 1.54036 1.54831 1.57921 1.58415 1.60166 1.62145 1.62473 1.63389 1.65028 1.66002 1.66944 1.67115 1.68784 1.71663 1.72416 1.74599 1.74716 1.75897 1.79090 1.79811 1.81601 1.83104 1.85563 1.98722 2.06949 2.09829 2.12088 2.13123 2.15657 2.17913 2.19489 2.22055 2.22931 2.24453 2.25167 2.26471 2.29128 2.32471 2.33451 2.34889 2.37550 2.40915 2.41366 2.41615 2.45928 2.48232 2.63327 2.64888 2.67476 2.68810 2.69598 2.70255 2.72493 2.73010 2.73719 2.74505 2.75726 2.76596 2.78407 2.78574 2.81603 2.84281 2.86538 3.07455 3.09936 3.10288 3.11193 3.11866 3.12551 3.13134 3.13664 3.13881 3.14683 3.14820 3.15310 3.15870 3.17177 3.17511 3.18923 3.20348 3.20809 3.24596 3.33385 3.34040 3.34589 3.34981 3.37703 3.38185 3.38996 3.41440 3.53775 3.66448 3.67903 3.71957 3.74158 3.76388 3.77281 3.79504 3.80252 3.80933 3.81992 3.83831 3.85123 3.85796 3.87564 3.87875 3.89851 3.91440 3.92458 3.93358 3.94721 3.95235 3.95791 3.97109 3.97223 3.97601 3.99081 4.09638 4.21860 4.23351 4.35572 4.65481 4.65993 5.03481 5.03645 5.04493 5.04686 5.06386 5.06684 5.11273 5.12617 5.18067 5.30563 5.35065 5.36463 5.41172 5.41531 5.44744 5.45279 5.48014 5.50885 5.58780 5.67683 5.68290 5.68663 5.71043 5.73336 5.74893 5.75517 5.80422 6.33994 6.35013 6.39705 6.43295 6.44941 6.46626 6.56112 6.63814 6.66992 14.55753 49.90341 49.90700 49.90909 49.91960 49.92789 49.94191 49.94718 49.96320 49.98183 66.83554 66.85524 66.86368 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 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.983958 -0.446024 -0.487989 -0.446863 -0.821484 0.336980 0.316455 0.358145 0.395419 -0.765747 0.422851 -0.707860 0.387229 0.337358 0.316646 -0.702451 0.322271 -0.690342 0.353325 -0.774705 0.338223 -0.788029 0.395866 0.371782 -0.775774 0.405064 0.338419 -0.867947 0.449373 0.445848 -1.00000 0.3890 3.5170 1.9854 4.0574 -139.3985 -119.3649 -100.2545 1.0368 1.1783 6.1377 -19.7258 0.3077 19.4181 1.0368 1.1783 6.1377 0.1808 55.4616 8.6105 1.6375 10.7287 1.4659 5.0286 33.1953 6.6847 -15.5378 -2716.3416 -1722.4288 -847.2416 18.6979 14.8960 -1.5444 24.0181 -8.3812 26.1648 -679.0655 -683.4596 -400.1622 1.4336 26.5746 3.9234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5961697 RMSD=2.207e-09 Dipole=-0.6239428,-1.4513168,0.2292631 Quadrupole=-8.7056607,4.3516473,4.3540134,10.4557353,5.5393829,6.0922641 PG=C01 [X(B1F3H17O9)] 0 -0.5258104216 -1.1580672438 0.9642615145 0 -1.5387825762 -0.9675755298 1.947145717 0 0.4401909371 -0.115349362 1.1544485067 0 0.1145724722 -2.4033592476 1.2029840858 0 -1.0388423744 -1.0739114531 -0.3797931269 0 -1.3896429296 -1.9226416892 -0.6759834267 0 1.4080108277 -2.6362648507 -0.3551503159 0 -1.5287368142 2.2765793096 1.3603231549 0 2.9309689758 0.8970799663 -0.4642128083 0 0.1643082515 2.5415756714 0.3095252606 0 -0.2485397173 2.4839167287 -0.5796048063 0 3.252933636 -0.5208830035 0.6846112241 0 3.0096676956 -1.246924126 0.0734269506 0 0.2811192351 1.6161126475 0.5815462849 0 2.4290464944 -0.3726275466 1.1727556558 0 -2.3336317982 1.8931268244 1.7535545677 0 -2.0776968702 0.9834604388 1.9732253098 0 2.096490341 -2.4713421997 -1.0180335395 0 1.7010192711 -1.8003249085 -1.6050682601 0 2.6090719439 1.5547696794 -1.1164152713 0 1.9563031141 2.0833489573 -0.6272770697 0 -3.0323523008 0.8405654485 -0.8274346606 0 -2.4038518437 0.102249914 -0.6860534159 0 -2.9911984683 1.3181821203 0.0228109725 0 -1.0168118312 2.1843757062 -2.2247209781 0 -1.8020491524 1.7514883053 -1.8235499836 0 -0.4429353702 1.4412230054 -2.4808696387 0 0.7633605791 -0.1983535496 -2.3339871495 0 1.4112768793 0.4091753469 -1.916594841 0 0.1338241867 -0.4435855121 -1.6243589586 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-1.1581,.9643;-1.5388,-.9676,1.9471;.4402,-.1153,1.1544;.1146,-2.4034,1.203;-1.0388,-1.0739,-.3798;-1.3896,-1.9226,-.676;1.408,-2.6363,-.3552;-1.5287,2.2766,1.3603;2.931,.8971,-.4642;.1643,2.5416,.3095;-.2485,2.4839,-.5796;3.2529,-.5209,.6846;3.0097,-1.2469,.0734;.2811,1.6161,.5815;2.429,-.3726,1.1728;-2.3336,1.8931,1.7536;-2.0777,.9835,1.9732;2.0965,-2.4713,-1.018;1.701,-1.8003,-1.6051;2.6091,1.5548,-1.1164;1.9563,2.0833,-.6273;-3.0324,.8406,-.8274;-2.4039,.1022,-.6861;-2.9912,1.3182,.0228;-1.0168,2.1844,-2.2247;-1.802,1.7515,-1.8236;-.4429,1.4412,-2.4809;.7634,-.1984,-2.334;1.4113,.4092,-1.9166;.1338,-.4436,-1.6244; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF3 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1093.9241224486 30 30 30 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) -0.0365834864 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424241 0.000000 1.434082 2.295865 0.000000 1.420504 2.312755 2.311574 0.000000 1.441099 2.382413 2.336724 2.367062 0.000000 2.005289 2.795568 3.156751 2.454439 0.964952 0.000000 2.768678 4.094958 3.093635 2.038384 2.903213 2.905006 0.000000 3.599934 3.296817 3.104897 4.962564 3.807071 4.668977 5.975230 0.000000 4.267727 5.410200 3.138320 4.648068 4.432983 5.163658 3.849133 5.012078 0.000000 3.819987 4.230421 2.801653 5.025249 3.872270 4.828585 5.366435 2.010174 3.310204 0.000000 3.965407 4.467885 3.199605 5.214877 3.650020 4.552929 5.386167 2.333498 3.555368 0.981998 0.000000 3.842280 4.975346 2.880404 3.696179 4.456247 5.036831 2.993273 5.580928 1.853126 4.365656 4.784076 0.000000 3.647066 4.927196 3.008535 3.315843 4.077472 4.513551 2.163158 5.887979 2.211787 4.743895 4.996152 0.979725 0.000000 2.914392 3.442724 1.830705 4.070636 3.146856 4.110427 4.497777 2.078049 2.938082 0.971659 1.543339 3.661837 3.987498 0.000000 3.064566 4.086234 2.005511 3.079217 3.863737 4.516942 2.915658 4.766291 2.131607 3.790354 4.289531 0.969048 1.519881 2.986337 0.000000 3.633316 2.975379 3.476636 4.975603 3.876979 4.621024 6.241948 0.974435 5.798847 2.957264 3.184380 6.178980 6.421339 2.878761 5.306041 0.000000 2.830636 2.024265 2.866625 4.107294 3.293735 3.992137 5.538403 1.532698 5.570933 3.197219 3.480535 5.686756 5.870701 2.810878 4.773936 0.970181 0.000000 3.539865 4.926339 3.607452 2.977506 3.491486 3.545588 0.969854 6.429744 3.514163 5.533994 5.499634 2.835604 1.877333 4.749896 3.052008 6.808544 6.189275 0.000000 3.460162 4.879345 3.470413 3.281101 3.088012 3.229606 1.531974 5.987154 3.176526 4.987910 4.817373 3.047629 2.199127 4.297609 3.206969 6.418749 5.901893 0.975331 0.000000 4.638554 5.740412 3.556707 5.221966 4.556298 5.317527 4.425702 4.876136 0.980582 2.997326 3.052446 2.822515 3.070129 2.882048 2.997928 5.725516 5.642524 4.059802 3.509986 0.000000 4.381856 5.305791 3.210517 5.183857 4.358949 5.219740 4.759142 4.016640 1.543955 2.073359 2.241441 3.191289 3.562483 2.117972 3.081465 4.909999 4.923974 4.573571 4.013000 0.971987 0.000000 3.672528 3.632963 4.110984 4.954673 2.799944 3.218190 5.659349 3.018158 5.974640 3.795359 3.242165 6.606409 6.455631 3.683177 5.941336 2.873604 2.962344 6.108198 5.475749 5.693792 5.145023 0.000000 2.799818 2.970961 3.394610 4.023556 1.827677 2.264709 4.705237 3.111461 5.398267 3.679257 3.213882 5.853737 5.630566 3.332815 5.199768 3.027186 2.820403 5.194869 4.616746 5.236834 4.789484 0.979853 0.000000 3.618878 3.322238 3.887165 4.988837 3.113823 3.681879 5.927356 2.201422 5.957062 3.396486 3.040398 6.542884 6.526310 3.333018 5.793122 1.938667 2.179596 6.428719 5.864468 5.719864 5.048353 0.976078 1.525108 0.000000 4.645709 5.254686 4.339398 5.837508 3.744420 4.405131 5.710835 3.622583 4.510154 2.818695 1.840210 5.832098 5.767828 3.143674 5.473121 4.200657 4.493376 5.729263 4.862964 3.843407 3.376603 2.796540 2.937112 3.114465 0.000000 4.226842 4.656261 4.169076 5.485992 3.263403 3.871204 5.631435 3.238436 4.997927 3.006794 2.120670 6.083370 5.978429 3.184714 5.602846 3.619160 3.883472 5.803427 4.993456 4.471770 3.958082 1.826382 2.091902 2.238499 0.982307 0.000000 4.316492 5.158538 4.051958 5.353728 3.330995 3.933123 4.956873 4.078179 3.968152 3.060363 2.177110 5.246864 5.066659 3.151703 4.988718 4.659324 4.766650 4.888429 3.983868 3.345053 3.099109 3.130450 2.976476 3.574521 0.973253 1.541273 0.000000 3.668986 4.921348 3.504356 4.218192 2.798823 3.218318 3.205430 5.002692 3.065054 3.854119 3.361008 3.926059 3.455581 3.467734 3.886145 5.538380 5.293427 2.945411 1.994201 2.821803 3.089035 4.213845 3.582915 4.685199 2.976298 3.262477 2.040817 0.000000 3.808922 5.052404 3.263348 4.395858 3.250291 3.849888 3.422401 4.782162 2.157992 3.325308 2.974405 3.320088 3.042648 2.995774 3.345319 5.449445 5.256752 3.094238 2.250087 1.840485 2.182258 4.595455 4.020403 4.895853 3.023556 3.483666 2.195821 0.981378 0.000000 2.765241 3.978420 2.814848 3.440197 1.822471 2.325505 2.835892 4.367120 3.311698 3.556968 3.131770 3.881515 3.434866 3.021601 3.618968 4.791541 4.457566 2.886431 2.072972 3.221534 3.271238 3.508391 2.760100 3.947501 2.930969 2.933536 2.149131 0.979810 1.563486 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0249,1.6759,.0306;-1.0465,2.4837,-.4468;.325,.7287,-1.0035;1.1672,2.4981,.2225;-.3193,.9567,1.231;-.1727,1.4955,2.018;2.5618,1.2721,1.0633;-2.5767,-.1948,-1.6101;2.1457,-1.8207,-1.19;-1.1355,-1.5954,-1.5645;-1.3707,-1.966,-.6861;3.0032,-.2075,-1.5009;3.215,.0136,-.5703;-.6066,-.8065,-1.3596;2.1676,.2621,-1.6432;-3.1237,.589,-1.4206;-2.477,1.288,-1.2354;3.1443,.5164,1.2371;2.5331,-.193,1.5102;1.6115,-2.5852,-.8873;.7359,-2.443,-1.2848;-2.9385,-.0217,1.3812;-2.0463,.3829,1.4009;-3.2273,.149,.4646;-1.7147,-2.5126,1.0371;-2.2212,-1.6952,1.2376;-.8258,-2.3318,1.3898;1.0093,-1.4733,1.6354;1.2256,-1.8642,.7616;.5125,-.651,1.4429; 0.5447258 0.4376615 0.3463139 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= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59616972565 -1012.59616973 1 1.009308591640e+03 -4.602235074211e+03 1.486434179396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT5703.800S Tue Aug 1 20:26:05 2023 -24.65047 -24.64456 -24.64172 -19.12354 -19.12206 -19.12122 -19.11975 -19.11856 -19.11718 -19.11541 -19.11383 -19.11348 -6.85636 -1.19991 -1.15832 -1.15312 -1.02201 -1.01778 -1.01304 -1.00966 -1.00644 -1.00351 -1.00013 -0.99504 -0.98822 -0.57897 -0.53807 -0.53354 -0.52931 -0.52678 -0.52530 -0.52371 -0.52051 -0.51922 -0.51593 -0.50016 -0.49388 -0.43986 -0.42903 -0.42009 -0.41389 -0.41181 -0.40809 -0.40336 -0.40010 -0.39822 -0.39515 -0.39284 -0.38348 -0.38171 -0.37146 -0.35602 -0.32320 -0.32216 -0.32188 -0.32009 -0.31946 -0.31732 -0.31394 -0.31317 -0.31118 -0.00433 0.02524 0.02768 0.03067 0.06964 0.07428 0.07939 0.08353 0.08987 0.12011 0.12176 0.12232 0.12963 0.13288 0.13511 0.14063 0.14408 0.16244 0.16989 0.17189 0.17592 0.17723 0.17930 0.18933 0.19242 0.19877 0.20342 0.21087 0.21144 0.21465 0.22070 0.22737 0.23252 0.23884 0.24157 0.24298 0.24417 0.24895 0.25373 0.25844 0.25908 0.26686 0.27180 0.27569 0.27945 0.28327 0.28595 0.29284 0.30231 0.30537 0.31847 0.31873 0.32873 0.34535 0.35814 0.36205 0.38381 0.38551 0.40097 0.40904 0.41403 0.42821 0.44889 0.46132 0.46934 0.48316 0.49030 0.49659 0.50741 0.51397 0.51901 0.53170 0.53497 0.54027 0.54859 0.56035 0.56551 0.56923 0.57620 0.59214 0.59605 0.60333 0.60752 0.62429 0.64742 0.65099 0.66274 0.67216 0.67850 0.68840 0.69653 0.71895 0.74517 0.78130 0.93585 0.95415 0.95958 0.96734 0.97302 0.98672 0.99295 0.99655 1.00538 1.01389 1.01982 1.02216 1.03785 1.04393 1.04483 1.05720 1.06664 1.07224 1.07753 1.09410 1.10668 1.11000 1.11911 1.12861 1.13240 1.15241 1.17652 1.19629 1.21263 1.24579 1.26158 1.27165 1.27430 1.28105 1.30424 1.31870 1.32521 1.33067 1.34401 1.35077 1.36053 1.37031 1.37511 1.38205 1.38655 1.39508 1.40369 1.41483 1.42619 1.43163 1.43324 1.44239 1.44719 1.45495 1.46295 1.47546 1.48476 1.48700 1.50732 1.52011 1.53070 1.54036 1.54831 1.57921 1.58415 1.60166 1.62145 1.62473 1.63389 1.65028 1.66002 1.66944 1.67115 1.68784 1.71663 1.72416 1.74599 1.74716 1.75897 1.79090 1.79811 1.81601 1.83104 1.85563 1.98722 2.06949 2.09829 2.12088 2.13123 2.15657 2.17913 2.19489 2.22055 2.22931 2.24453 2.25167 2.26471 2.29128 2.32471 2.33451 2.34889 2.37550 2.40915 2.41366 2.41615 2.45928 2.48232 2.63327 2.64888 2.67476 2.68810 2.69598 2.70255 2.72493 2.73010 2.73719 2.74505 2.75726 2.76596 2.78407 2.78574 2.81603 2.84281 2.86538 3.07455 3.09936 3.10288 3.11193 3.11866 3.12551 3.13134 3.13664 3.13881 3.14683 3.14820 3.15310 3.15870 3.17177 3.17511 3.18923 3.20348 3.20809 3.24596 3.33385 3.34040 3.34589 3.34981 3.37703 3.38185 3.38996 3.41440 3.53775 3.66448 3.67903 3.71957 3.74158 3.76388 3.77281 3.79504 3.80252 3.80933 3.81992 3.83831 3.85123 3.85796 3.87564 3.87875 3.89851 3.91440 3.92458 3.93358 3.94721 3.95235 3.95791 3.97109 3.97223 3.97601 3.99081 4.09638 4.21860 4.23351 4.35572 4.65481 4.65993 5.03481 5.03645 5.04493 5.04686 5.06386 5.06684 5.11273 5.12617 5.18067 5.30563 5.35065 5.36463 5.41172 5.41531 5.44744 5.45279 5.48014 5.50885 5.58780 5.67683 5.68290 5.68663 5.71043 5.73336 5.74893 5.75517 5.80422 6.33994 6.35013 6.39705 6.43295 6.44941 6.46626 6.56112 6.63814 6.66992 14.55753 49.90341 49.90700 49.90909 49.91960 49.92789 49.94191 49.94718 49.96320 49.98183 66.83554 66.85524 66.86368 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 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.983958 -0.446024 -0.487989 -0.446863 -0.821484 0.336980 0.316455 0.358145 0.395419 -0.765747 0.422851 -0.707860 0.387229 0.337358 0.316646 -0.702451 0.322271 -0.690342 0.353325 -0.774705 0.338223 -0.788029 0.395866 0.371782 -0.775774 0.405064 0.338419 -0.867947 0.449373 0.445848 -1.00000 0.3890 3.5170 1.9854 4.0574 -139.3985 -119.3649 -100.2545 1.0368 1.1783 6.1377 -19.7258 0.3077 19.4181 1.0368 1.1783 6.1377 0.1808 55.4616 8.6105 1.6375 10.7287 1.4659 5.0286 33.1953 6.6847 -15.5378 -2716.3416 -1722.4288 -847.2416 18.6979 14.8960 -1.5444 24.0181 -8.3812 26.1648 -679.0655 -683.4596 -400.1622 1.4336 26.5746 3.9234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5961697 RMSD=2.207e-09 Dipole=-0.6239428,-1.4513168,0.2292631 Quadrupole=-8.7056607,4.3516473,4.3540134,10.4557353,5.5393829,6.0922641 PG=C01 [X(B1F3H17O9)] 0 -0.5258104216 -1.1580672438 0.9642615145 0 -1.5387825762 -0.9675755298 1.947145717 0 0.4401909371 -0.115349362 1.1544485067 0 0.1145724722 -2.4033592476 1.2029840858 0 -1.0388423744 -1.0739114531 -0.3797931269 0 -1.3896429296 -1.9226416892 -0.6759834267 0 1.4080108277 -2.6362648507 -0.3551503159 0 -1.5287368142 2.2765793096 1.3603231549 0 2.9309689758 0.8970799663 -0.4642128083 0 0.1643082515 2.5415756714 0.3095252606 0 -0.2485397173 2.4839167287 -0.5796048063 0 3.252933636 -0.5208830035 0.6846112241 0 3.0096676956 -1.246924126 0.0734269506 0 0.2811192351 1.6161126475 0.5815462849 0 2.4290464944 -0.3726275466 1.1727556558 0 -2.3336317982 1.8931268244 1.7535545677 0 -2.0776968702 0.9834604388 1.9732253098 0 2.096490341 -2.4713421997 -1.0180335395 0 1.7010192711 -1.8003249085 -1.6050682601 0 2.6090719439 1.5547696794 -1.1164152713 0 1.9563031141 2.0833489573 -0.6272770697 0 -3.0323523008 0.8405654485 -0.8274346606 0 -2.4038518437 0.102249914 -0.6860534159 0 -2.9911984683 1.3181821203 0.0228109725 0 -1.0168118312 2.1843757062 -2.2247209781 0 -1.8020491524 1.7514883053 -1.8235499836 0 -0.4429353702 1.4412230054 -2.4808696387 0 0.7633605791 -0.1983535496 -2.3339871495 0 1.4112768793 0.4091753469 -1.916594841 0 0.1338241867 -0.4435855121 -1.6243589586 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5258,-1.1581,.9643;-1.5388,-.9676,1.9471;.4402,-.1153,1.1544;.1146,-2.4034,1.203;-1.0388,-1.0739,-.3798;-1.3896,-1.9226,-.676;1.408,-2.6363,-.3552;-1.5287,2.2766,1.3603;2.931,.8971,-.4642;.1643,2.5416,.3095;-.2485,2.4839,-.5796;3.2529,-.5209,.6846;3.0097,-1.2469,.0734;.2811,1.6161,.5815;2.429,-.3726,1.1728;-2.3336,1.8931,1.7536;-2.0777,.9835,1.9732;2.0965,-2.4713,-1.018;1.701,-1.8003,-1.6051;2.6091,1.5548,-1.1164;1.9563,2.0833,-.6273;-3.0324,.8406,-.8274;-2.4039,.1022,-.6861;-2.9912,1.3182,.0228;-1.0168,2.1844,-2.2247;-1.802,1.7515,-1.8236;-.4429,1.4412,-2.4809;.7634,-.1984,-2.334;1.4113,.4092,-1.9166;.1338,-.4436,-1.6244; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF3 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 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 738 A 660 A 660 941 738 61 61 1093.9241224486 30 30 30 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) -0.0365834864 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424241 0.000000 1.434082 2.295865 0.000000 1.420504 2.312755 2.311574 0.000000 1.441099 2.382413 2.336724 2.367062 0.000000 2.005289 2.795568 3.156751 2.454439 0.964952 0.000000 2.768678 4.094958 3.093635 2.038384 2.903213 2.905006 0.000000 3.599934 3.296817 3.104897 4.962564 3.807071 4.668977 5.975230 0.000000 4.267727 5.410200 3.138320 4.648068 4.432983 5.163658 3.849133 5.012078 0.000000 3.819987 4.230421 2.801653 5.025249 3.872270 4.828585 5.366435 2.010174 3.310204 0.000000 3.965407 4.467885 3.199605 5.214877 3.650020 4.552929 5.386167 2.333498 3.555368 0.981998 0.000000 3.842280 4.975346 2.880404 3.696179 4.456247 5.036831 2.993273 5.580928 1.853126 4.365656 4.784076 0.000000 3.647066 4.927196 3.008535 3.315843 4.077472 4.513551 2.163158 5.887979 2.211787 4.743895 4.996152 0.979725 0.000000 2.914392 3.442724 1.830705 4.070636 3.146856 4.110427 4.497777 2.078049 2.938082 0.971659 1.543339 3.661837 3.987498 0.000000 3.064566 4.086234 2.005511 3.079217 3.863737 4.516942 2.915658 4.766291 2.131607 3.790354 4.289531 0.969048 1.519881 2.986337 0.000000 3.633316 2.975379 3.476636 4.975603 3.876979 4.621024 6.241948 0.974435 5.798847 2.957264 3.184380 6.178980 6.421339 2.878761 5.306041 0.000000 2.830636 2.024265 2.866625 4.107294 3.293735 3.992137 5.538403 1.532698 5.570933 3.197219 3.480535 5.686756 5.870701 2.810878 4.773936 0.970181 0.000000 3.539865 4.926339 3.607452 2.977506 3.491486 3.545588 0.969854 6.429744 3.514163 5.533994 5.499634 2.835604 1.877333 4.749896 3.052008 6.808544 6.189275 0.000000 3.460162 4.879345 3.470413 3.281101 3.088012 3.229606 1.531974 5.987154 3.176526 4.987910 4.817373 3.047629 2.199127 4.297609 3.206969 6.418749 5.901893 0.975331 0.000000 4.638554 5.740412 3.556707 5.221966 4.556298 5.317527 4.425702 4.876136 0.980582 2.997326 3.052446 2.822515 3.070129 2.882048 2.997928 5.725516 5.642524 4.059802 3.509986 0.000000 4.381856 5.305791 3.210517 5.183857 4.358949 5.219740 4.759142 4.016640 1.543955 2.073359 2.241441 3.191289 3.562483 2.117972 3.081465 4.909999 4.923974 4.573571 4.013000 0.971987 0.000000 3.672528 3.632963 4.110984 4.954673 2.799944 3.218190 5.659349 3.018158 5.974640 3.795359 3.242165 6.606409 6.455631 3.683177 5.941336 2.873604 2.962344 6.108198 5.475749 5.693792 5.145023 0.000000 2.799818 2.970961 3.394610 4.023556 1.827677 2.264709 4.705237 3.111461 5.398267 3.679257 3.213882 5.853737 5.630566 3.332815 5.199768 3.027186 2.820403 5.194869 4.616746 5.236834 4.789484 0.979853 0.000000 3.618878 3.322238 3.887165 4.988837 3.113823 3.681879 5.927356 2.201422 5.957062 3.396486 3.040398 6.542884 6.526310 3.333018 5.793122 1.938667 2.179596 6.428719 5.864468 5.719864 5.048353 0.976078 1.525108 0.000000 4.645709 5.254686 4.339398 5.837508 3.744420 4.405131 5.710835 3.622583 4.510154 2.818695 1.840210 5.832098 5.767828 3.143674 5.473121 4.200657 4.493376 5.729263 4.862964 3.843407 3.376603 2.796540 2.937112 3.114465 0.000000 4.226842 4.656261 4.169076 5.485992 3.263403 3.871204 5.631435 3.238436 4.997927 3.006794 2.120670 6.083370 5.978429 3.184714 5.602846 3.619160 3.883472 5.803427 4.993456 4.471770 3.958082 1.826382 2.091902 2.238499 0.982307 0.000000 4.316492 5.158538 4.051958 5.353728 3.330995 3.933123 4.956873 4.078179 3.968152 3.060363 2.177110 5.246864 5.066659 3.151703 4.988718 4.659324 4.766650 4.888429 3.983868 3.345053 3.099109 3.130450 2.976476 3.574521 0.973253 1.541273 0.000000 3.668986 4.921348 3.504356 4.218192 2.798823 3.218318 3.205430 5.002692 3.065054 3.854119 3.361008 3.926059 3.455581 3.467734 3.886145 5.538380 5.293427 2.945411 1.994201 2.821803 3.089035 4.213845 3.582915 4.685199 2.976298 3.262477 2.040817 0.000000 3.808922 5.052404 3.263348 4.395858 3.250291 3.849888 3.422401 4.782162 2.157992 3.325308 2.974405 3.320088 3.042648 2.995774 3.345319 5.449445 5.256752 3.094238 2.250087 1.840485 2.182258 4.595455 4.020403 4.895853 3.023556 3.483666 2.195821 0.981378 0.000000 2.765241 3.978420 2.814848 3.440197 1.822471 2.325505 2.835892 4.367120 3.311698 3.556968 3.131770 3.881515 3.434866 3.021601 3.618968 4.791541 4.457566 2.886431 2.072972 3.221534 3.271238 3.508391 2.760100 3.947501 2.930969 2.933536 2.149131 0.979810 1.563486 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0249,1.6759,.0306;-1.0465,2.4837,-.4468;.325,.7287,-1.0035;1.1672,2.4981,.2225;-.3193,.9567,1.231;-.1727,1.4955,2.018;2.5618,1.2721,1.0633;-2.5767,-.1948,-1.6101;2.1457,-1.8207,-1.19;-1.1355,-1.5954,-1.5645;-1.3707,-1.966,-.6861;3.0032,-.2075,-1.5009;3.215,.0136,-.5703;-.6066,-.8065,-1.3596;2.1676,.2621,-1.6432;-3.1237,.589,-1.4206;-2.477,1.288,-1.2354;3.1443,.5164,1.2371;2.5331,-.193,1.5102;1.6115,-2.5852,-.8873;.7359,-2.443,-1.2848;-2.9385,-.0217,1.3812;-2.0463,.3829,1.4009;-3.2273,.149,.4646;-1.7147,-2.5126,1.0371;-2.2212,-1.6952,1.2376;-.8258,-2.3318,1.3898;1.0093,-1.4733,1.6354;1.2256,-1.8642,.7616;.5125,-.651,1.4429; 0.5447258 0.4376615 0.3463139 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= 660 RedAO= T EigKep= 3.80D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60261076460 -1012.64291582253 -0.040305057928 -1012.64311515080 -0.000199328277 -1012.64327779211 -0.000162641309 -1012.64328959181 -0.000011799693 -1012.64329059358 -0.000001001776 -1012.64329061932 -0.000000025737 -1012.64329063194 -0.000000012621 -1012.64329063192 0.000000000017 -1012.64329063 9 1.009172332151e+03 -4.602833623788e+03 1.487121867555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.31065 5.31786 5.32842 5.33131 5.33865 5.34357 5.34938 5.36614 5.37270 5.38811 5.40404 5.41157 5.41979 5.42640 5.43799 5.44406 5.44701 5.45306 5.47110 5.47646 5.50070 5.52500 5.54452 5.57734 5.59599 5.59888 5.60608 5.60827 5.61740 5.62399 5.62900 5.63182 5.63475 5.64829 5.65388 5.67716 5.68686 5.69535 5.70072 5.73130 5.73518 5.75492 5.78580 5.79588 5.80952 5.82910 5.84041 5.85325 5.87722 5.89885 5.91040 5.96439 5.98832 6.11079 6.45705 6.50396 6.53874 6.55559 6.58233 6.63168 6.65403 6.66404 6.67253 6.68097 6.70350 6.71698 6.73875 6.77218 6.80769 6.87508 6.88198 6.90248 6.94498 6.97668 6.98489 7.00119 7.01176 7.01401 7.02022 7.03877 7.04318 7.05188 7.06170 7.07212 7.08081 7.08916 7.09329 7.11164 7.11725 7.12456 7.13838 7.16405 7.24669 7.33753 7.38527 7.39967 7.45464 7.46839 7.66409 8.05937 8.08998 14.36032 14.36599 14.36715 14.36901 14.37955 14.38233 14.38415 14.38453 14.38888 14.39143 14.39464 14.39759 14.40090 14.40717 14.42399 14.42988 14.43448 14.44259 14.45103 14.45613 14.45933 14.46739 14.46927 14.49638 14.51582 14.53601 14.60638 14.66612 14.69709 14.70048 14.70690 14.71109 14.71247 14.72000 14.80566 14.83019 15.00397 15.08047 15.08507 15.09088 15.09358 15.09433 15.09627 15.10105 15.10250 16.04495 19.35418 19.37193 19.37618 19.39872 19.40771 19.41517 19.42211 19.43655 19.46132 19.48747 19.52757 19.58025 19.59321 19.64128 19.66074 50.03701 50.04184 50.04821 50.05494 50.06288 50.06993 50.07657 50.08445 50.21064 66.99605 67.07001 67.08037 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 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.228324 -0.510134 -0.468656 -0.520114 -0.933742 0.303340 0.327037 0.372581 0.413734 -0.885402 0.442068 -0.739577 0.392400 0.429531 0.325748 -0.726026 0.335205 -0.707056 0.365213 -0.781246 0.342657 -0.848698 0.471708 0.365496 -0.789398 0.422748 0.345478 -0.977453 0.469928 0.534308 -1.00000 0.3899 3.1641 1.9315 3.7275 -136.3614 -117.6369 -99.1170 0.9856 1.2848 5.9826 -18.6563 0.0682 18.5881 0.9856 1.2848 5.9826 0.0921 50.7571 8.3637 1.5470 9.0589 1.0655 4.8845 31.7991 6.6100 -15.2577 -2658.0400 -1697.9321 -840.0936 17.1285 15.9281 -1.1539 22.8112 -8.3001 25.7864 -670.6621 -669.7695 -396.7958 1.3600 26.5732 3.6887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6432906 RMSD=7.163e-09 Dipole=-0.5694142,-1.3419557,0.1600125 Quadrupole=-8.2799357,4.2314577,4.048478,9.9058844,5.2471531,5.9864708 PG=C01 [X(B1F3H17O9)] 0 -0.5258104216 -1.1580672438 0.9642615145 0 -1.5387825762 -0.9675755298 1.947145717 0 0.4401909371 -0.115349362 1.1544485067 0 0.1145724722 -2.4033592476 1.2029840858 0 -1.0388423744 -1.0739114531 -0.3797931269 0 -1.3896429296 -1.9226416892 -0.6759834267 0 1.4080108277 -2.6362648507 -0.3551503159 0 -1.5287368142 2.2765793096 1.3603231549 0 2.9309689758 0.8970799663 -0.4642128083 0 0.1643082515 2.5415756714 0.3095252606 0 -0.2485397173 2.4839167287 -0.5796048063 0 3.252933636 -0.5208830035 0.6846112241 0 3.0096676956 -1.246924126 0.0734269506 0 0.2811192351 1.6161126475 0.5815462849 0 2.4290464944 -0.3726275466 1.1727556558 0 -2.3336317982 1.8931268244 1.7535545677 0 -2.0776968702 0.9834604388 1.9732253098 0 2.096490341 -2.4713421997 -1.0180335395 0 1.7010192711 -1.8003249085 -1.6050682601 0 2.6090719439 1.5547696794 -1.1164152713 0 1.9563031141 2.0833489573 -0.6272770697 0 -3.0323523008 0.8405654485 -0.8274346606 0 -2.4038518437 0.102249914 -0.6860534159 0 -2.9911984683 1.3181821203 0.0228109725 0 -1.0168118312 2.1843757062 -2.2247209781 0 -1.8020491524 1.7514883053 -1.8235499836 0 -0.4429353702 1.4412230054 -2.4808696387 0 0.7633605791 -0.1983535496 -2.3339871495 0 1.4112768793 0.4091753469 -1.916594841 0 0.1338241867 -0.4435855121 -1.6243589586