Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization acidity/ CONF5 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4495,-1.0736,1.3782;-1.6088,-.7341,2.1131;.276,.1042,1.1076;.3434,-1.9031,2.1978;-.7694,-1.6892,.1102;-1.3175,-2.4744,.2085;2.6589,-1.6901,1.4754;-2.4871,1.9601,.5067;2.1728,.7362,-1.3841;-.8884,2.799,.2101;-.9351,2.7416,-.7672;3.1955,1.0321,.0205;3.259,.1012,.3292;-.3533,2.0393,.4664;2.5637,1.4384,.622;-3.2661,1.3708,.5735;-2.9768,.6862,1.1869;3.2539,-1.6308,.721;2.6983,-1.9215,-.0373;1.5663,.4633,-2.1082;.6891,.579,-1.7295;-2.3761,.0398,-1.732;-1.7368,-.548,-1.3025;-2.8095,.4798,-.9737;-1.2061,2.4255,-2.517;-1.5748,1.5327,-2.3439;-.3217,2.263,-2.8603;1.59,-2.2329,-1.3725;1.6429,-1.3366,-1.7603;.7556,-2.1963,-.8715; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229269/Gau-2695.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229269/" 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/ CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 17 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4139 1.4096 1.4102 1.4454 2.1787 2.1334 0.9626 2.0577 1.8832 0.9626 1.8296 0.9791 1.7625 0.9832 0.98 0.964 1.7987 0.9828 0.9623 1.7757 0.9636 1.8429 0.9841 1.7629 0.9625 1.8348 0.9688 0.978 1.8015 0.9813 0.9625 0.978 0.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 1 6 6 23 8 8 11 9 9 13 3 8 8 17 2 7 7 13 9 9 21 23 23 24 5 11 11 26 19 19 29 1 1 1 1 1 1 2 3 5 5 5 5 5 5 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 17 14 6 23 30 23 30 30 11 14 14 13 15 15 10 17 24 24 16 13 19 19 21 29 29 24 26 26 22 26 27 27 29 30 30 108.7321 107.4688 112.1357 108.2836 107.5397 112.5658 116.7684 131.5897 112.5738 118.0403 113.1304 104.7606 107.1412 99.9107 95.347 94.623 104.2115 97.4038 100.8411 104.2426 163.4322 103.4243 92.0964 96.6917 157.2589 103.5789 103.6903 96.8793 103.8334 96.1349 94.6695 102.8067 111.0875 95.0263 162.0024 92.5736 103.7807 104.7451 95.9895 98.1817 102.4589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 18 16 22 20 5 10 12 10 12 18 16 22 20 5 8 9 11 13 19 24 26 29 30 8 9 11 13 19 24 26 29 30 16 20 25 18 28 22 25 28 28 16 20 25 18 28 22 25 28 28 1 1 5 1 1 1 3 1 7 1 1 5 1 1 1 3 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7206 173.3359 177.2145 174.7483 171.2197 175.3479 166.6193 175.8134 187.4659 184.0766 173.8396 173.4404 174.18 188.1733 190.7834 182.4855 192.9768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 11 8 24 8 8 17 17 7 7 13 13 9 9 21 21 24 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 17 14 23 23 23 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 14 14 17 17 22 22 22 22 28 28 28 28 28 28 28 28 23 23 25 25 25 25 17 17 17 14 14 14 6 23 30 6 23 30 6 23 30 16 10 22 22 22 19 29 19 29 19 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 3 3 2 2 23 26 23 26 29 30 29 30 19 30 19 30 5 5 11 27 11 27 58.0202 175.0209 -60.7624 -43.1679 -159.6469 78.4637 -56.7712 65.5072 -178.4168 -176.2546 -53.9761 62.0998 64.5599 -173.1616 -57.0857 -17.3409 5.2635 -51.2869 74.8771 -174.3027 11.4821 -84.9643 -114.9584 148.5952 135.613 39.1667 127.468 31.4487 23.0996 -72.9197 -39.2825 -144.4727 55.4245 -49.7657 -104.5101 0.8368 -2.4092 102.9377 91.829 -3.3422 -13.6692 -108.8404 1.4585 -95.2559 -38.9725 54.8043 82.6605 -28.8556 -20.701 -132.2171 113.3194 10.2563 8.8065 -94.2567 -0.7177 97.687 -104.6695 -6.2648 18.791 119.3912 -64.3404 39.0682 39.917 143.3255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1061.0251579813 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= 2.13D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 70 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00185 0.00272 0.00348 0.00433 0.00466 0.00547 0.00704 0.00721 0.00882 0.00961 0.01013 0.01162 0.01373 0.01423 0.01480 0.01688 0.01724 0.02083 0.02383 0.02775 0.03000 0.03052 0.03328 0.03762 0.04064 0.04367 0.04527 0.04801 0.04910 0.05005 0.05252 0.05503 0.05730 0.05920 0.05984 0.06166 0.06332 0.06506 0.06641 0.06666 0.06892 0.07082 0.07341 0.07609 0.07979 0.08072 0.08549 0.08760 0.09070 0.09396 0.10153 0.10560 0.11432 0.11992 0.13049 0.14660 0.15179 0.16461 0.17990 0.26306 0.30773 0.38303 0.40202 0.42717 0.46809 0.48457 0.48557 0.48794 0.49603 0.50162 0.50741 0.50938 0.51310 0.52460 0.53357 0.54828 0.54965 0.55262 0.55813 0.56316 0.61414 0.79654 1.34713 -1.46186762e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69448 2.70529 2.68925 2.72245 3.73711 3.55726 1.82375 3.41838 3.47148 1.83282 3.55644 1.85092 3.45041 1.85664 1.85464 1.83335 3.45885 1.85279 1.83157 3.52904 1.83393 3.62717 1.85420 3.51876 1.82559 3.48189 1.85307 1.84677 3.36797 1.86271 1.82561 1.85186 1.84892 1.87459 1.88701 1.96405 1.88747 1.89301 1.95465 1.96562 2.34379 1.94994 2.05256 2.01700 1.84089 1.91153 1.66681 1.73849 1.55006 1.80703 1.71709 1.63146 1.78722 2.89298 1.81076 1.58262 1.60730 2.90302 1.63727 1.80785 1.63236 1.82330 1.64242 1.83910 1.78979 1.67747 1.76338 3.02033 1.61308 1.81450 1.82684 1.71065 1.55140 1.83279 2.93635 2.99459 2.99104 2.87515 2.96353 2.83514 3.02106 3.09238 2.98602 3.22365 3.21465 3.11065 3.05963 3.05399 3.24729 3.22981 3.25988 3.09755 0.84432 2.87736 -1.23782 -1.08503 -3.11776 1.04206 -1.33175 0.80050 2.75036 2.88005 -1.27088 0.67898 0.79841 2.93067 -1.40265 0.40397 0.07525 0.60063 2.78786 -1.54011 0.83064 -0.84956 -1.34978 -3.02997 3.02192 1.34173 1.87408 0.27691 0.07561 -1.52156 -0.36131 -2.19436 1.20540 -0.62765 -2.03507 -0.22719 -0.39911 1.40876 2.31251 0.47201 0.52068 -1.31982 0.50695 -1.23136 -1.00580 0.58611 1.47179 -0.20963 -0.34124 -2.02267 1.84469 0.01762 0.20962 -1.61744 -0.31368 1.25275 -2.15790 -0.59147 -0.71967 1.07400 -1.33083 0.47826 0.47612 2.28520 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00004 0.00000 -0.00007 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00000 0.00020 0.00000 -0.00001 -0.00000 -0.00013 0.00000 -0.00001 0.00009 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00016 -0.00001 0.00003 0.00002 -0.00010 -0.00016 0.00023 0.00007 0.00004 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00003 -0.00000 0.00016 0.00000 0.00007 -0.00008 -0.00001 -0.00012 0.00003 0.00012 -0.00003 0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00004 0.00002 0.00008 0.00002 -0.00004 -0.00016 -0.00008 -0.00007 0.00012 -0.00004 0.00000 -0.00004 -0.00008 -0.00012 0.00000 -0.00006 0.00001 0.00002 0.00005 0.00006 0.00006 -0.00017 -0.00017 -0.00020 -0.00008 -0.00020 0.00014 -0.00006 -0.00018 0.00016 -0.00008 -0.00020 0.00014 0.00021 0.00002 0.00088 0.00080 0.00069 -0.00016 -0.00020 -0.00006 -0.00010 0.00001 -0.00003 -0.00014 -0.00015 -0.00016 -0.00017 0.00009 0.00010 0.00016 0.00016 0.00003 0.00003 0.00005 0.00004 -0.00011 -0.00005 -0.00011 -0.00005 0.00020 0.00012 -0.00006 -0.00009 -0.00008 0.00006 -0.00007 0.00007 0.00009 0.00009 0.00004 0.00005 -0.00001 -0.00004 -0.00002 -0.00005 -0.00068 -0.00069 0.00011 0.00010 0.00008 0.00006 0.00003 0.00004 -0.00004 0.00001 0.00025 -0.00040 0.00000 -0.00009 -0.00023 0.00001 -0.00039 0.00003 -0.00018 0.00002 0.00004 0.00001 -0.00039 0.00004 0.00000 -0.00047 0.00001 0.00001 0.00005 -0.00074 0.00001 -0.00046 -0.00001 -0.00001 0.00032 -0.00003 0.00001 0.00004 0.00002 -0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00005 -0.00017 -0.00012 0.00003 0.00024 -0.00014 -0.00034 -0.00016 0.00038 0.00014 -0.00007 0.00006 0.00013 0.00007 -0.00002 0.00006 0.00003 0.00019 0.00001 -0.00002 0.00014 -0.00003 0.00026 0.00001 -0.00004 0.00028 0.00000 0.00006 0.00013 -0.00004 -0.00017 -0.00009 -0.00005 0.00031 0.00015 0.00006 0.00006 -0.00000 0.00037 0.00017 -0.00018 -0.00010 -0.00051 0.00026 0.00035 0.00028 0.00010 0.00005 -0.00018 -0.00032 0.00026 -0.00044 0.00029 0.00033 0.00008 0.00008 0.00014 -0.00055 -0.00058 -0.00061 0.00017 -0.00009 0.00049 0.00023 -0.00003 0.00055 0.00023 -0.00003 0.00055 -0.00048 0.00048 -0.00054 -0.00062 -0.00074 -0.00027 -0.00072 -0.00018 -0.00063 0.00010 -0.00035 -0.00019 -0.00019 -0.00024 -0.00025 0.00044 0.00051 0.00045 0.00052 0.00002 -0.00001 0.00009 0.00007 0.00031 0.00004 0.00032 0.00005 0.00014 0.00000 0.00051 0.00071 -0.00026 -0.00031 -0.00028 -0.00033 0.00008 0.00002 -0.00006 -0.00012 -0.00019 0.00003 -0.00023 -0.00001 0.00062 0.00077 0.00011 -0.00005 0.00011 -0.00005 0.00006 0.00004 -0.00006 0.00001 0.00022 -0.00039 0.00001 -0.00016 -0.00027 0.00001 -0.00046 0.00003 -0.00019 0.00003 0.00004 0.00001 -0.00040 0.00004 0.00000 -0.00051 0.00001 0.00022 0.00005 -0.00075 0.00001 -0.00059 -0.00001 -0.00001 0.00041 -0.00004 0.00001 0.00005 0.00002 -0.00003 0.00004 -0.00005 -0.00001 -0.00001 0.00006 -0.00017 -0.00028 0.00001 0.00027 -0.00012 -0.00044 -0.00032 0.00061 0.00021 -0.00002 0.00008 0.00012 0.00008 -0.00002 0.00007 0.00002 0.00016 0.00002 0.00002 0.00017 -0.00003 0.00042 0.00001 0.00004 0.00020 -0.00001 -0.00006 0.00016 0.00008 -0.00020 -0.00009 -0.00005 0.00033 0.00012 0.00006 0.00001 0.00002 0.00046 0.00019 -0.00022 -0.00027 -0.00058 0.00018 0.00047 0.00024 0.00011 0.00000 -0.00027 -0.00043 0.00027 -0.00049 0.00030 0.00035 0.00014 0.00013 0.00020 -0.00072 -0.00075 -0.00081 0.00009 -0.00029 0.00063 0.00017 -0.00021 0.00071 0.00016 -0.00023 0.00069 -0.00026 0.00050 0.00035 0.00018 -0.00004 -0.00043 -0.00093 -0.00024 -0.00073 0.00011 -0.00038 -0.00033 -0.00034 -0.00041 -0.00042 0.00053 0.00061 0.00060 0.00068 0.00005 0.00002 0.00014 0.00011 0.00021 -0.00001 0.00021 -0.00001 0.00033 0.00013 0.00045 0.00062 -0.00034 -0.00025 -0.00035 -0.00027 0.00017 0.00012 -0.00001 -0.00007 -0.00020 -0.00001 -0.00025 -0.00006 -0.00007 0.00008 0.00023 0.00005 0.00019 0.00001 2.69454 2.70533 2.68919 2.72246 3.73733 3.55687 1.82375 3.41822 3.47121 1.83283 3.55598 1.85095 3.45022 1.85667 1.85468 1.83335 3.45845 1.85283 1.83158 3.52853 1.83394 3.62738 1.85425 3.51801 1.82560 3.48130 1.85305 1.84675 3.36838 1.86268 1.82561 1.85192 1.84894 1.87456 1.88705 1.96400 1.88746 1.89300 1.95471 1.96545 2.34351 1.94996 2.05283 2.01688 1.84044 1.91121 1.66742 1.73870 1.55004 1.80712 1.71721 1.63154 1.78720 2.89305 1.81077 1.58277 1.60732 2.90303 1.63744 1.80782 1.63278 1.82331 1.64246 1.83931 1.78978 1.67741 1.76353 3.02041 1.61288 1.81441 1.82679 1.71099 1.55152 1.83285 2.93636 2.99461 2.99150 2.87534 2.96331 2.83487 3.02047 3.09256 2.98648 3.22390 3.21475 3.11065 3.05936 3.05356 3.24756 3.22931 3.26019 3.09790 0.84446 2.87749 -1.23762 -1.08575 -3.11851 1.04125 -1.33166 0.80021 2.75099 2.88022 -1.27109 0.67969 0.79857 2.93044 -1.40196 0.40371 0.07575 0.60097 2.78804 -1.54016 0.83020 -0.85048 -1.35002 -3.03070 3.02203 1.34135 1.87375 0.27657 0.07520 -1.52198 -0.36078 -2.19375 1.20600 -0.62698 -2.03502 -0.22717 -0.39897 1.40887 2.31272 0.47201 0.52089 -1.31982 0.50728 -1.23123 -1.00535 0.58673 1.47145 -0.20989 -0.34160 -2.02293 1.84486 0.01774 0.20961 -1.61751 -0.31388 1.25273 -2.15815 -0.59154 -0.71973 1.07408 -1.33060 0.47831 0.47631 2.28521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001394 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.308262e-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 R31 R32 R33 1 1 1 1 2 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 17 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4259 1.4316 1.4231 1.4407 1.9776 1.8824 0.9651 1.8089 1.837 0.9699 1.882 0.9795 1.8259 0.9825 0.9814 0.9702 1.8303 0.9805 0.9692 1.8675 0.9705 1.9194 0.9812 1.862 0.9661 1.8425 0.9806 0.9773 1.7823 0.9857 0.9661 0.98 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 1 6 6 23 8 8 11 9 9 13 3 8 8 17 2 7 7 13 9 9 21 23 23 24 5 11 11 26 19 19 29 1 1 1 1 1 1 2 3 5 5 5 5 5 5 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 17 14 6 23 30 23 30 30 11 14 14 13 15 15 10 17 24 24 16 13 19 19 21 29 29 24 26 26 22 26 27 27 29 30 30 107.4061 108.1178 112.5319 108.1441 108.4617 111.9931 112.6216 134.2891 111.7234 117.6033 115.5656 105.475 109.5224 95.5013 99.6084 88.812 103.5354 98.3818 93.4756 102.3999 165.7555 103.7486 90.6773 92.0918 166.3306 93.8087 103.5822 93.5271 104.4673 94.1037 105.3729 102.5476 96.112 101.0341 173.0521 92.4226 103.9632 104.6702 98.0132 88.8889 105.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 12 10 12 18 16 22 20 5 10 12 10 12 18 16 22 20 8 9 11 13 19 24 26 29 30 8 9 11 13 19 24 26 29 16 20 25 18 28 22 25 28 28 16 20 25 18 28 22 25 28 1 1 5 1 1 1 3 1 7 1 1 5 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.2404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5774 171.3742 164.734 169.7978 162.4413 173.0939 177.1804 171.0861 184.7018 184.1858 178.227 175.3038 174.9809 186.056 185.0543 186.7776 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 11 8 24 8 8 17 17 7 7 13 13 9 9 21 21 24 26 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 17 14 23 23 23 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 14 14 17 17 22 22 22 22 28 28 28 28 28 28 28 28 23 23 25 25 25 17 17 17 14 14 14 6 23 30 6 23 30 6 23 30 16 10 22 22 22 19 29 19 29 19 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 3 3 2 2 23 26 23 26 29 30 29 30 19 30 19 30 5 5 11 27 11 48.376 164.8603 -70.922 -62.1675 -178.6344 59.7056 -76.3039 45.8656 157.5843 165.0146 -72.816 38.9028 45.7457 167.9151 -80.3661 23.146 4.3114 34.4133 159.7327 -88.242 47.5921 -48.6759 -77.3365 -173.6045 173.1435 76.8755 107.3767 15.8657 4.3321 -87.179 -20.7017 -125.7278 69.0641 -35.962 -116.6009 -13.0173 -22.8675 80.7161 132.4973 27.0444 29.8329 -75.62 29.0458 -70.5517 -57.628 33.5818 84.3273 -12.011 -19.5519 -115.8902 105.6928 1.0095 12.0106 -92.6727 -17.9724 71.777 -123.6384 -33.889 -41.2338 61.5357 -76.2508 27.4021 27.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0329853381 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:-.4495,-1.0736,1.3782;-1.6088,-.7341,2.1131;.276,.1042,1.1076;.3434,-1.9031,2.1978;-.7694,-1.6893,.1102;-1.3175,-2.4744,.2085;2.6589,-1.6901,1.4754;-2.4871,1.9601,.5067;2.1728,.7362,-1.3841;-.8884,2.799,.2101;-.9351,2.7416,-.7672;3.1955,1.0321,.0205;3.259,.1012,.3292;-.3533,2.0393,.4664;2.5637,1.4384,.622;-3.2661,1.3708,.5735;-2.9768,.6862,1.1869;3.2539,-1.6308,.721;2.6983,-1.9215,-.0373;1.5663,.4633,-2.1082;.6891,.579,-1.7295;-2.3761,.0397,-1.732;-1.7368,-.548,-1.3025;-2.8095,.4798,-.9737;-1.2061,2.4255,-2.517;-1.5747,1.5327,-2.3439;-.3217,2.263,-2.8603;1.59,-2.2329,-1.3725;1.6429,-1.3366,-1.7603;.7556,-2.1963,-.8715; 0.000000 1.413942 0.000000 1.409569 2.294827 0.000000 1.410166 2.277033 2.285310 0.000000 1.445405 2.372463 2.303061 2.375312 0.000000 2.020863 2.596376 3.161774 2.653738 0.962564 0.000000 3.170389 4.419648 3.005469 2.434862 3.690017 4.246312 0.000000 3.756954 3.257419 3.382291 5.079000 4.052859 4.595858 6.383008 0.000000 4.216949 5.356582 3.194681 4.810742 4.095409 5.002654 3.781526 5.175671 0.000000 4.068708 4.077167 3.069731 5.251541 4.490960 5.290841 5.859705 1.829581 4.020918 0.000000 4.403935 4.564047 3.455057 5.656826 4.519978 5.320272 6.130727 2.154525 3.749888 0.980021 0.000000 4.423066 5.529888 3.250584 4.635794 4.809771 5.718187 3.132853 5.778363 1.762510 4.453840 4.539307 0.000000 4.029124 5.251249 3.082931 4.001211 4.413794 5.252856 2.209621 6.041940 2.125751 4.949158 5.075954 0.982821 0.000000 3.245129 3.461153 2.133450 4.361870 3.768584 4.622747 4.898910 2.135628 3.391725 0.963971 1.534126 3.715838 4.101734 0.000000 3.995216 4.934881 2.692512 4.310321 4.599331 5.526745 3.244188 5.078991 2.161156 3.733418 3.983756 0.962347 1.535397 2.982340 0.000000 3.815219 3.089935 3.799458 5.136695 3.976472 4.326205 6.729594 0.979113 5.815222 2.797359 3.018287 6.494087 6.652011 2.990463 5.830440 0.000000 3.085554 2.178665 3.305381 4.330167 3.416829 3.701351 6.122935 1.524917 5.755949 3.127202 3.494498 6.291063 6.321666 3.038539 5.619819 0.963646 0.000000 3.802323 5.136896 3.468091 3.275073 4.069784 4.676728 0.962634 6.774897 3.347099 6.086296 6.235439 2.754058 1.775699 5.152299 3.147388 7.179258 6.663852 0.000000 3.554067 4.958351 3.358875 3.246803 3.478531 4.061061 1.530837 6.500070 3.025482 5.933730 5.956459 2.995715 2.130753 5.025343 3.426678 6.840056 6.364376 0.984071 0.000000 4.310567 5.416149 3.483576 5.063353 3.874318 4.723708 4.321217 5.050549 0.983184 4.105579 3.639573 2.740312 2.989603 3.577361 3.065950 5.600661 5.616679 3.903560 3.355188 0.000000 3.699445 4.665887 2.906097 4.658852 3.264498 4.135906 4.393231 4.122613 1.531502 3.343482 2.870724 3.090335 3.327418 2.835701 3.127751 4.644815 4.685671 4.179347 3.626745 0.962464 0.000000 3.824257 3.996584 3.886004 5.158892 2.994148 3.347729 6.215325 2.951593 4.615034 3.687592 3.210539 5.924423 6.000602 3.594873 5.647982 2.806998 3.049373 6.364344 5.698038 3.982883 3.112236 0.000000 3.019902 3.423098 3.207070 4.291397 2.057732 2.483964 5.323789 3.182253 4.115927 3.769626 3.427975 5.345528 5.295508 3.425988 5.113151 3.088689 3.042678 5.493105 4.812179 3.547158 2.708759 0.968819 0.000000 3.676191 3.527595 3.740757 5.067347 3.168899 3.514413 6.372550 2.118260 5.005766 3.235861 2.944834 6.111785 6.218396 3.246421 5.686589 1.842919 2.176889 6.640154 6.081017 4.520518 3.580664 0.977991 1.521554 0.000000 5.290440 5.619862 4.552181 6.585387 4.901436 5.607990 6.914824 3.316612 3.943875 2.770784 1.798687 5.268288 5.782830 3.126847 5.003953 3.860953 4.458579 6.843224 6.347392 3.421052 2.760643 2.770685 3.255472 2.956048 0.000000 4.681112 5.000406 4.168711 6.009239 4.129406 4.757875 6.549501 3.023359 3.949624 2.932107 2.087286 5.347540 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4.578215 4.325617 5.566559 5.145557 3.016193 2.131947 3.042996 2.905671 3.943082 3.019067 4.458919 5.283609 4.637164 5.000109 0.973934 1.521885 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 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5.341116 3.979187 5.598113 3.760081 4.496428 5.400732 4.103620 3.508880 3.166214 2.266449 4.977686 5.043950 3.228592 4.709358 4.710236 4.880780 5.304530 4.443997 2.778580 2.388696 3.160432 3.141298 3.604433 0.966069 1.545068 0.000000 3.640001 4.947700 3.531138 4.066462 2.807111 3.240075 3.119536 5.445514 3.012019 4.685885 4.193481 3.833167 3.359524 4.125342 3.807908 5.865531 5.549825 2.830628 1.862047 2.817601 3.230333 4.240364 3.561934 4.826451 3.631898 3.626930 2.788267 0.000000 3.813222 5.094184 3.322064 4.342890 3.234154 3.867619 3.439613 5.150937 2.149264 4.093836 3.620541 3.308403 3.047046 3.588955 3.340047 5.716382 5.486214 3.094610 2.221777 1.842538 2.296081 4.406282 3.829426 4.868478 3.247849 3.472351 2.370610 0.979964 0.000000 2.781072 4.030296 2.882077 3.377604 1.837030 2.343285 2.899310 4.728045 3.298682 4.252173 3.826309 3.891200 3.468249 3.639140 3.626874 5.047942 4.672960 2.929107 2.086587 3.211488 3.390677 3.478043 2.698897 4.021943 3.427578 3.193145 2.768944 0.978407 1.553797 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:-.0721,-1.668,.0081;1.0111,-2.4932,-.4148;-.2181,-.6235,-.96;-1.2585,-2.4537,-.0054;.1622,-1.0667,1.2961;.0379,-1.6999,2.0138;-2.8138,-1.3351,.5736;2.8282,.0051,-1.3469;-1.9195,2.0303,-1.028;1.617,1.3962,-1.7204;1.6811,1.8993,-.8802;-2.712,.5485,-1.7421;-3.1171,.1941,-.9226;.8876,.7772,-1.5593;-1.8793,.0552,-1.7928;3.3102,-.7767,-1.0065;2.6173,-1.4484,-.9043;-3.3935,-.5789,.7548;-2.8046,.0584,1.2127;-1.4423,2.7295,-.5293;-.542,2.7033,-.8786;2.6588,.1203,1.6329;1.7821,-.3169,1.589;3.0791,-.1624,.7972;1.7441,2.5927,.8125;2.0817,1.7476,1.1912;.8177,2.6297,1.084;-1.444,1.1749,1.8206;-1.3872,1.7603,1.0367;-.8029,.4564,1.6473; 0.5431322 0.4292967 0.3382379 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= 396 396 396 396 396 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= 1.65D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 396 398 399 399 MxSgAt= 30 MxSgA2= 30. 1 -1.14055578e-01 -3.62905192e-01 2.72824922e-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 -0.001208588 -0.001989969 -0.007121851 -0.009288070 0.003139979 0.003638061 0.003848708 0.009933142 -0.001942573 0.006363413 -0.006132206 0.004747534 0.000429840 -0.000284262 -0.005238429 -0.000998419 -0.000903731 0.001364643 -0.003003191 -0.000514244 0.003578957 0.001732701 0.002134995 -0.000098484 0.001142311 0.000442990 0.000994130 -0.001387266 0.002507389 0.001381958 -0.000214644 0.000449940 -0.002367223 0.002305428 0.001384910 -0.001726307 0.000655717 -0.002126557 0.000571859 0.002951785 -0.004408840 0.002201194 -0.002281723 0.001823485 0.002248076 -0.002742972 0.000988619 -0.001660180 0.001745084 -0.004193090 0.003524363 0.003454780 0.000341821 -0.000379289 -0.001104797 -0.000818390 -0.001560407 0.001354045 -0.000399808 -0.003110412 -0.003989342 0.000795104 0.000669270 -0.000721403 0.001010894 -0.003457869 0.003463085 -0.003592835 0.003341149 -0.001617532 0.001027915 0.001837946 -0.001044340 0.001933035 0.000645753 -0.001111914 -0.002614582 0.000172581 0.002763485 0.000072198 -0.001987843 0.002589153 -0.002728504 -0.001702929 0.000327626 0.001839621 -0.001509791 -0.004412961 0.000880982 0.002946115 0.009933142 0.002882458 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59543978733 -1012.59544192296 -0.000002135630 -1012.59544193135 -0.000000008391 -1012.59544194151 -0.000000010156 -1012.59544194205 -0.000000000539 -1012.59544194207 -0.000000000019 -1012.59544194 6 1.009309111024e+03 -4.587009031973e+03 1.478966316932e+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) PT60777.900S Tue Aug 1 19:59:28 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 0.977744 -0.466570 -0.473042 -0.458362 -0.833451 0.313169 0.308359 0.383269 0.422820 -0.739376 0.416737 -0.717868 0.411539 0.323555 0.306641 -0.718656 0.318198 -0.727533 0.404684 -0.735503 0.313954 -0.749851 0.372480 0.378059 -0.714549 0.387850 0.315065 -0.779410 0.382505 0.377546 -1.00000 -24.64954 -24.64353 -24.64191 -19.12155 -19.12082 -19.12017 -19.11972 -19.11821 -19.11741 -19.11669 -19.11322 -19.11077 -6.85628 -1.19913 -1.15757 -1.15258 -1.02080 -1.01821 -1.01234 -1.00748 -1.00597 -1.00345 -0.99999 -0.99177 -0.98928 -0.57941 -0.53763 -0.53186 -0.53062 -0.52569 -0.52475 -0.52309 -0.51963 -0.51813 -0.51410 -0.49961 -0.49315 -0.43891 -0.42886 -0.42005 -0.41531 -0.41030 -0.40718 -0.40343 -0.40109 -0.39692 -0.39484 -0.39262 -0.38317 -0.37986 -0.37029 -0.35560 -0.32310 -0.32182 -0.31991 -0.31912 -0.31880 -0.31575 -0.31499 -0.31193 -0.31047 -0.00515 0.02384 0.02686 0.03000 0.06382 0.07199 0.07856 0.08472 0.09179 0.11908 0.11980 0.12209 0.12704 0.13472 0.13517 0.14332 0.14463 0.16201 0.16542 0.16909 0.17354 0.17537 0.17833 0.18556 0.19383 0.19811 0.20004 0.20873 0.21131 0.21284 0.21722 0.22348 0.23065 0.23476 0.24717 0.25042 0.25216 0.25484 0.25781 0.26099 0.26182 0.27037 0.27625 0.27912 0.28110 0.28413 0.28818 0.29242 0.29574 0.30182 0.30948 0.31769 0.32062 0.32416 0.33424 0.35444 0.36030 0.36389 0.38812 0.40024 0.42207 0.42959 0.43259 0.46321 0.47378 0.48165 0.48673 0.50273 0.51159 0.51782 0.51973 0.52466 0.53323 0.53942 0.54429 0.55343 0.55981 0.56668 0.57366 0.58800 0.59414 0.59664 0.61329 0.62789 0.64213 0.65519 0.66410 0.66643 0.67200 0.67996 0.68641 0.70560 0.72442 0.77686 0.94607 0.95018 0.95951 0.96803 0.97311 0.98137 0.98926 0.99522 1.00320 1.00802 1.01536 1.02965 1.04906 1.05228 1.05439 1.06006 1.06527 1.07305 1.08224 1.08560 1.10016 1.10436 1.11382 1.12321 1.13861 1.14921 1.17155 1.18725 1.20077 1.24191 1.24483 1.26304 1.27146 1.27977 1.29812 1.30434 1.31958 1.32904 1.34212 1.35489 1.35884 1.36557 1.36879 1.37469 1.38714 1.38806 1.40080 1.41024 1.41526 1.42455 1.43263 1.44743 1.45206 1.45354 1.46508 1.47777 1.48333 1.48694 1.49388 1.50733 1.52803 1.53843 1.55559 1.57370 1.57694 1.59650 1.60351 1.61035 1.62687 1.64725 1.65776 1.66303 1.67371 1.68926 1.70485 1.73607 1.74781 1.75960 1.77144 1.77969 1.80489 1.81163 1.82534 1.85312 1.97195 2.05322 2.06787 2.10324 2.12486 2.13340 2.15190 2.17182 2.20972 2.23572 2.25432 2.26934 2.28873 2.30498 2.31178 2.35369 2.37138 2.38364 2.38958 2.40596 2.42830 2.47053 2.49552 2.63752 2.65548 2.67212 2.68697 2.69471 2.70269 2.70869 2.71308 2.72667 2.74926 2.75652 2.77387 2.78098 2.79332 2.80660 2.82897 2.83576 3.07459 3.08847 3.09282 3.10682 3.11062 3.12435 3.13132 3.13497 3.13696 3.14193 3.14935 3.14991 3.15800 3.16301 3.17530 3.18835 3.20773 3.21705 3.24366 3.30736 3.33705 3.34150 3.34430 3.36778 3.37114 3.38269 3.38676 3.53631 3.67257 3.67748 3.71299 3.73187 3.74291 3.76229 3.78548 3.79207 3.80205 3.80968 3.82778 3.83874 3.85092 3.86437 3.87639 3.89160 3.91144 3.91542 3.92603 3.93154 3.93889 3.94219 3.94901 3.95702 3.97666 3.97928 4.09632 4.21500 4.23679 4.35880 4.65643 4.67334 5.02527 5.03140 5.03915 5.04309 5.04748 5.05853 5.08394 5.09892 5.17394 5.31915 5.34173 5.35944 5.40925 5.42401 5.43844 5.45007 5.47261 5.48517 5.58113 5.67205 5.67833 5.68491 5.70594 5.71836 5.72121 5.74149 5.78974 6.34203 6.34971 6.40529 6.42502 6.44367 6.47305 6.56369 6.65247 6.67716 14.55880 49.89418 49.90272 49.91109 49.91594 49.93613 49.94174 49.95828 49.96330 49.97559 66.83490 66.85225 66.86530 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 1.015344 -0.446558 -0.512695 -0.455105 -0.805877 0.334230 0.308699 0.374758 0.392173 -0.726055 0.392739 -0.696013 0.376472 0.326929 0.309947 -0.723274 0.322112 -0.707910 0.374815 -0.712608 0.298661 -0.774885 0.386176 0.364580 -0.726702 0.409250 0.302239 -0.813141 0.407429 0.404270 -1.00000 -1.57172656e-01 -8.13765990e-01 6.92300142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3995 -2.0684 1.7597 2.7448 -143.4658 -112.1628 -102.7813 1.4841 0.8095 -6.4715 -23.9959 7.3072 16.6887 1.4841 0.8095 -6.4715 -2.4499 -40.9028 5.0405 -3.0798 -12.0824 1.0221 -4.1044 -36.2929 11.6511 -9.4580 -2832.6205 -1692.8353 -883.0536 21.0217 26.8000 -2.9251 -33.5077 -15.6921 -19.2384 -710.7661 -681.4217 -383.2879 -0.7720 -8.4576 9.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5954419 4.89E-9 1.747E-5 -14.0738478,10.8422959,3.2315518,10.4623187,-0.2333481,1.7463551 C01[X(B1F3H17O9)] -0.2406846 -1.0123637 0.2887708 -0.000032059 -0.000002588 0.000009209 -0.000000985 -0.000013863 -0.000019117 -0.000010090 0.000011228 0.000008896 0.000002092 -0.000021900 -0.000006711 0.000009156 0.000010355 -0.000037947 -0.000014486 -0.000002281 -0.000038338 -0.000015091 -0.000010274 0.000003307 0.000006367 -0.000000509 0.000002238 0.000002217 -0.000004107 0.000027826 0.000007005 0.000022115 0.000030130 -0.000007739 -0.000016239 -0.000024414 -0.000003365 0.000012007 0.000016640 -0.000007842 -0.000038910 0.000010404 -0.000018970 -0.000024776 0.000006491 -0.000009449 -0.000012429 0.000025417 0.000008619 0.000011272 -0.000010266 -0.000033546 -0.000044591 -0.000024971 0.000014588 0.000010412 0.000008006 -0.000005884 0.000011820 -0.000019731 0.000003518 0.000008152 0.000007481 0.000008486 0.000025446 0.000020238 0.000034660 0.000015721 -0.000011759 -0.000024478 -0.000022311 -0.000007505 -0.000006927 -0.000005266 -0.000003985 0.000020407 0.000027815 0.000009304 0.000008740 0.000030993 -0.000014773 0.000020058 0.000006483 0.000002455 0.000023356 0.000001131 0.000021345 0.000017572 0.000023135 0.000007832 0.000004069 -0.000008040 0.000002299 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:-.3868,-.86,1.3429;-1.5238,-.565,2.1512;.2649,.3809,1.0515;.5058,-1.66,2.1099;-.7433,-1.4915,.098;-.9709,-2.4211,.2215;2.1269,-2.0946,1.0195;-2.3101,2.0664,.4572;2.5972,1.1814,-.9137;-.7102,2.6414,-.35;-.8296,2.2545,-1.244;3.0963,.7203,.7811;3.1831,-.2469,.6463;-.2388,1.9471,.1368;2.1963,.8017,1.1315;-3.0548,1.571,.8565;-2.6179,.9093,1.4161;2.8326,-2.058,.3552;2.3512,-1.8922,-.4836;2.2274,1.3073,-1.8151;1.4633,1.8838,-1.6842;-2.8229,-.287,-1.3091;-2.1158,-.7789,-.8404;-3.0954,.3767,-.6455;-1.0965,1.2904,-2.7768;-1.733,.6823,-2.3333;-.2868,.7716,-2.8699;1.2471,-1.3336,-1.8751;1.5401,-.3993,-1.9152;.4927,-1.3361,-1.2521; Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization acidity/ CONF5 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:-.3868,-.86,1.3429;-1.5238,-.565,2.1512;.2649,.3809,1.0515;.5058,-1.66,2.1099;-.7433,-1.4915,.098;-.9709,-2.4211,.2215;2.1269,-2.0946,1.0195;-2.3101,2.0664,.4572;2.5972,1.1814,-.9137;-.7102,2.6414,-.35;-.8296,2.2545,-1.244;3.0963,.7203,.7811;3.1831,-.2469,.6463;-.2388,1.9471,.1368;2.1963,.8017,1.1315;-3.0548,1.571,.8565;-2.6179,.9093,1.4161;2.8326,-2.058,.3552;2.3512,-1.8922,-.4836;2.2274,1.3073,-1.8151;1.4633,1.8838,-1.6842;-2.8229,-.287,-1.3091;-2.1158,-.7789,-.8404;-3.0954,.3767,-.6455;-1.0965,1.2904,-2.7768;-1.733,.6823,-2.3333;-.2868,.7716,-2.8699;1.2471,-1.3336,-1.8751;1.5401,-.3993,-1.9152;.4927,-1.3361,-1.2521; Optimization acidity/ CONF5 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/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 17 14 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4259 1.4316 1.4231 1.4407 1.9776 1.8824 0.9651 1.8089 1.837 0.9699 1.882 0.9795 1.8259 0.9825 0.9814 0.9702 1.8303 0.9805 0.9692 1.8675 0.9705 1.9194 0.9812 1.862 0.9661 1.8425 0.9806 0.9773 1.7823 0.9857 0.9661 0.98 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 1 6 6 23 8 8 11 9 9 13 3 8 8 17 2 7 7 13 9 9 21 23 23 24 5 11 11 26 19 19 29 1 1 1 1 1 1 2 3 5 5 5 5 5 5 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 17 14 6 23 30 23 30 30 11 14 14 13 15 15 10 17 24 24 16 13 19 19 21 29 29 24 26 26 22 26 27 27 29 30 30 107.4061 108.1178 112.5319 108.1441 108.4617 111.9931 112.6216 134.2891 111.7234 117.6033 115.5656 105.475 109.5224 95.5013 99.6084 88.812 103.5354 98.3818 93.4756 102.3999 165.7555 103.7486 90.6773 92.0918 166.3306 93.8087 103.5822 93.5271 104.4673 94.1037 105.3729 102.5476 96.112 101.0341 173.0521 92.4226 103.9632 104.6702 98.0132 88.8889 105.0113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 18 16 22 20 5 10 12 10 12 18 16 22 20 5 8 9 11 13 19 24 26 29 30 8 9 11 13 19 24 26 29 30 16 20 25 18 28 22 25 28 28 16 20 25 18 28 22 25 28 28 1 1 5 1 1 1 3 1 7 1 1 5 1 1 1 3 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5774 171.3742 164.734 169.7978 162.4413 173.0939 177.1804 171.0861 184.7018 184.1858 178.227 175.3038 174.9809 186.056 185.0543 186.7776 177.4768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 11 8 24 8 8 17 17 7 7 13 13 9 9 21 21 24 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 17 14 23 23 23 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 14 14 17 17 22 22 22 22 28 28 28 28 28 28 28 28 23 23 25 25 25 25 17 17 17 14 14 14 6 23 30 6 23 30 6 23 30 16 10 22 22 22 19 29 19 29 19 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 3 3 2 2 23 26 23 26 29 30 29 30 19 30 19 30 5 5 11 27 11 27 48.376 164.8603 -70.922 -62.1675 -178.6344 59.7056 -76.3039 45.8656 157.5843 165.0146 -72.816 38.9028 45.7457 167.9151 -80.3661 23.146 4.3114 34.4133 159.7327 -88.242 47.5921 -48.6759 -77.3365 -173.6045 173.1435 76.8755 107.3767 15.8657 4.3321 -87.179 -20.7017 -125.7278 69.0641 -35.962 -116.6009 -13.0173 -22.8675 80.7161 132.4973 27.0444 29.8329 -75.62 29.0458 -70.5517 -57.628 33.5818 84.3273 -12.011 -19.5519 -115.8902 105.6928 1.0095 12.0106 -92.6727 -17.9724 71.777 -123.6384 -33.889 -41.2338 61.5357 -76.2508 27.4021 27.2797 130.9326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00015 0.00020 0.00140 0.00171 0.00202 0.00230 0.00280 0.00311 0.00317 0.00352 0.00393 0.00446 0.00458 0.00569 0.00590 0.00661 0.00702 0.00786 0.00830 0.00877 0.00948 0.00970 0.00978 0.01069 0.01131 0.01216 0.01231 0.01262 0.01315 0.01327 0.01372 0.01473 0.01520 0.01566 0.01641 0.01686 0.01773 0.01816 0.01921 0.02031 0.02113 0.02235 0.02809 0.03106 0.03264 0.03551 0.04482 0.04725 0.04980 0.05579 0.05626 0.06371 0.06410 0.06605 0.06868 0.07472 0.08770 0.09314 0.11240 0.17704 0.20821 0.21785 0.25544 0.36557 0.40586 0.42913 0.43355 0.44071 0.44443 0.45009 0.45617 0.45872 0.46396 0.46810 0.47275 0.49149 0.50174 0.50652 0.51228 0.52588 0.52600 0.58751 1.01538 Angle between quadratic step and forces= 78.17 degrees. 1 2 3 0.00202867 0.00001022 0.00000000 0.00002099 0.00000373 0.00000373 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69448 2.70529 2.68925 2.72245 3.73711 3.55726 1.82375 3.41838 3.47148 1.83282 3.55644 1.85092 3.45041 1.85664 1.85464 1.83335 3.45885 1.85279 1.83157 3.52904 1.83393 3.62717 1.85420 3.51876 1.82559 3.48189 1.85307 1.84677 3.36797 1.86271 1.82561 1.85186 1.84892 1.87459 1.88701 1.96405 1.88747 1.89301 1.95465 1.96562 2.34379 1.94994 2.05256 2.01700 1.84089 1.91153 1.66681 1.73849 1.55006 1.80703 1.71709 1.63146 1.78722 2.89298 1.81076 1.58262 1.60730 2.90302 1.63727 1.80785 1.63236 1.82330 1.64242 1.83910 1.78979 1.67747 1.76338 3.02033 1.61308 1.81450 1.82684 1.71065 1.55140 1.83279 2.93635 2.99459 2.99104 2.87515 2.96353 2.83514 3.02106 3.09238 2.98602 3.22365 3.21465 3.11065 3.05963 3.05399 3.24729 3.22981 3.25988 3.09755 0.84432 2.87736 -1.23782 -1.08503 -3.11776 1.04206 -1.33175 0.80050 2.75036 2.88005 -1.27088 0.67898 0.79841 2.93067 -1.40265 0.40397 0.07525 0.60063 2.78786 -1.54011 0.83064 -0.84956 -1.34978 -3.02997 3.02192 1.34173 1.87408 0.27691 0.07561 -1.52156 -0.36131 -2.19436 1.20540 -0.62765 -2.03507 -0.22719 -0.39911 1.40876 2.31251 0.47201 0.52068 -1.31982 0.50695 -1.23136 -1.00580 0.58611 1.47179 -0.20963 -0.34124 -2.02267 1.84469 0.01762 0.20962 -1.61744 -0.31368 1.25275 -2.15790 -0.59147 -0.71967 1.07400 -1.33083 0.47826 0.47612 2.28520 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00003 0.00004 0.00015 0.00111 -0.00271 0.00002 0.00036 -0.00145 0.00003 -0.00043 0.00002 -0.00050 0.00006 0.00006 0.00007 -0.00038 0.00018 -0.00003 -0.00267 -0.00001 0.00069 0.00019 -0.00340 0.00001 -0.00028 -0.00003 -0.00004 0.00102 -0.00007 0.00004 0.00003 0.00008 0.00002 0.00009 -0.00005 -0.00011 -0.00002 0.00006 -0.00050 -0.00200 -0.00002 0.00049 0.00000 -0.00304 -0.00144 0.00410 0.00109 -0.00075 -0.00011 0.00045 0.00090 0.00001 0.00228 0.00024 -0.00048 -0.00170 0.00108 0.00115 -0.00014 -0.00048 0.00003 -0.00100 0.00166 0.00002 -0.00026 0.00101 -0.00061 -0.00111 -0.00064 -0.00011 0.00093 0.00132 -0.00007 0.00128 0.00061 -0.00068 0.00128 -0.00035 -0.00094 -0.00129 -0.00006 0.00123 0.00085 0.00020 0.00108 0.00008 0.00031 0.00027 -0.00150 0.00055 0.00121 0.00134 0.00127 0.00138 -0.00520 -0.00527 -0.00526 0.00161 -0.00223 0.00362 0.00162 -0.00221 0.00364 0.00174 -0.00210 0.00376 -0.01181 0.01633 0.01482 0.01260 0.01180 -0.00368 -0.00537 -0.00288 -0.00456 -0.00079 -0.00248 -0.00183 0.00005 -0.00164 0.00024 0.00227 0.00269 0.00166 0.00208 0.00085 0.00072 0.00186 0.00173 0.00033 -0.00120 0.00016 -0.00137 -0.01071 -0.01165 0.01389 0.01298 -0.00132 -0.00100 -0.00170 -0.00138 0.00124 0.00125 0.00011 0.00012 -0.00022 0.00131 -0.00009 0.00144 -0.01245 -0.01146 -0.00051 -0.00150 -0.00048 -0.00147 -0.00012 0.00003 0.00004 0.00014 0.00111 -0.00272 0.00002 0.00035 -0.00145 0.00003 -0.00043 0.00002 -0.00050 0.00006 0.00007 0.00007 -0.00038 0.00018 -0.00003 -0.00267 -0.00000 0.00068 0.00019 -0.00340 0.00001 -0.00028 -0.00004 -0.00005 0.00102 -0.00007 0.00004 0.00003 0.00008 0.00002 0.00010 -0.00005 -0.00011 -0.00002 0.00006 -0.00050 -0.00201 -0.00002 0.00048 -0.00000 -0.00304 -0.00144 0.00410 0.00109 -0.00076 -0.00010 0.00045 0.00090 0.00001 0.00228 0.00023 -0.00048 -0.00170 0.00107 0.00115 -0.00014 -0.00048 0.00004 -0.00100 0.00166 0.00001 -0.00026 0.00101 -0.00062 -0.00111 -0.00065 -0.00012 0.00093 0.00132 -0.00007 0.00127 0.00061 -0.00068 0.00128 -0.00035 -0.00094 -0.00130 -0.00006 0.00123 0.00085 0.00020 0.00108 0.00008 0.00031 0.00027 -0.00150 0.00055 0.00121 0.00134 0.00126 0.00138 -0.00520 -0.00526 -0.00525 0.00160 -0.00223 0.00362 0.00162 -0.00221 0.00364 0.00174 -0.00210 0.00376 -0.01181 0.01633 0.01483 0.01260 0.01180 -0.00368 -0.00537 -0.00288 -0.00456 -0.00079 -0.00247 -0.00183 0.00005 -0.00165 0.00023 0.00227 0.00269 0.00165 0.00207 0.00085 0.00072 0.00186 0.00173 0.00033 -0.00120 0.00016 -0.00137 -0.01072 -0.01166 0.01389 0.01299 -0.00132 -0.00100 -0.00169 -0.00137 0.00124 0.00125 0.00011 0.00012 -0.00022 0.00131 -0.00009 0.00144 -0.01244 -0.01146 -0.00050 -0.00150 -0.00048 -0.00148 2.69436 2.70532 2.68929 2.72259 3.73822 3.55455 1.82377 3.41873 3.47004 1.83285 3.55601 1.85094 3.44990 1.85670 1.85471 1.83341 3.45847 1.85297 1.83155 3.52636 1.83393 3.62785 1.85439 3.51536 1.82561 3.48161 1.85303 1.84672 3.36899 1.86264 1.82564 1.85189 1.84900 1.87461 1.88711 1.96401 1.88736 1.89299 1.95471 1.96511 2.34177 1.94992 2.05305 2.01700 1.83784 1.91009 1.67091 1.73958 1.54930 1.80694 1.71754 1.63235 1.78723 2.89526 1.81099 1.58214 1.60561 2.90408 1.63842 1.80771 1.63188 1.82333 1.64142 1.84076 1.78981 1.67721 1.76439 3.01971 1.61197 1.81386 1.82672 1.71158 1.55273 1.83272 2.93762 2.99520 2.99037 2.87643 2.96318 2.83419 3.01976 3.09233 2.98724 3.22450 3.21484 3.11172 3.05971 3.05430 3.24756 3.22830 3.26044 3.09877 0.84566 2.87862 -1.23645 -1.09022 -3.12302 1.03680 -1.33015 0.79827 2.75399 2.88167 -1.27309 0.68262 0.80015 2.92858 -1.39890 0.39216 0.09158 0.61545 2.80047 -1.52831 0.82696 -0.85492 -1.35265 -3.03453 3.02113 1.33926 1.87225 0.27696 0.07396 -1.52133 -0.35904 -2.19167 1.20705 -0.62558 -2.03422 -0.22648 -0.39725 1.41050 2.31285 0.47081 0.52084 -1.32119 0.49623 -1.24301 -0.99191 0.59910 1.47047 -0.21063 -0.34293 -2.02404 1.84592 0.01887 0.20974 -1.61732 -0.31390 1.25406 -2.15799 -0.59003 -0.73211 1.06255 -1.33133 0.47676 0.47564 2.28373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.006880 0.002031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.075809e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.1647412515 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) -0.0354539355 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.425860 0.000000 1.431577 2.302982 0.000000 1.423088 2.306568 2.311587 0.000000 1.440657 2.383879 2.330475 2.374077 0.000000 2.009005 2.733987 3.172953 2.515246 0.965086 0.000000 2.819164 4.116809 3.097735 2.001422 3.074178 3.215573 0.000000 3.612068 3.226771 3.134470 4.954479 3.904135 4.689028 6.108762 0.000000 4.261916 5.424617 3.153142 4.646435 4.396207 5.196022 3.832821 5.171515 0.000000 3.902561 4.147159 2.832836 5.102133 4.157178 5.101341 5.688080 1.881987 3.659032 0.000000 4.072855 4.467565 3.158759 5.324977 3.980038 4.901958 5.725274 2.263113 3.606058 0.981435 0.000000 3.865907 4.987490 2.864452 3.760608 4.483396 5.169573 2.986720 5.580875 1.825878 4.411295 4.676251 0.000000 3.688586 4.951901 3.012350 3.362534 4.155246 4.707865 2.160743 5.963473 2.194773 4.949073 5.092392 0.980454 0.000000 3.058825 3.467003 1.882422 4.178387 3.475590 4.430000 4.765606 2.099378 3.119711 0.970167 1.533014 3.611496 4.096698 0.000000 3.078716 4.092337 1.978341 3.142413 3.868830 4.609390 2.899294 4.728874 2.118443 3.745343 4.112199 0.969227 1.519477 2.869032 0.000000 3.641967 2.929571 3.531942 4.968704 3.911104 4.547821 6.349209 0.979464 5.935506 2.845742 3.135429 6.210063 6.500788 2.930748 5.314263 0.000000 2.848361 1.977594 2.953408 4.103676 3.318871 3.902734 5.629684 1.533946 5.718303 3.123825 3.476172 5.752453 5.964979 2.893757 4.823801 0.970475 0.000000 3.574298 4.942988 3.609135 2.941307 3.629593 3.823180 0.969889 6.593056 3.486965 5.927300 5.879319 2.823099 1.867486 5.051908 3.030716 6.934096 6.295860 0.000000 3.449372 4.870211 3.446113 3.191433 3.174026 3.437040 1.533105 6.187334 3.113283 5.472047 5.281141 2.996636 2.162340 4.672568 3.144766 6.558465 6.012350 0.981199 0.000000 4.637287 5.771386 3.595416 5.212916 4.507561 5.317738 4.429247 5.131142 0.982494 3.543418 3.250880 2.799988 3.063985 3.209532 2.989911 5.925209 5.837426 4.049908 3.467751 0.000000 4.484957 5.443353 3.343491 5.279256 4.408857 5.300000 4.855726 4.342565 1.540396 2.660499 2.364012 3.177711 3.595717 2.493388 3.104296 5.192893 5.217046 4.644540 4.060560 0.966063 0.000000 3.646308 3.706492 3.943701 4.965358 2.784853 3.213518 5.761038 2.986848 5.629394 3.736111 3.230584 6.357684 6.316431 3.709354 5.686325 2.862809 2.983227 6.155522 5.479853 5.320054 4.819219 0.000000 2.786164 3.057081 3.254545 4.043955 1.808926 2.266100 4.815638 3.133260 5.104946 3.730188 3.319427 5.660623 5.529175 3.450956 4.998109 3.046833 2.862495 5.248992 4.617396 4.915816 4.540051 0.980600 0.000000 3.580440 3.343372 3.764536 4.970854 3.094408 3.618399 6.012637 2.165166 5.755498 3.302330 3.003080 6.363236 6.440340 3.352417 5.598326 1.919414 2.182190 6.486166 5.902484 5.528675 4.912498 0.977268 1.527421 0.000000 4.701015 5.283006 4.163692 5.928900 4.015970 4.772904 6.021599 3.540369 4.138414 2.804242 1.830342 5.528359 5.691752 3.107382 5.133859 4.136995 4.476635 6.038061 5.222426 3.460193 2.845801 2.760956 3.011714 3.061553 0.000000 4.207702 4.659361 3.941929 5.499099 3.408202 4.091271 5.818093 3.167916 4.584189 2.969387 2.115252 5.746498 5.823165 3.151718 5.240073 3.565332 3.859037 5.964979 5.170042 4.042680 3.475811 1.782254 2.123715 2.190478 0.985706 0.000000 4.518778 5.341116 3.979187 5.598113 3.760081 4.496428 5.400732 4.103620 3.508880 3.166214 2.266449 4.977686 5.043950 3.228592 4.709358 4.710236 4.880780 5.304530 4.443997 2.778580 2.388696 3.160432 3.141298 3.604433 0.966069 1.545068 0.000000 3.640001 4.947700 3.531138 4.066462 2.807111 3.240075 3.119536 5.445514 3.012019 4.685885 4.193481 3.833167 3.359524 4.125342 3.807908 5.865531 5.549825 2.830628 1.862047 2.817601 3.230333 4.240364 3.561934 4.826451 3.631898 3.626930 2.788267 0.000000 3.813222 5.094184 3.322064 4.342890 3.234154 3.867619 3.439613 5.150937 2.149264 4.093836 3.620541 3.308403 3.047046 3.588955 3.340047 5.716382 5.486214 3.094610 2.221777 1.842538 2.296081 4.406282 3.829426 4.868478 3.247849 3.472351 2.370610 0.979964 0.000000 2.781072 4.030296 2.882077 3.377604 1.837030 2.343285 2.899310 4.728045 3.298682 4.252173 3.826309 3.891200 3.468249 3.639140 3.626874 5.047942 4.672960 2.929107 2.086587 3.211488 3.390677 3.478043 2.698897 4.021943 3.427578 3.193145 2.768944 0.978407 1.553797 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:-.0721,-1.668,.0081;1.0111,-2.4932,-.4148;-.2181,-.6235,-.96;-1.2585,-2.4537,-.0054;.1622,-1.0667,1.2961;.0379,-1.6999,2.0138;-2.8138,-1.3351,.5736;2.8282,.0051,-1.3469;-1.9195,2.0303,-1.028;1.617,1.3962,-1.7204;1.6811,1.8993,-.8802;-2.712,.5485,-1.7421;-3.1171,.1941,-.9226;.8876,.7772,-1.5593;-1.8793,.0552,-1.7928;3.3102,-.7767,-1.0065;2.6173,-1.4484,-.9043;-3.3935,-.5789,.7548;-2.8046,.0584,1.2127;-1.4423,2.7295,-.5293;-.542,2.7033,-.8786;2.6588,.1203,1.6329;1.7821,-.3169,1.589;3.0791,-.1624,.7972;1.7441,2.5927,.8125;2.0817,1.7476,1.1912;.8177,2.6297,1.084;-1.444,1.1749,1.8206;-1.3872,1.7603,1.0367;-.8029,.4564,1.6473; 0.5431322 0.4292967 0.3382379 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= 1.65D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 396 398 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59544194204 -1012.59544194 1 1.009309109344e+03 -4.587009029071e+03 1.478966315710e+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= 4.64D+01 1.32D+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= 2.44D+00 2.03D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.37D-02 2.03D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.44D-04 9.66D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.78D-07 5.28D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.51D-10 1.86D-06. 5 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.81D-13 3.83D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.34D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 521 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.548 0.245 121.424 0.232 -0.603 117.155 112.189 0.355 113.958 -0.934 -0.668 108.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9400.100S Tue Aug 1 20:19:10 2023 -24.64954 -24.64353 -24.64191 -19.12155 -19.12082 -19.12017 -19.11972 -19.11821 -19.11741 -19.11669 -19.11322 -19.11077 -6.85628 -1.19913 -1.15757 -1.15258 -1.02080 -1.01821 -1.01234 -1.00748 -1.00597 -1.00345 -0.99999 -0.99177 -0.98928 -0.57941 -0.53763 -0.53186 -0.53062 -0.52569 -0.52475 -0.52309 -0.51963 -0.51813 -0.51410 -0.49961 -0.49315 -0.43891 -0.42886 -0.42005 -0.41531 -0.41030 -0.40718 -0.40343 -0.40109 -0.39692 -0.39484 -0.39262 -0.38317 -0.37986 -0.37029 -0.35560 -0.32310 -0.32182 -0.31991 -0.31912 -0.31880 -0.31575 -0.31499 -0.31193 -0.31047 -0.00515 0.02384 0.02686 0.03000 0.06382 0.07199 0.07856 0.08472 0.09179 0.11908 0.11980 0.12209 0.12704 0.13472 0.13517 0.14332 0.14463 0.16201 0.16542 0.16909 0.17354 0.17537 0.17833 0.18556 0.19383 0.19811 0.20004 0.20873 0.21131 0.21284 0.21722 0.22348 0.23065 0.23476 0.24717 0.25042 0.25216 0.25484 0.25781 0.26099 0.26182 0.27037 0.27625 0.27912 0.28110 0.28413 0.28818 0.29242 0.29574 0.30182 0.30948 0.31769 0.32062 0.32416 0.33424 0.35444 0.36030 0.36389 0.38812 0.40024 0.42207 0.42959 0.43259 0.46321 0.47378 0.48165 0.48673 0.50273 0.51159 0.51782 0.51973 0.52466 0.53323 0.53942 0.54429 0.55343 0.55981 0.56668 0.57366 0.58800 0.59414 0.59664 0.61329 0.62789 0.64213 0.65519 0.66410 0.66643 0.67200 0.67996 0.68641 0.70560 0.72442 0.77686 0.94607 0.95018 0.95951 0.96803 0.97311 0.98137 0.98926 0.99522 1.00320 1.00802 1.01536 1.02965 1.04906 1.05228 1.05439 1.06006 1.06527 1.07305 1.08224 1.08560 1.10016 1.10436 1.11382 1.12321 1.13861 1.14921 1.17155 1.18725 1.20077 1.24191 1.24483 1.26304 1.27146 1.27977 1.29812 1.30434 1.31958 1.32904 1.34212 1.35489 1.35884 1.36557 1.36879 1.37469 1.38714 1.38806 1.40080 1.41024 1.41526 1.42455 1.43263 1.44743 1.45206 1.45354 1.46508 1.47777 1.48333 1.48694 1.49388 1.50733 1.52803 1.53843 1.55559 1.57370 1.57694 1.59650 1.60351 1.61035 1.62687 1.64725 1.65776 1.66303 1.67371 1.68926 1.70485 1.73607 1.74781 1.75960 1.77144 1.77969 1.80489 1.81163 1.82534 1.85312 1.97195 2.05322 2.06787 2.10324 2.12486 2.13340 2.15190 2.17182 2.20972 2.23572 2.25432 2.26934 2.28873 2.30498 2.31178 2.35369 2.37138 2.38364 2.38958 2.40596 2.42830 2.47053 2.49552 2.63752 2.65548 2.67212 2.68697 2.69471 2.70269 2.70869 2.71308 2.72667 2.74926 2.75652 2.77387 2.78098 2.79332 2.80660 2.82897 2.83576 3.07459 3.08847 3.09282 3.10682 3.11062 3.12435 3.13132 3.13497 3.13696 3.14193 3.14935 3.14991 3.15800 3.16301 3.17530 3.18835 3.20773 3.21705 3.24366 3.30736 3.33705 3.34150 3.34430 3.36778 3.37114 3.38269 3.38676 3.53631 3.67257 3.67748 3.71299 3.73187 3.74291 3.76229 3.78548 3.79207 3.80205 3.80968 3.82778 3.83874 3.85092 3.86437 3.87639 3.89160 3.91144 3.91542 3.92603 3.93154 3.93889 3.94219 3.94901 3.95702 3.97666 3.97928 4.09632 4.21500 4.23679 4.35880 4.65643 4.67334 5.02527 5.03140 5.03915 5.04309 5.04748 5.05853 5.08394 5.09892 5.17394 5.31915 5.34173 5.35944 5.40925 5.42401 5.43844 5.45007 5.47261 5.48517 5.58113 5.67205 5.67833 5.68491 5.70594 5.71836 5.72121 5.74149 5.78974 6.34203 6.34971 6.40529 6.42502 6.44367 6.47305 6.56369 6.65247 6.67716 14.55880 49.89418 49.90272 49.91109 49.91594 49.93613 49.94174 49.95828 49.96330 49.97559 66.83490 66.85225 66.86530 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 1.015343 -0.446558 -0.512695 -0.455105 -0.805877 0.334230 0.308699 0.374758 0.392173 -0.726055 0.392739 -0.696013 0.376472 0.326929 0.309947 -0.723274 0.322112 -0.707910 0.374815 -0.712608 0.298661 -0.774885 0.386176 0.364580 -0.726702 0.409250 0.302239 -0.813140 0.407429 0.404270 -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 1.015343 -0.446558 -0.512695 -0.455105 -0.471647 -0.006387 -0.009594 -0.026403 -0.024396 -0.021774 -0.024128 -0.015213 -0.001442 -1.00000 -1.57172586e-01 -8.13766069e-01 6.92300101e-01 1.18548396e+02 2.44972891e-01 1.21424073e+02 2.32140279e-01 -6.02906164e-01 1.17154778e+02 -14.8426 -0.0007 0.0007 0.0010 1.4370 11.9621 33.4696 46.8147 54.3930 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 32.7380 46.4182 54.2271 58.3001 67.0398 69.1469 81.4920 86.3855 96.7623 107.9671 124.9646 128.5735 130.0294 149.0993 170.9357 175.0219 179.3825 185.9554 191.6545 196.0888 202.5084 210.6135 216.6875 230.3164 305.7075 332.6534 345.6847 356.9624 375.1780 382.9593 395.5220 414.4476 437.6242 451.1203 462.4459 486.1605 497.7524 506.4619 513.7730 528.9779 535.5612 554.1957 573.0171 610.2793 618.4563 622.6058 678.8013 703.0904 718.0313 722.6038 741.6567 742.6607 759.6552 871.6703 875.5819 886.2624 942.1753 1031.9645 1132.4148 1631.1504 1638.4197 1644.1982 1645.5664 1649.2434 1653.8806 1655.1078 1663.3545 3356.8374 3421.1008 3459.0229 3464.1451 3492.3574 3496.8502 3513.2478 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scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3868,-.86,1.3429;-1.5238,-.565,2.1512;.2649,.3809,1.0515;.5058,-1.66,2.1099;-.7433,-1.4915,.098;-.9709,-2.4211,.2215;2.1269,-2.0946,1.0195;-2.3101,2.0664,.4572;2.5972,1.1814,-.9137;-.7102,2.6414,-.35;-.8296,2.2545,-1.244;3.0963,.7203,.7811;3.1831,-.2469,.6463;-.2388,1.9471,.1368;2.1963,.8017,1.1315;-3.0548,1.571,.8565;-2.6179,.9093,1.4161;2.8326,-2.058,.3552;2.3512,-1.8922,-.4836;2.2274,1.3073,-1.8151;1.4633,1.8838,-1.6842;-2.8229,-.287,-1.3091;-2.1158,-.7789,-.8404;-3.0954,.3767,-.6455;-1.0965,1.2904,-2.7768;-1.733,.6823,-2.3333;-.2868,.7716,-2.8699;1.2471,-1.3336,-1.8751;1.5401,-.3993,-1.9152;.4927,-1.3361,-1.2521; 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/ CONF5 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 1086.1647412515 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) -0.0354539355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425860 0.000000 1.431577 2.302982 0.000000 1.423088 2.306568 2.311587 0.000000 1.440657 2.383879 2.330475 2.374077 0.000000 2.009005 2.733987 3.172953 2.515246 0.965086 0.000000 2.819164 4.116809 3.097735 2.001422 3.074178 3.215573 0.000000 3.612068 3.226771 3.134470 4.954479 3.904135 4.689028 6.108762 0.000000 4.261916 5.424617 3.153142 4.646435 4.396207 5.196022 3.832821 5.171515 0.000000 3.902561 4.147159 2.832836 5.102133 4.157178 5.101341 5.688080 1.881987 3.659032 0.000000 4.072855 4.467565 3.158759 5.324977 3.980038 4.901958 5.725274 2.263113 3.606058 0.981435 0.000000 3.865907 4.987490 2.864452 3.760608 4.483396 5.169573 2.986720 5.580875 1.825878 4.411295 4.676251 0.000000 3.688586 4.951901 3.012350 3.362534 4.155246 4.707865 2.160743 5.963473 2.194773 4.949073 5.092392 0.980454 0.000000 3.058825 3.467003 1.882422 4.178387 3.475590 4.430000 4.765606 2.099378 3.119711 0.970167 1.533014 3.611496 4.096698 0.000000 3.078716 4.092337 1.978341 3.142413 3.868830 4.609390 2.899294 4.728874 2.118443 3.745343 4.112199 0.969227 1.519477 2.869032 0.000000 3.641967 2.929571 3.531942 4.968704 3.911104 4.547821 6.349209 0.979464 5.935506 2.845742 3.135429 6.210063 6.500788 2.930748 5.314263 0.000000 2.848361 1.977594 2.953408 4.103676 3.318871 3.902734 5.629684 1.533946 5.718303 3.123825 3.476172 5.752453 5.964979 2.893757 4.823801 0.970475 0.000000 3.574298 4.942988 3.609135 2.941307 3.629593 3.823180 0.969889 6.593056 3.486965 5.927300 5.879319 2.823099 1.867486 5.051908 3.030716 6.934096 6.295860 0.000000 3.449372 4.870211 3.446113 3.191433 3.174026 3.437040 1.533105 6.187334 3.113283 5.472047 5.281141 2.996636 2.162340 4.672568 3.144766 6.558465 6.012350 0.981199 0.000000 4.637287 5.771386 3.595416 5.212916 4.507561 5.317738 4.429247 5.131142 0.982494 3.543418 3.250880 2.799988 3.063985 3.209532 2.989911 5.925209 5.837426 4.049908 3.467751 0.000000 4.484957 5.443353 3.343491 5.279256 4.408857 5.300000 4.855726 4.342565 1.540396 2.660499 2.364012 3.177711 3.595717 2.493388 3.104296 5.192893 5.217046 4.644540 4.060560 0.966063 0.000000 3.646308 3.706492 3.943701 4.965358 2.784853 3.213518 5.761038 2.986848 5.629394 3.736111 3.230584 6.357684 6.316431 3.709354 5.686325 2.862809 2.983227 6.155522 5.479853 5.320054 4.819219 0.000000 2.786164 3.057081 3.254545 4.043955 1.808926 2.266100 4.815638 3.133260 5.104946 3.730188 3.319427 5.660623 5.529175 3.450956 4.998109 3.046833 2.862495 5.248992 4.617396 4.915816 4.540051 0.980600 0.000000 3.580440 3.343372 3.764536 4.970854 3.094408 3.618399 6.012637 2.165166 5.755498 3.302330 3.003080 6.363236 6.440340 3.352417 5.598326 1.919414 2.182190 6.486166 5.902484 5.528675 4.912498 0.977268 1.527421 0.000000 4.701015 5.283006 4.163692 5.928900 4.015970 4.772904 6.021599 3.540369 4.138414 2.804242 1.830342 5.528359 5.691752 3.107382 5.133859 4.136995 4.476635 6.038061 5.222426 3.460193 2.845801 2.760956 3.011714 3.061553 0.000000 4.207702 4.659361 3.941929 5.499099 3.408202 4.091271 5.818093 3.167916 4.584189 2.969387 2.115252 5.746498 5.823165 3.151718 5.240073 3.565332 3.859037 5.964979 5.170042 4.042680 3.475811 1.782254 2.123715 2.190478 0.985706 0.000000 4.518778 5.341116 3.979187 5.598113 3.760081 4.496428 5.400732 4.103620 3.508880 3.166214 2.266449 4.977686 5.043950 3.228592 4.709358 4.710236 4.880780 5.304530 4.443997 2.778580 2.388696 3.160432 3.141298 3.604433 0.966069 1.545068 0.000000 3.640001 4.947700 3.531138 4.066462 2.807111 3.240075 3.119536 5.445514 3.012019 4.685885 4.193481 3.833167 3.359524 4.125342 3.807908 5.865531 5.549825 2.830628 1.862047 2.817601 3.230333 4.240364 3.561934 4.826451 3.631898 3.626930 2.788267 0.000000 3.813222 5.094184 3.322064 4.342890 3.234154 3.867619 3.439613 5.150937 2.149264 4.093836 3.620541 3.308403 3.047046 3.588955 3.340047 5.716382 5.486214 3.094610 2.221777 1.842538 2.296081 4.406282 3.829426 4.868478 3.247849 3.472351 2.370610 0.979964 0.000000 2.781072 4.030296 2.882077 3.377604 1.837030 2.343285 2.899310 4.728045 3.298682 4.252173 3.826309 3.891200 3.468249 3.639140 3.626874 5.047942 4.672960 2.929107 2.086587 3.211488 3.390677 3.478043 2.698897 4.021943 3.427578 3.193145 2.768944 0.978407 1.553797 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:-.0721,-1.668,.0081;1.0111,-2.4932,-.4148;-.2181,-.6235,-.96;-1.2585,-2.4537,-.0054;.1622,-1.0667,1.2961;.0379,-1.6999,2.0138;-2.8138,-1.3351,.5736;2.8282,.0051,-1.3469;-1.9195,2.0303,-1.028;1.617,1.3962,-1.7204;1.6811,1.8993,-.8802;-2.712,.5485,-1.7421;-3.1171,.1941,-.9226;.8876,.7772,-1.5593;-1.8793,.0552,-1.7928;3.3102,-.7767,-1.0065;2.6173,-1.4484,-.9043;-3.3935,-.5789,.7548;-2.8046,.0584,1.2127;-1.4423,2.7295,-.5293;-.542,2.7033,-.8786;2.6588,.1203,1.6329;1.7821,-.3169,1.589;3.0791,-.1624,.7972;1.7441,2.5927,.8125;2.0817,1.7476,1.1912;.8177,2.6297,1.084;-1.444,1.1749,1.8206;-1.3872,1.7603,1.0367;-.8029,.4564,1.6473; 0.5431322 0.4292967 0.3382379 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= 1.65D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 396 398 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59544194204 -1012.59544194 1 1.009309112397e+03 -4.587009032153e+03 1.478966315740e+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. PT128.900S Tue Aug 1 20:19:27 2023 -24.64954 -24.64353 -24.64191 -19.12155 -19.12082 -19.12017 -19.11972 -19.11821 -19.11741 -19.11669 -19.11322 -19.11077 -6.85628 -1.19913 -1.15757 -1.15258 -1.02080 -1.01821 -1.01234 -1.00748 -1.00597 -1.00345 -0.99999 -0.99177 -0.98928 -0.57941 -0.53763 -0.53186 -0.53062 -0.52569 -0.52475 -0.52309 -0.51963 -0.51813 -0.51410 -0.49961 -0.49315 -0.43891 -0.42886 -0.42005 -0.41531 -0.41030 -0.40718 -0.40343 -0.40109 -0.39692 -0.39484 -0.39262 -0.38317 -0.37986 -0.37029 -0.35560 -0.32310 -0.32182 -0.31991 -0.31912 -0.31880 -0.31575 -0.31499 -0.31193 -0.31047 -0.00515 0.02384 0.02686 0.03000 0.06382 0.07199 0.07856 0.08472 0.09179 0.11908 0.11980 0.12209 0.12704 0.13472 0.13517 0.14332 0.14463 0.16201 0.16542 0.16909 0.17354 0.17537 0.17833 0.18556 0.19383 0.19811 0.20004 0.20873 0.21131 0.21284 0.21722 0.22348 0.23065 0.23476 0.24717 0.25042 0.25216 0.25484 0.25781 0.26099 0.26182 0.27037 0.27625 0.27912 0.28110 0.28413 0.28818 0.29242 0.29574 0.30182 0.30948 0.31769 0.32062 0.32416 0.33424 0.35444 0.36030 0.36389 0.38812 0.40024 0.42207 0.42959 0.43259 0.46321 0.47378 0.48165 0.48673 0.50273 0.51159 0.51782 0.51973 0.52466 0.53323 0.53942 0.54429 0.55343 0.55981 0.56668 0.57366 0.58800 0.59414 0.59664 0.61329 0.62789 0.64213 0.65519 0.66410 0.66643 0.67200 0.67996 0.68641 0.70560 0.72442 0.77686 0.94607 0.95018 0.95951 0.96803 0.97311 0.98137 0.98926 0.99522 1.00320 1.00802 1.01536 1.02965 1.04906 1.05228 1.05439 1.06006 1.06527 1.07305 1.08224 1.08560 1.10016 1.10436 1.11382 1.12321 1.13861 1.14921 1.17155 1.18725 1.20077 1.24191 1.24483 1.26304 1.27146 1.27977 1.29812 1.30434 1.31958 1.32904 1.34212 1.35489 1.35884 1.36557 1.36879 1.37469 1.38714 1.38806 1.40080 1.41024 1.41526 1.42455 1.43263 1.44743 1.45206 1.45354 1.46508 1.47777 1.48333 1.48694 1.49388 1.50733 1.52803 1.53843 1.55559 1.57370 1.57694 1.59650 1.60351 1.61035 1.62687 1.64725 1.65776 1.66303 1.67371 1.68926 1.70485 1.73607 1.74781 1.75960 1.77144 1.77969 1.80489 1.81163 1.82534 1.85312 1.97195 2.05322 2.06787 2.10324 2.12486 2.13340 2.15190 2.17182 2.20972 2.23572 2.25432 2.26934 2.28873 2.30498 2.31178 2.35369 2.37138 2.38364 2.38958 2.40596 2.42830 2.47053 2.49552 2.63752 2.65548 2.67212 2.68697 2.69471 2.70269 2.70869 2.71308 2.72667 2.74926 2.75652 2.77387 2.78098 2.79332 2.80660 2.82897 2.83576 3.07459 3.08847 3.09282 3.10682 3.11062 3.12435 3.13132 3.13497 3.13696 3.14193 3.14935 3.14991 3.15800 3.16301 3.17530 3.18835 3.20773 3.21705 3.24366 3.30736 3.33705 3.34150 3.34430 3.36778 3.37114 3.38269 3.38676 3.53631 3.67257 3.67748 3.71299 3.73187 3.74291 3.76229 3.78548 3.79207 3.80205 3.80968 3.82778 3.83874 3.85092 3.86437 3.87639 3.89160 3.91144 3.91542 3.92603 3.93154 3.93889 3.94219 3.94901 3.95702 3.97666 3.97928 4.09632 4.21500 4.23679 4.35880 4.65643 4.67334 5.02527 5.03140 5.03915 5.04309 5.04748 5.05853 5.08394 5.09892 5.17394 5.31915 5.34173 5.35944 5.40925 5.42401 5.43844 5.45007 5.47261 5.48517 5.58113 5.67205 5.67833 5.68491 5.70594 5.71836 5.72121 5.74149 5.78974 6.34203 6.34971 6.40529 6.42502 6.44367 6.47305 6.56369 6.65247 6.67716 14.55880 49.89418 49.90272 49.91109 49.91594 49.93613 49.94174 49.95828 49.96330 49.97559 66.83490 66.85225 66.86530 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 1.015344 -0.446558 -0.512695 -0.455105 -0.805877 0.334230 0.308699 0.374758 0.392173 -0.726055 0.392739 -0.696013 0.376472 0.326929 0.309947 -0.723274 0.322112 -0.707910 0.374815 -0.712608 0.298661 -0.774885 0.386176 0.364580 -0.726702 0.409250 0.302239 -0.813141 0.407429 0.404270 -1.00000 -0.3995 -2.0684 1.7597 2.7448 -143.4658 -112.1627 -102.7813 1.4841 0.8095 -6.4715 -23.9959 7.3072 16.6887 1.4841 0.8095 -6.4715 -2.4499 -40.9028 5.0405 -3.0798 -12.0824 1.0221 -4.1044 -36.2929 11.6511 -9.4580 -2832.6205 -1692.8353 -883.0536 21.0217 26.8000 -2.9251 -33.5077 -15.6921 -19.2384 -710.7660 -681.4217 -383.2879 -0.7720 -8.4576 9.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5954419 RMSD=1.182e-09 Dipole=-0.2406846,-1.0123636,0.2887707 Quadrupole=-14.0738469,10.8422954,3.2315514,10.4623186,-0.2333484,1.7463547 PG=C01 [X(B1F3H17O9)] 0 -0.3868301811 -0.8599678053 1.3429062575 0 -1.5238371439 -0.5650235697 2.1511751444 0 0.2649241405 0.3808788244 1.0514800945 0 0.5058440486 -1.6599879571 2.1099009381 0 -0.7432715306 -1.4914526551 0.0980490237 0 -0.9709394337 -2.4211452384 0.2214596604 0 2.1268769355 -2.0946149921 1.019469743 0 -2.3101098101 2.0663950525 0.4572266253 0 2.5972288512 1.1813942228 -0.9136756305 0 -0.7102260682 2.6413757326 -0.3500181478 0 -0.8295761688 2.2544830549 -1.2440449885 0 3.0963096375 0.7203204406 0.7810686047 0 3.1831334502 -0.246941679 0.6463241586 0 -0.2387685776 1.9471092341 0.1367522003 0 2.1963357272 0.8016793728 1.1315387296 0 -3.0547514908 1.5709862165 0.8565124579 0 -2.6178627244 0.9092976537 1.4160826078 0 2.832603512 -2.0579805423 0.3551709312 0 2.3511679117 -1.8922027229 -0.4835717214 0 2.2273722614 1.3073104253 -1.8151441878 0 1.4633356572 1.8838303336 -1.6841873887 0 -2.8228745216 -0.2870139494 -1.3090694802 0 -2.1157722612 -0.7788945627 -0.840416259 0 -3.0954205488 0.3766651274 -0.6455171201 0 -1.096456924 1.2903525918 -2.7768136436 0 -1.7329509706 0.6822810793 -2.3332584678 0 -0.2868096761 0.7715996071 -2.869853129 0 1.2471348531 -1.3336016778 -1.8750803239 0 1.5400679225 -0.399306568 -1.9152396467 0 0.4926935389 -1.3360844461 -1.2521102458 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:-.3868,-.86,1.3429;-1.5238,-.565,2.1512;.2649,.3809,1.0515;.5058,-1.66,2.1099;-.7433,-1.4915,.098;-.9709,-2.4211,.2215;2.1269,-2.0946,1.0195;-2.3101,2.0664,.4572;2.5972,1.1814,-.9137;-.7102,2.6414,-.35;-.8296,2.2545,-1.244;3.0963,.7203,.7811;3.1831,-.2469,.6463;-.2388,1.9471,.1368;2.1963,.8017,1.1315;-3.0548,1.571,.8565;-2.6179,.9093,1.4161;2.8326,-2.058,.3552;2.3512,-1.8922,-.4836;2.2274,1.3073,-1.8151;1.4633,1.8838,-1.6842;-2.8229,-.287,-1.3091;-2.1158,-.7789,-.8404;-3.0954,.3767,-.6455;-1.0965,1.2904,-2.7768;-1.733,.6823,-2.3333;-.2868,.7716,-2.8699;1.2471,-1.3336,-1.8751;1.5401,-.3993,-1.9152;.4927,-1.3361,-1.2521; 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/ CONF5 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 1086.1647412515 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) -0.0354539355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425860 0.000000 1.431577 2.302982 0.000000 1.423088 2.306568 2.311587 0.000000 1.440657 2.383879 2.330475 2.374077 0.000000 2.009005 2.733987 3.172953 2.515246 0.965086 0.000000 2.819164 4.116809 3.097735 2.001422 3.074178 3.215573 0.000000 3.612068 3.226771 3.134470 4.954479 3.904135 4.689028 6.108762 0.000000 4.261916 5.424617 3.153142 4.646435 4.396207 5.196022 3.832821 5.171515 0.000000 3.902561 4.147159 2.832836 5.102133 4.157178 5.101341 5.688080 1.881987 3.659032 0.000000 4.072855 4.467565 3.158759 5.324977 3.980038 4.901958 5.725274 2.263113 3.606058 0.981435 0.000000 3.865907 4.987490 2.864452 3.760608 4.483396 5.169573 2.986720 5.580875 1.825878 4.411295 4.676251 0.000000 3.688586 4.951901 3.012350 3.362534 4.155246 4.707865 2.160743 5.963473 2.194773 4.949073 5.092392 0.980454 0.000000 3.058825 3.467003 1.882422 4.178387 3.475590 4.430000 4.765606 2.099378 3.119711 0.970167 1.533014 3.611496 4.096698 0.000000 3.078716 4.092337 1.978341 3.142413 3.868830 4.609390 2.899294 4.728874 2.118443 3.745343 4.112199 0.969227 1.519477 2.869032 0.000000 3.641967 2.929571 3.531942 4.968704 3.911104 4.547821 6.349209 0.979464 5.935506 2.845742 3.135429 6.210063 6.500788 2.930748 5.314263 0.000000 2.848361 1.977594 2.953408 4.103676 3.318871 3.902734 5.629684 1.533946 5.718303 3.123825 3.476172 5.752453 5.964979 2.893757 4.823801 0.970475 0.000000 3.574298 4.942988 3.609135 2.941307 3.629593 3.823180 0.969889 6.593056 3.486965 5.927300 5.879319 2.823099 1.867486 5.051908 3.030716 6.934096 6.295860 0.000000 3.449372 4.870211 3.446113 3.191433 3.174026 3.437040 1.533105 6.187334 3.113283 5.472047 5.281141 2.996636 2.162340 4.672568 3.144766 6.558465 6.012350 0.981199 0.000000 4.637287 5.771386 3.595416 5.212916 4.507561 5.317738 4.429247 5.131142 0.982494 3.543418 3.250880 2.799988 3.063985 3.209532 2.989911 5.925209 5.837426 4.049908 3.467751 0.000000 4.484957 5.443353 3.343491 5.279256 4.408857 5.300000 4.855726 4.342565 1.540396 2.660499 2.364012 3.177711 3.595717 2.493388 3.104296 5.192893 5.217046 4.644540 4.060560 0.966063 0.000000 3.646308 3.706492 3.943701 4.965358 2.784853 3.213518 5.761038 2.986848 5.629394 3.736111 3.230584 6.357684 6.316431 3.709354 5.686325 2.862809 2.983227 6.155522 5.479853 5.320054 4.819219 0.000000 2.786164 3.057081 3.254545 4.043955 1.808926 2.266100 4.815638 3.133260 5.104946 3.730188 3.319427 5.660623 5.529175 3.450956 4.998109 3.046833 2.862495 5.248992 4.617396 4.915816 4.540051 0.980600 0.000000 3.580440 3.343372 3.764536 4.970854 3.094408 3.618399 6.012637 2.165166 5.755498 3.302330 3.003080 6.363236 6.440340 3.352417 5.598326 1.919414 2.182190 6.486166 5.902484 5.528675 4.912498 0.977268 1.527421 0.000000 4.701015 5.283006 4.163692 5.928900 4.015970 4.772904 6.021599 3.540369 4.138414 2.804242 1.830342 5.528359 5.691752 3.107382 5.133859 4.136995 4.476635 6.038061 5.222426 3.460193 2.845801 2.760956 3.011714 3.061553 0.000000 4.207702 4.659361 3.941929 5.499099 3.408202 4.091271 5.818093 3.167916 4.584189 2.969387 2.115252 5.746498 5.823165 3.151718 5.240073 3.565332 3.859037 5.964979 5.170042 4.042680 3.475811 1.782254 2.123715 2.190478 0.985706 0.000000 4.518778 5.341116 3.979187 5.598113 3.760081 4.496428 5.400732 4.103620 3.508880 3.166214 2.266449 4.977686 5.043950 3.228592 4.709358 4.710236 4.880780 5.304530 4.443997 2.778580 2.388696 3.160432 3.141298 3.604433 0.966069 1.545068 0.000000 3.640001 4.947700 3.531138 4.066462 2.807111 3.240075 3.119536 5.445514 3.012019 4.685885 4.193481 3.833167 3.359524 4.125342 3.807908 5.865531 5.549825 2.830628 1.862047 2.817601 3.230333 4.240364 3.561934 4.826451 3.631898 3.626930 2.788267 0.000000 3.813222 5.094184 3.322064 4.342890 3.234154 3.867619 3.439613 5.150937 2.149264 4.093836 3.620541 3.308403 3.047046 3.588955 3.340047 5.716382 5.486214 3.094610 2.221777 1.842538 2.296081 4.406282 3.829426 4.868478 3.247849 3.472351 2.370610 0.979964 0.000000 2.781072 4.030296 2.882077 3.377604 1.837030 2.343285 2.899310 4.728045 3.298682 4.252173 3.826309 3.891200 3.468249 3.639140 3.626874 5.047942 4.672960 2.929107 2.086587 3.211488 3.390677 3.478043 2.698897 4.021943 3.427578 3.193145 2.768944 0.978407 1.553797 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:-.0721,-1.668,.0081;1.0111,-2.4932,-.4148;-.2181,-.6235,-.96;-1.2585,-2.4537,-.0054;.1622,-1.0667,1.2961;.0379,-1.6999,2.0138;-2.8138,-1.3351,.5736;2.8282,.0051,-1.3469;-1.9195,2.0303,-1.028;1.617,1.3962,-1.7204;1.6811,1.8993,-.8802;-2.712,.5485,-1.7421;-3.1171,.1941,-.9226;.8876,.7772,-1.5593;-1.8793,.0552,-1.7928;3.3102,-.7767,-1.0065;2.6173,-1.4484,-.9043;-3.3935,-.5789,.7548;-2.8046,.0584,1.2127;-1.4423,2.7295,-.5293;-.542,2.7033,-.8786;2.6588,.1203,1.6329;1.7821,-.3169,1.589;3.0791,-.1624,.7972;1.7441,2.5927,.8125;2.0817,1.7476,1.1912;.8177,2.6297,1.084;-1.444,1.1749,1.8206;-1.3872,1.7603,1.0367;-.8029,.4564,1.6473; 0.5431322 0.4292967 0.3382379 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= 1.65D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 396 398 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59544194204 -1012.59544194 1 1.009309112397e+03 -4.587009032153e+03 1.478966315740e+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. PT4252.400S Tue Aug 1 20:29:33 2023 -24.64954 -24.64353 -24.64191 -19.12155 -19.12082 -19.12017 -19.11972 -19.11821 -19.11741 -19.11669 -19.11322 -19.11077 -6.85628 -1.19913 -1.15757 -1.15258 -1.02080 -1.01821 -1.01234 -1.00748 -1.00597 -1.00345 -0.99999 -0.99177 -0.98928 -0.57941 -0.53763 -0.53186 -0.53062 -0.52569 -0.52475 -0.52309 -0.51963 -0.51813 -0.51410 -0.49961 -0.49315 -0.43891 -0.42886 -0.42005 -0.41531 -0.41030 -0.40718 -0.40343 -0.40109 -0.39692 -0.39484 -0.39262 -0.38317 -0.37986 -0.37029 -0.35560 -0.32310 -0.32182 -0.31991 -0.31912 -0.31880 -0.31575 -0.31499 -0.31193 -0.31047 -0.00515 0.02384 0.02686 0.03000 0.06382 0.07199 0.07856 0.08472 0.09179 0.11908 0.11980 0.12209 0.12704 0.13472 0.13517 0.14332 0.14463 0.16201 0.16542 0.16909 0.17354 0.17537 0.17833 0.18556 0.19383 0.19811 0.20004 0.20873 0.21131 0.21284 0.21722 0.22348 0.23065 0.23476 0.24717 0.25042 0.25216 0.25484 0.25781 0.26099 0.26182 0.27037 0.27625 0.27912 0.28110 0.28413 0.28818 0.29242 0.29574 0.30182 0.30948 0.31769 0.32062 0.32416 0.33424 0.35444 0.36030 0.36389 0.38812 0.40024 0.42207 0.42959 0.43259 0.46321 0.47378 0.48165 0.48673 0.50273 0.51159 0.51782 0.51973 0.52466 0.53323 0.53942 0.54429 0.55343 0.55981 0.56668 0.57366 0.58800 0.59414 0.59664 0.61329 0.62789 0.64213 0.65519 0.66410 0.66643 0.67200 0.67996 0.68641 0.70560 0.72442 0.77686 0.94607 0.95018 0.95951 0.96803 0.97311 0.98137 0.98926 0.99522 1.00320 1.00802 1.01536 1.02965 1.04906 1.05228 1.05439 1.06006 1.06527 1.07305 1.08224 1.08560 1.10016 1.10436 1.11382 1.12321 1.13861 1.14921 1.17155 1.18725 1.20077 1.24191 1.24483 1.26304 1.27146 1.27977 1.29812 1.30434 1.31958 1.32904 1.34212 1.35489 1.35884 1.36557 1.36879 1.37469 1.38714 1.38806 1.40080 1.41024 1.41526 1.42455 1.43263 1.44743 1.45206 1.45354 1.46508 1.47777 1.48333 1.48694 1.49388 1.50733 1.52803 1.53843 1.55559 1.57370 1.57694 1.59650 1.60351 1.61035 1.62687 1.64725 1.65776 1.66303 1.67371 1.68926 1.70485 1.73607 1.74781 1.75960 1.77144 1.77969 1.80489 1.81163 1.82534 1.85312 1.97195 2.05322 2.06787 2.10324 2.12486 2.13340 2.15190 2.17182 2.20972 2.23572 2.25432 2.26934 2.28873 2.30498 2.31178 2.35369 2.37138 2.38364 2.38958 2.40596 2.42830 2.47053 2.49552 2.63752 2.65548 2.67212 2.68697 2.69471 2.70269 2.70869 2.71308 2.72667 2.74926 2.75652 2.77387 2.78098 2.79332 2.80660 2.82897 2.83576 3.07459 3.08847 3.09282 3.10682 3.11062 3.12435 3.13132 3.13497 3.13696 3.14193 3.14935 3.14991 3.15800 3.16301 3.17530 3.18835 3.20773 3.21705 3.24366 3.30736 3.33705 3.34150 3.34430 3.36778 3.37114 3.38269 3.38676 3.53631 3.67257 3.67748 3.71299 3.73187 3.74291 3.76229 3.78548 3.79207 3.80205 3.80968 3.82778 3.83874 3.85092 3.86437 3.87639 3.89160 3.91144 3.91542 3.92603 3.93154 3.93889 3.94219 3.94901 3.95702 3.97666 3.97928 4.09632 4.21500 4.23679 4.35880 4.65643 4.67334 5.02527 5.03140 5.03915 5.04309 5.04748 5.05853 5.08394 5.09892 5.17394 5.31915 5.34173 5.35944 5.40925 5.42401 5.43844 5.45007 5.47261 5.48517 5.58113 5.67205 5.67833 5.68491 5.70594 5.71836 5.72121 5.74149 5.78974 6.34203 6.34971 6.40529 6.42502 6.44367 6.47305 6.56369 6.65247 6.67716 14.55880 49.89418 49.90272 49.91109 49.91594 49.93613 49.94174 49.95828 49.96330 49.97559 66.83490 66.85225 66.86530 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 1.015344 -0.446558 -0.512695 -0.455105 -0.805877 0.334230 0.308699 0.374758 0.392173 -0.726055 0.392739 -0.696013 0.376472 0.326929 0.309947 -0.723274 0.322112 -0.707910 0.374815 -0.712608 0.298661 -0.774885 0.386176 0.364580 -0.726702 0.409250 0.302239 -0.813141 0.407429 0.404270 -1.00000 -0.3995 -2.0684 1.7597 2.7448 -143.4658 -112.1627 -102.7813 1.4841 0.8095 -6.4715 -23.9959 7.3072 16.6887 1.4841 0.8095 -6.4715 -2.4499 -40.9028 5.0405 -3.0798 -12.0824 1.0221 -4.1044 -36.2929 11.6511 -9.4580 -2832.6205 -1692.8353 -883.0536 21.0217 26.8000 -2.9251 -33.5077 -15.6921 -19.2384 -710.7660 -681.4217 -383.2879 -0.7720 -8.4576 9.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5954419 RMSD=1.182e-09 Dipole=-0.2406846,-1.0123636,0.2887707 Quadrupole=-14.0738469,10.8422954,3.2315514,10.4623186,-0.2333484,1.7463547 PG=C01[X(B1F3H17O9)] 0 -0.3868301811 -0.8599678053 1.3429062575 0 -1.5238371439 -0.5650235697 2.1511751444 0 0.2649241405 0.3808788244 1.0514800945 0 0.5058440486 -1.6599879571 2.1099009381 0 -0.7432715306 -1.4914526551 0.0980490237 0 -0.9709394337 -2.4211452384 0.2214596604 0 2.1268769355 -2.0946149921 1.019469743 0 -2.3101098101 2.0663950525 0.4572266253 0 2.5972288512 1.1813942228 -0.9136756305 0 -0.7102260682 2.6413757326 -0.3500181478 0 -0.8295761688 2.2544830549 -1.2440449885 0 3.0963096375 0.7203204406 0.7810686047 0 3.1831334502 -0.246941679 0.6463241586 0 -0.2387685776 1.9471092341 0.1367522003 0 2.1963357272 0.8016793728 1.1315387296 0 -3.0547514908 1.5709862165 0.8565124579 0 -2.6178627244 0.9092976537 1.4160826078 0 2.832603512 -2.0579805423 0.3551709312 0 2.3511679117 -1.8922027229 -0.4835717214 0 2.2273722614 1.3073104253 -1.8151441878 0 1.4633356572 1.8838303336 -1.6841873887 0 -2.8228745216 -0.2870139494 -1.3090694802 0 -2.1157722612 -0.7788945627 -0.840416259 0 -3.0954205488 0.3766651274 -0.6455171201 0 -1.096456924 1.2903525918 -2.7768136436 0 -1.7329509706 0.6822810793 -2.3332584678 0 -0.2868096761 0.7715996071 -2.869853129 0 1.2471348531 -1.3336016778 -1.8750803239 0 1.5400679225 -0.399306568 -1.9152396467 0 0.4926935389 -1.3360844461 -1.2521102458 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:-.3868,-.86,1.3429;-1.5238,-.565,2.1512;.2649,.3809,1.0515;.5058,-1.66,2.1099;-.7433,-1.4915,.098;-.9709,-2.4211,.2215;2.1269,-2.0946,1.0195;-2.3101,2.0664,.4572;2.5972,1.1814,-.9137;-.7102,2.6414,-.35;-.8296,2.2545,-1.244;3.0963,.7203,.7811;3.1831,-.2469,.6463;-.2388,1.9471,.1368;2.1963,.8017,1.1315;-3.0548,1.571,.8565;-2.6179,.9093,1.4161;2.8326,-2.058,.3552;2.3512,-1.8922,-.4836;2.2274,1.3073,-1.8151;1.4633,1.8838,-1.6842;-2.8229,-.287,-1.3091;-2.1158,-.7789,-.8404;-3.0954,.3767,-.6455;-1.0965,1.2904,-2.7768;-1.733,.6823,-2.3333;-.2868,.7716,-2.8699;1.2471,-1.3336,-1.8751;1.5401,-.3993,-1.9152;.4927,-1.3361,-1.2521; 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/ CONF5 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 1086.1647412515 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) -0.0354539355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.425860 0.000000 1.431577 2.302982 0.000000 1.423088 2.306568 2.311587 0.000000 1.440657 2.383879 2.330475 2.374077 0.000000 2.009005 2.733987 3.172953 2.515246 0.965086 0.000000 2.819164 4.116809 3.097735 2.001422 3.074178 3.215573 0.000000 3.612068 3.226771 3.134470 4.954479 3.904135 4.689028 6.108762 0.000000 4.261916 5.424617 3.153142 4.646435 4.396207 5.196022 3.832821 5.171515 0.000000 3.902561 4.147159 2.832836 5.102133 4.157178 5.101341 5.688080 1.881987 3.659032 0.000000 4.072855 4.467565 3.158759 5.324977 3.980038 4.901958 5.725274 2.263113 3.606058 0.981435 0.000000 3.865907 4.987490 2.864452 3.760608 4.483396 5.169573 2.986720 5.580875 1.825878 4.411295 4.676251 0.000000 3.688586 4.951901 3.012350 3.362534 4.155246 4.707865 2.160743 5.963473 2.194773 4.949073 5.092392 0.980454 0.000000 3.058825 3.467003 1.882422 4.178387 3.475590 4.430000 4.765606 2.099378 3.119711 0.970167 1.533014 3.611496 4.096698 0.000000 3.078716 4.092337 1.978341 3.142413 3.868830 4.609390 2.899294 4.728874 2.118443 3.745343 4.112199 0.969227 1.519477 2.869032 0.000000 3.641967 2.929571 3.531942 4.968704 3.911104 4.547821 6.349209 0.979464 5.935506 2.845742 3.135429 6.210063 6.500788 2.930748 5.314263 0.000000 2.848361 1.977594 2.953408 4.103676 3.318871 3.902734 5.629684 1.533946 5.718303 3.123825 3.476172 5.752453 5.964979 2.893757 4.823801 0.970475 0.000000 3.574298 4.942988 3.609135 2.941307 3.629593 3.823180 0.969889 6.593056 3.486965 5.927300 5.879319 2.823099 1.867486 5.051908 3.030716 6.934096 6.295860 0.000000 3.449372 4.870211 3.446113 3.191433 3.174026 3.437040 1.533105 6.187334 3.113283 5.472047 5.281141 2.996636 2.162340 4.672568 3.144766 6.558465 6.012350 0.981199 0.000000 4.637287 5.771386 3.595416 5.212916 4.507561 5.317738 4.429247 5.131142 0.982494 3.543418 3.250880 2.799988 3.063985 3.209532 2.989911 5.925209 5.837426 4.049908 3.467751 0.000000 4.484957 5.443353 3.343491 5.279256 4.408857 5.300000 4.855726 4.342565 1.540396 2.660499 2.364012 3.177711 3.595717 2.493388 3.104296 5.192893 5.217046 4.644540 4.060560 0.966063 0.000000 3.646308 3.706492 3.943701 4.965358 2.784853 3.213518 5.761038 2.986848 5.629394 3.736111 3.230584 6.357684 6.316431 3.709354 5.686325 2.862809 2.983227 6.155522 5.479853 5.320054 4.819219 0.000000 2.786164 3.057081 3.254545 4.043955 1.808926 2.266100 4.815638 3.133260 5.104946 3.730188 3.319427 5.660623 5.529175 3.450956 4.998109 3.046833 2.862495 5.248992 4.617396 4.915816 4.540051 0.980600 0.000000 3.580440 3.343372 3.764536 4.970854 3.094408 3.618399 6.012637 2.165166 5.755498 3.302330 3.003080 6.363236 6.440340 3.352417 5.598326 1.919414 2.182190 6.486166 5.902484 5.528675 4.912498 0.977268 1.527421 0.000000 4.701015 5.283006 4.163692 5.928900 4.015970 4.772904 6.021599 3.540369 4.138414 2.804242 1.830342 5.528359 5.691752 3.107382 5.133859 4.136995 4.476635 6.038061 5.222426 3.460193 2.845801 2.760956 3.011714 3.061553 0.000000 4.207702 4.659361 3.941929 5.499099 3.408202 4.091271 5.818093 3.167916 4.584189 2.969387 2.115252 5.746498 5.823165 3.151718 5.240073 3.565332 3.859037 5.964979 5.170042 4.042680 3.475811 1.782254 2.123715 2.190478 0.985706 0.000000 4.518778 5.341116 3.979187 5.598113 3.760081 4.496428 5.400732 4.103620 3.508880 3.166214 2.266449 4.977686 5.043950 3.228592 4.709358 4.710236 4.880780 5.304530 4.443997 2.778580 2.388696 3.160432 3.141298 3.604433 0.966069 1.545068 0.000000 3.640001 4.947700 3.531138 4.066462 2.807111 3.240075 3.119536 5.445514 3.012019 4.685885 4.193481 3.833167 3.359524 4.125342 3.807908 5.865531 5.549825 2.830628 1.862047 2.817601 3.230333 4.240364 3.561934 4.826451 3.631898 3.626930 2.788267 0.000000 3.813222 5.094184 3.322064 4.342890 3.234154 3.867619 3.439613 5.150937 2.149264 4.093836 3.620541 3.308403 3.047046 3.588955 3.340047 5.716382 5.486214 3.094610 2.221777 1.842538 2.296081 4.406282 3.829426 4.868478 3.247849 3.472351 2.370610 0.979964 0.000000 2.781072 4.030296 2.882077 3.377604 1.837030 2.343285 2.899310 4.728045 3.298682 4.252173 3.826309 3.891200 3.468249 3.639140 3.626874 5.047942 4.672960 2.929107 2.086587 3.211488 3.390677 3.478043 2.698897 4.021943 3.427578 3.193145 2.768944 0.978407 1.553797 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:-.0721,-1.668,.0081;1.0111,-2.4932,-.4148;-.2181,-.6235,-.96;-1.2585,-2.4537,-.0054;.1622,-1.0667,1.2961;.0379,-1.6999,2.0138;-2.8138,-1.3351,.5736;2.8282,.0051,-1.3469;-1.9195,2.0303,-1.028;1.617,1.3962,-1.7204;1.6811,1.8993,-.8802;-2.712,.5485,-1.7421;-3.1171,.1941,-.9226;.8876,.7772,-1.5593;-1.8793,.0552,-1.7928;3.3102,-.7767,-1.0065;2.6173,-1.4484,-.9043;-3.3935,-.5789,.7548;-2.8046,.0584,1.2127;-1.4423,2.7295,-.5293;-.542,2.7033,-.8786;2.6588,.1203,1.6329;1.7821,-.3169,1.589;3.0791,-.1624,.7972;1.7441,2.5927,.8125;2.0817,1.7476,1.1912;.8177,2.6297,1.084;-1.444,1.1749,1.8206;-1.3872,1.7603,1.0367;-.8029,.4564,1.6473; 0.5431322 0.4292967 0.3382379 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= 3.83D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60183353410 -1012.64150938718 -0.039675853080 -1012.64170158839 -0.000192201210 -1012.64185913265 -0.000157544256 -1012.64187031430 -0.000011181655 -1012.64187132407 -0.000001009766 -1012.64187134828 -0.000000024211 -1012.64187136007 -0.000000011798 -1012.64187136010 -0.000000000022 -1012.64187136 9 1.009174178809e+03 -4.587583736660e+03 1.479629524416e+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. PT2841.500S Tue Aug 1 20:35:29 2023 -24.64750 -24.64151 -24.63995 -19.12116 -19.11980 -19.11937 -19.11870 -19.11778 -19.11700 -19.11627 -19.11279 -19.11039 -6.84611 -1.19538 -1.15458 -1.14955 -1.01929 -1.01673 -1.01016 -1.00603 -1.00447 -1.00200 -0.99824 -0.99031 -0.98767 -0.57597 -0.53518 -0.53033 -0.52882 -0.52411 -0.52324 -0.52147 -0.51806 -0.51659 -0.51206 -0.49683 -0.49040 -0.43758 -0.42780 -0.41917 -0.41506 -0.40998 -0.40676 -0.40329 -0.40091 -0.39664 -0.39455 -0.39258 -0.38255 -0.37926 -0.36935 -0.35446 -0.32310 -0.32145 -0.31995 -0.31917 -0.31872 -0.31574 -0.31493 -0.31196 -0.31040 -0.00536 0.02334 0.02614 0.02938 0.06295 0.07074 0.07762 0.08346 0.08976 0.11698 0.11825 0.12032 0.12532 0.13221 0.13282 0.14025 0.14097 0.15987 0.16313 0.16602 0.16936 0.17162 0.17433 0.18216 0.18944 0.19528 0.19739 0.20262 0.20500 0.20925 0.21341 0.21659 0.22632 0.22786 0.23999 0.24120 0.24611 0.24850 0.25172 0.25578 0.25715 0.26298 0.26695 0.26893 0.27332 0.27782 0.28235 0.28460 0.28717 0.29380 0.29699 0.30475 0.30773 0.31497 0.32549 0.34141 0.34902 0.35269 0.36578 0.38410 0.39277 0.39632 0.40375 0.42025 0.43133 0.44382 0.45839 0.47236 0.47806 0.48426 0.49201 0.49805 0.50390 0.50824 0.51222 0.51460 0.52100 0.53346 0.53606 0.53736 0.54744 0.55598 0.56562 0.56812 0.57010 0.57519 0.59057 0.59932 0.60377 0.61411 0.61915 0.62894 0.63292 0.64358 0.65091 0.65869 0.66696 0.67404 0.67880 0.68789 0.70096 0.70818 0.71535 0.72333 0.73113 0.73638 0.74431 0.74666 0.75430 0.77328 0.78235 0.78714 0.79227 0.80638 0.82232 0.83205 0.85880 0.86602 0.87767 0.88497 0.88863 0.89592 0.89760 0.90086 0.90732 0.91891 0.92609 0.93486 0.94244 0.95051 0.95880 0.96506 0.97613 0.98080 0.98390 0.99040 0.99287 0.99913 1.00224 1.01278 1.01877 1.02341 1.02584 1.03339 1.03586 1.04157 1.04656 1.05248 1.06141 1.06348 1.07810 1.08546 1.08971 1.09168 1.09961 1.11681 1.11970 1.12719 1.12777 1.13771 1.15375 1.15821 1.16683 1.17280 1.18214 1.18479 1.19976 1.20625 1.20933 1.21486 1.21837 1.22718 1.24474 1.25403 1.25862 1.26530 1.26974 1.28296 1.28961 1.29581 1.30884 1.31307 1.32294 1.33206 1.33975 1.35373 1.36867 1.36986 1.37182 1.38706 1.38939 1.39307 1.41201 1.41634 1.42629 1.42701 1.43951 1.45572 1.45934 1.47176 1.48162 1.48934 1.49681 1.50016 1.51417 1.52007 1.53305 1.54204 1.55318 1.55894 1.57768 1.59335 1.59638 1.60628 1.61602 1.62638 1.64277 1.64864 1.66450 1.68064 1.69859 1.71503 1.72850 1.73326 1.74150 1.75236 1.76285 1.76953 1.78706 1.79546 1.80588 1.82766 1.84544 1.85587 1.88604 1.92686 1.94005 1.96747 1.99021 2.00878 2.01587 2.02520 2.03490 2.06533 2.08861 2.10477 2.13469 2.14317 2.16095 2.18258 2.19771 2.21296 2.22360 2.22949 2.23957 2.25306 2.27922 2.28452 2.30136 2.31201 2.33600 2.36315 2.40388 2.53212 2.56728 2.61745 2.67667 2.70192 2.71548 2.73117 2.74216 2.75396 2.76945 2.77838 2.79633 2.79952 2.80463 2.82595 2.84314 2.85773 2.86599 2.89204 2.91595 2.93282 2.96741 2.97245 3.02481 3.09344 3.11425 3.15779 3.16338 3.18286 3.18691 3.19987 3.20701 3.22347 3.24727 3.25660 3.26011 3.26770 3.29576 3.31480 3.32595 3.33690 3.35287 3.35743 3.36392 3.39480 3.41136 3.41893 3.42551 3.43185 3.45004 3.45755 3.46948 3.47403 3.48263 3.48600 3.49700 3.49914 3.50834 3.50931 3.53971 3.54512 3.54897 3.57201 3.57885 3.59367 3.60973 3.61794 3.64236 3.65014 3.66010 3.85265 3.88160 3.90187 3.90380 3.91149 3.92062 3.94917 3.95877 3.96844 4.00231 4.08574 4.10122 4.10634 4.11935 4.13147 4.14500 4.15442 4.16455 4.17351 4.19422 4.20513 4.20756 4.22461 4.23018 4.23194 4.25026 4.27750 4.30340 4.32998 4.33761 4.35110 4.36365 4.37792 4.39196 4.40417 4.44647 4.65433 4.68294 4.68784 4.70119 4.70212 4.70797 4.71271 4.72171 4.72657 4.75164 4.75337 4.76642 4.78139 4.78513 4.79646 4.81119 4.83611 4.84119 4.87085 4.88332 4.89136 4.90535 4.91023 4.92031 4.92445 4.94423 4.96140 4.97312 4.99616 5.01538 5.02015 5.02125 5.02541 5.03017 5.03795 5.04034 5.05455 5.05658 5.08715 5.11193 5.11844 5.14533 5.17498 5.18003 5.19305 5.19718 5.21341 5.22330 5.23076 5.23870 5.24746 5.25485 5.25823 5.26574 5.27777 5.28424 5.29458 5.30646 5.31897 5.33309 5.33910 5.35094 5.35689 5.36323 5.37162 5.37701 5.39583 5.40429 5.41061 5.41930 5.42262 5.43248 5.44433 5.44842 5.46068 5.46655 5.47705 5.49590 5.52580 5.54910 5.59234 5.60196 5.60422 5.60787 5.61738 5.62414 5.62729 5.63492 5.64099 5.64506 5.65064 5.66909 5.67698 5.69127 5.70165 5.71413 5.72884 5.75763 5.79387 5.81671 5.82057 5.83100 5.84899 5.86127 5.89260 5.89711 5.92555 5.95688 5.99118 6.12439 6.45520 6.50253 6.53732 6.55037 6.59681 6.62420 6.65404 6.65564 6.66729 6.67722 6.68360 6.71592 6.74841 6.77776 6.80056 6.86230 6.87469 6.90931 6.94079 6.96227 6.96975 6.98674 7.00089 7.00564 7.01363 7.02494 7.03210 7.04777 7.06339 7.06581 7.08055 7.08394 7.10371 7.11618 7.11936 7.13365 7.13705 7.16063 7.24849 7.33419 7.38560 7.39843 7.44675 7.45644 7.65880 8.06775 8.09433 14.36420 14.36980 14.37243 14.37789 14.37897 14.37926 14.38325 14.38726 14.39024 14.39128 14.39245 14.39758 14.40216 14.40941 14.41866 14.42140 14.43715 14.44351 14.45266 14.46049 14.46108 14.46835 14.47340 14.48769 14.50581 14.53117 14.61023 14.66976 14.69092 14.69529 14.69816 14.70001 14.71321 14.71623 14.72133 14.73704 15.00206 15.07921 15.08635 15.08880 15.09326 15.09533 15.09727 15.09956 15.10291 16.02939 19.35432 19.36222 19.37188 19.39838 19.40524 19.41062 19.43371 19.43933 19.46066 19.48205 19.54377 19.58236 19.59773 19.63835 19.68660 50.03635 50.04810 50.04851 50.05469 50.06063 50.06435 50.07621 50.08045 50.20316 66.99683 67.07031 67.07851 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 1.327235 -0.525070 -0.519961 -0.531107 -0.965252 0.302625 0.325659 0.400278 0.425010 -0.812639 0.402266 -0.738604 0.387362 0.399411 0.324800 -0.756978 0.335712 -0.744818 0.403329 -0.723854 0.294443 -0.834837 0.468415 0.359208 -0.738226 0.442559 0.292025 -0.884135 0.416968 0.468175 -1.00000 -0.3867 -1.7491 1.7310 2.4910 -140.2232 -110.6787 -101.5922 1.3992 0.7046 -6.3214 -22.7252 6.8193 15.9058 1.3992 0.7046 -6.3214 -2.1105 -36.8863 4.9834 -2.8493 -9.9693 0.7661 -4.0954 -34.7422 11.5814 -9.4117 -2770.5142 -1670.4465 -872.5718 19.3144 25.2782 -2.3290 -31.6268 -14.5650 -19.5339 -700.3635 -668.8887 -381.2041 -0.7765 -9.1296 8.6708 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6418714 RMSD=6.603e-09 Dipole=-0.2081349,-0.9382505,0.1919164 Quadrupole=-13.329376,10.433718,2.895658,9.9315719,-0.2282048,1.6740688 PG=C01 [X(B1F3H17O9)] 0 -0.3868301811 -0.8599678053 1.3429062575 0 -1.5238371439 -0.5650235697 2.1511751444 0 0.2649241405 0.3808788244 1.0514800945 0 0.5058440486 -1.6599879571 2.1099009381 0 -0.7432715306 -1.4914526551 0.0980490237 0 -0.9709394337 -2.4211452384 0.2214596604 0 2.1268769355 -2.0946149921 1.019469743 0 -2.3101098101 2.0663950525 0.4572266253 0 2.5972288512 1.1813942228 -0.9136756305 0 -0.7102260682 2.6413757326 -0.3500181478 0 -0.8295761688 2.2544830549 -1.2440449885 0 3.0963096375 0.7203204406 0.7810686047 0 3.1831334502 -0.246941679 0.6463241586 0 -0.2387685776 1.9471092341 0.1367522003 0 2.1963357272 0.8016793728 1.1315387296 0 -3.0547514908 1.5709862165 0.8565124579 0 -2.6178627244 0.9092976537 1.4160826078 0 2.832603512 -2.0579805423 0.3551709312 0 2.3511679117 -1.8922027229 -0.4835717214 0 2.2273722614 1.3073104253 -1.8151441878 0 1.4633356572 1.8838303336 -1.6841873887 0 -2.8228745216 -0.2870139494 -1.3090694802 0 -2.1157722612 -0.7788945627 -0.840416259 0 -3.0954205488 0.3766651274 -0.6455171201 0 -1.096456924 1.2903525918 -2.7768136436 0 -1.7329509706 0.6822810793 -2.3332584678 0 -0.2868096761 0.7715996071 -2.869853129 0 1.2471348531 -1.3336016778 -1.8750803239 0 1.5400679225 -0.399306568 -1.9152396467 0 0.4926935389 -1.3360844461 -1.2521102458