Gaussian 16 GINC-CIBELES2-122 LAMSABHI Optimization 8h2O-BF3/ CONF38 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1384,-1.5195,.1744;-1.264,-2.3302,.32;1.0241,-2.2774,.1994;-.2284,-.8359,-1.0497;-.1082,-.5691,1.3203;.7503,.0173,1.4023;-.9631,.0595,1.4062;1.4963,3.5017,-.6046;-4.2457,-.5988,-.1935;-2.0939,.8895,1.4725;-1.9823,1.4944,.6952;1.9254,.887,1.4961;2.627,.4192,.9859;-2.8524,.3069,1.2391;1.6715,1.6309,.9105;1.0853,2.6411,-.4715;1.4425,2.0639,-1.1787;-4.0424,-.8793,.7052;-3.4385,-1.6207,.5858;3.6929,-.3942,-.1668;3.2424,-.0599,-.9632;3.3843,-1.3033,-.0901;2.0231,.692,-2.1652;2.1454,.7825,-3.1161;1.2762,.0892,-2.0563;-1.6466,2.4258,-.6841;-.6774,2.5609,-.626;-1.7524,1.7843,-1.3942; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084081/Gau-12492.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084081/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF38 #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 8h2O-BF3/ CONF38 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 (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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 27 23 19 21 22 23 24 25 27 28 1.3948 1.388 1.4049 1.489 1.0429 1.0645 1.4649 1.4043 0.963 0.9632 0.9912 0.9845 1.6979 0.9855 0.9802 1.7682 1.763 1.8095 0.9803 1.7712 1.7868 0.9636 0.9742 0.9631 1.87 0.963 0.9659 0.9802 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 15 15 17 9 9 14 13 13 21 20 17 17 17 21 21 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 21 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 15 17 27 17 27 27 14 19 19 21 22 22 23 21 24 25 24 25 25 27 28 28 110.8953 108.7866 107.881 109.5727 108.5282 111.1725 115.8506 115.0089 108.8355 103.4796 105.0401 105.1845 104.8366 101.8018 103.6107 164.5627 117.791 105.7208 116.9487 95.9811 111.3322 105.8444 103.247 103.9222 97.6006 95.529 100.9026 103.9415 164.7955 99.5379 120.9466 99.5342 126.1343 100.4192 105.5599 102.8818 102.228 104.1359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 10 16 16 5 5 10 12 10 16 16 6 7 11 13 14 17 27 6 7 11 13 14 17 27 12 10 26 20 18 23 26 12 10 26 20 18 23 26 23 8 1 1 1 1 1 23 8 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2105 174.0004 173.6438 171.9475 166.6494 174.4807 177.6769 178.2381 181.7916 172.2763 181.0405 185.4084 179.4165 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 13 12 12 12 8 8 8 15 15 15 27 27 27 8 8 15 15 17 17 13 22 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 21 21 21 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 21 21 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 16 16 8 17 27 21 24 25 21 24 25 21 24 25 11 28 11 28 11 28 23 23 17 24 25 172.4637 -59.0823 52.2401 -179.3059 -68.3372 60.1168 -70.1544 39.5964 61.065 170.8158 -21.6918 85.8534 -152.2643 -44.7191 -105.6249 -0.1113 1.3779 106.8915 -39.6587 67.3818 -148.4625 -41.422 76.593 -28.0306 -27.5588 -132.1824 -47.9561 60.6912 -148.5398 -37.2446 72.3661 97.8909 -46.4952 -160.8398 -21.7136 -166.0997 79.5557 -133.2392 82.3747 -31.9698 -134.287 120.6006 5.5156 -99.5968 107.7111 2.5987 -15.1193 87.5793 40.2067 -179.5897 -61.4279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 943.7857682798 28 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= 360 RedAO= T EigKep= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 48 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00091 0.00113 0.00290 0.00340 0.00481 0.00662 0.00690 0.00741 0.01137 0.01325 0.01695 0.01797 0.01898 0.02130 0.02513 0.02559 0.03012 0.03031 0.03310 0.03508 0.03770 0.04069 0.04262 0.04509 0.04870 0.05094 0.05521 0.05860 0.06133 0.06444 0.06565 0.06774 0.06996 0.07239 0.07336 0.07646 0.08080 0.08506 0.08832 0.09702 0.09996 0.10225 0.11418 0.11619 0.12186 0.12771 0.13115 0.13372 0.14346 0.14968 0.16054 0.19421 0.21158 0.25328 0.25458 0.28441 0.31771 0.38221 0.40835 0.43649 0.46443 0.46882 0.48098 0.48599 0.50046 0.50733 0.50792 0.52217 0.54309 0.54491 0.54792 0.54866 0.54917 0.55151 0.56628 0.58643 1.38717 -6.17660830e-08 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 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 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 2.65901 2.64968 2.67790 2.80698 1.95305 1.97570 2.85875 2.78259 1.82459 1.82481 1.86646 1.85678 3.30167 1.85766 1.85579 3.46680 3.42187 3.42877 1.85825 3.36139 3.37162 1.83452 1.84619 1.83108 3.56097 1.82472 1.83824 1.85727 1.82390 1.93108 1.89786 1.88912 1.91672 1.89640 1.93266 2.01361 1.99402 1.89404 1.85772 1.78876 1.85599 1.78187 1.81456 1.81500 2.89986 2.06254 1.85318 2.05208 1.65268 1.87882 1.91877 1.94968 1.83084 1.66135 1.62391 1.62273 1.80542 2.82543 1.76353 2.11782 1.79786 2.18111 1.66967 1.84920 1.87330 1.92833 1.83549 3.13866 3.15140 3.11300 2.91070 2.91527 2.88901 3.07661 3.13090 3.11960 3.23980 3.02556 3.02765 3.21752 3.07478 2.99154 -1.07838 0.89365 3.10691 -1.21286 1.00041 -1.50003 0.44181 0.77204 2.71388 -0.33268 1.55096 -2.59212 -0.70848 -1.86435 -0.00439 0.04297 1.90292 -0.24538 1.74552 -2.14789 -0.15700 1.46431 -0.34113 -0.37012 -2.17556 -0.88765 0.97159 -2.42419 -0.48392 1.48225 1.64133 -0.89529 -2.94728 -0.44231 -2.97894 1.25225 -2.31612 1.43044 -0.62155 -2.67821 1.55790 -0.30883 -2.35591 1.45855 -0.58853 -0.68530 0.95170 1.09805 -2.71455 -0.72527 -0.00002 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -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 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00012 -0.00001 -0.00000 -0.00000 0.00000 0.00011 0.00003 -0.00002 -0.00052 0.00000 0.00022 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00025 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00017 -0.00018 -0.00016 -0.00005 -0.00011 0.00003 -0.00007 0.00020 0.00010 0.00005 0.00008 0.00008 -0.00076 0.00058 0.00007 -0.00001 0.00006 0.00027 0.00009 -0.00002 -0.00021 -0.00033 -0.00000 0.00029 0.00004 0.00011 0.00001 0.00017 0.00008 0.00001 0.00008 -0.00017 0.00007 -0.00014 0.00005 -0.00005 0.00035 -0.00008 0.00006 -0.00013 -0.00006 -0.00001 -0.00015 -0.00027 0.00035 0.00015 0.00035 0.00015 0.00034 0.00014 0.00013 -0.00004 -0.00000 -0.00017 -0.00070 -0.00079 -0.00062 -0.00071 -0.00026 -0.00021 -0.00053 -0.00049 0.00050 0.00067 0.00077 0.00094 0.00045 0.00047 0.00046 0.00048 -0.00073 -0.00086 0.00065 0.00079 0.00128 0.00005 0.00040 0.00015 -0.00014 0.00021 -0.00004 0.00061 0.00096 0.00072 0.00023 -0.00010 -0.00048 -0.00081 -0.00045 -0.00077 -0.00103 -0.00087 0.00098 0.00058 0.00070 -0.00003 -0.00000 0.00002 -0.00000 -0.00005 -0.00001 0.00016 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00009 0.00004 0.00010 -0.00000 0.00005 -0.00000 -0.00000 -0.00001 -0.00000 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00004 0.00003 0.00004 0.00002 0.00005 0.00001 0.00007 -0.00010 -0.00001 0.00000 0.00009 -0.00002 0.00010 0.00010 0.00011 -0.00045 0.00004 -0.00001 -0.00010 0.00003 0.00013 0.00001 -0.00008 0.00000 0.00007 -0.00004 -0.00013 0.00012 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00002 -0.00003 -0.00005 -0.00005 0.00000 0.00007 0.00001 -0.00001 0.00008 0.00001 -0.00012 0.00021 -0.00014 -0.00016 -0.00004 -0.00018 -0.00006 -0.00017 -0.00005 0.00003 0.00007 0.00015 0.00018 0.00022 0.00020 0.00011 0.00010 -0.00017 -0.00022 -0.00013 -0.00019 -0.00008 -0.00008 -0.00015 -0.00015 -0.00009 -0.00010 0.00000 -0.00001 -0.00028 -0.00024 0.00039 0.00046 0.00004 -0.00006 0.00011 0.00005 -0.00015 0.00003 -0.00004 -0.00025 -0.00008 -0.00014 -0.00010 -0.00011 0.00020 0.00019 0.00022 0.00021 -0.00018 -0.00004 0.00024 0.00021 0.00025 -0.00005 -0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00016 0.00013 -0.00001 -0.00000 -0.00001 -0.00000 0.00015 0.00004 -0.00003 -0.00062 0.00005 0.00032 -0.00001 0.00010 -0.00002 -0.00001 -0.00002 0.00000 0.00045 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00006 0.00006 -0.00013 -0.00016 -0.00011 -0.00004 -0.00003 -0.00006 -0.00007 0.00020 0.00019 0.00004 0.00017 0.00019 -0.00065 0.00013 0.00011 -0.00001 -0.00004 0.00029 0.00022 -0.00001 -0.00029 -0.00033 0.00007 0.00025 -0.00008 0.00023 0.00001 0.00015 0.00006 0.00004 0.00008 -0.00015 0.00004 -0.00019 -0.00001 -0.00005 0.00042 -0.00007 0.00005 -0.00005 -0.00005 -0.00013 0.00006 -0.00040 0.00019 0.00011 0.00017 0.00009 0.00017 0.00009 0.00016 0.00003 0.00014 0.00001 -0.00049 -0.00058 -0.00051 -0.00060 -0.00043 -0.00044 -0.00067 -0.00067 0.00041 0.00059 0.00062 0.00079 0.00036 0.00037 0.00047 0.00048 -0.00101 -0.00109 0.00104 0.00126 0.00132 -0.00001 0.00051 0.00021 -0.00029 0.00023 -0.00007 0.00036 0.00088 0.00058 0.00013 -0.00021 -0.00027 -0.00061 -0.00023 -0.00057 -0.00121 -0.00091 0.00121 0.00079 0.00095 2.65896 2.64966 2.67793 2.80700 1.95301 1.97567 2.85891 2.78271 1.82458 1.82481 1.86646 1.85678 3.30182 1.85770 1.85575 3.46619 3.42192 3.42909 1.85824 3.36150 3.37160 1.83451 1.84617 1.83108 3.56142 1.82471 1.83821 1.85727 1.82389 1.93110 1.89784 1.88912 1.91671 1.89640 1.93268 2.01367 1.99408 1.89390 1.85756 1.78865 1.85595 1.78183 1.81450 1.81493 2.90006 2.06273 1.85322 2.05225 1.65287 1.87817 1.91890 1.94979 1.83083 1.66131 1.62420 1.62295 1.80542 2.82514 1.76320 2.11789 1.79811 2.18102 1.66990 1.84921 1.87345 1.92839 1.83553 3.13874 3.15125 3.11305 2.91052 2.91526 2.88896 3.07703 3.13083 3.11965 3.23975 3.02552 3.02752 3.21759 3.07438 2.99173 -1.07827 0.89382 3.10700 -1.21269 1.00049 -1.49986 0.44184 0.77219 2.71389 -0.33317 1.55037 -2.59263 -0.70908 -1.86478 -0.00483 0.04230 1.90225 -0.24496 1.74611 -2.14728 -0.15621 1.46466 -0.34076 -0.36965 -2.17508 -0.88866 0.97050 -2.42314 -0.48266 1.48357 1.64132 -0.89478 -2.94708 -0.44260 -2.97870 1.25218 -2.31576 1.43132 -0.62098 -2.67808 1.55769 -0.30911 -2.35652 1.45832 -0.58909 -0.68651 0.95078 1.09926 -2.71377 -0.72431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001599 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.088311e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 27 23 19 21 22 23 24 25 27 28 1.4071 1.4021 1.4171 1.4854 1.0335 1.0455 1.5128 1.4725 0.9655 0.9656 0.9877 0.9826 1.7472 0.983 0.982 1.8346 1.8108 1.8144 0.9833 1.7788 1.7842 0.9708 0.977 0.969 1.8844 0.9656 0.9728 0.9828 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 15 15 17 9 9 14 13 13 21 20 17 17 17 21 21 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 21 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 15 17 27 17 27 27 14 19 19 21 22 22 23 21 24 25 24 25 25 27 28 28 110.6425 108.7394 108.2389 109.8201 108.6557 110.7333 115.3711 114.2489 108.5203 106.4397 102.4886 106.3404 102.0934 103.9667 103.9921 166.1495 118.1751 106.1794 117.5753 94.6918 107.6486 109.9375 111.7083 104.8995 95.1881 93.0431 92.9756 103.4432 161.885 101.0427 121.3419 103.0095 124.9683 95.665 105.9511 107.3321 110.4853 105.1661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 10 12 10 16 16 5 5 10 12 10 16 6 7 11 13 14 17 27 6 7 11 13 14 17 12 10 26 20 18 23 26 12 10 26 20 18 23 23 8 1 1 1 1 1 23 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.8317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.562 178.3619 166.771 167.0324 165.5283 176.2767 179.3875 178.7397 185.6269 173.3521 173.4715 184.3506 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 13 12 12 12 8 8 8 15 15 15 27 27 27 8 8 15 15 17 17 13 22 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 21 21 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 21 21 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 16 16 8 17 27 21 24 25 21 24 25 21 24 25 11 28 11 28 11 28 23 23 17 24 171.4026 -61.7866 51.2022 178.013 -69.4917 57.319 -85.9452 25.3141 44.2347 155.494 -19.0614 88.8632 -148.5173 -40.5928 -106.8192 -0.2518 2.4618 109.0292 -14.059 100.0107 -123.0653 -8.9956 83.8986 -19.5452 -21.2063 -124.6501 -50.8587 55.6681 -138.8958 -27.7265 84.9266 94.0415 -51.2963 -168.867 -25.3427 -170.6805 71.7488 -132.704 81.9582 -35.6124 -153.4499 89.2612 -17.6949 -134.9837 83.5687 -33.7201 -39.2649 54.5283 62.9135 -155.5325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0298058027 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1384,-1.5195,.1744;-1.264,-2.3302,.32;1.0241,-2.2774,.1994;-.2284,-.8359,-1.0497;-.1082,-.5691,1.3203;.7503,.0172,1.4023;-.9631,.0595,1.4062;1.4963,3.5017,-.6046;-4.2457,-.5989,-.1935;-2.0939,.8895,1.4724;-1.9823,1.4943,.6951;1.9254,.887,1.4961;2.627,.4192,.9859;-2.8524,.3069,1.2391;1.6715,1.6309,.9105;1.0852,2.6411,-.4715;1.4425,2.0639,-1.1787;-4.0424,-.8793,.7052;-3.4385,-1.6207,.5858;3.6929,-.3942,-.1668;3.2424,-.0599,-.9632;3.3842,-1.3033,-.0901;2.0231,.692,-2.1652;2.1454,.7825,-3.1161;1.2762,.0892,-2.0563;-1.6466,2.4258,-.6841;-.6774,2.5609,-.626;-1.7524,1.7843,-1.3942; 0.000000 1.394759 0.000000 1.387984 2.291894 0.000000 1.404945 2.276259 2.281866 0.000000 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3.14110 3.14799 3.15281 3.16860 3.17309 3.19329 3.21134 3.23709 3.28631 3.30945 3.31922 3.33038 3.33169 3.34031 3.34659 3.34865 3.47971 3.57909 3.65744 3.68433 3.69462 3.71363 3.72275 3.73593 3.78111 3.80180 3.80485 3.81412 3.83368 3.84038 3.86492 3.88380 3.89288 3.90097 3.91388 3.91862 3.92504 3.93893 3.95237 3.96132 3.96551 3.98619 4.10472 4.25815 4.27738 4.41008 4.65574 4.67240 4.99806 5.00085 5.02265 5.02508 5.03064 5.03582 5.06751 5.12494 5.36400 5.37589 5.39426 5.41446 5.42115 5.44882 5.48412 5.60440 5.61504 5.63682 5.64743 5.67095 5.69523 5.71706 5.72704 5.86980 6.31514 6.32953 6.34954 6.40321 6.43206 6.45854 6.49339 6.61060 6.63179 14.58209 49.87985 49.88984 49.90775 49.91513 49.91968 49.94268 49.97030 49.99129 66.83624 66.85150 66.85263 1-A. 4.4368 6.1654 -8.3816 11.3115 -78.3736 -81.6617 -72.2661 11.4262 -3.1500 -6.3426 -0.9398 -4.2279 5.1677 11.4262 -3.1500 -6.3426 13.1493 18.4793 -66.2458 52.7390 34.6158 -80.7253 11.2399 7.9993 -1.4570 6.3622 -2543.8712 -1233.0518 -490.9760 124.2006 16.8928 136.1521 18.3533 -76.1935 -41.9476 -480.7729 -364.4574 -273.3697 -35.2565 7.0836 20.4941 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0638,-1.5913,.3664;-1.1474,-2.4578,.601;1.151,-2.2874,.4418;-.21,-1.0179,-.9212;-.0745,-.5393,1.4149;.7544,.0778,1.4315;-.9329,.0576,1.4157;1.6689,3.5285,-.7774;-3.941,-1.046,-.5991;-2.1572,.8754,1.3944;-1.9986,1.599,.7411;1.9587,.9933,1.4504;2.6223,.471,.9473;-2.8107,.2687,.9816;1.7137,1.7198,.8368;1.1667,2.7312,-.5669;1.4128,2.0648,-1.2468;-3.7029,-1.1655,.329;-2.9288,-1.7513,.3146;3.4789,-.6425,-.2327;3.0501,-.2342,-1.0098;2.9006,-1.3914,-.0239;1.7624,.5574,-2.135;1.783,.5364,-3.1002;1.0314,-.0272,-1.8705;-1.5775,2.9038,-.3418;-.6037,2.8745,-.4709;-1.953,2.7504,-1.2176; 0.000000 1.407086 0.000000 1.402149 2.310190 0.000000 1.417085 2.295473 2.306855 0.000000 1.485389 2.344050 2.346243 2.388487 0.000000 2.142451 3.276615 2.594456 2.768705 1.033509 0.000000 2.138939 2.652722 3.284804 2.672087 1.045497 1.687497 0.000000 5.524800 6.757762 5.964851 4.921403 4.938854 4.197932 4.860660 0.000000 4.032666 3.352310 5.343542 3.745058 4.389044 5.237746 3.785030 7.240792 0.000000 3.394606 3.571986 4.674894 3.568994 2.517801 3.019115 1.472481 5.137586 3.293574 0.000000 3.749971 4.147550 5.011410 3.579223 2.954435 3.220259 1.991711 4.413582 3.544767 0.987689 0.000000 3.456243 4.720060 3.525981 3.791007 2.546259 1.512785 3.039331 3.387352 6.570028 4.117909 4.065703 0.000000 3.435978 4.786275 3.166869 3.705338 2.917510 1.969261 3.609646 3.637566 6.911593 4.817374 4.761105 0.983031 0.000000 3.373982 3.216453 4.745586 3.469880 2.885787 3.598511 1.938910 5.812702 2.346252 0.982568 1.577036 4.846816 5.436916 0.000000 3.787449 5.068940 4.065824 3.779669 2.938573 1.992499 3.178412 2.424618 6.456569 4.000942 3.715481 0.982040 1.548414 4.753611 0.000000 4.590140 5.800388 5.118974 4.009499 4.020415 3.347193 3.935315 0.965532 6.352712 4.282377 3.607213 2.777879 3.085435 4.927625 1.814428 0.000000 4.260326 5.515702 4.675659 3.498886 4.009742 3.399262 4.076749 1.558312 6.225737 4.597322 3.975767 2.953127 2.969405 5.101960 2.133306 0.983342 0.000000 3.664041 2.876518 4.983096 3.712833 3.838849 4.756992 3.217102 7.218993 0.965646 2.772946 3.273684 6.162022 6.562638 1.810774 6.158077 6.300754 6.252043 0.000000 2.869920 1.937703 4.116864 3.075284 3.290456 4.261398 2.910009 7.085737 1.535245 2.942854 3.503100 5.719254 6.012805 2.130551 5.820144 6.135370 5.987501 0.970788 0.000000 3.716183 5.039127 2.929133 3.771251 3.918072 3.272713 4.761328 4.579210 7.439889 6.059364 5.997939 2.796272 1.834553 6.470210 3.136889 4.103525 3.553351 7.222612 6.525910 0.000000 3.665082 5.015840 3.151163 3.354143 3.966803 3.365630 4.672494 4.014849 7.050118 5.841842 5.649447 2.958079 2.123754 6.210344 3.002353 3.540690 2.832344 6.947142 6.309027 0.976962 0.000000 2.996683 4.232481 2.020107 3.258821 3.412815 2.980395 4.343634 5.127350 6.874428 5.721068 5.790514 2.957595 2.118734 6.032090 3.439392 4.505159 3.956531 6.616714 5.850307 0.968965 1.527580 0.000000 3.769573 5.004445 3.886766 2.800940 4.144769 3.737139 4.485737 3.267883 6.120395 5.284030 4.847967 3.617107 3.201171 5.541717 3.191447 2.745758 1.784185 6.237730 5.773970 2.829278 1.884386 3.090293 0.000000 4.467183 5.590313 4.573740 3.337059 4.999373 4.669531 5.291346 3.789551 6.443936 5.986751 5.494175 4.576782 4.134072 6.151069 4.111576 3.408001 2.430620 6.689626 6.252701 3.533855 2.562998 3.798490 0.965600 0.000000 2.941033 4.094252 3.235643 1.850251 3.504140 3.315242 3.829376 3.774163 5.232480 4.651947 4.318109 3.595725 3.274003 4.794139 3.293497 3.053924 2.216069 5.342870 4.840469 3.008520 2.204324 2.960507 0.972752 1.547545 0.000000 4.795779 5.460869 5.916763 4.193538 4.147325 4.070524 3.406685 3.334595 4.610126 2.732208 1.747169 4.400770 5.021896 3.196246 3.690927 2.758883 3.234989 4.639672 4.891508 6.176987 5.631029 6.213169 4.458327 4.950440 4.211211 0.000000 4.575616 5.466084 5.527865 3.938076 3.935741 3.644845 3.406229 2.384609 5.150206 3.144680 2.245365 3.714238 4.265571 3.710913 2.900547 1.778773 2.307356 5.154274 5.236521 5.393763 4.827465 5.538707 3.706316 4.251641 3.612798 0.982825 0.000000 4.992901 5.575115 6.145598 4.162477 4.613163 4.635837 3.902082 3.730655 4.329801 3.221774 2.272541 5.050430 5.551257 3.425057 4.327500 3.186956 3.435071 4.559428 4.854385 6.479741 5.829447 6.491290 4.410843 4.733310 4.128938 0.965165 1.547199 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5856,-1.486,-.0042;-1.8835,-2.021,-.1;.3595,-2.5085,.1609;-.3046,-.7584,-1.1873;-.536,-.5966,1.1845;.4041,-.2522,1.4409;-1.1874,.2198,1.1373;2.6342,3.0036,.0092;-3.8935,.2623,-1.5087;-2.1206,1.3549,1.0429;-1.6448,2.0679,.5524;1.7759,.2669,1.8114;2.3678,-.3676,1.3495;-2.8105,1.0126,.4327;1.8641,1.0955,1.2918;1.9071,2.3683,-.0006;2.1045,1.7372,-.7284;-3.8935,-.0214,-.5857;-3.3158,-.8013,-.5642;3.1262,-1.5464,.1659;2.9914,-.9494,-.5955;2.3406,-2.1135,.1493;2.2208,.2992,-1.7781;2.4352,.3781,-2.7162;1.3231,-.0734,-1.7394;-.6792,3.3041,-.217;.2573,3.0077,-.1828;-.8914,3.3624,-1.1567; 0.6189918 0.4918027 0.3498597 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.74558170e+00 2.42565780e+00 -3.29758782e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000890935 0.004682806 0.006337404 -0.008703298 -0.005093508 0.001423671 0.009108017 -0.004908897 0.000334457 0.000763238 0.006771987 -0.007971016 0.000728995 0.000646615 0.001296592 -0.003522468 -0.002628321 -0.001073019 0.003325700 -0.003099425 -0.001126620 0.000837491 0.002613177 -0.000093191 -0.001880742 0.001280824 -0.002856170 -0.002630912 0.002485126 0.001618288 -0.000037113 0.000260136 0.000532670 0.002316448 0.001447538 0.001351996 0.000723585 -0.000127578 0.000281106 -0.000502876 0.000013143 0.000082724 -0.000438766 0.001546058 -0.000875773 -0.001214290 -0.000033608 0.001563797 0.001226716 -0.001308187 -0.001389736 -0.001415633 0.001267311 0.002299799 0.003997282 -0.003970332 -0.000104787 0.002206565 0.000862247 0.001290056 -0.001569669 0.001944967 -0.002899618 -0.000826921 -0.003651630 0.000820850 0.001755839 0.001252440 0.002188723 0.001040300 0.000508077 -0.002749373 -0.004437949 -0.003529508 0.001515384 -0.001840510 0.001771478 0.000634281 0.002949490 0.000740664 0.000311773 -0.001067580 -0.001743601 -0.002744268 0.009108017 0.002773946 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558633964188 -936.558635028689 -0.000001064501 -936.558635031830 -0.000000003141 -936.558635039654 -0.000000007823 -936.558635039883 -0.000000000229 -936.558635039948 -0.000000000065 -936.558635040 6 9.335132816268e+02 -4.107662379753e+03 1.293529546111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT33697.800S Fri May 5 11:01:38 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.976939 -0.442527 -0.429079 -0.415108 -0.982409 0.601295 0.603224 0.346045 0.308592 -0.893152 0.451256 -0.774407 0.389070 0.441844 0.373084 -0.733384 0.407360 -0.606469 0.319565 -0.650411 0.362203 0.305786 -0.656281 0.359470 0.316951 -0.658943 0.387196 0.292290 -0.00000 -24.65652 -24.65629 -24.65622 -19.16134 -19.14135 -19.13528 -19.13385 -19.12809 -19.12614 -19.12571 -19.12421 -6.87482 -1.21345 -1.17025 -1.16829 -1.06216 -1.03518 -1.02598 -1.02296 -1.01933 -1.01377 -1.00413 -1.00331 -0.59767 -0.57928 -0.55744 -0.54870 -0.54462 -0.53855 -0.53502 -0.53224 -0.53128 -0.52551 -0.51261 -0.50373 -0.43985 -0.43447 -0.43324 -0.43224 -0.41959 -0.41660 -0.40905 -0.40625 -0.40387 -0.39840 -0.38915 -0.38239 -0.38146 -0.37227 -0.33772 -0.33640 -0.33174 -0.33083 -0.32679 -0.32321 -0.32150 -0.00559 0.01774 0.02378 0.03359 0.06037 0.06396 0.07486 0.08783 0.09873 0.10459 0.11777 0.11992 0.12939 0.13507 0.14466 0.14708 0.15394 0.15914 0.16258 0.16449 0.16640 0.17675 0.18021 0.18659 0.19554 0.20012 0.20264 0.20742 0.21794 0.22414 0.22586 0.23521 0.23762 0.24232 0.24624 0.25461 0.25498 0.26041 0.26600 0.27089 0.27514 0.27609 0.28396 0.28731 0.28960 0.29582 0.29994 0.30464 0.31008 0.32332 0.32342 0.33994 0.34906 0.36112 0.36355 0.37278 0.39255 0.40000 0.42828 0.43156 0.44971 0.46209 0.46803 0.47098 0.48557 0.50101 0.50866 0.51936 0.52769 0.53332 0.53704 0.54780 0.55251 0.56639 0.57260 0.58761 0.59065 0.60223 0.61704 0.62826 0.63780 0.64169 0.65066 0.65490 0.66859 0.69623 0.70851 0.78357 0.93114 0.95369 0.96175 0.96322 0.97164 0.97657 0.99288 0.99383 1.00356 1.01194 1.01441 1.02616 1.03640 1.04139 1.05858 1.06499 1.07341 1.07982 1.08864 1.09157 1.10515 1.12173 1.12566 1.14079 1.15355 1.17132 1.23205 1.25498 1.25964 1.27552 1.27816 1.28184 1.29767 1.30504 1.31372 1.32006 1.32465 1.33352 1.34305 1.35461 1.36653 1.37075 1.38201 1.38638 1.40001 1.40178 1.41365 1.42518 1.44414 1.45474 1.46021 1.46279 1.48529 1.49538 1.49883 1.52716 1.55316 1.56117 1.56767 1.58413 1.59566 1.60997 1.62905 1.63281 1.64892 1.65434 1.67037 1.68853 1.70353 1.71310 1.73391 1.74857 1.76901 1.79899 1.82192 1.85001 1.86956 1.97996 2.00330 2.02216 2.02907 2.03447 2.04717 2.10087 2.10817 2.15027 2.19704 2.22941 2.24764 2.26767 2.27586 2.29883 2.30992 2.34618 2.35267 2.38092 2.38521 2.41459 2.45597 2.49057 2.54935 2.57156 2.58724 2.61158 2.65888 2.68208 2.69369 2.70838 2.71846 2.73962 2.77502 2.79240 2.81211 2.82952 2.90746 2.94505 3.06570 3.08195 3.09334 3.10458 3.11386 3.12016 3.12936 3.14528 3.14929 3.15650 3.16195 3.17118 3.18588 3.19178 3.23349 3.27107 3.30311 3.30450 3.32044 3.32872 3.33262 3.33884 3.35583 3.46462 3.59991 3.66359 3.69178 3.70328 3.71090 3.72769 3.73778 3.77661 3.79418 3.80261 3.81615 3.82593 3.83367 3.84253 3.88002 3.88972 3.90112 3.90805 3.91482 3.92128 3.92909 3.93593 3.94616 3.95005 3.96734 4.08162 4.23581 4.24533 4.38406 4.64504 4.65784 4.99299 5.00740 5.01078 5.03157 5.03656 5.04083 5.06147 5.10835 5.35388 5.36699 5.40042 5.40199 5.42343 5.45879 5.47046 5.56112 5.62088 5.63550 5.65042 5.66447 5.68573 5.71259 5.71828 5.79662 6.30607 6.32782 6.37126 6.40621 6.43413 6.45194 6.49267 6.63500 6.66954 14.54617 49.87833 49.88419 49.89829 49.90603 49.91653 49.93198 49.95689 49.97897 66.82243 66.84157 66.84969 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960845 -0.411417 -0.425138 -0.404650 -0.929731 0.605045 0.589657 0.344734 0.312972 -0.873585 0.466307 -0.765854 0.358435 0.428793 0.383387 -0.739462 0.410324 -0.638455 0.313396 -0.660669 0.357789 0.313535 -0.666704 0.357355 0.313817 -0.722684 0.412411 0.309548 -0.00000 1.62138927e+00 2.66632891e+00 -3.70828916e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1212 6.7771 -9.4255 12.3189 -83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876 -5.0008 -4.6919 9.6927 12.5694 -0.7844 -9.8876 27.3604 24.3273 -69.2365 32.5926 57.8611 -66.9114 4.1609 7.4056 -28.8307 10.9879 -2267.8823 -1476.6846 -444.6743 182.9981 31.8650 128.2895 -73.3005 -62.3918 -39.5339 -517.4474 -326.0766 -287.1777 -37.1338 28.3076 6.3563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.558635 4.996E-9 1.411E-5 -7.9602126,-0.8597842,8.8199968,6.9431945,3.1008035,-7.2041473 C01 [X(B1F3H16O8)] 0.1277325 2.359419 -4.2316011 -0.000012086 -0.000010469 0.000008906 0.000023351 0.000003367 -0.000014454 0.000016248 0.000001974 -0.000010061 0.000006096 0.000001592 -0.000011850 0.000009245 0.000007308 -0.000008639 -0.000022486 -0.000012359 0.000003078 0.000011853 -0.000017293 -0.000002488 -0.000008612 0.000003859 0.000008025 0.000007120 -0.000016377 -0.000008923 -0.000009281 -0.000019078 -0.000003266 -0.000009126 -0.000013120 0.000001537 0.000030612 0.000004445 -0.000006234 0.000009679 0.000010309 -0.000000293 -0.000000327 -0.000013004 -0.000002922 -0.000053697 0.000001216 0.000031393 0.000025263 0.000016849 0.000014333 -0.000028192 0.000013299 -0.000001785 -0.000001583 -0.000021900 -0.000009875 0.000012995 -0.000007429 -0.000010326 -0.000020960 0.000019556 0.000005344 0.000033563 0.000019398 0.000002634 0.000011987 0.000008437 -0.000006676 -0.000003089 0.000003651 0.000001811 0.000004017 0.000015212 0.000003161 -0.000004067 0.000023752 -0.000003927 -0.000004728 -0.000002735 0.000008910 -0.000012492 -0.000012314 0.000003012 -0.000011304 -0.000008145 0.000009576 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0638,-1.5913,.3664;-1.1474,-2.4578,.601;1.151,-2.2874,.4418;-.21,-1.0179,-.9212;-.0745,-.5393,1.4149;.7544,.0778,1.4315;-.9329,.0576,1.4157;1.6689,3.5285,-.7774;-3.941,-1.046,-.5991;-2.1572,.8754,1.3944;-1.9986,1.599,.7411;1.9587,.9933,1.4504;2.6223,.471,.9473;-2.8107,.2687,.9816;1.7137,1.7198,.8368;1.1667,2.7312,-.5669;1.4128,2.0648,-1.2468;-3.7029,-1.1655,.329;-2.9288,-1.7513,.3146;3.4789,-.6425,-.2327;3.0501,-.2342,-1.0098;2.9006,-1.3914,-.0239;1.7624,.5574,-2.135;1.783,.5364,-3.1002;1.0314,-.0272,-1.8705;-1.5775,2.9038,-.3418;-.6037,2.8745,-.4709;-1.953,2.7504,-1.2176; Gaussian 16 GINC-CIBELES2-122 LAMSABHI Optimization 8h2O-BF3/ CONF38 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0638,-1.5913,.3664;-1.1474,-2.4578,.601;1.151,-2.2874,.4418;-.21,-1.0179,-.9212;-.0745,-.5393,1.4149;.7544,.0778,1.4315;-.9329,.0576,1.4157;1.6689,3.5285,-.7774;-3.941,-1.046,-.5991;-2.1572,.8754,1.3944;-1.9986,1.599,.7411;1.9587,.9933,1.4504;2.6223,.471,.9473;-2.8107,.2687,.9816;1.7137,1.7198,.8368;1.1667,2.7312,-.5669;1.4128,2.0648,-1.2468;-3.7029,-1.1655,.329;-2.9288,-1.7513,.3146;3.4789,-.6425,-.2327;3.0501,-.2342,-1.0098;2.9006,-1.3914,-.0239;1.7624,.5574,-2.135;1.783,.5364,-3.1002;1.0314,-.0272,-1.8705;-1.5775,2.9038,-.3418;-.6037,2.8745,-.4709;-1.953,2.7504,-1.2176; Optimization 8h2O-BF3/ CONF38 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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/8H2O/8h2O-BF3/water/CONF38/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 27 23 19 21 22 23 24 25 27 28 1.4071 1.4021 1.4171 1.4854 1.0335 1.0455 1.5128 1.4725 0.9655 0.9656 0.9877 0.9826 1.7472 0.983 0.982 1.8346 1.8108 1.8144 0.9833 1.7788 1.7842 0.9708 0.977 0.969 1.8844 0.9656 0.9728 0.9828 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 15 15 17 9 9 14 13 13 21 20 17 17 17 21 21 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 21 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 15 17 27 17 27 27 14 19 19 21 22 22 23 21 24 25 24 25 25 27 28 28 110.6425 108.7394 108.2389 109.8201 108.6557 110.7333 115.3711 114.2489 108.5203 106.4397 102.4886 106.3404 102.0934 103.9667 103.9921 166.1495 118.1751 106.1794 117.5753 94.6918 107.6486 109.9375 111.7083 104.8995 95.1881 93.0431 92.9756 103.4432 161.885 101.0427 121.3419 103.0095 124.9683 95.665 105.9511 107.3321 110.4853 105.1661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 10 16 16 5 5 10 12 10 16 16 6 7 11 13 14 17 27 6 7 11 13 14 17 27 12 10 26 20 18 23 26 12 10 26 20 18 23 26 23 8 1 1 1 1 1 23 8 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.8317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.562 178.3619 166.771 167.0324 165.5283 176.2767 179.3875 178.7397 185.6269 173.3521 173.4715 184.3506 176.1719 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 6 13 12 12 12 8 8 8 15 15 15 27 27 27 8 8 15 15 17 17 13 22 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 21 21 21 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 15 15 16 16 16 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 21 21 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 21 22 16 16 8 17 27 21 24 25 21 24 25 21 24 25 11 28 11 28 11 28 23 23 17 24 25 171.4026 -61.7866 51.2022 178.013 -69.4917 57.319 -85.9452 25.3141 44.2347 155.494 -19.0614 88.8632 -148.5173 -40.5928 -106.8192 -0.2518 2.4618 109.0292 -14.059 100.0107 -123.0653 -8.9956 83.8986 -19.5452 -21.2063 -124.6501 -50.8587 55.6681 -138.8958 -27.7265 84.9266 94.0415 -51.2963 -168.867 -25.3427 -170.6805 71.7488 -132.704 81.9582 -35.6124 -153.4499 89.2612 -17.6949 -134.9837 83.5687 -33.7201 -39.2649 54.5283 62.9135 -155.5325 -41.5547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00028 0.00028 0.00119 0.00126 0.00196 0.00263 0.00326 0.00362 0.00430 0.00471 0.00572 0.00589 0.00672 0.00691 0.00763 0.00799 0.00899 0.00941 0.00990 0.00996 0.01118 0.01233 0.01314 0.01344 0.01466 0.01490 0.01509 0.01609 0.01632 0.01789 0.01987 0.02064 0.02269 0.02341 0.02475 0.02578 0.02976 0.03104 0.03509 0.04311 0.04939 0.05157 0.05523 0.05656 0.06026 0.06448 0.06877 0.07214 0.07351 0.08336 0.09511 0.10017 0.14554 0.18327 0.19465 0.23898 0.26419 0.28143 0.30178 0.33504 0.38328 0.40693 0.42530 0.42973 0.44146 0.45703 0.46103 0.47414 0.47679 0.48654 0.49847 0.50795 0.52585 0.52611 0.52660 0.52670 0.64510 Angle between quadratic step and forces= 77.41 degrees. 1 2 3 0.00215022 0.00000635 0.00000000 0.00000909 0.00000237 0.00000237 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 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 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 2.65901 2.64968 2.67790 2.80698 1.95305 1.97570 2.85875 2.78259 1.82459 1.82481 1.86646 1.85678 3.30167 1.85766 1.85579 3.46680 3.42187 3.42877 1.85825 3.36139 3.37162 1.83452 1.84619 1.83108 3.56097 1.82472 1.83824 1.85727 1.82390 1.93108 1.89786 1.88912 1.91672 1.89640 1.93266 2.01361 1.99402 1.89404 1.85772 1.78876 1.85599 1.78187 1.81456 1.81500 2.89986 2.06254 1.85318 2.05208 1.65268 1.87882 1.91877 1.94968 1.83084 1.66135 1.62391 1.62273 1.80542 2.82543 1.76353 2.11782 1.79786 2.18111 1.66967 1.84920 1.87330 1.92833 1.83549 3.13866 3.15140 3.11300 2.91070 2.91527 2.88901 3.07661 3.13090 3.11960 3.23980 3.02556 3.02765 3.21752 3.07478 2.99154 -1.07838 0.89365 3.10691 -1.21286 1.00041 -1.50003 0.44181 0.77204 2.71388 -0.33268 1.55096 -2.59212 -0.70848 -1.86435 -0.00439 0.04297 1.90292 -0.24538 1.74552 -2.14789 -0.15700 1.46431 -0.34113 -0.37012 -2.17556 -0.88765 0.97159 -2.42419 -0.48392 1.48225 1.64133 -0.89529 -2.94728 -0.44231 -2.97894 1.25225 -2.31612 1.43044 -0.62155 -2.67821 1.55790 -0.30883 -2.35591 1.45855 -0.58853 -0.68530 0.95170 1.09805 -2.71455 -0.72527 -0.00002 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -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 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 -0.00000 0.00002 -0.00008 -0.00011 0.00026 0.00025 -0.00002 -0.00000 -0.00000 -0.00004 -0.00005 0.00007 -0.00002 -0.00121 0.00039 0.00024 -0.00003 0.00036 0.00005 -0.00000 -0.00008 0.00001 0.00141 -0.00001 -0.00004 -0.00003 -0.00000 0.00004 0.00001 -0.00004 -0.00003 0.00002 -0.00000 0.00006 -0.00025 -0.00028 -0.00087 0.00015 0.00007 -0.00007 -0.00021 -0.00009 -0.00042 0.00122 0.00003 0.00166 0.00193 -0.00497 0.00049 0.00005 -0.00001 -0.00049 0.00153 0.00032 -0.00001 -0.00195 -0.00199 0.00024 -0.00049 0.00118 0.00116 0.00002 0.00201 -0.00090 0.00001 -0.00005 -0.00073 -0.00028 -0.00029 -0.00016 0.00068 0.00104 -0.00019 -0.00013 -0.00017 0.00095 -0.00044 0.00036 -0.00034 0.00078 0.00020 0.00074 0.00016 0.00076 0.00018 -0.00050 -0.00070 -0.00113 -0.00133 -0.00123 -0.00142 -0.00062 -0.00081 0.00023 -0.00002 -0.00068 -0.00093 0.00275 0.00347 0.00305 0.00377 0.00172 0.00173 0.00194 0.00195 -0.01538 -0.01555 0.01546 0.01703 0.01718 -0.00077 -0.00007 0.00003 -0.00297 -0.00227 -0.00217 0.00163 0.00233 0.00243 -0.00089 -0.00123 -0.00299 -0.00332 -0.00263 -0.00296 -0.00430 -0.00359 0.00463 0.00371 0.00517 -0.00010 0.00006 -0.00000 0.00002 -0.00008 -0.00011 0.00026 0.00025 -0.00002 -0.00000 -0.00000 -0.00004 -0.00005 0.00007 -0.00002 -0.00121 0.00039 0.00024 -0.00003 0.00036 0.00005 -0.00000 -0.00008 0.00001 0.00141 -0.00001 -0.00004 -0.00003 -0.00000 0.00004 0.00001 -0.00004 -0.00003 0.00002 -0.00000 0.00006 -0.00025 -0.00028 -0.00087 0.00015 0.00007 -0.00006 -0.00022 -0.00009 -0.00043 0.00123 0.00003 0.00166 0.00193 -0.00497 0.00049 0.00005 -0.00001 -0.00049 0.00153 0.00032 -0.00000 -0.00194 -0.00200 0.00024 -0.00049 0.00118 0.00116 0.00002 0.00201 -0.00090 0.00001 -0.00005 -0.00073 -0.00028 -0.00029 -0.00016 0.00068 0.00104 -0.00020 -0.00013 -0.00017 0.00094 -0.00044 0.00037 -0.00034 0.00078 0.00020 0.00074 0.00016 0.00076 0.00018 -0.00050 -0.00070 -0.00113 -0.00133 -0.00123 -0.00142 -0.00061 -0.00081 0.00023 -0.00002 -0.00068 -0.00093 0.00275 0.00347 0.00305 0.00377 0.00172 0.00173 0.00195 0.00195 -0.01538 -0.01555 0.01546 0.01703 0.01717 -0.00077 -0.00007 0.00003 -0.00298 -0.00228 -0.00217 0.00163 0.00233 0.00243 -0.00089 -0.00123 -0.00298 -0.00332 -0.00263 -0.00297 -0.00430 -0.00359 0.00463 0.00371 0.00517 2.65891 2.64973 2.67790 2.80700 1.95297 1.97560 2.85901 2.78284 1.82457 1.82481 1.86646 1.85675 3.30162 1.85773 1.85576 3.46560 3.42226 3.42901 1.85822 3.36175 3.37167 1.83452 1.84611 1.83109 3.56238 1.82471 1.83820 1.85724 1.82390 1.93112 1.89787 1.88908 1.91670 1.89642 1.93266 2.01367 1.99377 1.89375 1.85685 1.78891 1.85606 1.78180 1.81434 1.81491 2.89942 2.06377 1.85321 2.05373 1.65461 1.87385 1.91926 1.94973 1.83083 1.66086 1.62544 1.62306 1.80542 2.82348 1.76153 2.11806 1.79737 2.18229 1.67083 1.84921 1.87531 1.92743 1.83551 3.13861 3.15067 3.11273 2.91042 2.91511 2.88969 3.07765 3.13071 3.11947 3.23963 3.02651 3.02721 3.21789 3.07444 2.99232 -1.07818 0.89439 3.10707 -1.21210 1.00059 -1.50053 0.44111 0.77091 2.71255 -0.33391 1.54953 -2.59273 -0.70929 -1.86412 -0.00442 0.04229 1.90199 -0.24262 1.74899 -2.14484 -0.15323 1.46603 -0.33940 -0.36818 -2.17360 -0.90303 0.95604 -2.40873 -0.46689 1.49942 1.64056 -0.89536 -2.94725 -0.44529 -2.98121 1.25008 -2.31449 1.43277 -0.61912 -2.67910 1.55668 -0.31182 -2.35923 1.45592 -0.59149 -0.68960 0.94810 1.10267 -2.71085 -0.72009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.007850 0.002151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.440082e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.0793793100 28 28 28 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) -0.0299081581 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407086 0.000000 1.402149 2.310190 0.000000 1.417085 2.295473 2.306855 0.000000 1.485389 2.344050 2.346243 2.388487 0.000000 2.142451 3.276615 2.594456 2.768705 1.033509 0.000000 2.138939 2.652722 3.284804 2.672087 1.045497 1.687497 0.000000 5.524800 6.757762 5.964851 4.921403 4.938854 4.197932 4.860660 0.000000 4.032666 3.352310 5.343542 3.745058 4.389044 5.237746 3.785030 7.240792 0.000000 3.394606 3.571986 4.674894 3.568994 2.517801 3.019115 1.472481 5.137586 3.293574 0.000000 3.749971 4.147550 5.011410 3.579223 2.954435 3.220259 1.991711 4.413582 3.544767 0.987689 0.000000 3.456243 4.720060 3.525981 3.791007 2.546259 1.512785 3.039331 3.387352 6.570028 4.117909 4.065703 0.000000 3.435978 4.786275 3.166869 3.705338 2.917510 1.969261 3.609646 3.637566 6.911593 4.817374 4.761105 0.983031 0.000000 3.373982 3.216453 4.745586 3.469880 2.885787 3.598511 1.938910 5.812702 2.346252 0.982568 1.577036 4.846816 5.436916 0.000000 3.787449 5.068940 4.065824 3.779669 2.938573 1.992499 3.178412 2.424618 6.456569 4.000942 3.715481 0.982040 1.548414 4.753611 0.000000 4.590140 5.800388 5.118974 4.009499 4.020415 3.347193 3.935315 0.965532 6.352712 4.282377 3.607213 2.777879 3.085435 4.927625 1.814428 0.000000 4.260326 5.515702 4.675659 3.498886 4.009742 3.399262 4.076749 1.558312 6.225737 4.597322 3.975767 2.953127 2.969405 5.101960 2.133306 0.983342 0.000000 3.664041 2.876518 4.983096 3.712833 3.838849 4.756992 3.217102 7.218993 0.965646 2.772946 3.273684 6.162022 6.562638 1.810774 6.158077 6.300754 6.252043 0.000000 2.869920 1.937703 4.116864 3.075284 3.290456 4.261398 2.910009 7.085737 1.535245 2.942854 3.503100 5.719254 6.012805 2.130551 5.820144 6.135370 5.987501 0.970788 0.000000 3.716183 5.039127 2.929133 3.771251 3.918072 3.272713 4.761328 4.579210 7.439889 6.059364 5.997939 2.796272 1.834553 6.470210 3.136889 4.103525 3.553351 7.222612 6.525910 0.000000 3.665082 5.015840 3.151163 3.354143 3.966803 3.365630 4.672494 4.014849 7.050118 5.841842 5.649447 2.958079 2.123754 6.210344 3.002353 3.540690 2.832344 6.947142 6.309027 0.976962 0.000000 2.996683 4.232481 2.020107 3.258821 3.412815 2.980395 4.343634 5.127350 6.874428 5.721068 5.790514 2.957595 2.118734 6.032090 3.439392 4.505159 3.956531 6.616714 5.850307 0.968965 1.527580 0.000000 3.769573 5.004445 3.886766 2.800940 4.144769 3.737139 4.485737 3.267883 6.120395 5.284030 4.847967 3.617107 3.201171 5.541717 3.191447 2.745758 1.784185 6.237730 5.773970 2.829278 1.884386 3.090293 0.000000 4.467183 5.590313 4.573740 3.337059 4.999373 4.669531 5.291346 3.789551 6.443936 5.986751 5.494175 4.576782 4.134072 6.151069 4.111576 3.408001 2.430620 6.689626 6.252701 3.533855 2.562998 3.798490 0.965600 0.000000 2.941033 4.094252 3.235643 1.850251 3.504140 3.315242 3.829376 3.774163 5.232480 4.651947 4.318109 3.595725 3.274003 4.794139 3.293497 3.053924 2.216069 5.342870 4.840469 3.008520 2.204324 2.960507 0.972752 1.547545 0.000000 4.795779 5.460869 5.916763 4.193538 4.147325 4.070524 3.406685 3.334595 4.610126 2.732208 1.747169 4.400770 5.021896 3.196246 3.690927 2.758883 3.234989 4.639672 4.891508 6.176987 5.631029 6.213169 4.458327 4.950440 4.211211 0.000000 4.575616 5.466084 5.527865 3.938076 3.935741 3.644845 3.406229 2.384609 5.150206 3.144680 2.245365 3.714238 4.265571 3.710913 2.900547 1.778773 2.307356 5.154274 5.236521 5.393763 4.827465 5.538707 3.706316 4.251641 3.612798 0.982825 0.000000 4.992901 5.575115 6.145598 4.162477 4.613163 4.635837 3.902082 3.730655 4.329801 3.221774 2.272541 5.050430 5.551257 3.425057 4.327500 3.186956 3.435071 4.559428 4.854385 6.479741 5.829447 6.491290 4.410843 4.733310 4.128938 0.965165 1.547199 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5856,-1.486,-.0042;-1.8835,-2.021,-.1;.3595,-2.5085,.1609;-.3046,-.7584,-1.1873;-.536,-.5966,1.1845;.4041,-.2522,1.4409;-1.1874,.2198,1.1373;2.6342,3.0036,.0092;-3.8935,.2623,-1.5087;-2.1206,1.3549,1.0429;-1.6448,2.0679,.5524;1.7759,.2669,1.8114;2.3678,-.3676,1.3495;-2.8105,1.0126,.4327;1.8641,1.0955,1.2918;1.9071,2.3683,-.0006;2.1045,1.7372,-.7284;-3.8935,-.0214,-.5857;-3.3158,-.8013,-.5642;3.1262,-1.5464,.1659;2.9914,-.9494,-.5955;2.3406,-2.1135,.1493;2.2208,.2992,-1.7781;2.4352,.3781,-2.7162;1.3231,-.0734,-1.7394;-.6792,3.3041,-.217;.2573,3.0077,-.1828;-.8914,3.3624,-1.1567; 0.6189918 0.4918027 0.3498597 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558635039961 -936.558635040 1 9.335132729332e+02 -4.107662364414e+03 1.293529539466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 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= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 1.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.81D+00 1.45D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.54D-02 2.26D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.03D-04 1.13D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.98D-07 3.92D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.33D-10 1.11D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.99D-13 3.75D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.41D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.363 -0.705 106.135 1.474 -0.836 99.121 101.340 -0.095 99.420 1.285 -1.655 94.351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7483.700S Fri May 5 11:17:15 2023 -24.65652 -24.65629 -24.65622 -19.16134 -19.14135 -19.13528 -19.13385 -19.12809 -19.12614 -19.12571 -19.12421 -6.87482 -1.21345 -1.17025 -1.16829 -1.06216 -1.03518 -1.02598 -1.02296 -1.01933 -1.01377 -1.00412 -1.00331 -0.59767 -0.57928 -0.55744 -0.54870 -0.54462 -0.53855 -0.53502 -0.53224 -0.53128 -0.52551 -0.51261 -0.50373 -0.43985 -0.43447 -0.43324 -0.43224 -0.41959 -0.41660 -0.40905 -0.40625 -0.40387 -0.39840 -0.38915 -0.38239 -0.38146 -0.37227 -0.33772 -0.33640 -0.33174 -0.33083 -0.32679 -0.32321 -0.32150 -0.00559 0.01774 0.02378 0.03359 0.06037 0.06396 0.07486 0.08783 0.09873 0.10459 0.11777 0.11992 0.12939 0.13507 0.14466 0.14708 0.15394 0.15914 0.16258 0.16449 0.16640 0.17675 0.18021 0.18659 0.19554 0.20012 0.20264 0.20742 0.21794 0.22414 0.22586 0.23521 0.23762 0.24232 0.24624 0.25461 0.25498 0.26041 0.26600 0.27089 0.27514 0.27609 0.28396 0.28731 0.28960 0.29582 0.29994 0.30464 0.31008 0.32332 0.32342 0.33994 0.34906 0.36112 0.36355 0.37278 0.39255 0.40000 0.42828 0.43156 0.44971 0.46209 0.46803 0.47098 0.48557 0.50101 0.50866 0.51936 0.52769 0.53332 0.53704 0.54780 0.55251 0.56639 0.57260 0.58761 0.59065 0.60223 0.61704 0.62826 0.63780 0.64169 0.65066 0.65490 0.66859 0.69623 0.70851 0.78357 0.93114 0.95369 0.96175 0.96322 0.97164 0.97657 0.99288 0.99383 1.00356 1.01194 1.01441 1.02616 1.03640 1.04139 1.05858 1.06499 1.07341 1.07982 1.08864 1.09157 1.10515 1.12173 1.12566 1.14079 1.15355 1.17132 1.23205 1.25498 1.25964 1.27552 1.27816 1.28184 1.29767 1.30504 1.31372 1.32006 1.32465 1.33352 1.34305 1.35461 1.36653 1.37075 1.38201 1.38638 1.40001 1.40178 1.41365 1.42518 1.44414 1.45474 1.46021 1.46279 1.48529 1.49538 1.49883 1.52716 1.55316 1.56117 1.56767 1.58413 1.59566 1.60997 1.62905 1.63281 1.64892 1.65434 1.67037 1.68853 1.70353 1.71310 1.73391 1.74857 1.76901 1.79899 1.82192 1.85001 1.86956 1.97996 2.00330 2.02216 2.02907 2.03447 2.04717 2.10087 2.10817 2.15027 2.19704 2.22941 2.24764 2.26767 2.27586 2.29883 2.30992 2.34618 2.35267 2.38092 2.38521 2.41459 2.45597 2.49057 2.54935 2.57156 2.58724 2.61158 2.65888 2.68208 2.69369 2.70838 2.71846 2.73962 2.77502 2.79240 2.81211 2.82952 2.90746 2.94505 3.06570 3.08195 3.09334 3.10458 3.11386 3.12016 3.12936 3.14528 3.14929 3.15650 3.16195 3.17118 3.18588 3.19178 3.23349 3.27107 3.30311 3.30450 3.32044 3.32872 3.33262 3.33884 3.35583 3.46462 3.59991 3.66360 3.69178 3.70328 3.71090 3.72769 3.73778 3.77661 3.79418 3.80261 3.81615 3.82593 3.83367 3.84253 3.88002 3.88972 3.90112 3.90805 3.91482 3.92128 3.92909 3.93593 3.94616 3.95005 3.96734 4.08162 4.23581 4.24533 4.38406 4.64504 4.65784 4.99299 5.00740 5.01078 5.03157 5.03656 5.04083 5.06147 5.10835 5.35388 5.36699 5.40042 5.40199 5.42343 5.45879 5.47046 5.56113 5.62088 5.63550 5.65042 5.66447 5.68573 5.71259 5.71828 5.79662 6.30607 6.32782 6.37126 6.40621 6.43413 6.45194 6.49267 6.63500 6.66954 14.54617 49.87833 49.88419 49.89829 49.90603 49.91653 49.93198 49.95689 49.97897 66.82243 66.84157 66.84969 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960844 -0.411417 -0.425138 -0.404650 -0.929731 0.605045 0.589657 0.344733 0.312971 -0.873585 0.466307 -0.765854 0.358435 0.428793 0.383387 -0.739461 0.410324 -0.638455 0.313396 -0.660669 0.357789 0.313535 -0.666704 0.357355 0.313817 -0.722684 0.412411 0.309548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.960844 -0.411417 -0.425138 -0.404650 0.264971 0.021515 -0.024032 0.015596 -0.012087 0.010655 0.004468 -0.000725 0.00000 1.62138926e+00 2.66632878e+00 -3.70828887e+00 1.08363207e+02 -7.04547163e-01 1.06134505e+02 1.47393754e+00 -8.36099902e-01 9.91214066e+01 -16.3810 -12.0319 -0.0011 -0.0007 0.0003 5.9668 22.7657 27.8482 48.3374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0699 25.6909 48.0316 54.8614 61.4865 71.2734 78.0888 93.1426 99.4336 109.5883 133.1609 139.9463 173.0185 178.9947 188.6460 198.2969 201.5065 223.8621 226.2561 243.9879 256.0375 265.1216 278.9332 289.5989 295.1908 303.5058 314.6834 351.5799 361.1950 374.1496 407.4420 439.4435 459.7386 467.6814 495.9627 506.8338 512.3624 539.7898 570.4447 638.3781 675.6484 697.2955 707.3545 739.2716 770.2818 800.1903 816.0506 833.3901 949.4109 983.4945 1014.3532 1082.9036 1176.4622 1353.4344 1584.9940 1597.4201 1604.0421 1619.4029 1641.7641 1643.5083 1673.3193 1768.6872 2228.6931 2509.0516 3331.2550 3411.2055 3438.9229 3444.8460 3455.3831 3492.6416 3569.3774 3669.9069 3707.4786 3759.6762 3828.0451 3830.0600 3833.4762 3833.7370 5.4872 7.0004 5.6256 7.2567 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14.793610 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1212 6.7771 -9.4255 12.3189 -83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876 -5.0008 -4.6919 9.6927 12.5694 -0.7844 -9.8876 27.3604 24.3273 -69.2365 32.5926 57.8611 -66.9114 4.1609 7.4056 -28.8307 10.9879 -2267.8824 -1476.6847 -444.6744 182.9981 31.8650 128.2895 -73.3005 -62.3918 -39.5339 -517.4474 -326.0766 -287.1777 -37.1338 28.3076 6.3563 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.558635 1.034E-9 1.411E-5 0.2090648 0.2330263 -936.3256088 -936.3246646 -936.4033464 -7.9602122,-0.8597842,8.8199964,6.9431948,3.1008037,-7.2041477 C01 [X(B1F3H16O8)] 0.1277326 2.3594189 -4.2316008 2.3122968 -0.0028607 0.006223 0.0353149 2.3724397 0.0388675 -0.0630762 0.0928067 2.3456619 -1.1719509 -0.3240458 0.0779388 -0.3273083 -0.8948453 0.0706555 0.0679775 0.0584856 -0.6039275 -1.2272394 0.2841303 -0.0035874 0.2767232 -0.8005445 0.018821 0.0162472 0.0020191 -0.5907621 -0.6619778 -0.0430781 0.0085789 -0.0477064 -0.7553015 0.2951233 0.0444329 0.2674874 -1.2763103 -1.6762767 0.0099968 -0.0044253 0.0234237 -1.4582657 -0.3089417 -0.0019216 -0.3214398 -0.9576295 1.2805535 0.6801628 0.0491257 0.6849628 0.8327678 0.0018131 0.0440024 -0.004871 0.3991794 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0.4307549 -0.0284006 -0.0114283 -0.0231338 0.2810678 108.8480009|-0.0194809|105.6184177|-0.0082198|-1.5017742|99.1527005 -0.000012075 -0.000010504 0.000008917 0.000023354 0.000003371 -0.000014455 0.000016240 0.000001980 -0.000010062 0.000006090 0.000001601 -0.000011870 0.000009237 0.000007323 -0.000008623 -0.000022475 -0.000012355 0.000003080 0.000011854 -0.000017297 -0.000002489 -0.000008622 0.000003846 0.000008027 0.000007122 -0.000016381 -0.000008911 -0.000009283 -0.000019076 -0.000003276 -0.000009129 -0.000013128 0.000001544 0.000030610 0.000004441 -0.000006275 0.000009666 0.000010329 -0.000000272 -0.000000322 -0.000012998 -0.000002918 -0.000053686 0.000001196 0.000031417 0.000025272 0.000016856 0.000014319 -0.000028194 0.000013312 -0.000001775 -0.000001580 -0.000021900 -0.000009887 0.000012990 -0.000007427 -0.000010327 -0.000020961 0.000019551 0.000005337 0.000033566 0.000019396 0.000002637 0.000011988 0.000008442 -0.000006676 -0.000003101 0.000003635 0.000001800 0.000004014 0.000015211 0.000003181 -0.000004051 0.000023766 -0.000003939 -0.000004737 -0.000002731 0.000008910 -0.000012480 -0.000012317 0.000003011 -0.000011306 -0.000008144 0.000009575 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0638,-1.5913,.3664;-1.1474,-2.4578,.601;1.151,-2.2874,.4418;-.21,-1.0179,-.9212;-.0745,-.5393,1.4149;.7544,.0778,1.4315;-.9329,.0576,1.4157;1.6689,3.5285,-.7774;-3.941,-1.046,-.5991;-2.1572,.8754,1.3944;-1.9986,1.599,.7411;1.9587,.9933,1.4504;2.6223,.471,.9473;-2.8107,.2687,.9816;1.7137,1.7198,.8368;1.1667,2.7312,-.5669;1.4128,2.0648,-1.2468;-3.7029,-1.1655,.329;-2.9288,-1.7513,.3146;3.4789,-.6425,-.2327;3.0501,-.2342,-1.0098;2.9006,-1.3914,-.0239;1.7624,.5574,-2.135;1.783,.5364,-3.1002;1.0314,-.0272,-1.8705;-1.5775,2.9038,-.3418;-.6037,2.8745,-.4709;-1.953,2.7504,-1.2176; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0638,-1.5913,.3664;-1.1474,-2.4578,.601;1.151,-2.2874,.4418;-.21,-1.0179,-.9212;-.0745,-.5393,1.4149;.7544,.0778,1.4315;-.9329,.0576,1.4157;1.6689,3.5285,-.7774;-3.941,-1.046,-.5991;-2.1572,.8754,1.3944;-1.9986,1.599,.7411;1.9587,.9933,1.4504;2.6223,.471,.9473;-2.8107,.2687,.9816;1.7137,1.7198,.8368;1.1667,2.7312,-.5669;1.4128,2.0648,-1.2468;-3.7029,-1.1655,.329;-2.9288,-1.7513,.3146;3.4789,-.6425,-.2327;3.0501,-.2342,-1.0098;2.9006,-1.3914,-.0239;1.7624,.5574,-2.135;1.783,.5364,-3.1002;1.0314,-.0272,-1.8705;-1.5775,2.9038,-.3418;-.6037,2.8745,-.4709;-1.953,2.7504,-1.2176; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF38 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 372 A 360 A 360 560 372 56 56 944.0793793100 28 28 28 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) -0.0299081581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407086 0.000000 1.402149 2.310190 0.000000 1.417085 2.295473 2.306855 0.000000 1.485389 2.344050 2.346243 2.388487 0.000000 2.142451 3.276615 2.594456 2.768705 1.033509 0.000000 2.138939 2.652722 3.284804 2.672087 1.045497 1.687497 0.000000 5.524800 6.757762 5.964851 4.921403 4.938854 4.197932 4.860660 0.000000 4.032666 3.352310 5.343542 3.745058 4.389044 5.237746 3.785030 7.240792 0.000000 3.394606 3.571986 4.674894 3.568994 2.517801 3.019115 1.472481 5.137586 3.293574 0.000000 3.749971 4.147550 5.011410 3.579223 2.954435 3.220259 1.991711 4.413582 3.544767 0.987689 0.000000 3.456243 4.720060 3.525981 3.791007 2.546259 1.512785 3.039331 3.387352 6.570028 4.117909 4.065703 0.000000 3.435978 4.786275 3.166869 3.705338 2.917510 1.969261 3.609646 3.637566 6.911593 4.817374 4.761105 0.983031 0.000000 3.373982 3.216453 4.745586 3.469880 2.885787 3.598511 1.938910 5.812702 2.346252 0.982568 1.577036 4.846816 5.436916 0.000000 3.787449 5.068940 4.065824 3.779669 2.938573 1.992499 3.178412 2.424618 6.456569 4.000942 3.715481 0.982040 1.548414 4.753611 0.000000 4.590140 5.800388 5.118974 4.009499 4.020415 3.347193 3.935315 0.965532 6.352712 4.282377 3.607213 2.777879 3.085435 4.927625 1.814428 0.000000 4.260326 5.515702 4.675659 3.498886 4.009742 3.399262 4.076749 1.558312 6.225737 4.597322 3.975767 2.953127 2.969405 5.101960 2.133306 0.983342 0.000000 3.664041 2.876518 4.983096 3.712833 3.838849 4.756992 3.217102 7.218993 0.965646 2.772946 3.273684 6.162022 6.562638 1.810774 6.158077 6.300754 6.252043 0.000000 2.869920 1.937703 4.116864 3.075284 3.290456 4.261398 2.910009 7.085737 1.535245 2.942854 3.503100 5.719254 6.012805 2.130551 5.820144 6.135370 5.987501 0.970788 0.000000 3.716183 5.039127 2.929133 3.771251 3.918072 3.272713 4.761328 4.579210 7.439889 6.059364 5.997939 2.796272 1.834553 6.470210 3.136889 4.103525 3.553351 7.222612 6.525910 0.000000 3.665082 5.015840 3.151163 3.354143 3.966803 3.365630 4.672494 4.014849 7.050118 5.841842 5.649447 2.958079 2.123754 6.210344 3.002353 3.540690 2.832344 6.947142 6.309027 0.976962 0.000000 2.996683 4.232481 2.020107 3.258821 3.412815 2.980395 4.343634 5.127350 6.874428 5.721068 5.790514 2.957595 2.118734 6.032090 3.439392 4.505159 3.956531 6.616714 5.850307 0.968965 1.527580 0.000000 3.769573 5.004445 3.886766 2.800940 4.144769 3.737139 4.485737 3.267883 6.120395 5.284030 4.847967 3.617107 3.201171 5.541717 3.191447 2.745758 1.784185 6.237730 5.773970 2.829278 1.884386 3.090293 0.000000 4.467183 5.590313 4.573740 3.337059 4.999373 4.669531 5.291346 3.789551 6.443936 5.986751 5.494175 4.576782 4.134072 6.151069 4.111576 3.408001 2.430620 6.689626 6.252701 3.533855 2.562998 3.798490 0.965600 0.000000 2.941033 4.094252 3.235643 1.850251 3.504140 3.315242 3.829376 3.774163 5.232480 4.651947 4.318109 3.595725 3.274003 4.794139 3.293497 3.053924 2.216069 5.342870 4.840469 3.008520 2.204324 2.960507 0.972752 1.547545 0.000000 4.795779 5.460869 5.916763 4.193538 4.147325 4.070524 3.406685 3.334595 4.610126 2.732208 1.747169 4.400770 5.021896 3.196246 3.690927 2.758883 3.234989 4.639672 4.891508 6.176987 5.631029 6.213169 4.458327 4.950440 4.211211 0.000000 4.575616 5.466084 5.527865 3.938076 3.935741 3.644845 3.406229 2.384609 5.150206 3.144680 2.245365 3.714238 4.265571 3.710913 2.900547 1.778773 2.307356 5.154274 5.236521 5.393763 4.827465 5.538707 3.706316 4.251641 3.612798 0.982825 0.000000 4.992901 5.575115 6.145598 4.162477 4.613163 4.635837 3.902082 3.730655 4.329801 3.221774 2.272541 5.050430 5.551257 3.425057 4.327500 3.186956 3.435071 4.559428 4.854385 6.479741 5.829447 6.491290 4.410843 4.733310 4.128938 0.965165 1.547199 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5856,-1.486,-.0042;-1.8835,-2.021,-.1;.3595,-2.5085,.1609;-.3046,-.7584,-1.1873;-.536,-.5966,1.1845;.4041,-.2522,1.4409;-1.1874,.2198,1.1373;2.6342,3.0036,.0092;-3.8935,.2623,-1.5087;-2.1206,1.3549,1.0429;-1.6448,2.0679,.5524;1.7759,.2669,1.8114;2.3678,-.3676,1.3495;-2.8105,1.0126,.4327;1.8641,1.0955,1.2918;1.9071,2.3683,-.0006;2.1045,1.7372,-.7284;-3.8935,-.0214,-.5857;-3.3158,-.8013,-.5642;3.1262,-1.5464,.1659;2.9914,-.9494,-.5955;2.3406,-2.1135,.1493;2.2208,.2992,-1.7781;2.4352,.3781,-2.7162;1.3231,-.0734,-1.7394;-.6792,3.3041,-.217;.2573,3.0077,-.1828;-.8914,3.3624,-1.1567; 0.6189918 0.4918027 0.3498597 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558635039924 -936.558635040 1 9.335132855839e+02 -4.107662369511e+03 1.293529531912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT101.700S Fri May 5 11:17:28 2023 -24.65652 -24.65629 -24.65622 -19.16134 -19.14135 -19.13528 -19.13385 -19.12810 -19.12614 -19.12571 -19.12421 -6.87482 -1.21345 -1.17025 -1.16829 -1.06216 -1.03518 -1.02598 -1.02296 -1.01933 -1.01377 -1.00413 -1.00331 -0.59767 -0.57928 -0.55744 -0.54870 -0.54462 -0.53855 -0.53502 -0.53224 -0.53128 -0.52551 -0.51261 -0.50373 -0.43985 -0.43447 -0.43324 -0.43224 -0.41959 -0.41660 -0.40905 -0.40625 -0.40387 -0.39840 -0.38915 -0.38239 -0.38146 -0.37227 -0.33772 -0.33640 -0.33174 -0.33083 -0.32679 -0.32321 -0.32150 -0.00559 0.01774 0.02378 0.03359 0.06037 0.06396 0.07486 0.08783 0.09873 0.10459 0.11777 0.11992 0.12939 0.13507 0.14466 0.14708 0.15394 0.15914 0.16258 0.16449 0.16640 0.17675 0.18021 0.18659 0.19554 0.20012 0.20264 0.20742 0.21794 0.22414 0.22586 0.23521 0.23762 0.24232 0.24624 0.25461 0.25498 0.26041 0.26600 0.27089 0.27514 0.27609 0.28396 0.28731 0.28960 0.29582 0.29994 0.30464 0.31008 0.32332 0.32342 0.33994 0.34906 0.36112 0.36355 0.37278 0.39255 0.40000 0.42828 0.43156 0.44971 0.46209 0.46803 0.47098 0.48557 0.50101 0.50866 0.51936 0.52769 0.53332 0.53704 0.54780 0.55251 0.56639 0.57260 0.58761 0.59065 0.60223 0.61704 0.62826 0.63780 0.64169 0.65066 0.65490 0.66859 0.69623 0.70851 0.78357 0.93114 0.95369 0.96175 0.96322 0.97164 0.97657 0.99288 0.99383 1.00356 1.01194 1.01441 1.02616 1.03640 1.04139 1.05858 1.06499 1.07341 1.07982 1.08864 1.09157 1.10515 1.12173 1.12566 1.14079 1.15355 1.17132 1.23205 1.25498 1.25964 1.27552 1.27816 1.28184 1.29767 1.30504 1.31372 1.32006 1.32465 1.33352 1.34305 1.35461 1.36653 1.37075 1.38201 1.38638 1.40001 1.40178 1.41365 1.42518 1.44414 1.45474 1.46021 1.46279 1.48529 1.49538 1.49883 1.52716 1.55316 1.56117 1.56767 1.58413 1.59566 1.60997 1.62905 1.63281 1.64892 1.65434 1.67037 1.68853 1.70353 1.71310 1.73391 1.74857 1.76901 1.79899 1.82192 1.85001 1.86956 1.97996 2.00330 2.02216 2.02907 2.03447 2.04717 2.10087 2.10817 2.15027 2.19704 2.22941 2.24764 2.26767 2.27586 2.29883 2.30992 2.34618 2.35267 2.38092 2.38521 2.41459 2.45597 2.49057 2.54935 2.57156 2.58724 2.61158 2.65888 2.68208 2.69369 2.70838 2.71846 2.73962 2.77502 2.79240 2.81211 2.82952 2.90746 2.94505 3.06570 3.08195 3.09334 3.10458 3.11386 3.12016 3.12936 3.14528 3.14929 3.15650 3.16195 3.17118 3.18588 3.19178 3.23349 3.27107 3.30311 3.30450 3.32044 3.32872 3.33262 3.33884 3.35583 3.46462 3.59991 3.66359 3.69178 3.70328 3.71090 3.72769 3.73778 3.77661 3.79418 3.80261 3.81615 3.82593 3.83367 3.84253 3.88002 3.88972 3.90112 3.90805 3.91482 3.92128 3.92909 3.93593 3.94616 3.95005 3.96734 4.08162 4.23581 4.24533 4.38406 4.64504 4.65784 4.99299 5.00740 5.01078 5.03157 5.03656 5.04083 5.06147 5.10835 5.35388 5.36699 5.40042 5.40199 5.42343 5.45879 5.47046 5.56112 5.62088 5.63550 5.65042 5.66447 5.68573 5.71259 5.71828 5.79662 6.30607 6.32782 6.37126 6.40621 6.43413 6.45194 6.49267 6.63500 6.66954 14.54617 49.87833 49.88419 49.89829 49.90603 49.91653 49.93198 49.95689 49.97897 66.82243 66.84157 66.84969 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960845 -0.411417 -0.425138 -0.404650 -0.929731 0.605045 0.589657 0.344734 0.312972 -0.873585 0.466307 -0.765854 0.358435 0.428793 0.383387 -0.739462 0.410324 -0.638455 0.313396 -0.660669 0.357789 0.313535 -0.666704 0.357355 0.313817 -0.722684 0.412411 0.309548 -0.00000 4.1212 6.7771 -9.4255 12.3189 -83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876 -5.0008 -4.6919 9.6927 12.5694 -0.7844 -9.8876 27.3604 24.3273 -69.2365 32.5926 57.8611 -66.9114 4.1609 7.4056 -28.8307 10.9879 -2267.8823 -1476.6846 -444.6743 182.9981 31.8650 128.2895 -73.3005 -62.3918 -39.5339 -517.4474 -326.0766 -287.1776 -37.1338 28.3076 6.3563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-122 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.558635 RMSD=1.296e-09 Dipole=0.1277324,2.3594191,-4.2316013 Quadrupole=-7.9602124,-0.8597847,8.8199971,6.9431945,3.1008036,-7.2041475 PG=C01 [X(B1F3H16O8)] 0 -0.0638466162 -1.5913476249 0.3664375024 0 -1.1474118983 -2.4578096317 0.6010044106 0 1.1509798398 -2.2874355901 0.4417953922 0 -0.2099604454 -1.0178854962 -0.921165513 0 -0.0744610451 -0.5392578502 1.414948142 0 0.7544444535 0.0778177219 1.4315109774 0 -0.9328565853 0.0575846 1.4156774393 0 1.668937481 3.5284628155 -0.7774219659 0 -3.9410411176 -1.0459683823 -0.5991298894 0 -2.1571871146 0.875362231 1.3943556283 0 -1.9986191814 1.5990338638 0.7411435055 0 1.9586528063 0.9932667126 1.4503565557 0 2.6223182956 0.4709539361 0.9472777944 0 -2.8107274663 0.2687389441 0.9816409393 0 1.7136654938 1.7198444563 0.836786589 0 1.1667227955 2.7311540865 -0.5668713886 0 1.412792981 2.0647776529 -1.2468378439 0 -3.7028653716 -1.1655105134 0.3290158401 0 -2.9288393095 -1.7512639478 0.3146446165 0 3.4788524991 -0.6424599805 -0.2326555441 0 3.0501305189 -0.2341590318 -1.0097924239 0 2.9005655714 -1.3914008961 -0.0239319148 0 1.762420697 0.5573971946 -2.1350269074 0 1.7830479163 0.5363934923 -3.1001777886 0 1.031354576 -0.027240907 -1.8704751127 0 -1.577538205 2.9038293731 -0.341814407 0 -0.6036630606 2.8744999464 -0.4708577578 0 -1.9530308086 2.7504087793 -1.2176063506 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0638,-1.5913,.3664;-1.1474,-2.4578,.601;1.151,-2.2874,.4418;-.21,-1.0179,-.9212;-.0745,-.5393,1.4149;.7544,.0778,1.4315;-.9329,.0576,1.4157;1.6689,3.5285,-.7774;-3.941,-1.046,-.5991;-2.1572,.8754,1.3944;-1.9986,1.599,.7411;1.9587,.9933,1.4504;2.6223,.471,.9473;-2.8107,.2687,.9816;1.7137,1.7198,.8368;1.1667,2.7312,-.5669;1.4128,2.0648,-1.2468;-3.7029,-1.1655,.329;-2.9288,-1.7513,.3146;3.4789,-.6425,-.2327;3.0501,-.2342,-1.0098;2.9006,-1.3914,-.0239;1.7624,.5574,-2.135;1.783,.5364,-3.1002;1.0314,-.0272,-1.8705;-1.5775,2.9038,-.3418;-.6037,2.8745,-.4709;-1.953,2.7504,-1.2176; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF38 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 372 A 360 A 360 560 372 56 56 944.0793793100 28 28 28 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) -0.0299081581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407086 0.000000 1.402149 2.310190 0.000000 1.417085 2.295473 2.306855 0.000000 1.485389 2.344050 2.346243 2.388487 0.000000 2.142451 3.276615 2.594456 2.768705 1.033509 0.000000 2.138939 2.652722 3.284804 2.672087 1.045497 1.687497 0.000000 5.524800 6.757762 5.964851 4.921403 4.938854 4.197932 4.860660 0.000000 4.032666 3.352310 5.343542 3.745058 4.389044 5.237746 3.785030 7.240792 0.000000 3.394606 3.571986 4.674894 3.568994 2.517801 3.019115 1.472481 5.137586 3.293574 0.000000 3.749971 4.147550 5.011410 3.579223 2.954435 3.220259 1.991711 4.413582 3.544767 0.987689 0.000000 3.456243 4.720060 3.525981 3.791007 2.546259 1.512785 3.039331 3.387352 6.570028 4.117909 4.065703 0.000000 3.435978 4.786275 3.166869 3.705338 2.917510 1.969261 3.609646 3.637566 6.911593 4.817374 4.761105 0.983031 0.000000 3.373982 3.216453 4.745586 3.469880 2.885787 3.598511 1.938910 5.812702 2.346252 0.982568 1.577036 4.846816 5.436916 0.000000 3.787449 5.068940 4.065824 3.779669 2.938573 1.992499 3.178412 2.424618 6.456569 4.000942 3.715481 0.982040 1.548414 4.753611 0.000000 4.590140 5.800388 5.118974 4.009499 4.020415 3.347193 3.935315 0.965532 6.352712 4.282377 3.607213 2.777879 3.085435 4.927625 1.814428 0.000000 4.260326 5.515702 4.675659 3.498886 4.009742 3.399262 4.076749 1.558312 6.225737 4.597322 3.975767 2.953127 2.969405 5.101960 2.133306 0.983342 0.000000 3.664041 2.876518 4.983096 3.712833 3.838849 4.756992 3.217102 7.218993 0.965646 2.772946 3.273684 6.162022 6.562638 1.810774 6.158077 6.300754 6.252043 0.000000 2.869920 1.937703 4.116864 3.075284 3.290456 4.261398 2.910009 7.085737 1.535245 2.942854 3.503100 5.719254 6.012805 2.130551 5.820144 6.135370 5.987501 0.970788 0.000000 3.716183 5.039127 2.929133 3.771251 3.918072 3.272713 4.761328 4.579210 7.439889 6.059364 5.997939 2.796272 1.834553 6.470210 3.136889 4.103525 3.553351 7.222612 6.525910 0.000000 3.665082 5.015840 3.151163 3.354143 3.966803 3.365630 4.672494 4.014849 7.050118 5.841842 5.649447 2.958079 2.123754 6.210344 3.002353 3.540690 2.832344 6.947142 6.309027 0.976962 0.000000 2.996683 4.232481 2.020107 3.258821 3.412815 2.980395 4.343634 5.127350 6.874428 5.721068 5.790514 2.957595 2.118734 6.032090 3.439392 4.505159 3.956531 6.616714 5.850307 0.968965 1.527580 0.000000 3.769573 5.004445 3.886766 2.800940 4.144769 3.737139 4.485737 3.267883 6.120395 5.284030 4.847967 3.617107 3.201171 5.541717 3.191447 2.745758 1.784185 6.237730 5.773970 2.829278 1.884386 3.090293 0.000000 4.467183 5.590313 4.573740 3.337059 4.999373 4.669531 5.291346 3.789551 6.443936 5.986751 5.494175 4.576782 4.134072 6.151069 4.111576 3.408001 2.430620 6.689626 6.252701 3.533855 2.562998 3.798490 0.965600 0.000000 2.941033 4.094252 3.235643 1.850251 3.504140 3.315242 3.829376 3.774163 5.232480 4.651947 4.318109 3.595725 3.274003 4.794139 3.293497 3.053924 2.216069 5.342870 4.840469 3.008520 2.204324 2.960507 0.972752 1.547545 0.000000 4.795779 5.460869 5.916763 4.193538 4.147325 4.070524 3.406685 3.334595 4.610126 2.732208 1.747169 4.400770 5.021896 3.196246 3.690927 2.758883 3.234989 4.639672 4.891508 6.176987 5.631029 6.213169 4.458327 4.950440 4.211211 0.000000 4.575616 5.466084 5.527865 3.938076 3.935741 3.644845 3.406229 2.384609 5.150206 3.144680 2.245365 3.714238 4.265571 3.710913 2.900547 1.778773 2.307356 5.154274 5.236521 5.393763 4.827465 5.538707 3.706316 4.251641 3.612798 0.982825 0.000000 4.992901 5.575115 6.145598 4.162477 4.613163 4.635837 3.902082 3.730655 4.329801 3.221774 2.272541 5.050430 5.551257 3.425057 4.327500 3.186956 3.435071 4.559428 4.854385 6.479741 5.829447 6.491290 4.410843 4.733310 4.128938 0.965165 1.547199 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5856,-1.486,-.0042;-1.8835,-2.021,-.1;.3595,-2.5085,.1609;-.3046,-.7584,-1.1873;-.536,-.5966,1.1845;.4041,-.2522,1.4409;-1.1874,.2198,1.1373;2.6342,3.0036,.0092;-3.8935,.2623,-1.5087;-2.1206,1.3549,1.0429;-1.6448,2.0679,.5524;1.7759,.2669,1.8114;2.3678,-.3676,1.3495;-2.8105,1.0126,.4327;1.8641,1.0955,1.2918;1.9071,2.3683,-.0006;2.1045,1.7372,-.7284;-3.8935,-.0214,-.5857;-3.3158,-.8013,-.5642;3.1262,-1.5464,.1659;2.9914,-.9494,-.5955;2.3406,-2.1135,.1493;2.2208,.2992,-1.7781;2.4352,.3781,-2.7162;1.3231,-.0734,-1.7394;-.6792,3.3041,-.217;.2573,3.0077,-.1828;-.8914,3.3624,-1.1567; 0.6189918 0.4918027 0.3498597 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= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558635039924 -936.558635040 1 9.335132855839e+02 -4.107662369511e+03 1.293529531912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. 1 Singlet-A 7.8116 158.72 0.0368 0.000 56 57 0.65572 56 58 0.20919 -936.271564133 2 Singlet-A 7.8327 158.29 0.0207 0.000 55 57 0.65994 55 59 0.16420 3 Singlet-A 7.9033 156.88 0.0728 0.000 53 58 0.14587 54 57 0.63359 54 58 -0.14916 4 Singlet-A 7.9934 155.11 0.0177 0.000 50 57 0.12359 52 58 0.10025 53 57 0.63754 54 58 0.14083 5 Singlet-A 8.0622 153.78 0.0418 0.000 50 57 0.19511 51 57 0.12108 52 57 0.61196 53 58 0.10836 54 57 -0.12792 6 Singlet-A 8.1623 151.90 0.1566 0.000 50 57 0.60794 50 58 0.15726 52 57 -0.22131 53 57 -0.12593 7 Singlet-A 8.1978 151.24 0.0441 0.000 50 57 -0.12918 51 57 0.64469 52 57 -0.11537 52 58 -0.11961 53 58 0.10101 8 Singlet-A 8.5767 144.56 0.0204 0.000 56 57 -0.22977 56 58 0.59452 56 59 -0.25846 9 Singlet-A 8.6307 143.65 0.0021 0.000 52 57 -0.10858 53 57 0.12283 53 58 0.10245 54 57 -0.15572 54 58 -0.35273 55 58 0.53567 10 Singlet-A 8.7155 142.26 0.0167 0.000 52 58 0.11231 53 57 -0.12597 53 58 -0.14935 54 58 0.46896 55 58 0.42989 11 Singlet-A 8.7530 141.65 0.0007 0.000 52 58 0.12215 56 58 0.28397 56 59 0.61147 12 Singlet-A 8.7611 141.52 0.0118 0.000 54 57 -0.10328 54 59 0.10377 55 57 -0.18794 55 59 0.60892 55 62 0.14498 13 Singlet-A 8.8264 140.47 0.0047 0.000 51 57 -0.17704 51 58 -0.11839 52 58 -0.27595 53 58 0.48721 54 58 0.27391 55 59 -0.12294 14 Singlet-A 8.8577 139.97 0.0050 0.000 49 57 0.10523 52 58 0.53419 53 57 -0.13201 53 58 0.28995 54 59 0.20662 15 Singlet-A 8.9116 139.13 0.0046 0.000 52 58 -0.17435 53 58 -0.16316 54 59 0.60703 55 59 -0.12966 16 Singlet-A 8.9559 138.44 0.0019 0.000 51 58 0.57864 52 59 0.17004 53 57 -0.10556 53 59 0.19792 56 60 -0.14033 17 Singlet-A 8.9939 137.85 0.0176 0.000 50 57 0.10810 50 58 -0.22878 52 59 0.12679 53 59 0.18959 56 60 0.58816 18 Singlet-A 9.0129 137.56 0.0314 0.000 50 57 0.14819 50 58 -0.35729 51 58 -0.24196 53 59 0.36962 56 60 -0.29926 19 Singlet-A 9.0319 137.27 0.0032 0.000 50 58 0.18872 51 58 -0.17876 51 59 -0.14872 52 59 0.60336 20 Singlet-A 9.0512 136.98 0.0053 0.000 50 58 0.44628 52 59 -0.19758 53 58 -0.14358 53 59 0.42987 PT4575.600S Fri May 5 11:27:01 2023 -24.65652 -24.65629 -24.65622 -19.16134 -19.14135 -19.13528 -19.13385 -19.12810 -19.12614 -19.12571 -19.12421 -6.87482 -1.21345 -1.17025 -1.16829 -1.06216 -1.03518 -1.02598 -1.02296 -1.01933 -1.01377 -1.00413 -1.00331 -0.59767 -0.57928 -0.55744 -0.54870 -0.54462 -0.53855 -0.53502 -0.53224 -0.53128 -0.52551 -0.51261 -0.50373 -0.43985 -0.43447 -0.43324 -0.43224 -0.41959 -0.41660 -0.40905 -0.40625 -0.40387 -0.39840 -0.38915 -0.38239 -0.38146 -0.37227 -0.33772 -0.33640 -0.33174 -0.33083 -0.32679 -0.32321 -0.32150 -0.00559 0.01774 0.02378 0.03359 0.06037 0.06396 0.07486 0.08783 0.09873 0.10459 0.11777 0.11992 0.12939 0.13507 0.14466 0.14708 0.15394 0.15914 0.16258 0.16449 0.16640 0.17675 0.18021 0.18659 0.19554 0.20012 0.20264 0.20742 0.21794 0.22414 0.22586 0.23521 0.23762 0.24232 0.24624 0.25461 0.25498 0.26041 0.26600 0.27089 0.27514 0.27609 0.28396 0.28731 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2.03447 2.04717 2.10087 2.10817 2.15027 2.19704 2.22941 2.24764 2.26767 2.27586 2.29883 2.30992 2.34618 2.35267 2.38092 2.38521 2.41459 2.45597 2.49057 2.54935 2.57156 2.58724 2.61158 2.65888 2.68208 2.69369 2.70838 2.71846 2.73962 2.77502 2.79240 2.81211 2.82952 2.90746 2.94505 3.06570 3.08195 3.09334 3.10458 3.11386 3.12016 3.12936 3.14528 3.14929 3.15650 3.16195 3.17118 3.18588 3.19178 3.23349 3.27107 3.30311 3.30450 3.32044 3.32872 3.33262 3.33884 3.35583 3.46462 3.59991 3.66359 3.69178 3.70328 3.71090 3.72769 3.73778 3.77661 3.79418 3.80261 3.81615 3.82593 3.83367 3.84253 3.88002 3.88972 3.90112 3.90805 3.91482 3.92128 3.92909 3.93593 3.94616 3.95005 3.96734 4.08162 4.23581 4.24533 4.38406 4.64504 4.65784 4.99299 5.00740 5.01078 5.03157 5.03656 5.04083 5.06147 5.10835 5.35388 5.36699 5.40042 5.40199 5.42343 5.45879 5.47046 5.56112 5.62088 5.63550 5.65042 5.66447 5.68573 5.71259 5.71828 5.79662 6.30607 6.32782 6.37126 6.40621 6.43413 6.45194 6.49267 6.63500 6.66954 14.54617 49.87833 49.88419 49.89829 49.90603 49.91653 49.93198 49.95689 49.97897 66.82243 66.84157 66.84969 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960845 -0.411417 -0.425138 -0.404650 -0.929731 0.605045 0.589657 0.344734 0.312972 -0.873585 0.466307 -0.765854 0.358435 0.428793 0.383387 -0.739462 0.410324 -0.638455 0.313396 -0.660669 0.357789 0.313535 -0.666704 0.357355 0.313817 -0.722684 0.412411 0.309548 -0.00000 4.1212 6.7771 -9.4255 12.3189 -83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876 -5.0008 -4.6919 9.6927 12.5694 -0.7844 -9.8876 27.3604 24.3273 -69.2365 32.5926 57.8611 -66.9114 4.1609 7.4056 -28.8307 10.9879 -2267.8823 -1476.6846 -444.6743 182.9981 31.8650 128.2895 -73.3005 -62.3918 -39.5339 -517.4474 -326.0766 -287.1776 -37.1338 28.3076 6.3563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-122 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.558635 RMSD=1.296e-09 PG=C01 [X(B1F3H16O8)] 0 -0.0638466162 -1.5913476249 0.3664375024 0 -1.1474118983 -2.4578096317 0.6010044106 0 1.1509798398 -2.2874355901 0.4417953922 0 -0.2099604454 -1.0178854962 -0.921165513 0 -0.0744610451 -0.5392578502 1.414948142 0 0.7544444535 0.0778177219 1.4315109774 0 -0.9328565853 0.0575846 1.4156774393 0 1.668937481 3.5284628155 -0.7774219659 0 -3.9410411176 -1.0459683823 -0.5991298894 0 -2.1571871146 0.875362231 1.3943556283 0 -1.9986191814 1.5990338638 0.7411435055 0 1.9586528063 0.9932667126 1.4503565557 0 2.6223182956 0.4709539361 0.9472777944 0 -2.8107274663 0.2687389441 0.9816409393 0 1.7136654938 1.7198444563 0.836786589 0 1.1667227955 2.7311540865 -0.5668713886 0 1.412792981 2.0647776529 -1.2468378439 0 -3.7028653716 -1.1655105134 0.3290158401 0 -2.9288393095 -1.7512639478 0.3146446165 0 3.4788524991 -0.6424599805 -0.2326555441 0 3.0501305189 -0.2341590318 -1.0097924239 0 2.9005655714 -1.3914008961 -0.0239319148 0 1.762420697 0.5573971946 -2.1350269074 0 1.7830479163 0.5363934923 -3.1001777886 0 1.031354576 -0.027240907 -1.8704751127 0 -1.577538205 2.9038293731 -0.341814407 0 -0.6036630606 2.8744999464 -0.4708577578 0 -1.9530308086 2.7504087793 -1.2176063506 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0638,-1.5913,.3664;-1.1474,-2.4578,.601;1.151,-2.2874,.4418;-.21,-1.0179,-.9212;-.0745,-.5393,1.4149;.7544,.0778,1.4315;-.9329,.0576,1.4157;1.6689,3.5285,-.7774;-3.941,-1.046,-.5991;-2.1572,.8754,1.3944;-1.9986,1.599,.7411;1.9587,.9933,1.4504;2.6223,.471,.9473;-2.8107,.2687,.9816;1.7137,1.7198,.8368;1.1667,2.7312,-.5669;1.4128,2.0648,-1.2468;-3.7029,-1.1655,.329;-2.9288,-1.7513,.3146;3.4789,-.6425,-.2327;3.0501,-.2342,-1.0098;2.9006,-1.3914,-.0239;1.7624,.5574,-2.135;1.783,.5364,-3.1002;1.0314,-.0272,-1.8705;-1.5775,2.9038,-.3418;-.6037,2.8745,-.4709;-1.953,2.7504,-1.2176; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF38 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 684 A 612 A 612 872 684 56 56 944.0793793100 28 28 28 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) -0.0299081581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407086 0.000000 1.402149 2.310190 0.000000 1.417085 2.295473 2.306855 0.000000 1.485389 2.344050 2.346243 2.388487 0.000000 2.142451 3.276615 2.594456 2.768705 1.033509 0.000000 2.138939 2.652722 3.284804 2.672087 1.045497 1.687497 0.000000 5.524800 6.757762 5.964851 4.921403 4.938854 4.197932 4.860660 0.000000 4.032666 3.352310 5.343542 3.745058 4.389044 5.237746 3.785030 7.240792 0.000000 3.394606 3.571986 4.674894 3.568994 2.517801 3.019115 1.472481 5.137586 3.293574 0.000000 3.749971 4.147550 5.011410 3.579223 2.954435 3.220259 1.991711 4.413582 3.544767 0.987689 0.000000 3.456243 4.720060 3.525981 3.791007 2.546259 1.512785 3.039331 3.387352 6.570028 4.117909 4.065703 0.000000 3.435978 4.786275 3.166869 3.705338 2.917510 1.969261 3.609646 3.637566 6.911593 4.817374 4.761105 0.983031 0.000000 3.373982 3.216453 4.745586 3.469880 2.885787 3.598511 1.938910 5.812702 2.346252 0.982568 1.577036 4.846816 5.436916 0.000000 3.787449 5.068940 4.065824 3.779669 2.938573 1.992499 3.178412 2.424618 6.456569 4.000942 3.715481 0.982040 1.548414 4.753611 0.000000 4.590140 5.800388 5.118974 4.009499 4.020415 3.347193 3.935315 0.965532 6.352712 4.282377 3.607213 2.777879 3.085435 4.927625 1.814428 0.000000 4.260326 5.515702 4.675659 3.498886 4.009742 3.399262 4.076749 1.558312 6.225737 4.597322 3.975767 2.953127 2.969405 5.101960 2.133306 0.983342 0.000000 3.664041 2.876518 4.983096 3.712833 3.838849 4.756992 3.217102 7.218993 0.965646 2.772946 3.273684 6.162022 6.562638 1.810774 6.158077 6.300754 6.252043 0.000000 2.869920 1.937703 4.116864 3.075284 3.290456 4.261398 2.910009 7.085737 1.535245 2.942854 3.503100 5.719254 6.012805 2.130551 5.820144 6.135370 5.987501 0.970788 0.000000 3.716183 5.039127 2.929133 3.771251 3.918072 3.272713 4.761328 4.579210 7.439889 6.059364 5.997939 2.796272 1.834553 6.470210 3.136889 4.103525 3.553351 7.222612 6.525910 0.000000 3.665082 5.015840 3.151163 3.354143 3.966803 3.365630 4.672494 4.014849 7.050118 5.841842 5.649447 2.958079 2.123754 6.210344 3.002353 3.540690 2.832344 6.947142 6.309027 0.976962 0.000000 2.996683 4.232481 2.020107 3.258821 3.412815 2.980395 4.343634 5.127350 6.874428 5.721068 5.790514 2.957595 2.118734 6.032090 3.439392 4.505159 3.956531 6.616714 5.850307 0.968965 1.527580 0.000000 3.769573 5.004445 3.886766 2.800940 4.144769 3.737139 4.485737 3.267883 6.120395 5.284030 4.847967 3.617107 3.201171 5.541717 3.191447 2.745758 1.784185 6.237730 5.773970 2.829278 1.884386 3.090293 0.000000 4.467183 5.590313 4.573740 3.337059 4.999373 4.669531 5.291346 3.789551 6.443936 5.986751 5.494175 4.576782 4.134072 6.151069 4.111576 3.408001 2.430620 6.689626 6.252701 3.533855 2.562998 3.798490 0.965600 0.000000 2.941033 4.094252 3.235643 1.850251 3.504140 3.315242 3.829376 3.774163 5.232480 4.651947 4.318109 3.595725 3.274003 4.794139 3.293497 3.053924 2.216069 5.342870 4.840469 3.008520 2.204324 2.960507 0.972752 1.547545 0.000000 4.795779 5.460869 5.916763 4.193538 4.147325 4.070524 3.406685 3.334595 4.610126 2.732208 1.747169 4.400770 5.021896 3.196246 3.690927 2.758883 3.234989 4.639672 4.891508 6.176987 5.631029 6.213169 4.458327 4.950440 4.211211 0.000000 4.575616 5.466084 5.527865 3.938076 3.935741 3.644845 3.406229 2.384609 5.150206 3.144680 2.245365 3.714238 4.265571 3.710913 2.900547 1.778773 2.307356 5.154274 5.236521 5.393763 4.827465 5.538707 3.706316 4.251641 3.612798 0.982825 0.000000 4.992901 5.575115 6.145598 4.162477 4.613163 4.635837 3.902082 3.730655 4.329801 3.221774 2.272541 5.050430 5.551257 3.425057 4.327500 3.186956 3.435071 4.559428 4.854385 6.479741 5.829447 6.491290 4.410843 4.733310 4.128938 0.965165 1.547199 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5856,-1.486,-.0042;-1.8835,-2.021,-.1;.3595,-2.5085,.1609;-.3046,-.7584,-1.1873;-.536,-.5966,1.1845;.4041,-.2522,1.4409;-1.1874,.2198,1.1373;2.6342,3.0036,.0092;-3.8935,.2623,-1.5087;-2.1206,1.3549,1.0429;-1.6448,2.0679,.5524;1.7759,.2669,1.8114;2.3678,-.3676,1.3495;-2.8105,1.0126,.4327;1.8641,1.0955,1.2918;1.9071,2.3683,-.0006;2.1045,1.7372,-.7284;-3.8935,-.0214,-.5857;-3.3158,-.8013,-.5642;3.1262,-1.5464,.1659;2.9914,-.9494,-.5955;2.3406,-2.1135,.1493;2.2208,.2992,-1.7781;2.4352,.3781,-2.7162;1.3231,-.0734,-1.7394;-.6792,3.3041,-.217;.2573,3.0077,-.1828;-.8914,3.3624,-1.1567; 0.6189918 0.4918027 0.3498597 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= 612 RedAO= T EigKep= 4.13D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564793915522 -936.602332271171 -0.037538355649 -936.602503264080 -0.000170992909 -936.602659665540 -0.000156401460 -936.602669736743 -0.000010071204 -936.602670617626 -0.000000880882 -936.602670651590 -0.000000033965 -936.602670662336 -0.000000010746 -936.602670662399 -0.000000000063 -936.602670662471 -0.000000000072 -936.602670662 10 9.333929202989e+02 -4.107990315542e+03 1.293933807606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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50.04294 50.05849 50.06368 50.08471 50.13425 66.98775 67.06649 67.06924 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.326753 -0.483553 -0.452752 -0.486893 -1.298624 0.734628 0.736745 0.299888 0.285672 -0.996731 0.522879 -0.858813 0.398123 0.469613 0.417626 -0.745229 0.451109 -0.674362 0.368353 -0.735829 0.380195 0.340232 -0.673283 0.317378 0.371205 -0.774422 0.473528 0.286565 -0.00000 4.0306 6.7858 -8.9282 11.9166 -82.1513 -82.7041 -68.5955 12.0248 -0.8662 -9.5588 -4.3344 -4.8871 9.2215 12.0248 -0.8662 -9.5588 26.4430 25.2940 -66.6737 31.6952 56.9531 -64.1649 4.3934 7.5966 -26.9097 10.4384 -2225.6459 -1462.9535 -440.6688 173.1852 28.9526 124.1757 -69.0013 -61.1752 -38.5624 -513.8131 -324.1884 -286.5291 -37.9531 28.4478 5.5368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-122 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF38water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6026707 RMSD=2.208e-09 Dipole=0.1262307,2.3851111,-4.0343504 Quadrupole=-7.3647374,-1.0984468,8.4631842,6.7807023,2.8318957,-6.9720544 PG=C01 [X(B1F3H16O8)] 0 -0.0638466162 -1.5913476249 0.3664375024 0 -1.1474118983 -2.4578096317 0.6010044106 0 1.1509798398 -2.2874355901 0.4417953922 0 -0.2099604454 -1.0178854962 -0.921165513 0 -0.0744610451 -0.5392578502 1.414948142 0 0.7544444535 0.0778177219 1.4315109774 0 -0.9328565853 0.0575846 1.4156774393 0 1.668937481 3.5284628155 -0.7774219659 0 -3.9410411176 -1.0459683823 -0.5991298894 0 -2.1571871146 0.875362231 1.3943556283 0 -1.9986191814 1.5990338638 0.7411435055 0 1.9586528063 0.9932667126 1.4503565557 0 2.6223182956 0.4709539361 0.9472777944 0 -2.8107274663 0.2687389441 0.9816409393 0 1.7136654938 1.7198444563 0.836786589 0 1.1667227955 2.7311540865 -0.5668713886 0 1.412792981 2.0647776529 -1.2468378439 0 -3.7028653716 -1.1655105134 0.3290158401 0 -2.9288393095 -1.7512639478 0.3146446165 0 3.4788524991 -0.6424599805 -0.2326555441 0 3.0501305189 -0.2341590318 -1.0097924239 0 2.9005655714 -1.3914008961 -0.0239319148 0 1.762420697 0.5573971946 -2.1350269074 0 1.7830479163 0.5363934923 -3.1001777886 0 1.031354576 -0.027240907 -1.8704751127 0 -1.577538205 2.9038293731 -0.341814407 0 -0.6036630606 2.8744999464 -0.4708577578 0 -1.9530308086 2.7504087793 -1.2176063506