Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization acidity/ CONF36 water EM64L-G16RevC.01 31-Jul-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:-1.1911,.6472,-.0796;-1.2719,2.0629,-.0815;-2.4988,.1419,-.2509;-.4234,.2761,-1.2106;-.5842,.1859,1.1403;-1.1108,-.4836,1.6251;2.1442,-1.9087,.804;.3467,3.4311,.3776;2.2464,-.3762,-1.0307;1.9596,2.5619,-2.0007;1.7342,2.9981,-1.1494;-.0423,-2.9758,-1.2786;.4916,-2.7527,-.4864;1.1155,2.2321,-2.3245;-.1095,-2.1392,-1.7501;1.293,3.5914,.4681;1.6075,2.795,.9514;1.2455,-2.1898,1.0032;.7417,-1.3625,1.057;2.9509,.2606,-.883;2.6366,1.073,-1.3369;-1.8562,-1.9181,2.3944;-1.0733,-2.3903,2.695;-2.1011,-2.3668,1.5553;-2.5067,-2.9738,-.0582;-2.8775,-2.1463,-.3827;-1.6319,-3.0246,-.5026;2.0284,1.2056,1.6092;1.1279,.8366,1.5926;2.4348,.8415,.7979; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228489/Gau-9843.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228489/" 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/ CONF36 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 1 1 1 1 5 5 6 7 8 9 10 10 10 11 12 12 12 13 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 6 29 22 18 16 20 11 14 21 16 13 15 27 18 17 28 19 21 30 23 24 25 26 27 29 30 1.4181 1.4123 1.4164 1.4384 0.9801 1.8866 1.7903 0.9626 0.964 0.9611 0.9827 0.9623 1.7651 1.7785 0.9811 0.9626 1.7696 1.7618 0.9833 1.7709 0.97 0.9822 1.8518 0.9625 0.9826 1.771 0.9631 0.9825 0.9734 0.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 11 11 14 13 13 15 8 8 11 7 7 13 9 9 21 6 6 23 24 24 26 17 17 29 1 1 1 1 1 1 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 6 29 29 14 21 21 15 27 27 11 17 17 13 19 19 21 30 30 23 24 24 26 27 27 29 30 30 107.71 106.936 110.2037 108.1387 112.2571 111.378 114.3267 118.3988 127.1942 104.0294 97.8515 100.016 103.6397 98.105 100.1409 95.8914 103.0311 95.5888 108.5368 104.3151 95.574 104.0337 98.2216 94.0655 100.8697 95.8959 104.2012 95.7792 103.0546 103.5806 96.5511 97.1718 103.2454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 10 12 16 10 22 12 5 20 5 10 12 16 10 22 12 5 20 6 11 13 17 21 24 27 29 30 6 11 13 17 21 24 27 29 30 22 16 18 28 20 25 25 28 28 22 16 18 28 20 25 25 28 28 3 1 1 1 1 1 1 7 1 3 1 1 1 1 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.9528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.614 172.066 171.4245 175.0947 172.6448 175.3693 178.1214 171.4441 169.6318 175.6549 176.206 175.3093 183.8282 180.7938 180.1956 167.1435 184.4957 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 2 2 3 3 4 4 1 1 29 29 1 1 6 6 14 14 21 21 11 11 14 14 15 15 27 27 13 13 15 15 8 8 11 11 9 9 21 21 6 6 23 23 1 1 1 1 1 1 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 20 20 20 20 22 22 22 22 5 5 5 5 5 5 22 22 22 22 28 28 28 28 16 16 16 16 20 20 20 20 18 18 18 18 25 25 25 25 28 28 28 28 28 28 28 28 25 25 25 25 6 29 6 29 6 29 23 24 23 24 17 30 17 30 8 17 8 17 9 30 9 30 7 19 7 19 24 26 24 26 29 30 29 30 17 29 17 29 26 27 26 27 126.5938 -56.4305 6.5379 -176.4865 -114.8909 62.0847 142.1715 37.1487 -26.8164 -131.8392 37.6624 -59.835 -148.3857 114.1169 -4.2615 99.1749 -105.4755 -2.0391 104.0873 5.5593 -1.2511 -99.7791 -67.1243 39.249 -168.2227 -61.8494 7.2004 105.5648 -97.9295 0.4349 1.2267 104.9641 -94.9395 8.7979 -111.1315 -14.014 -6.8051 90.3124 -47.4848 57.2447 -149.2204 -44.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1064.2542747171 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= 1.50D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 39 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00255 0.00290 0.00323 0.00400 0.00412 0.00473 0.00671 0.00717 0.00887 0.01151 0.01255 0.01375 0.01606 0.01894 0.02169 0.02688 0.02759 0.03163 0.03539 0.04235 0.04266 0.04867 0.05098 0.05219 0.05503 0.05623 0.05798 0.06178 0.06308 0.06447 0.06543 0.06687 0.06784 0.06835 0.06943 0.07136 0.07367 0.07630 0.07757 0.08137 0.08190 0.08423 0.08759 0.09032 0.09213 0.10493 0.11591 0.12158 0.13032 0.14299 0.14865 0.15504 0.16367 0.21080 0.23841 0.27380 0.27986 0.30060 0.37879 0.40866 0.43434 0.45721 0.48558 0.49485 0.50030 0.50992 0.51035 0.51277 0.51512 0.52520 0.53903 0.54505 0.54920 0.54952 0.55131 0.55157 0.55548 0.57214 0.57965 0.72376 0.94126 1.54464 2.96751 -1.56220151e-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 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 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 2.69755 2.69233 2.73845 2.70111 1.85126 3.52200 3.46734 1.82396 1.83375 1.82576 1.85327 1.83483 3.44039 3.52396 1.85084 1.83522 3.52621 3.47113 1.85738 3.44881 1.84541 1.85726 3.51775 1.82461 1.85620 3.46640 1.83336 1.85320 1.84719 1.85182 1.88360 1.85248 1.95104 1.86823 1.96448 1.93839 1.97233 2.05865 2.24505 1.79616 1.71151 1.61986 1.79590 1.68310 1.59895 1.59348 1.79377 1.64349 2.04958 1.82945 1.57906 1.82197 1.79762 1.64151 1.78973 1.61080 1.82899 1.57407 1.82799 1.80176 1.64209 1.71533 1.80629 3.19468 2.90057 2.84947 2.93144 3.00591 2.91529 2.95759 3.08479 3.00575 2.88330 3.06821 3.05317 3.07829 3.21138 3.22397 3.11868 2.94118 3.23018 2.13298 -0.89146 0.00962 -3.01482 -2.08479 1.17395 2.60190 0.77120 -0.47135 -2.30205 0.47228 -1.24702 -2.59271 1.97117 -0.35418 1.43894 -1.98024 -0.18713 2.19057 0.39088 0.39105 -1.40864 -1.41783 0.39950 -3.01569 -1.19836 0.23531 1.83592 -1.55837 0.04224 0.04098 1.84990 -1.55167 0.25726 -2.12619 -0.47156 -0.29335 1.36128 -0.77152 1.01786 -2.54069 -0.75131 0.00006 -0.00001 -0.00003 -0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00002 0.00001 -0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00000 0.00025 0.00006 -0.00009 -0.00016 -0.00007 0.00010 0.00027 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00029 -0.00028 0.00002 -0.00000 -0.00022 -0.00032 -0.00002 0.00031 0.00000 0.00001 0.00016 0.00000 -0.00002 0.00017 -0.00001 0.00001 -0.00001 -0.00000 -0.00009 -0.00004 0.00001 0.00004 0.00003 0.00005 0.00030 0.00007 -0.00041 0.00005 0.00018 0.00019 0.00002 0.00002 0.00010 0.00009 0.00004 0.00008 0.00003 -0.00015 0.00011 0.00001 -0.00021 -0.00002 0.00015 -0.00024 0.00006 0.00005 0.00014 -0.00003 -0.00015 -0.00032 0.00005 -0.00023 -0.00004 -0.00027 -0.00008 -0.00011 0.00031 0.00013 -0.00011 0.00021 -0.00055 -0.00008 -0.00012 0.00002 -0.00000 0.00021 0.00006 -0.00002 -0.00025 -0.00071 -0.00030 -0.00062 -0.00021 -0.00073 -0.00032 0.00009 0.00009 0.00005 0.00005 0.00032 0.00065 0.00076 0.00110 0.00028 0.00033 0.00008 0.00013 -0.00032 -0.00009 -0.00040 -0.00016 0.00067 0.00049 0.00058 0.00040 0.00009 0.00018 0.00006 0.00014 -0.00011 -0.00010 -0.00021 -0.00020 0.00015 -0.00002 0.00017 -0.00000 0.00000 -0.00001 -0.00015 -0.00015 0.00006 -0.00004 -0.00008 -0.00003 -0.00000 0.00031 0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00014 -0.00035 0.00000 0.00001 -0.00012 -0.00016 -0.00003 0.00037 0.00001 0.00001 0.00006 -0.00000 -0.00001 0.00018 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00006 0.00005 0.00002 0.00002 0.00016 0.00000 -0.00015 0.00001 0.00006 -0.00000 -0.00001 0.00003 -0.00009 0.00014 -0.00001 0.00014 -0.00011 -0.00003 -0.00007 -0.00001 -0.00020 0.00002 0.00001 -0.00021 -0.00004 0.00001 -0.00022 -0.00002 -0.00016 -0.00021 -0.00000 -0.00013 -0.00014 0.00023 -0.00008 0.00011 0.00009 0.00005 0.00008 -0.00002 0.00012 -0.00000 -0.00003 -0.00010 0.00013 0.00010 -0.00001 0.00012 -0.00019 -0.00002 -0.00013 0.00005 -0.00006 -0.00004 -0.00016 -0.00004 0.00003 0.00000 0.00007 -0.00013 0.00010 -0.00024 -0.00001 0.00009 0.00008 0.00009 0.00008 -0.00013 0.00007 -0.00015 0.00005 -0.00024 -0.00028 -0.00015 -0.00019 -0.00000 -0.00002 0.00002 0.00001 0.00016 0.00013 0.00002 -0.00002 -0.00009 -0.00027 -0.00011 -0.00029 -0.00010 -0.00012 -0.00007 -0.00008 0.00031 0.00002 -0.00016 -0.00018 -0.00008 0.00041 0.00031 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00043 -0.00063 0.00002 0.00001 -0.00034 -0.00048 -0.00005 0.00069 0.00002 0.00002 0.00022 -0.00000 -0.00002 0.00035 -0.00002 0.00002 -0.00002 -0.00000 -0.00013 -0.00004 -0.00005 0.00009 0.00006 0.00007 0.00046 0.00007 -0.00056 0.00006 0.00024 0.00019 0.00001 0.00004 0.00001 0.00023 0.00004 0.00022 -0.00008 -0.00019 0.00003 -0.00000 -0.00042 -0.00000 0.00016 -0.00044 0.00003 0.00006 -0.00008 -0.00005 -0.00031 -0.00053 0.00004 -0.00036 -0.00018 -0.00004 -0.00015 -0.00000 0.00040 0.00018 -0.00003 0.00020 -0.00043 -0.00009 -0.00015 -0.00008 0.00013 0.00031 0.00005 0.00010 -0.00044 -0.00073 -0.00043 -0.00056 -0.00027 -0.00077 -0.00047 0.00006 0.00013 0.00006 0.00013 0.00019 0.00075 0.00052 0.00109 0.00037 0.00041 0.00017 0.00021 -0.00046 -0.00002 -0.00055 -0.00011 0.00044 0.00022 0.00043 0.00021 0.00009 0.00016 0.00008 0.00014 0.00005 0.00003 -0.00020 -0.00022 0.00006 -0.00029 0.00006 -0.00030 -0.00010 -0.00013 -0.00021 -0.00023 2.69786 2.69234 2.73829 2.70093 1.85118 3.52242 3.46765 1.82398 1.83374 1.82575 1.85328 1.83481 3.43996 3.52332 1.85086 1.83523 3.52587 3.47065 1.85734 3.44950 1.84542 1.85727 3.51797 1.82461 1.85618 3.46675 1.83334 1.85321 1.84717 1.85182 1.88348 1.85244 1.95098 1.86832 1.96453 1.93845 1.97279 2.05872 2.24449 1.79622 1.71175 1.62005 1.79591 1.68314 1.59895 1.59371 1.79381 1.64371 2.04950 1.82926 1.57909 1.82197 1.79720 1.64150 1.78989 1.61035 1.82902 1.57413 1.82791 1.80171 1.64178 1.71480 1.80633 3.19432 2.90039 2.84942 2.93129 3.00591 2.91568 2.95777 3.08475 3.00595 2.88286 3.06812 3.05302 3.07822 3.21150 3.22428 3.11873 2.94127 3.22974 2.13225 -0.89190 0.00906 -3.01509 -2.08556 1.17348 2.60196 0.77133 -0.47130 -2.30193 0.47247 -1.24627 -2.59219 1.97226 -0.35381 1.43934 -1.98007 -0.18692 2.19011 0.39086 0.39050 -1.40875 -1.41740 0.39972 -3.01526 -1.19814 0.23540 1.83608 -1.55830 0.04238 0.04103 1.84993 -1.55186 0.25704 -2.12613 -0.47185 -0.29329 1.36098 -0.77162 1.01774 -2.54090 -0.75154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000019 0.001130 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.538865e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 9 10 10 10 11 12 12 12 13 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 6 29 22 18 16 20 11 14 21 16 13 15 27 18 17 28 19 21 30 23 24 25 26 27 29 30 1.4275 1.4247 1.4491 1.4294 0.9796 1.8638 1.8348 0.9652 0.9704 0.9661 0.9807 0.971 1.8206 1.8648 0.9794 0.9712 1.866 1.8368 0.9829 1.825 0.9765 0.9828 1.8615 0.9655 0.9823 1.8343 0.9702 0.9807 0.9775 0.9799 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 11 11 14 13 13 15 8 8 11 7 7 13 9 9 21 6 6 23 24 24 26 17 17 29 1 1 1 1 1 1 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 6 29 29 14 21 21 15 27 27 11 17 17 13 19 19 21 30 30 23 24 24 26 27 27 29 30 30 107.9225 106.1391 111.7862 107.0417 112.5561 111.0613 113.0063 117.952 128.6318 102.9125 98.0621 92.8114 102.8974 96.4345 91.6128 91.2996 102.7754 94.1651 117.4323 104.8195 90.4733 104.3911 102.9958 94.0514 102.5442 92.2918 104.7936 90.1876 104.736 103.2331 94.0848 98.2813 103.4927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 10 12 16 10 22 12 5 20 5 10 12 16 10 22 12 5 6 11 13 17 21 24 27 29 30 6 11 13 17 21 24 27 29 22 16 18 28 20 25 25 28 28 22 16 18 28 20 25 25 28 3 1 1 1 1 1 1 7 1 3 1 1 1 1 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 183.0416 -DE/DX = 0.0|-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 = 0.0 166.1906 163.2625 167.9593 172.2261 167.0336 169.4576 176.7452 172.217 165.2008 175.7955 174.9337 176.3733 183.9982 184.7198 178.6869 168.517 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 2 2 3 3 4 4 1 1 29 29 1 1 6 6 14 14 21 21 11 11 14 14 15 15 27 27 13 13 15 15 8 8 11 11 9 9 21 21 6 6 23 1 1 1 1 1 1 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 20 20 20 20 22 22 22 5 5 5 5 5 5 22 22 22 22 28 28 28 28 16 16 16 16 20 20 20 20 18 18 18 18 25 25 25 25 28 28 28 28 28 28 28 28 25 25 25 6 29 6 29 6 29 23 24 23 24 17 30 17 30 8 17 8 17 9 30 9 30 7 19 7 19 24 26 24 26 29 30 29 30 17 29 17 29 26 27 26 122.2107 -51.0771 0.5514 -172.7365 -119.4496 67.2626 149.0781 44.1865 -27.0064 -131.898 27.0594 -71.4493 -148.5515 112.9399 -20.2929 82.445 -113.4594 -10.7216 125.5106 22.3957 22.4056 -80.7093 -81.2357 22.8896 -172.7861 -68.6607 13.4821 105.1902 -89.2882 2.4199 2.3479 105.9917 -88.9039 14.7399 -121.8217 -27.0184 -16.8077 77.9955 -44.2046 58.3193 -145.5705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333943582 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:-1.1911,.6472,-.0796;-1.2719,2.0629,-.0815;-2.4988,.1419,-.2508;-.4233,.2761,-1.2106;-.5842,.1859,1.1403;-1.1108,-.4836,1.6251;2.1442,-1.9087,.804;.3467,3.4311,.3776;2.2464,-.3762,-1.0307;1.9596,2.5619,-2.0007;1.7342,2.9981,-1.1494;-.0423,-2.9758,-1.2786;.4916,-2.7527,-.4864;1.1155,2.2321,-2.3245;-.1095,-2.1392,-1.7501;1.293,3.5914,.4681;1.6075,2.795,.9514;1.2455,-2.1898,1.0032;.7417,-1.3625,1.057;2.9509,.2607,-.883;2.6366,1.073,-1.3369;-1.8562,-1.9181,2.3944;-1.0733,-2.3903,2.695;-2.1011,-2.3668,1.5553;-2.5067,-2.9738,-.0582;-2.8775,-2.1463,-.3827;-1.6319,-3.0246,-.5026;2.0284,1.2056,1.6092;1.1279,.8365,1.5926;2.4348,.8415,.7979; 0.000000 1.418082 0.000000 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49.93586 49.95017 49.97145 49.99185 66.84859 66.86205 66.87829 1-A. 1.9955 3.5572 -1.2467 4.2650 -146.3634 -106.0470 -97.7306 4.5731 6.5270 5.4400 -29.6497 10.6667 18.9831 4.5731 6.5270 5.4400 28.2416 -5.6112 -32.0040 2.6335 -11.3465 6.8775 13.9067 -5.8586 7.7453 11.1485 -3856.3472 -1244.9730 -835.6410 3.6466 44.0049 26.8589 39.8070 42.4154 20.4704 -781.0267 -740.5750 -364.1887 120.3399 8.6890 21.8418 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:-1.2356,.6758,.0305;-1.3189,2.099,.1034;-2.5588,.1657,-.1064;-.5353,.376,-1.2022;-.5499,.1261,1.1577;-1.0903,-.5213,1.6562;2.1771,-1.8288,1.1128;.2312,3.2586,.2569;2.5543,-.6927,-.8727;1.5765,2.0581,-2.0831;1.5198,2.6783,-1.3255;.1392,-2.373,-1.5338;.6675,-2.4101,-.71;.7699,1.526,-1.9887;-.061,-1.4266,-1.6205;1.1678,3.5073,.3074;1.5572,2.7801,.842;1.2641,-2.1221,1.0033;.7309,-1.306,1.0604;3.0803,.1094,-.7565;2.6147,.7869,-1.2953;-1.8286,-2.042,2.3697;-1.0535,-2.5223,2.6873;-2.0099,-2.4184,1.4808;-2.3893,-2.6977,-.2921;-2.6765,-1.7751,-.3792;-1.5151,-2.7037,-.7363;2.0211,1.2023,1.6331;1.1142,.8389,1.6007;2.4627,.7837,.865; 0.000000 1.427481 0.000000 1.424717 2.306344 0.000000 1.449127 2.299497 2.310828 0.000000 1.429368 2.365450 2.373863 2.373141 0.000000 2.024188 3.054427 2.394830 3.046949 0.979644 0.000000 4.369298 5.354227 5.281348 4.192481 3.355501 3.560930 0.000000 2.978864 1.941900 4.181196 3.320584 3.351766 4.241727 5.513643 0.000000 4.129445 4.873206 5.241035 3.285771 3.798517 4.439372 2.318446 4.720773 0.000000 3.779653 3.628454 4.958787 2.839905 4.330887 5.267581 5.067729 2.954081 3.160371 0.000000 3.666146 3.230372 4.943116 3.088542 4.118640 5.093159 5.166279 2.121599 3.555081 0.980710 0.000000 3.692190 4.980479 3.970084 2.849824 3.736852 3.888002 3.384353 5.910169 3.015566 4.690643 5.240680 0.000000 3.700424 4.993938 4.172327 3.074264 3.376714 3.500901 2.437039 5.767100 2.556558 4.761957 5.195816 0.979421 0.000000 2.970152 3.011359 4.058790 1.909038 3.687971 4.575700 4.780558 2.887057 3.058142 0.970952 1.526470 3.975736 4.139815 0.000000 2.919926 4.121232 3.326772 1.910312 3.219986 3.551933 3.555521 5.055869 2.817434 3.877978 4.408652 0.971157 1.525460 3.089289 0.000000 3.724271 2.865035 5.022463 3.870995 3.886615 4.811192 5.490002 0.970377 4.577612 2.825171 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6.866348 4.383935 3.981254 6.203063 4.407380 6.635171 6.086881 3.381992 2.967649 6.204700 6.416974 0.000000 4.161738 5.301267 4.158832 4.878233 3.099559 2.251323 3.660133 6.401269 5.388662 7.117133 7.054797 4.388947 3.810027 6.448131 4.554482 6.852260 6.191650 2.892635 2.703804 5.989482 6.345687 0.965541 0.000000 3.503897 4.773032 3.081847 4.145074 2.951375 2.115561 4.244291 6.224893 5.417516 6.752973 6.805155 3.702469 3.459513 5.943287 3.794736 6.825574 6.336986 3.321884 2.987730 6.107818 6.274393 0.982259 1.543189 0.000000 3.579920 4.930597 2.874402 3.703164 3.668661 3.196882 4.856006 6.530420 5.366312 6.446188 6.726840 2.835619 3.098697 5.540629 2.966767 7.177346 6.846020 3.918755 3.674511 6.165406 6.179788 2.798112 3.269880 1.834342 0.000000 2.872455 4.133378 1.963407 3.144705 3.240217 2.868989 5.077979 5.847872 5.364382 5.973638 6.191652 3.101340 3.419798 5.036338 2.915997 6.569127 6.337631 4.190423 3.728651 6.069082 5.949787 2.889101 3.549120 2.077906 0.970170 0.000000 3.476648 4.879488 3.117591 3.265155 3.539249 3.266107 4.221002 6.291654 4.541262 5.834907 6.206682 1.865989 2.202456 4.967823 2.127691 6.845657 6.480915 3.329897 3.197860 5.388062 5.436183 3.191160 3.459409 2.289469 0.980669 1.529224 0.000000 3.667668 3.781467 5.007576 3.906020 2.827376 3.556950 3.079307 3.053890 3.186571 3.839292 3.344119 5.133574 4.513459 3.845524 4.672526 2.792572 1.825034 3.467177 2.878157 2.833113 3.016684 5.087986 4.943349 5.420498 6.194194 5.914512 5.777135 0.000000 2.830920 3.122488 4.105924 3.285070 1.863763 2.590962 2.912693 2.905307 3.246104 3.907747 3.480006 4.592605 4.011795 3.670792 4.109760 2.965763 2.130818 3.024363 2.244805 3.154971 3.262036 4.189366 4.144528 4.514953 5.325882 5.012242 4.992468 0.977489 0.000000 3.792853 4.075584 5.151820 3.664355 3.097392 3.866916 2.639710 3.387403 2.282009 3.331706 3.045716 4.595419 3.987923 3.400020 4.175226 3.066789 2.192309 3.146394 2.721051 1.861513 2.165566 5.353879 5.158924 5.535125 6.082893 5.874263 5.527125 0.979943 1.537128 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:.2362,-1.3456,-.1698;-.8088,-2.3022,.0049;1.4118,-2.0475,-.5635;-.1593,-.5171,-1.291;.4361,-.5576,1.0059;1.35,-.6143,1.3541;.2986,2.7862,1.2498;-2.6245,-1.8292,.5055;-1.1439,2.5281,-.5469;-2.8936,.1489,-1.6719;-3.216,-.3407,-.8857;1.5166,1.7454,-1.7313;1.3623,2.1155,-.8377;-1.9753,-.1553,-1.7554;.8869,1.0072,-1.7719;-3.3768,-1.2587,.7295;-2.9579,-.5447,1.2594;1.0616,2.2666,.968;.7588,1.3388,1.0034;-2.0673,2.4291,-.2805;-2.4021,1.687,-.8311;3.0991,-.2983,1.8095;3.0562,.5794,2.2098;3.3542,-.1356,.875;3.5068,-.1183,-.9529;2.9482,-.9095,-1.0101;2.9082,.6008,-1.2464;-1.8794,.737,1.984;-1.0528,.2597,1.7733;-1.9488,1.4016,1.2672; 0.6072452 0.3841260 0.3394193 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= 401 401 401 401 401 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= 1.52D-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 7.85079465e-01 1.39951915e+00 -4.90480560e-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 0.003526730 -0.002186603 0.006546778 0.000630530 0.010972850 0.000105162 -0.008584454 -0.005428012 -0.000790949 0.005590810 -0.003654437 -0.007189321 0.004250332 -0.001929807 0.002981333 -0.000688897 0.000832713 -0.001402325 0.003768333 0.000670776 -0.000345742 -0.005061820 -0.000929027 -0.000618484 -0.003663724 -0.004149677 -0.000842203 0.002858558 0.000899711 -0.001163301 -0.000060181 0.001274227 0.001479743 -0.000631158 -0.003333233 -0.000892447 0.001518938 0.000110670 0.002071509 -0.003274017 -0.001422053 -0.001796176 -0.000421858 0.004030998 -0.002356527 0.002084067 0.002584452 -0.000442722 0.000840039 -0.001562661 0.001354346 -0.000403381 -0.002765393 0.000413257 -0.003438491 0.004980823 0.000406905 0.003807049 0.000308415 0.002383483 -0.000387514 0.001943787 -0.001228506 -0.001622767 0.001381725 0.001676579 0.002518519 -0.001398390 0.001869027 -0.000729858 -0.001110283 -0.001763701 -0.001416973 -0.002491710 0.001431801 -0.001884346 0.004315091 -0.001108353 0.001801682 -0.000586110 -0.001076271 0.002597422 0.001352179 0.002294264 -0.005081089 -0.001617638 -0.000371512 0.001557515 -0.001093381 -0.001625646 0.010972850 0.002899395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59257037061 -1012.59257188414 -0.000001513532 -1012.59257185462 0.000000029518 -1012.59257191916 -0.000000064533 -1012.59257191943 -0.000000000274 -1012.59257191949 -0.000000000065 -1012.59257192 6 1.009302140722e+03 -4.588549890173e+03 1.480111736579e+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) PT33987.900S Tue Aug 1 00:54:03 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 1.156631 -0.488051 -0.516336 -0.510898 -1.134171 0.515919 0.318138 0.313665 0.306582 -0.723115 0.409412 -0.687020 0.386386 0.308691 0.303623 -0.718750 0.392526 -0.682408 0.377612 -0.725133 0.417238 -0.720407 0.307675 0.397191 -0.712808 0.306769 0.404767 -0.779560 0.386816 0.389016 -1.00000 -24.64411 -24.64180 -24.63881 -19.12716 -19.12275 -19.12131 -19.11875 -19.11823 -19.11763 -19.11568 -19.11222 -19.10635 -6.85159 -1.19455 -1.15227 -1.14959 -1.02240 -1.01851 -1.01419 -1.00884 -1.00624 -1.00359 -0.99727 -0.99357 -0.98772 -0.57368 -0.53887 -0.53372 -0.53232 -0.52747 -0.52668 -0.52187 -0.52010 -0.51680 -0.51120 -0.49454 -0.49224 -0.43776 -0.42657 -0.42100 -0.41584 -0.41016 -0.40666 -0.40372 -0.40208 -0.39469 -0.39390 -0.39094 -0.38038 -0.37609 -0.36699 -0.34963 -0.32719 -0.32303 -0.32018 -0.31891 -0.31828 -0.31622 -0.31577 -0.31133 -0.31023 -0.00405 0.02444 0.02612 0.03266 0.06411 0.07320 0.08124 0.08223 0.08711 0.11347 0.11887 0.12430 0.12905 0.13551 0.14055 0.14736 0.14840 0.16228 0.16316 0.16711 0.17040 0.17190 0.17852 0.18499 0.18807 0.19539 0.19993 0.20464 0.21039 0.21456 0.22048 0.22730 0.23321 0.23502 0.23772 0.24229 0.25208 0.25359 0.26076 0.26361 0.26450 0.26889 0.27397 0.27900 0.28002 0.28107 0.28880 0.29085 0.30017 0.30447 0.31687 0.32304 0.32357 0.33904 0.34706 0.35304 0.37339 0.38818 0.39899 0.40671 0.42369 0.42657 0.43489 0.44674 0.46329 0.47038 0.48309 0.49926 0.50473 0.51208 0.52917 0.53011 0.54108 0.54468 0.55390 0.55530 0.56541 0.57829 0.57904 0.58830 0.58946 0.60233 0.60999 0.61444 0.61582 0.64118 0.64828 0.65300 0.66191 0.67775 0.68661 0.70453 0.74425 0.80012 0.94779 0.94982 0.96030 0.96970 0.97138 0.98116 0.99418 1.00525 1.00718 1.02089 1.02464 1.03497 1.04354 1.04783 1.05351 1.06010 1.06167 1.06507 1.07439 1.08896 1.09477 1.10164 1.10386 1.11500 1.13274 1.14447 1.15640 1.19735 1.20889 1.24236 1.24598 1.26682 1.26969 1.28440 1.29524 1.31482 1.31738 1.33599 1.34732 1.35127 1.36067 1.36976 1.37637 1.38322 1.38899 1.39416 1.40127 1.41272 1.42184 1.42737 1.42934 1.43419 1.44780 1.46710 1.47260 1.47757 1.48421 1.49996 1.50633 1.51827 1.52155 1.53904 1.54422 1.55235 1.57066 1.58268 1.59900 1.61099 1.62019 1.64044 1.64822 1.69217 1.69864 1.70617 1.71464 1.73444 1.75677 1.76124 1.77502 1.77957 1.78679 1.81009 1.81891 1.84830 2.00571 2.03691 2.05538 2.08105 2.09777 2.12334 2.17379 2.19711 2.21955 2.22322 2.23015 2.28090 2.29916 2.30342 2.30749 2.33216 2.36387 2.38678 2.39111 2.40461 2.42870 2.45661 2.48433 2.58086 2.62011 2.65274 2.65396 2.67358 2.68393 2.69454 2.69891 2.71581 2.72733 2.75154 2.75691 2.77303 2.79998 2.80793 2.83591 2.85962 3.04922 3.08310 3.09023 3.09726 3.10698 3.11473 3.12637 3.13279 3.14011 3.14635 3.15120 3.15430 3.15815 3.16913 3.17581 3.18955 3.21309 3.21971 3.23721 3.31930 3.32679 3.33833 3.34697 3.35399 3.37303 3.37861 3.38627 3.56226 3.67158 3.69059 3.71681 3.73621 3.74436 3.75084 3.76714 3.78626 3.80028 3.81368 3.83480 3.83913 3.85438 3.85673 3.87755 3.90066 3.91440 3.91966 3.92643 3.93127 3.93738 3.94439 3.94693 3.95291 3.97445 3.99489 4.10740 4.21230 4.22028 4.35586 4.65386 4.67023 5.01785 5.03067 5.03432 5.03677 5.05102 5.05882 5.07417 5.08978 5.14859 5.33168 5.34930 5.38275 5.40496 5.41659 5.43096 5.45027 5.46459 5.48071 5.64560 5.67024 5.67517 5.67743 5.68798 5.70298 5.70615 5.71538 5.78659 6.34318 6.34985 6.41191 6.42676 6.44913 6.48753 6.59004 6.63471 6.68235 14.56878 49.89311 49.90116 49.90518 49.91482 49.93223 49.93497 49.94924 49.96504 49.98301 66.84092 66.85609 66.86819 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 1.181556 -0.470802 -0.513612 -0.545806 -1.085047 0.517432 0.316651 0.321371 0.291127 -0.719843 0.377786 -0.653264 0.343519 0.318031 0.304439 -0.726394 0.385155 -0.693287 0.392612 -0.696832 0.394684 -0.700983 0.307646 0.380654 -0.699852 0.310172 0.366577 -0.774502 0.382149 0.388664 -1.00000 9.69408897e-01 1.54063766e+00 5.46161119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4640 3.9159 1.3882 4.8304 -142.5505 -103.5920 -104.6502 3.1110 6.4127 7.7096 -25.6196 13.3389 12.2807 3.1110 6.4127 7.7096 24.3249 3.4935 -1.8692 14.2235 8.9241 11.8886 16.6312 -9.1578 11.5611 11.4663 -3194.1561 -1252.1379 -933.0786 0.2796 49.1606 32.1151 47.1386 31.0073 43.5330 -712.6791 -712.2558 -363.4204 80.1985 17.9613 15.2760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5925719 8.436E-9 2.098E-5 -2.3895945,-6.5829572,8.9725518,-15.2580758,4.8010274,-3.5441085 C01 [X(B1F3H17O9)] 0.702283 -1.6688613 0.5773305 0.000033868 -0.000095525 -0.000056353 -0.000018342 0.000058598 0.000001709 0.000010526 0.000004246 -0.000002000 -0.000009433 0.000007668 0.000023717 -0.000074088 -0.000002337 -0.000030440 0.000030366 -0.000017801 0.000023039 0.000006246 0.000011662 0.000006814 -0.000007119 -0.000002008 0.000004549 -0.000004090 0.000008084 0.000015149 -0.000006403 -0.000004045 0.000016816 -0.000003710 0.000020059 0.000017384 0.000014451 -0.000008666 -0.000007375 0.000011638 0.000008718 0.000015473 0.000015206 0.000003771 -0.000000437 -0.000005654 0.000017608 0.000002818 0.000012339 -0.000020745 -0.000016967 -0.000020012 0.000021753 0.000002212 0.000003115 -0.000045602 0.000001440 -0.000018176 0.000030286 -0.000007164 0.000024741 0.000007355 0.000004366 -0.000006540 0.000012433 -0.000004130 -0.000012659 0.000001853 0.000014332 0.000000201 -0.000006994 -0.000004119 0.000014832 0.000005586 -0.000020323 -0.000018100 -0.000010362 -0.000023827 0.000006266 -0.000003944 -0.000009179 0.000022450 0.000001967 -0.000004276 0.000009610 -0.000016671 0.000030103 -0.000006397 0.000008424 0.000007498 -0.000005132 0.000004630 -0.000000829 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:-1.2356,.6758,.0305;-1.3189,2.099,.1034;-2.5588,.1657,-.1064;-.5353,.376,-1.2022;-.5499,.1261,1.1577;-1.0903,-.5213,1.6562;2.1771,-1.8287,1.1128;.2312,3.2586,.2569;2.5543,-.6927,-.8727;1.5765,2.0581,-2.0831;1.5198,2.6783,-1.3255;.1392,-2.373,-1.5338;.6675,-2.4101,-.71;.7699,1.526,-1.9887;-.061,-1.4266,-1.6205;1.1678,3.5073,.3074;1.5572,2.7801,.842;1.2641,-2.1221,1.0033;.7309,-1.306,1.0604;3.0803,.1094,-.7565;2.6147,.7869,-1.2953;-1.8286,-2.042,2.3697;-1.0535,-2.5223,2.6873;-2.0099,-2.4184,1.4808;-2.3893,-2.6977,-.2921;-2.6765,-1.7751,-.3792;-1.5151,-2.7037,-.7363;2.0211,1.2023,1.6331;1.1142,.8389,1.6007;2.4627,.7837,.865; Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization acidity/ CONF36 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:-1.2356,.6758,.0305;-1.3189,2.099,.1034;-2.5588,.1657,-.1064;-.5353,.376,-1.2022;-.5499,.1261,1.1577;-1.0903,-.5213,1.6562;2.1771,-1.8288,1.1128;.2312,3.2586,.2569;2.5543,-.6927,-.8727;1.5765,2.0581,-2.0831;1.5198,2.6783,-1.3255;.1392,-2.373,-1.5338;.6675,-2.4101,-.71;.7699,1.526,-1.9887;-.061,-1.4266,-1.6205;1.1678,3.5073,.3074;1.5572,2.7801,.842;1.2641,-2.1221,1.0033;.7309,-1.306,1.0604;3.0803,.1094,-.7565;2.6147,.7869,-1.2953;-1.8286,-2.042,2.3697;-1.0535,-2.5223,2.6873;-2.0099,-2.4184,1.4808;-2.3893,-2.6977,-.2921;-2.6765,-1.7751,-.3792;-1.5151,-2.7037,-.7363;2.0211,1.2023,1.6331;1.1142,.8389,1.6007;2.4627,.7837,.865; Optimization acidity/ CONF36 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/CONF36/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 1 1 1 1 5 5 6 7 8 9 10 10 10 11 12 12 12 13 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 6 29 22 18 16 20 11 14 21 16 13 15 27 18 17 28 19 21 30 23 24 25 26 27 29 30 1.4275 1.4247 1.4491 1.4294 0.9796 1.8638 1.8348 0.9652 0.9704 0.9661 0.9807 0.971 1.8206 1.8648 0.9794 0.9712 1.866 1.8368 0.9829 1.825 0.9765 0.9828 1.8615 0.9655 0.9823 1.8343 0.9702 0.9807 0.9775 0.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 11 11 14 13 13 15 8 8 11 7 7 13 9 9 21 6 6 23 24 24 26 17 17 29 1 1 1 1 1 1 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 6 29 29 14 21 21 15 27 27 11 17 17 13 19 19 21 30 30 23 24 24 26 27 27 29 30 30 107.9225 106.1391 111.7862 107.0417 112.5561 111.0613 113.0063 117.952 128.6318 102.9125 98.0621 92.8114 102.8974 96.4345 91.6128 91.2996 102.7754 94.1651 117.4323 104.8195 90.4733 104.3911 102.9958 94.0514 102.5442 92.2918 104.7936 90.1876 104.736 103.2331 94.0848 98.2813 103.4927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 10 12 16 10 22 12 5 20 5 10 12 16 10 22 12 5 20 6 11 13 17 21 24 27 29 30 6 11 13 17 21 24 27 29 30 22 16 18 28 20 25 25 28 28 22 16 18 28 20 25 25 28 28 3 1 1 1 1 1 1 7 1 3 1 1 1 1 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.0416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.1906 163.2625 167.9593 172.2261 167.0336 169.4576 176.7452 172.217 165.2008 175.7955 174.9337 176.3733 183.9982 184.7198 178.6869 168.517 185.0756 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 2 2 3 3 4 4 1 1 29 29 1 1 6 6 14 14 21 21 11 11 14 14 15 15 27 27 13 13 15 15 8 8 11 11 9 9 21 21 6 6 23 23 1 1 1 1 1 1 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 20 20 20 20 22 22 22 22 5 5 5 5 5 5 22 22 22 22 28 28 28 28 16 16 16 16 20 20 20 20 18 18 18 18 25 25 25 25 28 28 28 28 28 28 28 28 25 25 25 25 6 29 6 29 6 29 23 24 23 24 17 30 17 30 8 17 8 17 9 30 9 30 7 19 7 19 24 26 24 26 29 30 29 30 17 29 17 29 26 27 26 27 122.2107 -51.0771 0.5514 -172.7365 -119.4496 67.2626 149.0781 44.1865 -27.0064 -131.898 27.0594 -71.4493 -148.5515 112.9399 -20.2929 82.445 -113.4594 -10.7216 125.5106 22.3957 22.4056 -80.7093 -81.2357 22.8896 -172.7861 -68.6607 13.4821 105.1902 -89.2882 2.4199 2.3479 105.9917 -88.9039 14.7399 -121.8217 -27.0184 -16.8077 77.9955 -44.2046 58.3193 -145.5705 -43.0467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00105 0.00125 0.00185 0.00235 0.00304 0.00330 0.00401 0.00445 0.00573 0.00622 0.00716 0.00752 0.00827 0.00846 0.00882 0.00918 0.00967 0.01046 0.01073 0.01169 0.01212 0.01370 0.01389 0.01502 0.01565 0.01607 0.01665 0.01778 0.01793 0.01798 0.01903 0.01999 0.02044 0.02242 0.02384 0.02434 0.02601 0.02893 0.03442 0.03997 0.04972 0.05327 0.05912 0.06327 0.06539 0.06768 0.06922 0.07872 0.08310 0.08605 0.09327 0.09609 0.12820 0.15486 0.17104 0.20382 0.21127 0.24789 0.26368 0.28869 0.35582 0.39612 0.43735 0.45173 0.45698 0.46143 0.46281 0.46768 0.47161 0.47302 0.47473 0.48805 0.49492 0.49877 0.50030 0.50078 0.52128 0.52511 0.52624 0.85677 0.96360 1.73648 2.04970 Angle between quadratic step and forces= 75.71 degrees. 1 2 3 0.00109488 0.00000295 0.00000000 0.00000073 0.00000036 0.00000036 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 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 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 2.69755 2.69233 2.73845 2.70111 1.85126 3.52200 3.46734 1.82396 1.83375 1.82576 1.85327 1.83483 3.44039 3.52396 1.85084 1.83522 3.52621 3.47113 1.85738 3.44881 1.84541 1.85726 3.51775 1.82461 1.85620 3.46640 1.83336 1.85320 1.84719 1.85182 1.88360 1.85248 1.95104 1.86823 1.96448 1.93839 1.97233 2.05865 2.24505 1.79616 1.71151 1.61986 1.79590 1.68310 1.59895 1.59348 1.79377 1.64349 2.04958 1.82945 1.57906 1.82197 1.79762 1.64151 1.78973 1.61080 1.82899 1.57407 1.82799 1.80176 1.64209 1.71533 1.80629 3.19468 2.90057 2.84947 2.93144 3.00591 2.91529 2.95759 3.08479 3.00575 2.88330 3.06821 3.05317 3.07829 3.21138 3.22397 3.11868 2.94118 3.23018 2.13298 -0.89146 0.00962 -3.01482 -2.08479 1.17395 2.60190 0.77120 -0.47135 -2.30205 0.47228 -1.24702 -2.59271 1.97117 -0.35418 1.43894 -1.98024 -0.18713 2.19057 0.39088 0.39105 -1.40864 -1.41783 0.39950 -3.01569 -1.19836 0.23531 1.83592 -1.55837 0.04224 0.04098 1.84990 -1.55167 0.25726 -2.12619 -0.47156 -0.29335 1.36128 -0.77152 1.01786 -2.54069 -0.75131 0.00006 -0.00001 -0.00003 -0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00002 0.00001 -0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00004 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 0.00052 -0.00009 -0.00036 -0.00012 -0.00001 0.00138 -0.00018 0.00002 0.00007 0.00001 0.00015 -0.00006 -0.00066 -0.00318 0.00003 0.00004 0.00025 -0.00047 -0.00015 0.00224 0.00011 0.00007 0.00048 0.00001 -0.00001 0.00109 -0.00000 0.00002 -0.00002 0.00001 -0.00022 -0.00004 -0.00009 0.00021 0.00009 0.00005 0.00057 0.00095 -0.00171 0.00000 -0.00035 0.00031 0.00006 -0.00037 -0.00035 0.00057 0.00002 0.00169 0.00011 -0.00008 -0.00077 -0.00007 -0.00195 0.00062 0.00028 -0.00076 -0.00003 -0.00036 -0.00026 -0.00005 -0.00140 -0.00150 -0.00001 -0.00070 0.00065 0.00014 -0.00104 0.00026 0.00066 0.00012 -0.00057 0.00002 -0.00042 -0.00009 -0.00057 -0.00071 -0.00001 0.00049 -0.00050 0.00021 -0.00067 -0.00162 0.00007 -0.00134 0.00036 -0.00170 -0.00001 0.00104 0.00123 -0.00062 -0.00043 -0.00056 0.00109 0.00115 0.00281 0.00143 0.00140 0.00111 0.00108 -0.00283 -0.00100 -0.00286 -0.00103 -0.00056 -0.00106 -0.00016 -0.00066 0.00086 0.00047 0.00084 0.00045 0.00065 0.00036 -0.00004 -0.00033 0.00029 -0.00137 0.00024 -0.00142 -0.00073 -0.00084 -0.00094 -0.00105 0.00052 -0.00009 -0.00036 -0.00012 -0.00001 0.00138 -0.00018 0.00002 0.00007 0.00001 0.00015 -0.00006 -0.00066 -0.00318 0.00003 0.00004 0.00025 -0.00047 -0.00015 0.00224 0.00011 0.00007 0.00048 0.00001 -0.00001 0.00109 -0.00000 0.00002 -0.00002 0.00001 -0.00022 -0.00004 -0.00009 0.00021 0.00009 0.00005 0.00057 0.00095 -0.00171 0.00000 -0.00035 0.00031 0.00006 -0.00037 -0.00035 0.00057 0.00002 0.00169 0.00011 -0.00008 -0.00077 -0.00006 -0.00195 0.00062 0.00028 -0.00076 -0.00003 -0.00036 -0.00026 -0.00005 -0.00140 -0.00150 -0.00002 -0.00070 0.00065 0.00014 -0.00104 0.00026 0.00066 0.00012 -0.00057 0.00002 -0.00042 -0.00009 -0.00057 -0.00071 -0.00001 0.00049 -0.00050 0.00021 -0.00067 -0.00162 0.00007 -0.00134 0.00036 -0.00170 -0.00001 0.00104 0.00123 -0.00062 -0.00043 -0.00056 0.00109 0.00115 0.00281 0.00143 0.00140 0.00111 0.00108 -0.00283 -0.00100 -0.00286 -0.00103 -0.00056 -0.00106 -0.00016 -0.00066 0.00086 0.00047 0.00084 0.00045 0.00065 0.00037 -0.00005 -0.00033 0.00029 -0.00137 0.00024 -0.00142 -0.00073 -0.00084 -0.00094 -0.00105 2.69807 2.69223 2.73809 2.70100 1.85124 3.52338 3.46716 1.82398 1.83381 1.82577 1.85343 1.83477 3.43973 3.52078 1.85086 1.83526 3.52646 3.47065 1.85724 3.45105 1.84551 1.85732 3.51823 1.82462 1.85619 3.46749 1.83335 1.85321 1.84717 1.85183 1.88338 1.85243 1.95095 1.86844 1.96456 1.93843 1.97290 2.05960 2.24334 1.79616 1.71115 1.62018 1.79595 1.68273 1.59860 1.59405 1.79378 1.64518 2.04969 1.82937 1.57829 1.82190 1.79567 1.64212 1.79002 1.61004 1.82897 1.57371 1.82772 1.80171 1.64069 1.71383 1.80627 3.19398 2.90122 2.84961 2.93041 3.00617 2.91595 2.95771 3.08422 3.00577 2.88288 3.06812 3.05260 3.07758 3.21137 3.22446 3.11817 2.94138 3.22951 2.13136 -0.89139 0.00829 -3.01446 -2.08649 1.17394 2.60294 0.77243 -0.47197 -2.30248 0.47171 -1.24593 -2.59156 1.97398 -0.35275 1.44034 -1.97913 -0.18605 2.18774 0.38988 0.38819 -1.40968 -1.41839 0.39844 -3.01585 -1.19901 0.23617 1.83638 -1.55753 0.04268 0.04163 1.85027 -1.55171 0.25693 -2.12590 -0.47293 -0.29311 1.35986 -0.77225 1.01702 -2.54163 -0.75235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000019 0.004782 0.001095 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.546347e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.5700493536 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) -0.0355628701 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.427481 0.000000 1.424717 2.306344 0.000000 1.449127 2.299497 2.310828 0.000000 1.429368 2.365450 2.373863 2.373141 0.000000 2.024188 3.054427 2.394830 3.046949 0.979644 0.000000 4.369298 5.354227 5.281348 4.192481 3.355501 3.560930 0.000000 2.978864 1.941900 4.181196 3.320584 3.351766 4.241727 5.513643 0.000000 4.129445 4.873206 5.241035 3.285771 3.798517 4.439372 2.318446 4.720773 0.000000 3.779653 3.628454 4.958787 2.839905 4.330887 5.267581 5.067729 2.954081 3.160371 0.000000 3.666146 3.230372 4.943116 3.088542 4.118640 5.093159 5.166279 2.121599 3.555081 0.980710 0.000000 3.692190 4.980479 3.970084 2.849824 3.736852 3.888002 3.384353 5.910169 3.015566 4.690643 5.240680 0.000000 3.700424 4.993938 4.172327 3.074264 3.376714 3.500901 2.437039 5.767100 2.556558 4.761957 5.195816 0.979421 0.000000 2.970152 3.011359 4.058790 1.909038 3.687971 4.575700 4.780558 2.887057 3.058142 0.970952 1.526470 3.975736 4.139815 0.000000 2.919926 4.121232 3.326772 1.910312 3.219986 3.551933 3.555521 5.055869 2.817434 3.877978 4.408652 0.971157 1.525460 3.089289 0.000000 3.724271 2.865035 5.022463 3.870995 3.886615 4.811192 5.490002 0.970377 4.577612 2.825171 1.864797 6.247042 6.024971 3.058792 5.437862 0.000000 3.589772 3.046497 4.967516 3.786475 3.403438 4.309474 4.658271 1.526273 3.999379 3.012950 2.170202 5.848939 5.489865 3.194669 5.136114 0.982886 0.000000 3.875989 5.029836 4.591269 3.787114 2.892833 2.920945 0.965198 5.529571 2.688359 5.205501 5.341544 2.786601 1.836842 4.743905 3.020565 5.673025 4.913660 0.000000 2.975803 4.087929 3.788041 3.090539 1.923668 2.070613 1.538641 4.661607 2.727220 4.681143 4.710480 2.866798 2.087407 4.161514 2.798025 4.891295 4.174517 0.976547 0.000000 4.423457 4.904117 5.676712 3.652635 4.103918 4.859274 2.840188 4.365960 0.966148 2.796129 3.059044 3.926396 3.488737 2.977047 3.601865 4.041618 3.465236 3.372702 3.289958 0.000000 4.073720 4.376221 5.344637 3.178065 4.058113 4.914253 3.582180 3.768274 1.539926 1.820578 2.185660 4.021231 3.788782 2.104913 3.487850 3.473115 3.107963 3.945873 3.671225 0.982817 0.000000 3.634590 4.748038 3.396772 4.503099 2.793673 1.834836 4.203587 6.066558 5.616361 6.944961 6.866348 4.383935 3.981254 6.203063 4.407380 6.635171 6.086881 3.381992 2.967649 6.204700 6.416974 0.000000 4.161738 5.301267 4.158832 4.878233 3.099559 2.251323 3.660133 6.401269 5.388662 7.117133 7.054797 4.388947 3.810027 6.448131 4.554482 6.852260 6.191650 2.892635 2.703804 5.989482 6.345687 0.965541 0.000000 3.503897 4.773032 3.081847 4.145074 2.951375 2.115561 4.244291 6.224893 5.417516 6.752973 6.805155 3.702469 3.459513 5.943287 3.794736 6.825574 6.336986 3.321884 2.987730 6.107818 6.274393 0.982259 1.543189 0.000000 3.579920 4.930597 2.874402 3.703164 3.668661 3.196882 4.856006 6.530420 5.366312 6.446188 6.726840 2.835619 3.098697 5.540629 2.966767 7.177346 6.846020 3.918755 3.674511 6.165406 6.179788 2.798112 3.269880 1.834342 0.000000 2.872455 4.133378 1.963407 3.144705 3.240217 2.868989 5.077979 5.847872 5.364382 5.973638 6.191652 3.101340 3.419798 5.036338 2.915997 6.569127 6.337631 4.190423 3.728651 6.069082 5.949787 2.889101 3.549120 2.077906 0.970170 0.000000 3.476648 4.879488 3.117591 3.265155 3.539249 3.266107 4.221002 6.291654 4.541262 5.834907 6.206682 1.865989 2.202456 4.967823 2.127691 6.845657 6.480915 3.329897 3.197860 5.388062 5.436183 3.191160 3.459409 2.289469 0.980669 1.529224 0.000000 3.667668 3.781467 5.007576 3.906020 2.827376 3.556950 3.079307 3.053890 3.186571 3.839292 3.344119 5.133574 4.513459 3.845524 4.672526 2.792572 1.825034 3.467177 2.878157 2.833113 3.016684 5.087986 4.943349 5.420498 6.194194 5.914512 5.777135 0.000000 2.830920 3.122488 4.105924 3.285070 1.863763 2.590962 2.912693 2.905307 3.246104 3.907747 3.480006 4.592605 4.011795 3.670792 4.109760 2.965763 2.130818 3.024363 2.244805 3.154971 3.262036 4.189366 4.144528 4.514953 5.325882 5.012242 4.992468 0.977489 0.000000 3.792853 4.075584 5.151820 3.664355 3.097392 3.866916 2.639710 3.387403 2.282009 3.331706 3.045716 4.595419 3.987923 3.400020 4.175226 3.066789 2.192309 3.146394 2.721051 1.861513 2.165566 5.353879 5.158924 5.535125 6.082893 5.874263 5.527125 0.979943 1.537128 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:.2362,-1.3456,-.1698;-.8088,-2.3022,.0049;1.4118,-2.0475,-.5635;-.1593,-.5171,-1.291;.4361,-.5576,1.0059;1.35,-.6143,1.3541;.2986,2.7862,1.2498;-2.6245,-1.8292,.5055;-1.1439,2.5281,-.5469;-2.8936,.1489,-1.6719;-3.216,-.3407,-.8857;1.5166,1.7454,-1.7313;1.3623,2.1155,-.8377;-1.9753,-.1553,-1.7554;.8869,1.0072,-1.7719;-3.3768,-1.2587,.7295;-2.9579,-.5447,1.2594;1.0616,2.2666,.968;.7588,1.3388,1.0034;-2.0673,2.4291,-.2805;-2.4021,1.687,-.8311;3.0991,-.2983,1.8095;3.0562,.5794,2.2098;3.3542,-.1356,.875;3.5068,-.1183,-.9529;2.9482,-.9095,-1.0101;2.9082,.6008,-1.2464;-1.8794,.737,1.984;-1.0528,.2597,1.7733;-1.9488,1.4016,1.2672; 0.6072452 0.3841260 0.3394193 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= 1.52D-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 -1012.59257191954 -1012.59257192 1 1.009302154097e+03 -4.588549923835e+03 1.480111756866e+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= 870000000 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= 4.53D+01 1.37D+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= 2.58D+00 1.87D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.30D-02 1.75D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.35D-04 8.01D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.30D-07 4.04D-05. 62 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.87D-10 1.47D-06. 10 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.65D-13 6.09D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.81D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.137 0.898 118.810 0.862 0.455 118.526 112.139 0.502 112.506 -0.069 1.086 109.678 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9477.900S Tue Aug 1 01:14:23 2023 -24.64411 -24.64180 -24.63881 -19.12716 -19.12275 -19.12131 -19.11875 -19.11823 -19.11763 -19.11568 -19.11222 -19.10635 -6.85159 -1.19455 -1.15227 -1.14959 -1.02240 -1.01851 -1.01419 -1.00884 -1.00624 -1.00359 -0.99727 -0.99357 -0.98772 -0.57368 -0.53887 -0.53372 -0.53232 -0.52747 -0.52668 -0.52187 -0.52010 -0.51680 -0.51120 -0.49454 -0.49224 -0.43776 -0.42657 -0.42100 -0.41584 -0.41016 -0.40666 -0.40372 -0.40208 -0.39469 -0.39390 -0.39094 -0.38038 -0.37609 -0.36699 -0.34963 -0.32719 -0.32303 -0.32018 -0.31891 -0.31828 -0.31622 -0.31577 -0.31133 -0.31023 -0.00405 0.02444 0.02612 0.03266 0.06411 0.07320 0.08124 0.08223 0.08711 0.11347 0.11887 0.12430 0.12905 0.13551 0.14055 0.14736 0.14840 0.16228 0.16316 0.16711 0.17040 0.17190 0.17852 0.18499 0.18807 0.19539 0.19993 0.20464 0.21039 0.21456 0.22048 0.22730 0.23321 0.23502 0.23772 0.24229 0.25208 0.25359 0.26076 0.26361 0.26450 0.26889 0.27397 0.27900 0.28002 0.28107 0.28880 0.29085 0.30017 0.30447 0.31687 0.32304 0.32357 0.33904 0.34706 0.35304 0.37339 0.38818 0.39899 0.40671 0.42369 0.42657 0.43489 0.44674 0.46329 0.47038 0.48309 0.49926 0.50473 0.51208 0.52917 0.53011 0.54108 0.54468 0.55390 0.55530 0.56541 0.57829 0.57904 0.58830 0.58946 0.60233 0.60999 0.61444 0.61582 0.64118 0.64828 0.65300 0.66191 0.67775 0.68661 0.70453 0.74425 0.80012 0.94779 0.94982 0.96030 0.96970 0.97138 0.98116 0.99418 1.00525 1.00718 1.02089 1.02464 1.03497 1.04354 1.04783 1.05351 1.06010 1.06167 1.06507 1.07439 1.08896 1.09477 1.10164 1.10386 1.11500 1.13274 1.14447 1.15640 1.19735 1.20889 1.24236 1.24598 1.26682 1.26969 1.28440 1.29524 1.31482 1.31738 1.33599 1.34732 1.35127 1.36067 1.36976 1.37637 1.38322 1.38899 1.39416 1.40127 1.41272 1.42184 1.42737 1.42934 1.43419 1.44780 1.46710 1.47260 1.47757 1.48421 1.49996 1.50633 1.51827 1.52155 1.53904 1.54422 1.55235 1.57066 1.58268 1.59900 1.61099 1.62019 1.64044 1.64822 1.69217 1.69864 1.70617 1.71464 1.73444 1.75677 1.76124 1.77502 1.77957 1.78679 1.81009 1.81891 1.84830 2.00571 2.03691 2.05538 2.08105 2.09777 2.12334 2.17379 2.19711 2.21955 2.22322 2.23015 2.28090 2.29916 2.30342 2.30749 2.33216 2.36387 2.38678 2.39111 2.40461 2.42870 2.45661 2.48433 2.58086 2.62011 2.65274 2.65396 2.67358 2.68393 2.69454 2.69891 2.71581 2.72733 2.75154 2.75691 2.77303 2.79998 2.80793 2.83591 2.85962 3.04922 3.08310 3.09023 3.09726 3.10698 3.11473 3.12637 3.13279 3.14011 3.14635 3.15120 3.15430 3.15815 3.16913 3.17581 3.18955 3.21309 3.21971 3.23721 3.31930 3.32679 3.33833 3.34697 3.35399 3.37303 3.37861 3.38627 3.56226 3.67158 3.69059 3.71681 3.73621 3.74436 3.75084 3.76714 3.78626 3.80028 3.81368 3.83480 3.83913 3.85438 3.85673 3.87755 3.90066 3.91440 3.91966 3.92643 3.93127 3.93738 3.94439 3.94693 3.95291 3.97445 3.99489 4.10740 4.21230 4.22028 4.35585 4.65385 4.67023 5.01785 5.03067 5.03432 5.03677 5.05102 5.05882 5.07417 5.08978 5.14859 5.33168 5.34930 5.38275 5.40496 5.41659 5.43096 5.45027 5.46459 5.48071 5.64559 5.67024 5.67517 5.67743 5.68798 5.70298 5.70615 5.71538 5.78659 6.34318 6.34985 6.41191 6.42676 6.44913 6.48753 6.59004 6.63471 6.68235 14.56878 49.89311 49.90116 49.90518 49.91482 49.93223 49.93497 49.94924 49.96504 49.98301 66.84092 66.85609 66.86819 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 1.181556 -0.470802 -0.513612 -0.545807 -1.085047 0.517433 0.316651 0.321372 0.291127 -0.719843 0.377786 -0.653264 0.343519 0.318031 0.304440 -0.726394 0.385155 -0.693287 0.392612 -0.696833 0.394684 -0.700983 0.307646 0.380654 -0.699853 0.310172 0.366577 -0.774502 0.382149 0.388664 -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 1.181556 -0.470802 -0.513612 -0.545807 -0.567615 -0.024026 -0.005306 -0.019867 0.015976 -0.011022 -0.012683 -0.023104 -0.003688 -1.00000 9.69409234e-01 1.54063765e+00 5.46161151e-01 1.19136608e+02 8.98293921e-01 1.18809628e+02 8.61727861e-01 4.54988537e-01 1.18525809e+02 -5.9757 -0.0011 -0.0008 0.0002 5.8940 10.2401 27.6208 38.1042 43.6495 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 26.5770 37.6933 43.5606 47.5628 60.5677 69.1263 72.3873 78.9459 80.0419 98.2682 110.9796 120.1312 132.7805 139.4769 146.0119 155.4029 184.8905 185.7143 189.4310 194.5562 207.4220 211.4168 213.4955 218.8184 258.1880 279.1018 320.3525 337.4036 346.4834 355.5645 377.5012 397.1935 407.1134 430.0083 441.0627 486.8044 497.2145 506.0791 510.3766 524.8151 542.9394 556.8885 573.0926 597.1672 611.8623 655.3563 659.5486 671.4664 721.2805 722.5173 729.9473 747.4317 773.7107 823.4687 872.8606 885.1945 929.3889 1060.8340 1243.8672 1615.8151 1630.4009 1649.5876 1655.8845 1660.2790 1662.8547 1664.2328 1672.2298 3410.0555 3427.8665 3441.1829 3476.7824 3491.8332 3495.7063 3520.3354 3524.9175 3557.8235 3601.7446 3707.5195 3718.5014 3726.1311 3731.3366 3813.0216 3822.6703 3831.1300 7.1285 6.3718 5.7897 7.2568 5.6004 7.8473 9.0393 7.5265 7.0877 6.4483 6.6233 6.2762 7.3017 7.2174 8.6169 6.7403 7.4191 8.0246 7.5733 7.9842 6.3607 7.3829 5.8655 6.3298 1.1671 1.1675 1.6118 2.0578 1.2171 1.9658 1.2283 1.3062 1.0843 1.0782 1.0787 2.2964 2.0286 2.3809 6.7203 1.1014 1.1393 1.1173 1.0403 1.0454 1.0583 1.0454 1.0688 1.0644 1.0371 1.0581 3.4260 1.3524 1.0422 1.0522 1.1396 5.0240 6.1226 11.5062 1.2036 1.0751 1.0737 1.0725 1.0768 1.0743 1.0752 1.0740 1.0677 1.0626 1.0645 1.0639 1.0660 1.0652 1.0623 1.0630 1.0635 1.0683 1.0623 1.0664 1.0660 1.0663 1.0670 1.0667 1.0671 1.0690 0.0030 0.0053 0.0065 0.0097 0.0121 0.0221 0.0279 0.0276 0.0268 0.0367 0.0481 0.0534 0.0758 0.0827 0.1082 0.0959 0.1494 0.1631 0.1601 0.1781 0.1612 0.1944 0.1575 0.1786 0.0458 0.0536 0.0975 0.1380 0.0861 0.1464 0.1031 0.1214 0.1059 0.1175 0.1236 0.3206 0.2955 0.3593 1.0314 0.1787 0.1979 0.2042 0.2013 0.2197 0.2334 0.2645 0.2739 0.2827 0.3179 0.3254 1.0755 0.4452 0.3676 0.4204 0.5115 2.3194 3.1159 7.6292 1.0972 1.6538 1.6816 1.7195 1.7395 1.7448 1.7517 1.7527 1.7592 7.2805 7.3695 7.4228 7.5918 7.6524 7.6482 7.7615 7.7853 7.9676 8.1194 8.6369 8.6847 8.7222 8.7530 9.1379 9.1875 9.2442 1.3010 11.6426 3.0445 0.4945 4.9072 12.2407 1.3888 1.0310 16.1956 6.6013 5.2974 28.0940 8.9616 3.4531 33.8634 29.2978 15.2701 11.6936 79.6932 6.8180 29.6919 183.9227 29.7536 13.0715 198.3949 247.2059 118.8275 22.7647 45.3596 63.5388 90.0744 184.2344 59.2813 3.5297 15.0009 109.5260 60.4007 32.1060 17.9179 50.7431 140.8090 89.2431 115.5021 173.5796 420.2665 316.6606 192.6716 236.2878 335.6484 551.0788 259.3464 271.8141 309.1962 94.3622 44.7773 489.5002 630.8734 758.9195 183.7959 244.9060 130.7546 208.3289 171.5503 186.8138 85.8243 119.7017 96.9728 20.8102 508.1049 1838.1482 1626.8639 804.1942 1662.6750 119.3420 322.7860 325.8709 977.3776 475.3674 70.1828 508.2274 488.3806 173.7687 138.6646 141.6942 -0.01 0.08 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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/ CONF36 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 1086.5700493536 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) -0.0355628701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427481 0.000000 1.424717 2.306344 0.000000 1.449127 2.299497 2.310828 0.000000 1.429368 2.365450 2.373863 2.373141 0.000000 2.024188 3.054427 2.394830 3.046949 0.979644 0.000000 4.369298 5.354227 5.281348 4.192481 3.355501 3.560930 0.000000 2.978864 1.941900 4.181196 3.320584 3.351766 4.241727 5.513643 0.000000 4.129445 4.873206 5.241035 3.285771 3.798517 4.439372 2.318446 4.720773 0.000000 3.779653 3.628454 4.958787 2.839905 4.330887 5.267581 5.067729 2.954081 3.160371 0.000000 3.666146 3.230372 4.943116 3.088542 4.118640 5.093159 5.166279 2.121599 3.555081 0.980710 0.000000 3.692190 4.980479 3.970084 2.849824 3.736852 3.888002 3.384353 5.910169 3.015566 4.690643 5.240680 0.000000 3.700424 4.993938 4.172327 3.074264 3.376714 3.500901 2.437039 5.767100 2.556558 4.761957 5.195816 0.979421 0.000000 2.970152 3.011359 4.058790 1.909038 3.687971 4.575700 4.780558 2.887057 3.058142 0.970952 1.526470 3.975736 4.139815 0.000000 2.919926 4.121232 3.326772 1.910312 3.219986 3.551933 3.555521 5.055869 2.817434 3.877978 4.408652 0.971157 1.525460 3.089289 0.000000 3.724271 2.865035 5.022463 3.870995 3.886615 4.811192 5.490002 0.970377 4.577612 2.825171 1.864797 6.247042 6.024971 3.058792 5.437862 0.000000 3.589772 3.046497 4.967516 3.786475 3.403438 4.309474 4.658271 1.526273 3.999379 3.012950 2.170202 5.848939 5.489865 3.194669 5.136114 0.982886 0.000000 3.875989 5.029836 4.591269 3.787114 2.892833 2.920945 0.965198 5.529571 2.688359 5.205501 5.341544 2.786601 1.836842 4.743905 3.020565 5.673025 4.913660 0.000000 2.975803 4.087929 3.788041 3.090539 1.923668 2.070613 1.538641 4.661607 2.727220 4.681143 4.710480 2.866798 2.087407 4.161514 2.798025 4.891295 4.174517 0.976547 0.000000 4.423457 4.904117 5.676712 3.652635 4.103918 4.859274 2.840188 4.365960 0.966148 2.796129 3.059044 3.926396 3.488737 2.977047 3.601865 4.041618 3.465236 3.372702 3.289958 0.000000 4.073720 4.376221 5.344637 3.178065 4.058113 4.914253 3.582180 3.768274 1.539926 1.820578 2.185660 4.021231 3.788782 2.104913 3.487850 3.473115 3.107963 3.945873 3.671225 0.982817 0.000000 3.634590 4.748038 3.396772 4.503099 2.793673 1.834836 4.203587 6.066558 5.616361 6.944961 6.866348 4.383935 3.981254 6.203063 4.407380 6.635171 6.086881 3.381992 2.967649 6.204700 6.416974 0.000000 4.161738 5.301267 4.158832 4.878233 3.099559 2.251323 3.660133 6.401269 5.388662 7.117133 7.054797 4.388947 3.810027 6.448131 4.554482 6.852260 6.191650 2.892635 2.703804 5.989482 6.345687 0.965541 0.000000 3.503897 4.773032 3.081847 4.145074 2.951375 2.115561 4.244291 6.224893 5.417516 6.752973 6.805155 3.702469 3.459513 5.943287 3.794736 6.825574 6.336986 3.321884 2.987730 6.107818 6.274393 0.982259 1.543189 0.000000 3.579920 4.930597 2.874402 3.703164 3.668661 3.196882 4.856006 6.530420 5.366312 6.446188 6.726840 2.835619 3.098697 5.540629 2.966767 7.177346 6.846020 3.918755 3.674511 6.165406 6.179788 2.798112 3.269880 1.834342 0.000000 2.872455 4.133378 1.963407 3.144705 3.240217 2.868989 5.077979 5.847872 5.364382 5.973638 6.191652 3.101340 3.419798 5.036338 2.915997 6.569127 6.337631 4.190423 3.728651 6.069082 5.949787 2.889101 3.549120 2.077906 0.970170 0.000000 3.476648 4.879488 3.117591 3.265155 3.539249 3.266107 4.221002 6.291654 4.541262 5.834907 6.206682 1.865989 2.202456 4.967823 2.127691 6.845657 6.480915 3.329897 3.197860 5.388062 5.436183 3.191160 3.459409 2.289469 0.980669 1.529224 0.000000 3.667668 3.781467 5.007576 3.906020 2.827376 3.556950 3.079307 3.053890 3.186571 3.839292 3.344119 5.133574 4.513459 3.845524 4.672526 2.792572 1.825034 3.467177 2.878157 2.833113 3.016684 5.087986 4.943349 5.420498 6.194194 5.914512 5.777135 0.000000 2.830920 3.122488 4.105924 3.285070 1.863763 2.590962 2.912693 2.905307 3.246104 3.907747 3.480006 4.592605 4.011795 3.670792 4.109760 2.965763 2.130818 3.024363 2.244805 3.154971 3.262036 4.189366 4.144528 4.514953 5.325882 5.012242 4.992468 0.977489 0.000000 3.792853 4.075584 5.151820 3.664355 3.097392 3.866916 2.639710 3.387403 2.282009 3.331706 3.045716 4.595419 3.987923 3.400020 4.175226 3.066789 2.192309 3.146394 2.721051 1.861513 2.165566 5.353879 5.158924 5.535125 6.082893 5.874263 5.527125 0.979943 1.537128 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:.2362,-1.3456,-.1698;-.8088,-2.3022,.0049;1.4118,-2.0475,-.5635;-.1593,-.5171,-1.291;.4361,-.5576,1.0059;1.35,-.6143,1.3541;.2986,2.7862,1.2498;-2.6245,-1.8292,.5055;-1.1439,2.5281,-.5469;-2.8936,.1489,-1.6719;-3.216,-.3407,-.8857;1.5166,1.7454,-1.7313;1.3623,2.1155,-.8377;-1.9753,-.1553,-1.7554;.8869,1.0072,-1.7719;-3.3768,-1.2587,.7295;-2.9579,-.5447,1.2594;1.0616,2.2666,.968;.7588,1.3388,1.0034;-2.0673,2.4291,-.2805;-2.4021,1.687,-.8311;3.0991,-.2983,1.8095;3.0562,.5794,2.2098;3.3542,-.1356,.875;3.5068,-.1183,-.9529;2.9482,-.9095,-1.0101;2.9082,.6008,-1.2464;-1.8794,.737,1.984;-1.0528,.2597,1.7733;-1.9488,1.4016,1.2672; 0.6072452 0.3841260 0.3394193 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= 1.52D-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 -1012.59257191950 -1012.59257192 1 1.009302135362e+03 -4.588549917517e+03 1.480111769283e+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. PT171.100S Tue Aug 1 01:14:48 2023 -24.64411 -24.64180 -24.63881 -19.12716 -19.12275 -19.12131 -19.11875 -19.11823 -19.11763 -19.11568 -19.11222 -19.10635 -6.85159 -1.19455 -1.15227 -1.14959 -1.02240 -1.01851 -1.01419 -1.00884 -1.00624 -1.00359 -0.99727 -0.99357 -0.98772 -0.57368 -0.53887 -0.53372 -0.53232 -0.52747 -0.52668 -0.52187 -0.52010 -0.51680 -0.51120 -0.49454 -0.49224 -0.43776 -0.42657 -0.42100 -0.41584 -0.41016 -0.40666 -0.40372 -0.40208 -0.39469 -0.39390 -0.39094 -0.38038 -0.37609 -0.36699 -0.34963 -0.32719 -0.32303 -0.32018 -0.31891 -0.31828 -0.31622 -0.31577 -0.31133 -0.31023 -0.00405 0.02444 0.02612 0.03266 0.06411 0.07320 0.08124 0.08223 0.08711 0.11347 0.11887 0.12430 0.12905 0.13551 0.14055 0.14736 0.14840 0.16228 0.16316 0.16711 0.17040 0.17190 0.17852 0.18499 0.18807 0.19539 0.19993 0.20464 0.21039 0.21456 0.22048 0.22730 0.23321 0.23502 0.23772 0.24229 0.25208 0.25359 0.26076 0.26361 0.26450 0.26889 0.27397 0.27900 0.28002 0.28107 0.28880 0.29085 0.30017 0.30447 0.31687 0.32304 0.32357 0.33904 0.34706 0.35304 0.37339 0.38818 0.39899 0.40671 0.42369 0.42657 0.43489 0.44674 0.46329 0.47038 0.48309 0.49926 0.50473 0.51208 0.52917 0.53011 0.54108 0.54468 0.55390 0.55530 0.56541 0.57829 0.57904 0.58830 0.58946 0.60233 0.60999 0.61444 0.61582 0.64118 0.64828 0.65300 0.66191 0.67775 0.68661 0.70453 0.74425 0.80012 0.94779 0.94982 0.96030 0.96970 0.97138 0.98116 0.99418 1.00525 1.00718 1.02089 1.02464 1.03497 1.04354 1.04783 1.05351 1.06010 1.06167 1.06507 1.07439 1.08896 1.09477 1.10164 1.10386 1.11500 1.13274 1.14447 1.15640 1.19735 1.20889 1.24236 1.24598 1.26682 1.26969 1.28440 1.29524 1.31482 1.31738 1.33599 1.34732 1.35127 1.36067 1.36976 1.37637 1.38322 1.38899 1.39416 1.40127 1.41272 1.42184 1.42737 1.42934 1.43419 1.44780 1.46710 1.47260 1.47757 1.48421 1.49996 1.50633 1.51827 1.52155 1.53904 1.54422 1.55235 1.57066 1.58268 1.59900 1.61099 1.62019 1.64044 1.64822 1.69217 1.69864 1.70617 1.71464 1.73444 1.75677 1.76124 1.77502 1.77957 1.78679 1.81009 1.81891 1.84830 2.00571 2.03691 2.05538 2.08105 2.09777 2.12334 2.17379 2.19711 2.21955 2.22322 2.23015 2.28090 2.29916 2.30342 2.30749 2.33216 2.36387 2.38678 2.39111 2.40461 2.42870 2.45661 2.48433 2.58086 2.62011 2.65274 2.65396 2.67358 2.68393 2.69454 2.69891 2.71581 2.72733 2.75154 2.75691 2.77303 2.79998 2.80793 2.83591 2.85962 3.04922 3.08310 3.09023 3.09726 3.10698 3.11473 3.12637 3.13279 3.14011 3.14635 3.15120 3.15430 3.15815 3.16913 3.17581 3.18955 3.21309 3.21971 3.23721 3.31930 3.32679 3.33833 3.34697 3.35399 3.37303 3.37861 3.38627 3.56226 3.67158 3.69059 3.71681 3.73621 3.74436 3.75084 3.76714 3.78626 3.80028 3.81368 3.83480 3.83913 3.85438 3.85673 3.87755 3.90066 3.91440 3.91966 3.92643 3.93127 3.93738 3.94439 3.94693 3.95291 3.97445 3.99489 4.10740 4.21230 4.22028 4.35586 4.65386 4.67023 5.01785 5.03067 5.03432 5.03677 5.05102 5.05882 5.07417 5.08978 5.14859 5.33168 5.34930 5.38275 5.40496 5.41659 5.43096 5.45027 5.46459 5.48071 5.64560 5.67024 5.67517 5.67743 5.68798 5.70298 5.70615 5.71538 5.78659 6.34318 6.34985 6.41191 6.42676 6.44913 6.48753 6.59004 6.63471 6.68235 14.56878 49.89311 49.90116 49.90518 49.91482 49.93223 49.93497 49.94924 49.96504 49.98301 66.84092 66.85609 66.86819 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 1.181555 -0.470802 -0.513612 -0.545806 -1.085047 0.517432 0.316652 0.321371 0.291126 -0.719844 0.377786 -0.653264 0.343519 0.318031 0.304439 -0.726394 0.385155 -0.693288 0.392612 -0.696832 0.394684 -0.700983 0.307646 0.380654 -0.699852 0.310172 0.366577 -0.774502 0.382149 0.388664 -1.00000 2.4640 3.9159 1.3882 4.8304 -142.5505 -103.5920 -104.6502 3.1110 6.4127 7.7096 -25.6196 13.3389 12.2807 3.1110 6.4127 7.7096 24.3249 3.4935 -1.8692 14.2235 8.9241 11.8886 16.6312 -9.1578 11.5611 11.4663 -3194.1561 -1252.1379 -933.0786 0.2796 49.1606 32.1151 47.1386 31.0074 43.5331 -712.6791 -712.2558 -363.4204 80.1985 17.9613 15.2760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-201 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5925719 RMSD=3.541e-09 Dipole=0.7022833,-1.6688611,0.5773306 Quadrupole=-2.3895933,-6.5829561,8.9725495,-15.2580757,4.8010289,-3.5441068 PG=C01 [X(B1F3H17O9)] 0 -1.2356194628 0.6758315845 0.0304660434 0 -1.318873991 2.0990144922 0.1034169124 0 -2.5588170345 0.1656857856 -0.1063526933 0 -0.5352677906 0.3759582897 -1.2022351767 0 -0.5498598406 0.1260653698 1.1576675046 0 -1.0902844005 -0.5213037988 1.6562216907 0 2.1770560624 -1.8287497386 1.1128150277 0 0.2312030092 3.2586186996 0.2568980417 0 2.5543423289 -0.6926816693 -0.8726808953 0 1.5765124897 2.0580897511 -2.0830740319 0 1.519794814 2.6782658519 -1.3254746164 0 0.1391576442 -2.3729879744 -1.5338092708 0 0.6675363917 -2.4100858181 -0.7099732692 0 0.7698676598 1.5259529518 -1.988721076 0 -0.0609873366 -1.4266437324 -1.6205345835 0 1.1678244781 3.5072522629 0.3074262933 0 1.5571791599 2.7801450556 0.8420121469 0 1.2640695608 -2.1221130238 1.0032712193 0 0.7309061871 -1.305951585 1.0603763498 0 3.0802588884 0.1094160168 -0.756517271 0 2.614744014 0.7868956679 -1.2952630864 0 -1.8285507538 -2.0420013437 2.3697098079 0 -1.0534935865 -2.5222747269 2.6873457971 0 -2.0099377203 -2.4184193402 1.4807552212 0 -2.389348697 -2.6977004292 -0.2920558879 0 -2.6764770583 -1.7751019779 -0.3792339924 0 -1.5151059811 -2.7036649658 -0.7363254076 0 2.0210900399 1.2022711149 1.6331187726 0 1.114243625 0.8388647353 1.6007123665 0 2.462720141 0.7837259712 0.8649583226 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:-1.2356,.6758,.0305;-1.3189,2.099,.1034;-2.5588,.1657,-.1064;-.5353,.376,-1.2022;-.5499,.1261,1.1577;-1.0903,-.5213,1.6562;2.1771,-1.8288,1.1128;.2312,3.2586,.2569;2.5543,-.6927,-.8727;1.5765,2.0581,-2.0831;1.5198,2.6783,-1.3255;.1392,-2.373,-1.5338;.6675,-2.4101,-.71;.7699,1.526,-1.9887;-.061,-1.4266,-1.6205;1.1678,3.5073,.3074;1.5572,2.7801,.842;1.2641,-2.1221,1.0033;.7309,-1.306,1.0604;3.0803,.1094,-.7565;2.6147,.7869,-1.2953;-1.8286,-2.042,2.3697;-1.0535,-2.5223,2.6873;-2.0099,-2.4184,1.4808;-2.3893,-2.6977,-.2921;-2.6765,-1.7751,-.3792;-1.5151,-2.7037,-.7363;2.0211,1.2023,1.6331;1.1142,.8389,1.6007;2.4627,.7837,.865; 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/ CONF36 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 1086.5700493536 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) -0.0355628701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427481 0.000000 1.424717 2.306344 0.000000 1.449127 2.299497 2.310828 0.000000 1.429368 2.365450 2.373863 2.373141 0.000000 2.024188 3.054427 2.394830 3.046949 0.979644 0.000000 4.369298 5.354227 5.281348 4.192481 3.355501 3.560930 0.000000 2.978864 1.941900 4.181196 3.320584 3.351766 4.241727 5.513643 0.000000 4.129445 4.873206 5.241035 3.285771 3.798517 4.439372 2.318446 4.720773 0.000000 3.779653 3.628454 4.958787 2.839905 4.330887 5.267581 5.067729 2.954081 3.160371 0.000000 3.666146 3.230372 4.943116 3.088542 4.118640 5.093159 5.166279 2.121599 3.555081 0.980710 0.000000 3.692190 4.980479 3.970084 2.849824 3.736852 3.888002 3.384353 5.910169 3.015566 4.690643 5.240680 0.000000 3.700424 4.993938 4.172327 3.074264 3.376714 3.500901 2.437039 5.767100 2.556558 4.761957 5.195816 0.979421 0.000000 2.970152 3.011359 4.058790 1.909038 3.687971 4.575700 4.780558 2.887057 3.058142 0.970952 1.526470 3.975736 4.139815 0.000000 2.919926 4.121232 3.326772 1.910312 3.219986 3.551933 3.555521 5.055869 2.817434 3.877978 4.408652 0.971157 1.525460 3.089289 0.000000 3.724271 2.865035 5.022463 3.870995 3.886615 4.811192 5.490002 0.970377 4.577612 2.825171 1.864797 6.247042 6.024971 3.058792 5.437862 0.000000 3.589772 3.046497 4.967516 3.786475 3.403438 4.309474 4.658271 1.526273 3.999379 3.012950 2.170202 5.848939 5.489865 3.194669 5.136114 0.982886 0.000000 3.875989 5.029836 4.591269 3.787114 2.892833 2.920945 0.965198 5.529571 2.688359 5.205501 5.341544 2.786601 1.836842 4.743905 3.020565 5.673025 4.913660 0.000000 2.975803 4.087929 3.788041 3.090539 1.923668 2.070613 1.538641 4.661607 2.727220 4.681143 4.710480 2.866798 2.087407 4.161514 2.798025 4.891295 4.174517 0.976547 0.000000 4.423457 4.904117 5.676712 3.652635 4.103918 4.859274 2.840188 4.365960 0.966148 2.796129 3.059044 3.926396 3.488737 2.977047 3.601865 4.041618 3.465236 3.372702 3.289958 0.000000 4.073720 4.376221 5.344637 3.178065 4.058113 4.914253 3.582180 3.768274 1.539926 1.820578 2.185660 4.021231 3.788782 2.104913 3.487850 3.473115 3.107963 3.945873 3.671225 0.982817 0.000000 3.634590 4.748038 3.396772 4.503099 2.793673 1.834836 4.203587 6.066558 5.616361 6.944961 6.866348 4.383935 3.981254 6.203063 4.407380 6.635171 6.086881 3.381992 2.967649 6.204700 6.416974 0.000000 4.161738 5.301267 4.158832 4.878233 3.099559 2.251323 3.660133 6.401269 5.388662 7.117133 7.054797 4.388947 3.810027 6.448131 4.554482 6.852260 6.191650 2.892635 2.703804 5.989482 6.345687 0.965541 0.000000 3.503897 4.773032 3.081847 4.145074 2.951375 2.115561 4.244291 6.224893 5.417516 6.752973 6.805155 3.702469 3.459513 5.943287 3.794736 6.825574 6.336986 3.321884 2.987730 6.107818 6.274393 0.982259 1.543189 0.000000 3.579920 4.930597 2.874402 3.703164 3.668661 3.196882 4.856006 6.530420 5.366312 6.446188 6.726840 2.835619 3.098697 5.540629 2.966767 7.177346 6.846020 3.918755 3.674511 6.165406 6.179788 2.798112 3.269880 1.834342 0.000000 2.872455 4.133378 1.963407 3.144705 3.240217 2.868989 5.077979 5.847872 5.364382 5.973638 6.191652 3.101340 3.419798 5.036338 2.915997 6.569127 6.337631 4.190423 3.728651 6.069082 5.949787 2.889101 3.549120 2.077906 0.970170 0.000000 3.476648 4.879488 3.117591 3.265155 3.539249 3.266107 4.221002 6.291654 4.541262 5.834907 6.206682 1.865989 2.202456 4.967823 2.127691 6.845657 6.480915 3.329897 3.197860 5.388062 5.436183 3.191160 3.459409 2.289469 0.980669 1.529224 0.000000 3.667668 3.781467 5.007576 3.906020 2.827376 3.556950 3.079307 3.053890 3.186571 3.839292 3.344119 5.133574 4.513459 3.845524 4.672526 2.792572 1.825034 3.467177 2.878157 2.833113 3.016684 5.087986 4.943349 5.420498 6.194194 5.914512 5.777135 0.000000 2.830920 3.122488 4.105924 3.285070 1.863763 2.590962 2.912693 2.905307 3.246104 3.907747 3.480006 4.592605 4.011795 3.670792 4.109760 2.965763 2.130818 3.024363 2.244805 3.154971 3.262036 4.189366 4.144528 4.514953 5.325882 5.012242 4.992468 0.977489 0.000000 3.792853 4.075584 5.151820 3.664355 3.097392 3.866916 2.639710 3.387403 2.282009 3.331706 3.045716 4.595419 3.987923 3.400020 4.175226 3.066789 2.192309 3.146394 2.721051 1.861513 2.165566 5.353879 5.158924 5.535125 6.082893 5.874263 5.527125 0.979943 1.537128 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:.2362,-1.3456,-.1698;-.8088,-2.3022,.0049;1.4118,-2.0475,-.5635;-.1593,-.5171,-1.291;.4361,-.5576,1.0059;1.35,-.6143,1.3541;.2986,2.7862,1.2498;-2.6245,-1.8292,.5055;-1.1439,2.5281,-.5469;-2.8936,.1489,-1.6719;-3.216,-.3407,-.8857;1.5166,1.7454,-1.7313;1.3623,2.1155,-.8377;-1.9753,-.1553,-1.7554;.8869,1.0072,-1.7719;-3.3768,-1.2587,.7295;-2.9579,-.5447,1.2594;1.0616,2.2666,.968;.7588,1.3388,1.0034;-2.0673,2.4291,-.2805;-2.4021,1.687,-.8311;3.0991,-.2983,1.8095;3.0562,.5794,2.2098;3.3542,-.1356,.875;3.5068,-.1183,-.9529;2.9482,-.9095,-1.0101;2.9082,.6008,-1.2464;-1.8794,.737,1.984;-1.0528,.2597,1.7733;-1.9488,1.4016,1.2672; 0.6072452 0.3841260 0.3394193 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= 1.52D-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 -1012.59257191950 -1012.59257192 1 1.009302135362e+03 -4.588549917517e+03 1.480111769283e+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. PT3894.300S Tue Aug 1 01:25:50 2023 -24.64411 -24.64180 -24.63881 -19.12716 -19.12275 -19.12131 -19.11875 -19.11823 -19.11763 -19.11568 -19.11222 -19.10635 -6.85159 -1.19455 -1.15227 -1.14959 -1.02240 -1.01851 -1.01419 -1.00884 -1.00624 -1.00359 -0.99727 -0.99357 -0.98772 -0.57368 -0.53887 -0.53372 -0.53232 -0.52747 -0.52668 -0.52187 -0.52010 -0.51680 -0.51120 -0.49454 -0.49224 -0.43776 -0.42657 -0.42100 -0.41584 -0.41016 -0.40666 -0.40372 -0.40208 -0.39469 -0.39390 -0.39094 -0.38038 -0.37609 -0.36699 -0.34963 -0.32719 -0.32303 -0.32018 -0.31891 -0.31828 -0.31622 -0.31577 -0.31133 -0.31023 -0.00405 0.02444 0.02612 0.03266 0.06411 0.07320 0.08124 0.08223 0.08711 0.11347 0.11887 0.12430 0.12905 0.13551 0.14055 0.14736 0.14840 0.16228 0.16316 0.16711 0.17040 0.17190 0.17852 0.18499 0.18807 0.19539 0.19993 0.20464 0.21039 0.21456 0.22048 0.22730 0.23321 0.23502 0.23772 0.24229 0.25208 0.25359 0.26076 0.26361 0.26450 0.26889 0.27397 0.27900 0.28002 0.28107 0.28880 0.29085 0.30017 0.30447 0.31687 0.32304 0.32357 0.33904 0.34706 0.35304 0.37339 0.38818 0.39899 0.40671 0.42369 0.42657 0.43489 0.44674 0.46329 0.47038 0.48309 0.49926 0.50473 0.51208 0.52917 0.53011 0.54108 0.54468 0.55390 0.55530 0.56541 0.57829 0.57904 0.58830 0.58946 0.60233 0.60999 0.61444 0.61582 0.64118 0.64828 0.65300 0.66191 0.67775 0.68661 0.70453 0.74425 0.80012 0.94779 0.94982 0.96030 0.96970 0.97138 0.98116 0.99418 1.00525 1.00718 1.02089 1.02464 1.03497 1.04354 1.04783 1.05351 1.06010 1.06167 1.06507 1.07439 1.08896 1.09477 1.10164 1.10386 1.11500 1.13274 1.14447 1.15640 1.19735 1.20889 1.24236 1.24598 1.26682 1.26969 1.28440 1.29524 1.31482 1.31738 1.33599 1.34732 1.35127 1.36067 1.36976 1.37637 1.38322 1.38899 1.39416 1.40127 1.41272 1.42184 1.42737 1.42934 1.43419 1.44780 1.46710 1.47260 1.47757 1.48421 1.49996 1.50633 1.51827 1.52155 1.53904 1.54422 1.55235 1.57066 1.58268 1.59900 1.61099 1.62019 1.64044 1.64822 1.69217 1.69864 1.70617 1.71464 1.73444 1.75677 1.76124 1.77502 1.77957 1.78679 1.81009 1.81891 1.84830 2.00571 2.03691 2.05538 2.08105 2.09777 2.12334 2.17379 2.19711 2.21955 2.22322 2.23015 2.28090 2.29916 2.30342 2.30749 2.33216 2.36387 2.38678 2.39111 2.40461 2.42870 2.45661 2.48433 2.58086 2.62011 2.65274 2.65396 2.67358 2.68393 2.69454 2.69891 2.71581 2.72733 2.75154 2.75691 2.77303 2.79998 2.80793 2.83591 2.85962 3.04922 3.08310 3.09023 3.09726 3.10698 3.11473 3.12637 3.13279 3.14011 3.14635 3.15120 3.15430 3.15815 3.16913 3.17581 3.18955 3.21309 3.21971 3.23721 3.31930 3.32679 3.33833 3.34697 3.35399 3.37303 3.37861 3.38627 3.56226 3.67158 3.69059 3.71681 3.73621 3.74436 3.75084 3.76714 3.78626 3.80028 3.81368 3.83480 3.83913 3.85438 3.85673 3.87755 3.90066 3.91440 3.91966 3.92643 3.93127 3.93738 3.94439 3.94693 3.95291 3.97445 3.99489 4.10740 4.21230 4.22028 4.35586 4.65386 4.67023 5.01785 5.03067 5.03432 5.03677 5.05102 5.05882 5.07417 5.08978 5.14859 5.33168 5.34930 5.38275 5.40496 5.41659 5.43096 5.45027 5.46459 5.48071 5.64560 5.67024 5.67517 5.67743 5.68798 5.70298 5.70615 5.71538 5.78659 6.34318 6.34985 6.41191 6.42676 6.44913 6.48753 6.59004 6.63471 6.68235 14.56878 49.89311 49.90116 49.90518 49.91482 49.93223 49.93497 49.94924 49.96504 49.98301 66.84092 66.85609 66.86819 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 1.181555 -0.470802 -0.513612 -0.545806 -1.085047 0.517432 0.316652 0.321371 0.291126 -0.719844 0.377786 -0.653264 0.343519 0.318031 0.304439 -0.726394 0.385155 -0.693288 0.392612 -0.696832 0.394684 -0.700983 0.307646 0.380654 -0.699852 0.310172 0.366577 -0.774502 0.382149 0.388664 -1.00000 2.4640 3.9159 1.3882 4.8304 -142.5505 -103.5920 -104.6502 3.1110 6.4127 7.7096 -25.6196 13.3389 12.2807 3.1110 6.4127 7.7096 24.3249 3.4935 -1.8692 14.2235 8.9241 11.8886 16.6312 -9.1578 11.5611 11.4663 -3194.1561 -1252.1379 -933.0786 0.2796 49.1606 32.1151 47.1386 31.0074 43.5331 -712.6791 -712.2558 -363.4204 80.1985 17.9613 15.2760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-201 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5925719 RMSD=3.541e-09 Dipole=0.7022833,-1.6688611,0.5773306 Quadrupole=-2.3895933,-6.5829561,8.9725495,-15.2580757,4.8010289,-3.5441068 PG=C01 [X(B1F3H17O9)] 0 -1.2356194628 0.6758315845 0.0304660434 0 -1.318873991 2.0990144922 0.1034169124 0 -2.5588170345 0.1656857856 -0.1063526933 0 -0.5352677906 0.3759582897 -1.2022351767 0 -0.5498598406 0.1260653698 1.1576675046 0 -1.0902844005 -0.5213037988 1.6562216907 0 2.1770560624 -1.8287497386 1.1128150277 0 0.2312030092 3.2586186996 0.2568980417 0 2.5543423289 -0.6926816693 -0.8726808953 0 1.5765124897 2.0580897511 -2.0830740319 0 1.519794814 2.6782658519 -1.3254746164 0 0.1391576442 -2.3729879744 -1.5338092708 0 0.6675363917 -2.4100858181 -0.7099732692 0 0.7698676598 1.5259529518 -1.988721076 0 -0.0609873366 -1.4266437324 -1.6205345835 0 1.1678244781 3.5072522629 0.3074262933 0 1.5571791599 2.7801450556 0.8420121469 0 1.2640695608 -2.1221130238 1.0032712193 0 0.7309061871 -1.305951585 1.0603763498 0 3.0802588884 0.1094160168 -0.756517271 0 2.614744014 0.7868956679 -1.2952630864 0 -1.8285507538 -2.0420013437 2.3697098079 0 -1.0534935865 -2.5222747269 2.6873457971 0 -2.0099377203 -2.4184193402 1.4807552212 0 -2.389348697 -2.6977004292 -0.2920558879 0 -2.6764770583 -1.7751019779 -0.3792339924 0 -1.5151059811 -2.7036649658 -0.7363254076 0 2.0210900399 1.2022711149 1.6331187726 0 1.114243625 0.8388647353 1.6007123665 0 2.462720141 0.7837259712 0.8649583226 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:-1.2356,.6758,.0305;-1.3189,2.099,.1034;-2.5588,.1657,-.1064;-.5353,.376,-1.2022;-.5499,.1261,1.1577;-1.0903,-.5213,1.6562;2.1771,-1.8288,1.1128;.2312,3.2586,.2569;2.5543,-.6927,-.8727;1.5765,2.0581,-2.0831;1.5198,2.6783,-1.3255;.1392,-2.373,-1.5338;.6675,-2.4101,-.71;.7699,1.526,-1.9887;-.061,-1.4266,-1.6205;1.1678,3.5073,.3074;1.5572,2.7801,.842;1.2641,-2.1221,1.0033;.7309,-1.306,1.0604;3.0803,.1094,-.7565;2.6147,.7869,-1.2953;-1.8286,-2.042,2.3697;-1.0535,-2.5223,2.6873;-2.0099,-2.4184,1.4808;-2.3893,-2.6977,-.2921;-2.6765,-1.7751,-.3792;-1.5151,-2.7037,-.7363;2.0211,1.2023,1.6331;1.1142,.8389,1.6007;2.4627,.7837,.865; 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/ CONF36 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 1086.5700493536 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) -0.0355628701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427481 0.000000 1.424717 2.306344 0.000000 1.449127 2.299497 2.310828 0.000000 1.429368 2.365450 2.373863 2.373141 0.000000 2.024188 3.054427 2.394830 3.046949 0.979644 0.000000 4.369298 5.354227 5.281348 4.192481 3.355501 3.560930 0.000000 2.978864 1.941900 4.181196 3.320584 3.351766 4.241727 5.513643 0.000000 4.129445 4.873206 5.241035 3.285771 3.798517 4.439372 2.318446 4.720773 0.000000 3.779653 3.628454 4.958787 2.839905 4.330887 5.267581 5.067729 2.954081 3.160371 0.000000 3.666146 3.230372 4.943116 3.088542 4.118640 5.093159 5.166279 2.121599 3.555081 0.980710 0.000000 3.692190 4.980479 3.970084 2.849824 3.736852 3.888002 3.384353 5.910169 3.015566 4.690643 5.240680 0.000000 3.700424 4.993938 4.172327 3.074264 3.376714 3.500901 2.437039 5.767100 2.556558 4.761957 5.195816 0.979421 0.000000 2.970152 3.011359 4.058790 1.909038 3.687971 4.575700 4.780558 2.887057 3.058142 0.970952 1.526470 3.975736 4.139815 0.000000 2.919926 4.121232 3.326772 1.910312 3.219986 3.551933 3.555521 5.055869 2.817434 3.877978 4.408652 0.971157 1.525460 3.089289 0.000000 3.724271 2.865035 5.022463 3.870995 3.886615 4.811192 5.490002 0.970377 4.577612 2.825171 1.864797 6.247042 6.024971 3.058792 5.437862 0.000000 3.589772 3.046497 4.967516 3.786475 3.403438 4.309474 4.658271 1.526273 3.999379 3.012950 2.170202 5.848939 5.489865 3.194669 5.136114 0.982886 0.000000 3.875989 5.029836 4.591269 3.787114 2.892833 2.920945 0.965198 5.529571 2.688359 5.205501 5.341544 2.786601 1.836842 4.743905 3.020565 5.673025 4.913660 0.000000 2.975803 4.087929 3.788041 3.090539 1.923668 2.070613 1.538641 4.661607 2.727220 4.681143 4.710480 2.866798 2.087407 4.161514 2.798025 4.891295 4.174517 0.976547 0.000000 4.423457 4.904117 5.676712 3.652635 4.103918 4.859274 2.840188 4.365960 0.966148 2.796129 3.059044 3.926396 3.488737 2.977047 3.601865 4.041618 3.465236 3.372702 3.289958 0.000000 4.073720 4.376221 5.344637 3.178065 4.058113 4.914253 3.582180 3.768274 1.539926 1.820578 2.185660 4.021231 3.788782 2.104913 3.487850 3.473115 3.107963 3.945873 3.671225 0.982817 0.000000 3.634590 4.748038 3.396772 4.503099 2.793673 1.834836 4.203587 6.066558 5.616361 6.944961 6.866348 4.383935 3.981254 6.203063 4.407380 6.635171 6.086881 3.381992 2.967649 6.204700 6.416974 0.000000 4.161738 5.301267 4.158832 4.878233 3.099559 2.251323 3.660133 6.401269 5.388662 7.117133 7.054797 4.388947 3.810027 6.448131 4.554482 6.852260 6.191650 2.892635 2.703804 5.989482 6.345687 0.965541 0.000000 3.503897 4.773032 3.081847 4.145074 2.951375 2.115561 4.244291 6.224893 5.417516 6.752973 6.805155 3.702469 3.459513 5.943287 3.794736 6.825574 6.336986 3.321884 2.987730 6.107818 6.274393 0.982259 1.543189 0.000000 3.579920 4.930597 2.874402 3.703164 3.668661 3.196882 4.856006 6.530420 5.366312 6.446188 6.726840 2.835619 3.098697 5.540629 2.966767 7.177346 6.846020 3.918755 3.674511 6.165406 6.179788 2.798112 3.269880 1.834342 0.000000 2.872455 4.133378 1.963407 3.144705 3.240217 2.868989 5.077979 5.847872 5.364382 5.973638 6.191652 3.101340 3.419798 5.036338 2.915997 6.569127 6.337631 4.190423 3.728651 6.069082 5.949787 2.889101 3.549120 2.077906 0.970170 0.000000 3.476648 4.879488 3.117591 3.265155 3.539249 3.266107 4.221002 6.291654 4.541262 5.834907 6.206682 1.865989 2.202456 4.967823 2.127691 6.845657 6.480915 3.329897 3.197860 5.388062 5.436183 3.191160 3.459409 2.289469 0.980669 1.529224 0.000000 3.667668 3.781467 5.007576 3.906020 2.827376 3.556950 3.079307 3.053890 3.186571 3.839292 3.344119 5.133574 4.513459 3.845524 4.672526 2.792572 1.825034 3.467177 2.878157 2.833113 3.016684 5.087986 4.943349 5.420498 6.194194 5.914512 5.777135 0.000000 2.830920 3.122488 4.105924 3.285070 1.863763 2.590962 2.912693 2.905307 3.246104 3.907747 3.480006 4.592605 4.011795 3.670792 4.109760 2.965763 2.130818 3.024363 2.244805 3.154971 3.262036 4.189366 4.144528 4.514953 5.325882 5.012242 4.992468 0.977489 0.000000 3.792853 4.075584 5.151820 3.664355 3.097392 3.866916 2.639710 3.387403 2.282009 3.331706 3.045716 4.595419 3.987923 3.400020 4.175226 3.066789 2.192309 3.146394 2.721051 1.861513 2.165566 5.353879 5.158924 5.535125 6.082893 5.874263 5.527125 0.979943 1.537128 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:.2362,-1.3456,-.1698;-.8088,-2.3022,.0049;1.4118,-2.0475,-.5635;-.1593,-.5171,-1.291;.4361,-.5576,1.0059;1.35,-.6143,1.3541;.2986,2.7862,1.2498;-2.6245,-1.8292,.5055;-1.1439,2.5281,-.5469;-2.8936,.1489,-1.6719;-3.216,-.3407,-.8857;1.5166,1.7454,-1.7313;1.3623,2.1155,-.8377;-1.9753,-.1553,-1.7554;.8869,1.0072,-1.7719;-3.3768,-1.2587,.7295;-2.9579,-.5447,1.2594;1.0616,2.2666,.968;.7588,1.3388,1.0034;-2.0673,2.4291,-.2805;-2.4021,1.687,-.8311;3.0991,-.2983,1.8095;3.0562,.5794,2.2098;3.3542,-.1356,.875;3.5068,-.1183,-.9529;2.9482,-.9095,-1.0101;2.9082,.6008,-1.2464;-1.8794,.737,1.984;-1.0528,.2597,1.7733;-1.9488,1.4016,1.2672; 0.6072452 0.3841260 0.3394193 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= 3.33D-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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59898363961 -1012.63841933430 -0.039435694689 -1012.63860888078 -0.000189546485 -1012.63876282722 -0.000153946440 -1012.63877412720 -0.000011299982 -1012.63877513722 -0.000001010013 -1012.63877516577 -0.000000028551 -1012.63877517934 -0.000000013571 -1012.63877517944 -0.000000000099 -1012.63877518 9 1.009168391716e+03 -4.589100057246e+03 1.480749449398e+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. PT3018.600S Tue Aug 1 01:33:20 2023 -24.64216 -24.63979 -24.63698 -19.12669 -19.12225 -19.12086 -19.11830 -19.11783 -19.11732 -19.11528 -19.11181 -19.10416 -6.84166 -1.19091 -1.14934 -1.14675 -1.02087 -1.01704 -1.01272 -1.00722 -1.00476 -1.00213 -0.99581 -0.99167 -0.98547 -0.57030 -0.53711 -0.53175 -0.53059 -0.52578 -0.52498 -0.52040 -0.51856 -0.51525 -0.50899 -0.49189 -0.48937 -0.43651 -0.42580 -0.42002 -0.41569 -0.41002 -0.40650 -0.40357 -0.40175 -0.39427 -0.39363 -0.39071 -0.37975 -0.37543 -0.36603 -0.34837 -0.32718 -0.32295 -0.32015 -0.31898 -0.31832 -0.31616 -0.31579 -0.31112 -0.30990 -0.00436 0.02355 0.02557 0.03205 0.06296 0.07227 0.08010 0.08043 0.08616 0.11208 0.11761 0.12264 0.12699 0.13418 0.13718 0.14286 0.14462 0.16040 0.16150 0.16413 0.16560 0.16832 0.17471 0.18146 0.18538 0.19153 0.19640 0.19894 0.20650 0.20770 0.21618 0.22280 0.22717 0.22985 0.23305 0.23782 0.24433 0.24949 0.25125 0.25821 0.26026 0.26324 0.26445 0.27013 0.27285 0.27467 0.27901 0.28393 0.29098 0.29334 0.30573 0.30846 0.31566 0.31964 0.33309 0.34309 0.34771 0.35872 0.38306 0.39381 0.39492 0.40596 0.40846 0.41422 0.42263 0.43203 0.44765 0.45661 0.46286 0.47539 0.48455 0.48974 0.49849 0.51655 0.51812 0.52398 0.52987 0.53520 0.53908 0.54314 0.54722 0.55057 0.56093 0.56875 0.57607 0.57766 0.58023 0.58367 0.59752 0.59967 0.61895 0.63021 0.63541 0.64088 0.64499 0.67111 0.67329 0.67698 0.68267 0.68702 0.71138 0.71497 0.72504 0.72777 0.74125 0.74298 0.75673 0.76258 0.77172 0.77720 0.78738 0.79288 0.79995 0.80487 0.82063 0.83100 0.84269 0.84579 0.86977 0.87571 0.88183 0.88669 0.89174 0.90368 0.91571 0.92281 0.92827 0.93113 0.93921 0.94196 0.96054 0.96152 0.97064 0.97767 0.98167 0.98741 0.99310 1.00348 1.01126 1.01920 1.02680 1.02969 1.03323 1.03568 1.03980 1.04383 1.04844 1.05286 1.05922 1.06666 1.07000 1.08002 1.08376 1.08957 1.09885 1.11027 1.11481 1.12101 1.13422 1.13731 1.15398 1.16066 1.17104 1.17405 1.18353 1.19316 1.20042 1.20771 1.21492 1.21961 1.23650 1.23814 1.24248 1.24756 1.25919 1.26399 1.26958 1.27402 1.28346 1.29562 1.29736 1.30923 1.31682 1.31841 1.33334 1.33645 1.35036 1.35884 1.36617 1.38618 1.39025 1.39254 1.39979 1.40628 1.41186 1.42058 1.43841 1.45100 1.45974 1.46566 1.47825 1.48234 1.49275 1.50186 1.50583 1.51207 1.52456 1.53922 1.54888 1.55398 1.56626 1.56807 1.58227 1.59145 1.60421 1.61616 1.62836 1.64473 1.65644 1.67139 1.68355 1.69821 1.70653 1.72235 1.73271 1.73919 1.74722 1.76021 1.77823 1.78361 1.79455 1.82285 1.84400 1.88154 1.91072 1.92143 1.95027 1.97167 1.97343 1.99183 2.00586 2.01044 2.03745 2.07212 2.07802 2.09809 2.12552 2.14345 2.16863 2.19484 2.19753 2.21009 2.22115 2.24510 2.24702 2.26776 2.28183 2.29410 2.31600 2.32415 2.33184 2.36704 2.43545 2.53349 2.54873 2.59399 2.65671 2.69193 2.71817 2.72337 2.74088 2.74993 2.75838 2.76968 2.77647 2.77907 2.80664 2.81769 2.83470 2.84400 2.86366 2.87009 2.90921 2.92540 2.93666 2.96424 3.10353 3.14560 3.14612 3.15560 3.16455 3.16873 3.19406 3.20294 3.20964 3.21511 3.23966 3.25682 3.27114 3.28668 3.28807 3.31043 3.31517 3.32750 3.35426 3.37543 3.37939 3.38845 3.40393 3.41362 3.42572 3.43871 3.45175 3.45490 3.46268 3.47597 3.47797 3.49078 3.49771 3.50373 3.51613 3.52695 3.54682 3.55399 3.57069 3.57449 3.57962 3.60068 3.61335 3.62432 3.63887 3.67275 3.74533 3.79083 3.82628 3.86732 3.89402 3.91482 3.93147 3.94400 3.94867 3.97741 4.03259 4.05961 4.08034 4.10525 4.11686 4.12489 4.13763 4.14564 4.15639 4.17064 4.19285 4.20328 4.21010 4.21852 4.22874 4.24757 4.25699 4.28849 4.31105 4.32620 4.34177 4.35128 4.35945 4.36014 4.37995 4.41259 4.46623 4.65581 4.66947 4.67110 4.69416 4.69901 4.70737 4.71414 4.72318 4.73221 4.73786 4.75561 4.76327 4.77238 4.79130 4.80459 4.82557 4.83844 4.84521 4.86368 4.87888 4.88631 4.89642 4.90501 4.91013 4.92950 4.93548 4.95903 4.96899 5.00324 5.00725 5.01954 5.02210 5.02942 5.03251 5.03616 5.03743 5.04572 5.06807 5.07727 5.08339 5.14204 5.16323 5.17354 5.17905 5.18606 5.20471 5.20769 5.21750 5.22341 5.23856 5.24708 5.25558 5.26066 5.26579 5.27468 5.28138 5.29159 5.30313 5.31986 5.32287 5.32875 5.33545 5.34359 5.34982 5.36542 5.37719 5.38152 5.38540 5.40323 5.41696 5.42056 5.43875 5.44385 5.45155 5.45748 5.46787 5.47446 5.50582 5.53961 5.54384 5.59154 5.59529 5.60068 5.60672 5.61461 5.61859 5.62380 5.62719 5.63670 5.64288 5.65251 5.67941 5.68793 5.69202 5.69918 5.70464 5.70876 5.77359 5.78883 5.80105 5.81938 5.82151 5.82805 5.83414 5.86600 5.89102 5.92729 5.99793 6.02728 6.14423 6.46463 6.50821 6.52346 6.56187 6.60896 6.63036 6.65891 6.66080 6.66493 6.68055 6.69473 6.72107 6.75459 6.78090 6.82459 6.86226 6.86933 6.92660 6.94749 6.96413 6.96899 6.99388 6.99912 7.00081 7.00351 7.02234 7.02857 7.03661 7.05253 7.06849 7.07158 7.08052 7.09060 7.11117 7.11989 7.12697 7.13155 7.15693 7.24515 7.30563 7.38565 7.40540 7.43959 7.45844 7.68806 8.07234 8.08285 14.36436 14.36652 14.36748 14.37580 14.37882 14.38088 14.38497 14.38912 14.38981 14.39191 14.39324 14.39627 14.39724 14.40279 14.41214 14.41981 14.43452 14.44193 14.45073 14.45726 14.46076 14.46629 14.48764 14.50231 14.51560 14.59040 14.63362 14.68412 14.69183 14.69535 14.70168 14.70920 14.71044 14.71504 14.72116 14.74177 14.98054 15.07703 15.08532 15.08924 15.09486 15.09786 15.09804 15.09956 15.10321 16.06302 19.34977 19.36636 19.38080 19.39343 19.40340 19.41325 19.43246 19.44936 19.47107 19.50300 19.54582 19.57898 19.62692 19.64434 19.66388 50.02706 50.04180 50.04644 50.04943 50.05583 50.06200 50.06873 50.07600 50.22568 67.00910 67.06785 67.07995 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 1.289188 -0.595306 -0.541251 -0.522119 -0.988030 0.467725 0.294461 0.344082 0.281209 -0.767841 0.393565 -0.710895 0.351372 0.343393 0.329335 -0.769850 0.402757 -0.736817 0.469638 -0.708883 0.427912 -0.730738 0.280394 0.438433 -0.772732 0.333495 0.408670 -0.796330 0.396834 0.388332 -1.00000 2.3756 3.9657 1.3838 4.8255 -139.4063 -102.3539 -103.4090 2.9161 6.1548 7.3959 -24.3499 12.7025 11.6474 2.9161 6.1548 7.3959 21.5782 5.3102 -1.6657 14.0977 9.4121 11.5093 15.9509 -8.5275 11.5685 10.3882 -3131.2393 -1238.8998 -922.3119 -0.5361 45.4062 30.4764 47.0747 30.5861 41.0798 -701.5126 -699.6700 -360.5501 75.7565 16.8305 14.2106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-201 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6387752 RMSD=6.511e-09 Dipole=0.7383145,-1.6541317,0.568336 Quadrupole=-2.227907,-6.2898876,8.5177946,-14.5140163,4.5666449,-3.432668 PG=C01 [X(B1F3H17O9)] 0 -1.2356194628 0.6758315845 0.0304660434 0 -1.318873991 2.0990144922 0.1034169124 0 -2.5588170345 0.1656857856 -0.1063526933 0 -0.5352677906 0.3759582897 -1.2022351767 0 -0.5498598406 0.1260653698 1.1576675046 0 -1.0902844005 -0.5213037988 1.6562216907 0 2.1770560624 -1.8287497386 1.1128150277 0 0.2312030092 3.2586186996 0.2568980417 0 2.5543423289 -0.6926816693 -0.8726808953 0 1.5765124897 2.0580897511 -2.0830740319 0 1.519794814 2.6782658519 -1.3254746164 0 0.1391576442 -2.3729879744 -1.5338092708 0 0.6675363917 -2.4100858181 -0.7099732692 0 0.7698676598 1.5259529518 -1.988721076 0 -0.0609873366 -1.4266437324 -1.6205345835 0 1.1678244781 3.5072522629 0.3074262933 0 1.5571791599 2.7801450556 0.8420121469 0 1.2640695608 -2.1221130238 1.0032712193 0 0.7309061871 -1.305951585 1.0603763498 0 3.0802588884 0.1094160168 -0.756517271 0 2.614744014 0.7868956679 -1.2952630864 0 -1.8285507538 -2.0420013437 2.3697098079 0 -1.0534935865 -2.5222747269 2.6873457971 0 -2.0099377203 -2.4184193402 1.4807552212 0 -2.389348697 -2.6977004292 -0.2920558879 0 -2.6764770583 -1.7751019779 -0.3792339924 0 -1.5151059811 -2.7036649658 -0.7363254076 0 2.0210900399 1.2022711149 1.6331187726 0 1.114243625 0.8388647353 1.6007123665 0 2.462720141 0.7837259712 0.8649583226