Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF19 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5916,-1.766,-.368;-1.1218,-2.1446,-1.6185;-1.5096,-.8715,.2448;-.4414,-2.8974,.4314;.6759,-1.0596,-.5359;1.4247,-1.6672,-.5062;-1.5391,-.6959,-2.9466;1.5907,2.6341,-.5954;.1075,.9876,-2.8146;-.6883,3.2084,1.5451;.2082,3.2688,1.1618;2.7756,-2.4184,1.1995;2.6986,-1.5124,1.5308;-1.2279,2.8963,.8012;1.9305,-2.8178,1.4177;1.822,2.9176,.2959;2.019,2.0871,.7677;-1.6682,.1524,-3.3897;-2.1203,.6893,-2.7298;.6902,1.2392,-2.0814;.8097,.4018,-1.5937;1.87,.3849,1.5595;1.3804,-.0187,.8207;1.1665,.5434,2.2258;-1.7551,1.7977,-.732;-.8692,1.7759,-1.138;-1.8192,.9311,-.3093;-.4251,.8962,2.961;-.9718,.2951,2.4477;-.5684,1.7799,2.548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229301/Gau-23638.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229301/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 5 7 8 9 9 10 10 10 11 12 12 13 13 14 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 27 6 21 23 18 16 18 20 11 14 30 16 13 15 22 23 25 17 22 19 21 26 23 24 28 26 27 29 30 1.41 1.4207 1.3934 1.4608 2.0091 1.9111 0.9647 1.8091 1.8494 0.9657 0.9635 2.0448 0.9698 0.9769 0.9705 1.7495 1.8648 0.9677 0.9599 2.0705 2.115 1.9585 0.9753 1.8833 0.9634 0.9764 1.9 0.9738 0.9819 1.7883 0.9747 0.9664 0.9611 0.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 1 1 6 6 21 2 18 11 11 14 10 13 12 12 10 8 8 11 16 7 7 9 9 9 21 13 13 17 17 23 5 22 14 14 26 20 3 24 24 29 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 9 10 10 10 11 12 13 13 14 16 16 16 17 18 18 18 20 20 20 22 22 22 22 22 23 24 25 25 25 26 27 28 28 28 3 4 5 4 5 5 7 27 6 21 23 21 23 23 18 20 14 30 30 16 15 22 23 25 11 17 17 22 9 19 19 21 26 26 17 24 23 24 24 13 28 26 27 27 25 25 29 30 30 107.9792 109.3498 110.7466 109.475 107.8004 111.4095 118.0811 124.9961 111.4323 121.4672 121.2283 117.9905 92.0801 86.9092 164.679 147.1826 103.2606 102.2692 102.4094 164.7446 103.9867 153.4385 126.5757 158.4506 106.0962 104.2101 96.3466 163.1549 96.5256 103.7616 89.2689 103.2161 87.4527 95.4359 142.257 116.3621 95.4753 101.309 102.8 94.943 161.5334 95.3899 100.2748 102.8563 163.5499 164.1458 99.3948 97.7004 104.7254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 A54 A55 5 5 10 5 5 10 21 23 30 21 23 30 20 22 28 20 22 28 7 8 2 7 8 2 -1 -1 -1 -2 -2 -2 174.2897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 187.7278 170.6643 168.7332 188.0453 174.2247 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 23 23 1 1 6 6 21 21 1 6 21 2 2 20 20 18 18 14 30 11 30 11 11 14 14 10 10 15 15 12 12 12 10 10 8 11 16 16 16 9 21 13 17 23 22 22 14 27 14 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 17 20 20 22 22 22 24 24 25 25 25 25 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 7 27 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 18 18 18 18 20 20 11 11 14 14 28 28 28 28 16 16 13 13 22 22 23 25 25 17 17 22 22 22 26 26 24 24 24 28 28 26 26 27 27 7 7 7 27 27 27 6 21 23 6 21 23 6 21 23 18 25 9 26 9 26 9 26 17 24 17 24 17 24 13 13 13 9 19 7 19 21 26 16 16 25 25 24 29 24 29 8 17 22 23 17 24 5 26 27 22 22 13 23 24 25 25 28 28 28 29 30 20 20 3 3 57.7059 176.7483 -60.1084 -71.9193 169.1179 47.7728 -91.3543 54.8848 162.1705 150.7222 -63.0387 44.247 30.5898 176.8289 -75.8854 -3.8634 -12.3229 -40.6651 46.1716 105.2314 -167.9319 -164.4789 -77.6423 -123.2048 -17.9029 122.3795 -132.3186 4.3545 109.6563 97.8272 -18.892 -136.8198 46.303 -44.5445 -56.7986 46.9695 55.9157 -39.073 -52.3006 53.7921 48.0857 -57.9004 -9.1403 -109.2032 96.3744 -3.6885 55.5599 -51.2481 -63.9766 -65.5463 -87.6304 96.2099 -2.851 -43.2678 60.8692 -62.2009 46.2161 123.3877 44.1283 -60.1209 49.7532 -53.288 -115.3405 67.0557 -31.2943 47.5906 -58.8104 146.895 45.0479 -108.8651 -10.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1064.5433818231 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.93D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 23 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00159 0.00380 0.00525 0.00595 0.00725 0.00837 0.00865 0.00948 0.01086 0.01240 0.01540 0.01721 0.01959 0.02201 0.02349 0.02733 0.02901 0.03142 0.03312 0.03607 0.03937 0.04012 0.04306 0.04464 0.04634 0.04897 0.04981 0.05163 0.05340 0.05518 0.06017 0.06234 0.06360 0.06547 0.06743 0.06874 0.07186 0.07529 0.07972 0.08080 0.08792 0.09042 0.09375 0.09612 0.10010 0.10460 0.10571 0.11098 0.11970 0.13192 0.13766 0.14534 0.14737 0.15945 0.16111 0.16659 0.16713 0.18084 0.18995 0.19537 0.20441 0.21407 0.36030 0.39565 0.44234 0.46747 0.47137 0.47867 0.48506 0.48946 0.49189 0.50931 0.51207 0.51648 0.52793 0.53216 0.53781 0.54296 0.54487 0.54843 0.55119 0.55485 0.60323 -2.02929355e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.67805 2.72521 2.66152 2.75378 3.66383 3.54117 1.82968 3.33729 3.45710 1.83529 1.83355 3.85461 1.83859 1.85089 1.83872 3.45758 3.54965 1.83817 1.82700 3.89139 3.92919 3.74810 1.84622 3.65072 1.83247 1.85608 3.59310 1.84777 1.85684 3.45872 1.84797 1.83581 1.82822 1.85762 1.87059 1.92455 1.94353 1.90115 1.88798 1.93410 2.14458 2.09775 1.93675 2.10038 1.96032 2.16483 1.59764 1.55018 2.82043 2.49368 1.79979 1.76544 1.78494 2.87815 1.82051 2.63738 2.16057 2.70171 1.87416 1.82123 1.74617 2.81281 1.71960 1.80052 1.57438 1.80171 1.52420 1.70457 2.56238 1.98304 1.58450 1.73069 1.79528 1.63098 2.79769 1.61927 1.69652 1.78971 2.84190 2.80449 1.67811 1.75115 1.82276 3.05821 3.28491 2.96680 2.92448 3.28573 3.00071 1.19111 -3.02509 -0.87055 -0.96278 -3.04489 1.13467 -1.78290 0.95304 2.73998 2.44913 -1.09811 0.68883 0.36619 3.10213 -1.39412 -0.41520 -0.84885 -0.91032 0.60892 1.81173 -2.95222 -2.89817 -1.37893 -2.10666 -0.33347 2.22513 -2.28486 0.06083 1.83402 1.62315 -0.35696 -2.52150 0.94793 -0.66166 -0.95149 0.85219 1.03444 -0.66289 -0.97235 0.87014 0.84670 -0.98085 -0.07504 -1.76715 1.75669 0.06458 0.97867 -0.91700 -1.17612 -1.15771 -1.21805 1.75645 -0.02588 -0.77131 1.02672 -1.10473 0.83270 1.96110 0.77500 -1.02552 0.81170 -0.98594 -1.79806 1.25119 -0.37069 0.66756 -1.18133 2.68069 0.97004 -1.55064 0.09839 0.00005 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 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0.00006 -0.00005 0.00009 -0.00010 0.00004 0.00006 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00003 -0.00004 -0.00020 0.00005 -0.00001 0.00001 0.00007 -0.00009 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00004 -0.00007 -0.00008 0.00006 -0.00005 0.00003 -0.00008 -0.00009 0.00000 -0.00001 0.00006 -0.00015 -0.00009 0.00017 -0.00004 -0.00003 -0.00003 -0.00005 0.00001 0.00017 0.00018 0.00009 -0.00004 0.00006 0.00004 0.00002 0.00012 0.00011 -0.00002 0.00008 0.00006 -0.00040 -0.00046 -0.00012 -0.00004 -0.00005 0.00002 -0.00002 0.00005 -0.00002 -0.00007 -0.00008 -0.00013 -0.00014 -0.00019 -0.00013 -0.00016 -0.00022 0.00037 0.00042 -0.00031 -0.00028 0.00016 0.00024 0.00016 0.00020 0.00008 0.00003 0.00016 0.00026 0.00022 0.00032 -0.00036 -0.00036 -0.00045 -0.00016 0.00085 0.00045 0.00023 -0.00003 -0.00009 0.00027 0.00025 -0.00049 -0.00012 -0.00012 -0.00036 -0.00038 0.00034 0.00012 0.00014 -0.00035 -0.00032 0.00033 0.00029 0.00046 0.00038 -0.00002 -0.00012 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0.00007 0.00049 0.00096 0.00095 -0.00018 -0.00018 0.00013 0.00037 0.00049 0.00063 0.00042 0.00042 -0.00041 -0.00042 -0.00042 -0.00042 -0.00033 -0.00037 -0.00110 -0.00047 0.00090 0.00125 0.00020 0.00019 0.00027 -0.00004 0.00049 -0.00026 -0.00053 -0.00059 -0.00139 -0.00132 -0.00044 -0.00026 -0.00025 0.00024 0.00028 0.00123 0.00143 -0.00009 -0.00010 2.67803 2.72509 2.66150 2.75391 3.66376 3.54183 1.82966 3.33675 3.45742 1.83531 1.83357 3.85472 1.83860 1.85092 1.83870 3.45715 3.54953 1.83821 1.82700 3.89106 3.92912 3.74817 1.84623 3.65040 1.83248 1.85615 3.59334 1.84774 1.85684 3.45875 1.84797 1.83580 1.82821 1.85766 1.87063 1.92458 1.94347 1.90126 1.88789 1.93408 2.14457 2.09766 1.93696 2.10083 1.95968 2.16442 1.59805 1.54969 2.82021 2.49376 1.79974 1.76542 1.78509 2.87753 1.82044 2.63746 2.16065 2.70186 1.87469 1.82113 1.74615 2.81309 1.71969 1.80052 1.57437 1.80163 1.52420 1.70434 2.56233 1.98318 1.58449 1.73062 1.79535 1.63073 2.79739 1.61929 1.69632 1.78980 2.84216 2.80376 1.67810 1.75097 1.82275 3.05778 3.28493 2.96685 2.92475 3.28638 3.00121 1.19191 -3.02411 -0.86963 -0.96220 -3.04443 1.13515 -1.78306 0.95339 2.73952 2.44900 -1.09773 0.68840 0.36600 3.10246 -1.39460 -0.41697 -0.84958 -0.91092 0.60828 1.81168 -2.95230 -2.89794 -1.37873 -2.10649 -0.33327 2.22502 -2.28495 0.06110 1.83431 1.62351 -0.35688 -2.52102 0.94889 -0.66071 -0.95167 0.85202 1.03458 -0.66252 -0.97185 0.87077 0.84712 -0.98043 -0.07545 -1.76757 1.75627 0.06416 0.97835 -0.91737 -1.17722 -1.15818 -1.21715 1.75770 -0.02567 -0.77112 1.02699 -1.10478 0.83319 1.96084 0.77447 -1.02611 0.81031 -0.98726 -1.79851 1.25093 -0.37094 0.66780 -1.18105 2.68193 0.97147 -1.55072 0.09830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.001436 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.744698e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 5 7 8 9 9 10 10 10 11 12 12 13 13 14 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 27 6 21 23 18 16 18 20 11 14 30 16 13 15 22 23 25 17 22 19 21 26 23 24 28 26 27 29 30 1.4172 1.4421 1.4084 1.4572 1.9388 1.8739 0.9682 1.766 1.8294 0.9712 0.9703 2.0398 0.9729 0.9794 0.973 1.8297 1.8784 0.9727 0.9668 2.0592 2.0792 1.9834 0.977 1.9319 0.9697 0.9822 1.9014 0.9778 0.9826 1.8303 0.9779 0.9715 0.9675 0.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 1 1 6 6 21 2 18 11 11 14 10 13 12 12 10 8 8 11 16 7 7 9 9 9 21 13 13 17 17 23 5 22 14 14 26 20 3 24 24 29 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 9 10 10 10 11 12 13 13 14 16 16 16 17 18 18 18 20 20 20 22 22 22 22 22 23 24 25 25 25 26 27 28 28 28 3 4 5 4 5 5 7 27 6 21 23 21 23 23 18 20 14 30 30 16 15 22 23 25 11 17 17 22 9 19 19 21 26 26 17 24 23 24 24 13 28 26 27 27 25 25 29 30 30 107.177 110.2685 111.356 108.9279 108.1732 110.816 122.8755 120.1922 110.9674 120.3428 112.3182 124.0354 91.5379 88.8187 161.5987 142.8772 103.1203 101.1523 102.2695 164.9057 104.3074 151.1105 123.7915 154.7968 107.3812 104.349 100.048 161.162 98.5258 103.1622 90.2055 103.2304 87.3303 97.6646 146.8134 113.6196 90.7851 99.1614 102.8617 93.4481 160.2961 92.7774 97.2033 102.5426 162.8286 160.6856 96.1486 100.3336 104.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 A53 A54 5 5 10 5 5 21 23 30 21 23 20 22 28 20 22 7 8 2 7 8 -1 -1 -1 -2 -2 175.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.2112 169.9852 167.5606 188.2582 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 23 23 1 1 6 6 21 21 1 6 21 2 2 20 20 18 18 14 30 11 30 11 11 14 14 10 10 15 15 12 12 12 10 10 8 11 16 16 16 9 21 13 17 23 22 22 14 27 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 17 20 20 22 22 22 24 24 25 25 25 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 7 27 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 18 18 18 18 20 20 11 11 14 14 28 28 28 28 16 16 13 13 22 22 23 25 25 17 17 22 22 22 26 26 24 24 24 28 28 26 26 27 7 7 7 27 27 27 6 21 23 6 21 23 6 21 23 18 25 9 26 9 26 9 26 17 24 17 24 17 24 13 13 13 9 19 7 19 21 26 16 16 25 25 24 29 24 29 8 17 22 23 17 24 5 26 27 22 22 13 23 24 25 25 28 28 28 29 30 20 20 3 68.2455 -173.3246 -49.8787 -55.1632 -174.4591 65.0119 -102.1524 54.6054 156.9895 140.3248 -62.9173 39.4668 20.981 177.7388 -79.8771 -23.789 -48.6358 -52.1573 34.8886 103.8045 -169.1495 -166.053 -79.007 -120.7027 -19.1062 127.4907 -130.9128 3.485 105.0816 92.9994 -20.4521 -144.4713 54.3123 -37.9103 -54.5166 48.8272 59.2692 -37.9807 -55.7114 49.8551 48.5121 -56.1984 -4.2992 -101.2501 100.6508 3.7 56.0738 -52.5405 -67.3866 -66.3317 -69.7892 100.6371 -1.4826 -44.1927 58.8267 -63.2966 47.7102 112.3628 44.4041 -58.758 46.5069 -56.4904 -103.0214 71.6877 -21.2391 38.2484 -67.6852 153.5925 55.5794 -88.8448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0339322656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5916,-1.766,-.368;-1.1218,-2.1446,-1.6185;-1.5096,-.8715,.2448;-.4414,-2.8974,.4314;.6759,-1.0596,-.5359;1.4247,-1.6672,-.5062;-1.5391,-.6959,-2.9466;1.5907,2.6341,-.5954;.1075,.9876,-2.8146;-.6883,3.2084,1.5451;.2082,3.2688,1.1618;2.7756,-2.4184,1.1995;2.6986,-1.5124,1.5308;-1.2279,2.8963,.8012;1.9305,-2.8178,1.4177;1.822,2.9176,.2959;2.019,2.0871,.7677;-1.6681,.1524,-3.3897;-2.1203,.6892,-2.7298;.6902,1.2392,-2.0814;.8097,.4018,-1.5937;1.87,.3849,1.5595;1.3804,-.0187,.8207;1.1665,.5434,2.2258;-1.7551,1.7977,-.732;-.8692,1.7759,-1.138;-1.8192,.9311,-.3092;-.4251,.8962,2.961;-.9718,.2951,2.4477;-.5684,1.7799,2.548; 0.000000 1.410012 0.000000 1.420709 2.289808 0.000000 1.393389 2.287271 2.297809 0.000000 1.460812 2.362496 2.328365 2.358290 0.000000 2.023510 2.819597 3.131654 2.423861 0.964731 0.000000 2.948144 2.009095 3.196339 4.178701 3.293935 3.960137 0.000000 4.916854 5.589336 4.754647 5.981728 3.805745 4.305391 5.139318 0.000000 3.749251 3.571068 3.928256 5.092201 3.115542 3.756488 2.358588 3.136199 0.000000 5.330518 6.233062 4.360118 6.211432 4.940375 5.695959 6.011859 3.178875 4.957050 0.000000 5.322536 6.229269 4.575284 6.243154 4.672857 5.350304 5.970789 2.324178 4.585385 0.976857 0.000000 3.771103 4.817319 4.654790 3.342013 3.044098 2.301924 6.226843 5.491185 5.901895 6.616532 6.239912 0.000000 3.807298 4.991358 4.446683 3.603713 2.927000 2.407545 6.218632 4.789737 5.643235 5.810074 5.403488 0.967710 0.000000 4.848634 5.592593 3.819035 5.858483 4.589266 5.437912 5.200657 3.156527 4.301267 0.970494 1.526771 6.665732 5.948588 0.000000 3.264338 4.357534 4.122800 2.570028 2.912286 2.298065 5.965444 5.821606 5.976288 6.571859 6.330728 0.959911 1.518856 6.557888 0.000000 5.310630 6.160923 5.045679 6.241430 4.221771 4.671337 5.904891 0.963454 4.042215 2.818939 1.864761 5.495324 4.681712 3.091491 5.845097 0.000000 4.790842 5.785029 4.634381 5.568850 3.661281 4.008839 5.848186 1.529955 4.206649 3.031666 2.197866 4.588917 3.741730 3.346352 4.948583 0.975292 0.000000 3.737626 2.951574 3.779348 5.040495 3.886925 4.603391 0.965750 4.958573 2.044847 5.886590 5.826583 6.886014 6.786142 5.028645 6.699480 5.780251 5.884127 0.000000 3.734063 3.203544 3.414291 5.067102 3.961149 4.802510 1.517729 4.702065 2.249287 5.164434 5.217299 7.004775 6.798652 4.258604 6.775657 5.446246 5.596466 0.963415 0.000000 3.689205 3.866263 3.834758 4.970508 2.770080 3.386390 3.076203 2.228190 0.969756 4.350801 3.856140 5.337714 4.965176 3.838578 5.499177 3.122406 3.256106 2.907725 2.936278 0.000000 2.857572 3.196216 3.221902 4.068308 1.809063 2.416942 2.924385 2.567043 1.525345 4.469134 4.021715 4.429510 4.122489 4.013737 4.548689 3.305231 3.143115 3.070449 3.155647 0.976374 0.000000 3.794885 5.044674 3.837696 4.169941 2.811158 2.945542 5.752736 3.127362 4.754143 3.810144 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3.131799 1.873906 4.094786 3.271962 4.226437 3.011818 3.740135 3.206187 3.098548 3.349706 5.770143 5.404790 2.315357 5.384188 4.098937 4.129451 3.120780 2.404388 3.105740 3.027726 4.237870 3.590028 3.962567 0.971471 1.520746 0.000000 4.001070 5.189202 2.944212 4.343549 4.127416 4.649438 6.017407 4.414606 5.728717 2.796930 3.086174 4.828439 4.114788 3.122574 4.528610 4.016001 3.515494 6.347607 5.795351 5.084700 4.688930 2.775185 2.956174 1.830278 4.016354 4.155376 3.460446 0.000000 3.191616 4.321370 2.044966 3.563657 3.574332 4.163281 5.252966 4.489111 5.280381 3.121485 3.442709 4.578653 4.015444 3.148959 4.134117 4.294543 3.811914 5.662020 5.135535 4.756314 4.285360 2.950952 2.817783 2.159905 3.552453 3.767666 2.828511 0.967450 0.000000 4.354597 5.409267 3.199307 4.953873 4.371599 5.014943 5.921417 3.928011 5.412815 1.829670 2.236124 5.477652 4.725399 2.247464 5.250909 3.497518 3.217771 6.103555 5.465870 4.763401 4.554871 3.065351 3.217143 2.227488 3.491814 3.655678 3.144819 0.983012 1.541576 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7008,-.378,-.4945;-2.097,-1.7386,-.5041;-.6086,-.2459,-1.4269;-2.7644,.4428,-.9174;-1.2259,.0272,.8222;-1.9016,.5367,1.2926;-.9814,-3.1645,.1897;2.23,.1138,1.9424;.5775,-2.3091,1.7801;3.3577,.5733,-1.0363;3.2794,.7391,-.0742;-2.5946,2.579,1.1481;-1.6617,2.8355,1.0478;3.0034,-.3276,-1.1347;-2.8378,2.22,.284;2.656,.9469,1.6855;1.9125,1.5616,1.5315;-.2021,-3.669,.4749;.4693,-3.4285,-.1821;.8723,-1.3848,1.8534;.0672,-.8729,1.6201;.3214,2.3532,.7738;-.1155,1.479,.7439;.6319,2.4743,-.1506;1.6769,-1.775,-.8531;1.577,-1.5636,.0964;.9156,-1.3217,-1.2514;1.148,2.0767,-1.861;.4997,1.3729,-2.0039;1.9905,1.6017,-1.6851; 0.4947407 0.4425146 0.3302833 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.66D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -3.93120137e-01 -3.04143105e-01 -5.19121325e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002958019 0.000979605 -0.000909571 -0.003768282 0.000487600 -0.008620357 -0.004141797 0.008010389 0.004297805 0.003622680 -0.006286867 0.005821692 0.004170646 0.004179937 0.000525314 0.000558880 -0.001943604 -0.000414419 0.000467556 -0.005735796 0.002643669 -0.000700235 -0.001797440 -0.004942402 -0.000786422 -0.000776260 -0.003085088 -0.000375040 0.001356968 0.003216882 0.002100775 0.001140582 -0.001334592 0.003156684 -0.001192935 -0.002834169 -0.000397360 0.004776785 0.001645288 -0.002384362 -0.000753139 -0.003266380 -0.004750701 -0.002503163 0.000691009 -0.000635390 0.003602689 0.002140306 0.001394247 -0.003343949 0.001310974 0.002679952 0.002395473 -0.003092164 -0.002730608 0.002614681 0.002738590 0.000263260 0.004926386 0.002171778 0.000518839 -0.004292111 0.001837666 0.003770459 0.000322087 0.000716765 -0.002734505 -0.002590901 -0.003056286 -0.000295865 0.000052845 0.001289238 -0.001743826 0.003307604 -0.000446147 0.002706435 0.000104620 -0.001423582 -0.000575314 -0.005281680 0.001821439 0.002158309 0.000199572 0.002604452 -0.003114912 -0.003171018 -0.001998601 -0.001392123 0.001211041 -0.000049108 0.008620357 0.002938689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49925518078 -1012.49925631054 -0.000001129762 -1012.49925629518 0.000000015358 -1012.49925633103 -0.000000035846 -1012.49925633121 -0.000000000178 -1012.49925633119 0.000000000014 -1012.49925633 6 1.009392286806e+03 -4.579772164231e+03 1.476221290714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18154.600S Tue Aug 1 18:30:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.098115 -0.406888 -0.498872 -0.451425 -1.051468 0.347743 0.312350 0.319823 0.363062 -0.744052 0.381831 -0.562335 0.338119 0.359619 0.264044 -0.682259 0.364462 -0.629719 0.295967 -0.763035 0.384061 -0.856715 0.426478 0.428701 -0.649774 0.325149 0.290184 -0.693334 0.273268 0.416901 -1.00000 -24.54358 -24.53482 -24.53398 -19.02426 -19.02380 -19.02152 -19.02055 -19.01765 -19.01191 -19.01071 -19.00868 -19.00438 -6.75151 -1.09148 -1.05032 -1.04634 -0.92635 -0.91787 -0.91086 -0.90769 -0.90667 -0.90078 -0.89755 -0.89454 -0.88377 -0.47420 -0.44434 -0.43497 -0.43034 -0.42797 -0.42194 -0.42013 -0.41538 -0.41383 -0.40951 -0.39316 -0.39001 -0.33952 -0.32257 -0.31648 -0.31323 -0.30390 -0.30240 -0.29926 -0.29419 -0.29004 -0.28873 -0.27924 -0.27425 -0.27241 -0.26197 -0.25208 -0.23090 -0.22491 -0.21973 -0.21356 -0.21175 -0.20975 -0.20584 -0.20549 -0.19616 0.09260 0.11717 0.12562 0.12901 0.16659 0.17244 0.17645 0.18458 0.19074 0.21720 0.22060 0.22252 0.22693 0.23005 0.23173 0.23560 0.24881 0.26025 0.26461 0.26809 0.27307 0.27981 0.28403 0.29104 0.29372 0.29388 0.30134 0.30751 0.30993 0.31120 0.31497 0.32102 0.32339 0.32674 0.33378 0.33964 0.34053 0.34372 0.35460 0.36118 0.36252 0.36832 0.37309 0.37582 0.38377 0.38794 0.39363 0.39839 0.41203 0.41726 0.42217 0.42635 0.43691 0.44113 0.45110 0.46933 0.47242 0.49028 0.49158 0.50361 0.51553 0.52150 0.52994 0.53852 0.55574 0.57263 0.57586 0.59402 0.59889 0.60500 0.60897 0.61717 0.62755 0.64121 0.64677 0.65063 0.65615 0.65887 0.67574 0.67737 0.68509 0.69825 0.71708 0.72010 0.72607 0.73744 0.75264 0.75774 0.76970 0.77285 0.78065 0.80944 0.82239 0.89005 1.04740 1.05237 1.06304 1.07305 1.07633 1.08650 1.09219 1.09994 1.10153 1.10419 1.11055 1.11842 1.12190 1.13544 1.14061 1.14759 1.14836 1.15444 1.16767 1.17659 1.19161 1.19822 1.20569 1.22109 1.23608 1.25847 1.26730 1.29530 1.30530 1.34487 1.34623 1.35957 1.37773 1.39756 1.39913 1.40777 1.42627 1.43203 1.44547 1.45894 1.46366 1.47176 1.47495 1.49078 1.49551 1.49717 1.50365 1.51199 1.52357 1.53005 1.53883 1.54404 1.54546 1.56694 1.56898 1.58521 1.60074 1.60636 1.61867 1.62275 1.63061 1.63994 1.65056 1.65605 1.66472 1.67984 1.71143 1.71746 1.73015 1.74643 1.76046 1.77604 1.81404 1.82190 1.82883 1.83703 1.85291 1.86129 1.87793 1.88371 1.90399 1.91745 1.94490 1.95284 2.12007 2.18016 2.18805 2.20109 2.20878 2.24751 2.25532 2.27282 2.29610 2.30659 2.32361 2.34375 2.35157 2.35919 2.38012 2.38684 2.40924 2.43965 2.46101 2.47872 2.51802 2.53218 2.59395 2.65907 2.67046 2.73015 2.73866 2.74047 2.75523 2.77630 2.80706 2.81876 2.82417 2.85108 2.86056 2.88257 2.88970 2.90632 2.94221 2.96530 3.14800 3.19453 3.20740 3.21123 3.21461 3.22763 3.23101 3.23630 3.24230 3.25356 3.26103 3.26557 3.27404 3.27689 3.28761 3.29862 3.30792 3.31582 3.34240 3.43263 3.43926 3.44864 3.45517 3.47021 3.47990 3.48260 3.48853 3.63965 3.75990 3.78976 3.81605 3.83095 3.83998 3.87151 3.89498 3.89725 3.91470 3.91740 3.92884 3.94362 3.95101 3.96466 3.98562 3.99462 4.00474 4.01387 4.02549 4.03140 4.03577 4.03733 4.05107 4.06927 4.09386 4.11726 4.20701 4.33085 4.34050 4.46512 4.75623 4.77295 5.11223 5.12134 5.13821 5.14501 5.16649 5.18979 5.23413 5.24340 5.27999 5.41337 5.46194 5.46907 5.47576 5.49714 5.52723 5.54747 5.56484 5.62138 5.67977 5.73023 5.74208 5.77091 5.77262 5.78375 5.79849 5.83471 5.86493 6.43868 6.44927 6.49691 6.51703 6.55823 6.57302 6.62944 6.75125 6.76529 14.65999 49.99064 50.00007 50.01896 50.03069 50.03558 50.04461 50.04643 50.05883 50.07586 66.94674 66.95698 66.97209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.118349 -0.399089 -0.503283 -0.456489 -1.104537 0.387198 0.313421 0.335300 0.359554 -0.726742 0.382467 -0.572286 0.341426 0.336550 0.271839 -0.686538 0.345845 -0.636604 0.304795 -0.774900 0.391601 -0.835121 0.421765 0.419117 -0.664104 0.332041 0.302042 -0.688658 0.285154 0.399886 -1.00000 -4.61260137e-01 -5.73281911e-01 3.28554455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1724 -1.4571 0.0835 1.8721 -122.7175 -117.3428 -100.2887 -2.7072 1.2713 -0.4246 -9.2678 -3.8931 13.1610 -2.7072 1.2713 -0.4246 -46.9905 21.8121 -12.9150 12.2235 -35.5151 1.9102 -20.0516 -23.2813 -16.8863 15.8763 -2318.5882 -2133.3291 -848.0867 -2.2034 55.0832 29.8482 30.2804 -0.3218 22.1286 -697.0380 -551.5968 -491.5351 -60.7312 65.5186 -8.3297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.4992563 9.281E-9 2.083E-5 5.5205312,-6.0260858,0.5055546,1.3825006,-5.6712993,-3.639464 C01 [X(B1F3H17O9)] -0.2564355 -0.4125092 -0.5536872 0.000018024 -0.000013121 0.000090507 -0.000024713 -0.000009299 -0.000039481 0.000016944 0.000002920 -0.000009538 -0.000001746 0.000014568 -0.000011332 0.000006730 -0.000019658 -0.000020541 0.000006713 0.000011268 -0.000018630 0.000024072 -0.000007221 -0.000008533 0.000004731 -0.000004876 -0.000007914 0.000001925 -0.000016849 0.000003963 -0.000039725 -0.000042281 -0.000021658 0.000053078 0.000029372 0.000035325 0.000029224 -0.000000973 -0.000004818 -0.000023393 0.000000604 -0.000007816 0.000008375 0.000005959 0.000001579 -0.000006428 -0.000000521 0.000000140 -0.000026054 -0.000000093 -0.000023192 -0.000023275 -0.000006926 0.000018881 -0.000024478 0.000005504 -0.000005029 -0.000003693 0.000005406 0.000004774 0.000011243 0.000042329 -0.000011299 -0.000005008 -0.000015241 0.000015698 -0.000003856 0.000000092 -0.000051708 0.000008219 0.000020060 0.000040016 -0.000006958 0.000008075 0.000039378 -0.000011452 -0.000000428 -0.000014496 0.000019368 -0.000020777 0.000015906 -0.000017985 0.000010779 0.000008385 0.000005495 -0.000011035 -0.000000936 -0.000000806 -0.000005765 -0.000012235 0.000005427 0.000018129 -0.000005395 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4735,-1.6487,-.2674;-1.2082,-1.9494,-1.4413;-1.2552,-.7063,.4946;-.2848,-2.8133,.5019;.8048,-1.026,-.5863;1.5294,-1.6637,-.5101;-1.5136,-.6552,-2.8522;1.5142,2.5371,-.6672;.1585,1.0458,-2.8039;-.7809,3.2114,1.4853;.1133,3.2549,1.0881;2.5997,-2.5065,1.168;2.5879,-1.6158,1.5586;-1.3365,2.9088,.746;1.7037,-2.8413,1.3093;1.7326,2.8664,.219;2.0044,2.0689,.7135;-1.6182,.1882,-3.3222;-2.0795,.7452,-2.6762;.7108,1.2846,-2.0394;.8646,.4223,-1.595;1.9403,.339,1.5711;1.4626,-.0377,.8056;1.2192,.5107,2.216;-1.8071,1.7345,-.7816;-.8963,1.7518,-1.137;-1.8259,.8968,-.29;-.4567,.8128,2.8869;-.9168,.2001,2.2962;-.6402,1.7016,2.5093; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF19 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4735,-1.6487,-.2674;-1.2082,-1.9494,-1.4413;-1.2552,-.7063,.4946;-.2848,-2.8133,.5019;.8048,-1.026,-.5863;1.5294,-1.6637,-.5101;-1.5136,-.6552,-2.8522;1.5142,2.5371,-.6672;.1585,1.0458,-2.8039;-.7809,3.2114,1.4853;.1133,3.2549,1.0881;2.5997,-2.5065,1.168;2.5879,-1.6158,1.5586;-1.3365,2.9088,.746;1.7037,-2.8413,1.3093;1.7326,2.8664,.219;2.0044,2.0689,.7135;-1.6182,.1883,-3.3222;-2.0795,.7452,-2.6762;.7108,1.2846,-2.0394;.8646,.4223,-1.595;1.9403,.339,1.5711;1.4626,-.0377,.8056;1.2192,.5107,2.216;-1.8071,1.7345,-.7816;-.8963,1.7518,-1.137;-1.8259,.8968,-.29;-.4567,.8128,2.8869;-.9168,.2001,2.2962;-.6402,1.7016,2.5093; Optimization acidity/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 5 7 8 9 9 10 10 10 11 12 12 13 13 14 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 27 6 21 23 18 16 18 20 11 14 30 16 13 15 22 23 25 17 22 19 21 26 23 24 28 26 27 29 30 1.4172 1.4421 1.4084 1.4572 1.9388 1.8739 0.9682 1.766 1.8294 0.9712 0.9703 2.0398 0.9729 0.9794 0.973 1.8297 1.8784 0.9727 0.9668 2.0592 2.0792 1.9834 0.977 1.9319 0.9697 0.9822 1.9014 0.9778 0.9826 1.8303 0.9779 0.9715 0.9675 0.983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 1 1 6 6 21 2 18 11 11 14 10 13 12 12 10 8 8 11 16 7 7 9 9 9 21 13 13 17 17 23 5 22 14 14 26 20 3 24 24 29 1 1 1 1 1 1 2 3 5 5 5 5 5 5 7 9 10 10 10 11 12 13 13 14 16 16 16 17 18 18 18 20 20 20 22 22 22 22 22 23 24 25 25 25 26 27 28 28 28 3 4 5 4 5 5 7 27 6 21 23 21 23 23 18 20 14 30 30 16 15 22 23 25 11 17 17 22 9 19 19 21 26 26 17 24 23 24 24 13 28 26 27 27 25 25 29 30 30 107.177 110.2685 111.356 108.9279 108.1732 110.816 122.8755 120.1922 110.9674 120.3428 112.3182 124.0354 91.5379 88.8187 161.5987 142.8772 103.1203 101.1523 102.2695 164.9057 104.3074 151.1105 123.7915 154.7968 107.3812 104.349 100.048 161.162 98.5258 103.1622 90.2055 103.2304 87.3303 97.6646 146.8134 113.6196 90.7851 99.1614 102.8617 93.4481 160.2961 92.7774 97.2033 102.5426 162.8286 160.6856 96.1486 100.3336 104.4363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 A52 A53 A54 A55 5 5 10 5 5 10 21 23 30 21 23 30 20 22 28 20 22 28 7 8 2 7 8 2 -1 -1 -1 -2 -2 -2 175.2225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.2112 169.9852 167.5606 188.2582 171.9279 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 23 23 1 1 6 6 21 21 1 6 21 2 2 20 20 18 18 14 30 11 30 11 11 14 14 10 10 15 15 12 12 12 10 10 8 11 16 16 16 9 21 13 17 23 22 22 14 27 14 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 17 20 20 22 22 22 24 24 25 25 25 25 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 7 27 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 18 18 18 18 20 20 11 11 14 14 28 28 28 28 16 16 13 13 22 22 23 25 25 17 17 22 22 22 26 26 24 24 24 28 28 26 26 27 27 7 7 7 27 27 27 6 21 23 6 21 23 6 21 23 18 25 9 26 9 26 9 26 17 24 17 24 17 24 13 13 13 9 19 7 19 21 26 16 16 25 25 24 29 24 29 8 17 22 23 17 24 5 26 27 22 22 13 23 24 25 25 28 28 28 29 30 20 20 3 3 68.2455 -173.3246 -49.8787 -55.1632 -174.4591 65.0119 -102.1524 54.6054 156.9895 140.3248 -62.9173 39.4668 20.981 177.7388 -79.8771 -23.789 -48.6358 -52.1573 34.8886 103.8045 -169.1495 -166.053 -79.007 -120.7027 -19.1062 127.4907 -130.9128 3.485 105.0816 92.9994 -20.4521 -144.4713 54.3123 -37.9103 -54.5166 48.8272 59.2692 -37.9807 -55.7114 49.8551 48.5121 -56.1984 -4.2992 -101.2501 100.6508 3.7 56.0738 -52.5405 -67.3866 -66.3317 -69.7892 100.6371 -1.4826 -44.1927 58.8267 -63.2966 47.7102 112.3628 44.4041 -58.758 46.5069 -56.4904 -103.0214 71.6877 -21.2391 38.2484 -67.6852 153.5925 55.5794 -88.8448 5.6376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00046 0.00049 0.00063 0.00065 0.00078 0.00113 0.00145 0.00155 0.00211 0.00276 0.00309 0.00348 0.00368 0.00399 0.00472 0.00512 0.00533 0.00671 0.00706 0.00745 0.00838 0.00857 0.00972 0.01033 0.01099 0.01152 0.01170 0.01298 0.01423 0.01439 0.01539 0.01593 0.01669 0.01749 0.01844 0.02021 0.02140 0.02345 0.02402 0.02457 0.02520 0.03094 0.03484 0.03613 0.03890 0.04570 0.04916 0.05158 0.05711 0.06078 0.06363 0.06819 0.07116 0.07781 0.09525 0.09595 0.10468 0.10824 0.11572 0.12909 0.16052 0.17262 0.20940 0.24226 0.26154 0.37068 0.41722 0.42529 0.43213 0.43542 0.44101 0.46443 0.46948 0.47811 0.48844 0.49524 0.49666 0.50097 0.50217 0.50263 0.50758 0.51524 0.51959 Angle between quadratic step and forces= 73.41 degrees. 1 2 3 0.00075169 0.00000311 0.00000000 0.00000841 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.67805 2.72521 2.66152 2.75378 3.66383 3.54117 1.82968 3.33729 3.45710 1.83529 1.83355 3.85461 1.83859 1.85089 1.83872 3.45758 3.54965 1.83817 1.82700 3.89139 3.92919 3.74810 1.84622 3.65072 1.83247 1.85608 3.59310 1.84777 1.85684 3.45872 1.84797 1.83581 1.82822 1.85762 1.87059 1.92455 1.94353 1.90115 1.88798 1.93410 2.14458 2.09775 1.93675 2.10038 1.96032 2.16483 1.59764 1.55018 2.82043 2.49368 1.79979 1.76544 1.78494 2.87815 1.82051 2.63738 2.16057 2.70171 1.87416 1.82123 1.74617 2.81281 1.71960 1.80052 1.57438 1.80171 1.52420 1.70457 2.56238 1.98304 1.58450 1.73069 1.79528 1.63098 2.79769 1.61927 1.69652 1.78971 2.84190 2.80449 1.67811 1.75115 1.82276 3.05821 3.28491 2.96680 2.92448 3.28573 3.00071 1.19111 -3.02509 -0.87055 -0.96278 -3.04489 1.13467 -1.78290 0.95304 2.73998 2.44913 -1.09811 0.68883 0.36619 3.10213 -1.39412 -0.41520 -0.84885 -0.91032 0.60892 1.81173 -2.95222 -2.89817 -1.37893 -2.10666 -0.33347 2.22513 -2.28486 0.06083 1.83402 1.62315 -0.35696 -2.52150 0.94793 -0.66166 -0.95149 0.85219 1.03444 -0.66289 -0.97235 0.87014 0.84670 -0.98085 -0.07504 -1.76715 1.75669 0.06458 0.97867 -0.91700 -1.17612 -1.15771 -1.21805 1.75645 -0.02588 -0.77131 1.02672 -1.10473 0.83270 1.96110 0.77500 -1.02552 0.81170 -0.98594 -1.79806 1.25119 -0.37069 0.66756 -1.18133 2.68069 0.97004 -1.55064 0.09839 0.00005 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00007 -0.00013 0.00004 0.00148 0.00162 -0.00004 -0.00089 0.00116 -0.00001 0.00001 0.00080 -0.00000 0.00005 -0.00002 -0.00071 -0.00035 -0.00000 0.00002 0.00039 -0.00034 -0.00011 0.00004 -0.00090 0.00004 0.00010 -0.00096 -0.00011 0.00007 -0.00030 0.00008 -0.00006 0.00003 0.00006 -0.00003 0.00004 -0.00013 0.00012 -0.00011 0.00011 -0.00007 0.00020 0.00037 0.00050 -0.00126 -0.00066 0.00079 -0.00020 -0.00057 -0.00012 0.00007 0.00034 0.00066 -0.00219 -0.00013 0.00113 0.00117 0.00083 0.00121 0.00002 -0.00078 0.00097 -0.00063 0.00006 -0.00048 -0.00004 0.00031 -0.00084 -0.00037 0.00014 -0.00002 0.00019 0.00014 -0.00074 -0.00106 -0.00049 -0.00038 0.00008 0.00104 -0.00252 -0.00037 -0.00009 -0.00005 -0.00006 -0.00040 0.00009 0.00023 0.00119 0.00019 0.00122 0.00137 0.00144 0.00105 0.00096 0.00082 -0.00002 0.00030 -0.00055 0.00016 0.00048 -0.00037 0.00001 0.00034 -0.00051 -0.00539 -0.00008 -0.00091 -0.00076 -0.00037 -0.00022 0.00052 0.00067 0.00018 0.00047 -0.00037 -0.00008 0.00028 0.00057 0.00057 0.00006 0.00073 0.00433 0.00497 -0.00094 -0.00098 0.00035 0.00115 0.00497 0.00579 0.00417 0.00360 -0.00131 -0.00093 -0.00102 -0.00065 -0.00544 -0.00551 -0.00053 0.00029 0.00183 0.00142 -0.00023 -0.00188 -0.00190 0.00143 0.00246 -0.00248 -0.00195 -0.00210 -0.00699 -0.00701 -0.00058 -0.00086 -0.00091 0.00054 0.00069 0.00707 0.00757 -0.00077 -0.00135 0.00020 -0.00007 -0.00013 0.00004 0.00148 0.00162 -0.00004 -0.00089 0.00116 -0.00001 0.00001 0.00080 -0.00000 0.00005 -0.00002 -0.00071 -0.00036 -0.00000 0.00002 0.00039 -0.00034 -0.00011 0.00004 -0.00090 0.00004 0.00010 -0.00096 -0.00011 0.00008 -0.00030 0.00008 -0.00005 0.00003 0.00006 -0.00003 0.00004 -0.00013 0.00012 -0.00011 0.00011 -0.00007 0.00020 0.00037 0.00050 -0.00126 -0.00066 0.00079 -0.00020 -0.00057 -0.00012 0.00007 0.00033 0.00066 -0.00219 -0.00013 0.00113 0.00117 0.00083 0.00121 0.00002 -0.00079 0.00097 -0.00063 0.00006 -0.00048 -0.00004 0.00030 -0.00084 -0.00037 0.00014 -0.00002 0.00019 0.00014 -0.00074 -0.00106 -0.00049 -0.00038 0.00009 0.00103 -0.00252 -0.00037 -0.00009 -0.00005 -0.00006 -0.00040 0.00009 0.00023 0.00119 0.00019 0.00122 0.00137 0.00144 0.00105 0.00096 0.00082 -0.00002 0.00030 -0.00055 0.00016 0.00048 -0.00037 0.00001 0.00034 -0.00051 -0.00539 -0.00008 -0.00091 -0.00077 -0.00037 -0.00022 0.00052 0.00067 0.00018 0.00047 -0.00037 -0.00008 0.00028 0.00057 0.00057 0.00006 0.00073 0.00433 0.00497 -0.00094 -0.00098 0.00035 0.00115 0.00497 0.00579 0.00417 0.00360 -0.00131 -0.00094 -0.00102 -0.00065 -0.00544 -0.00551 -0.00053 0.00029 0.00183 0.00142 -0.00023 -0.00189 -0.00190 0.00143 0.00246 -0.00248 -0.00195 -0.00210 -0.00699 -0.00701 -0.00058 -0.00086 -0.00091 0.00054 0.00069 0.00707 0.00757 -0.00077 -0.00135 2.67825 2.72514 2.66139 2.75382 3.66532 3.54278 1.82964 3.33640 3.45825 1.83528 1.83356 3.85540 1.83859 1.85094 1.83870 3.45687 3.54929 1.83817 1.82702 3.89178 3.92885 3.74799 1.84626 3.64982 1.83251 1.85618 3.59213 1.84766 1.85691 3.45842 1.84805 1.83576 1.82824 1.85768 1.87056 1.92459 1.94340 1.90127 1.88787 1.93421 2.14451 2.09795 1.93711 2.10088 1.95907 2.16417 1.59843 1.54997 2.81986 2.49356 1.79986 1.76577 1.78560 2.87596 1.82038 2.63851 2.16174 2.70254 1.87537 1.82125 1.74538 2.81378 1.71897 1.80058 1.57390 1.80167 1.52451 1.70373 2.56201 1.98317 1.58448 1.73089 1.79541 1.63023 2.79664 1.61879 1.69614 1.78979 2.84293 2.80197 1.67774 1.75106 1.82271 3.05815 3.28450 2.96689 2.92471 3.28692 3.00090 1.19233 -3.02372 -0.86911 -0.96173 -3.04393 1.13549 -1.78292 0.95335 2.73944 2.44929 -1.09763 0.68846 0.36620 3.10247 -1.39463 -0.42059 -0.84894 -0.91123 0.60816 1.81136 -2.95243 -2.89765 -1.37826 -2.10648 -0.33299 2.22476 -2.28494 0.06110 1.83459 1.62372 -0.35689 -2.52077 0.95225 -0.65669 -0.95243 0.85121 1.03479 -0.66174 -0.96738 0.87593 0.85087 -0.97725 -0.07635 -1.76808 1.75567 0.06393 0.97323 -0.92251 -1.17664 -1.15742 -1.21622 1.75787 -0.02611 -0.77319 1.02482 -1.10331 0.83516 1.95862 0.77304 -1.02762 0.80471 -0.99295 -1.79864 1.25032 -0.37160 0.66810 -1.18064 2.68777 0.97761 -1.55140 0.09705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002745 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.831784e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.6946472310 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0353168511 0.000000 1.417165 0.000000 1.442121 2.301128 0.000000 1.408415 2.318376 2.319706 0.000000 1.457236 2.374022 2.348219 2.359212 0.000000 2.017614 2.905724 3.111269 2.374290 0.968227 0.000000 2.958086 1.938817 3.357161 4.173399 3.262928 3.970134 0.000000 4.650944 5.304636 4.420254 5.764503 3.633889 4.203698 4.912417 0.000000 3.754174 3.563128 3.993581 5.100732 3.102891 3.805528 2.385639 2.937268 0.000000 5.175600 5.948241 4.068777 6.124555 4.976089 5.752003 5.856716 3.217950 4.895902 0.000000 5.121252 5.935456 4.232803 6.109465 4.648447 5.362109 5.784622 2.357686 4.475538 0.979449 0.000000 3.498644 4.649601 4.307457 2.976263 2.913944 2.161494 6.042210 5.475767 5.861280 6.650078 6.275545 0.000000 3.564692 4.849817 4.090003 3.286800 2.850885 2.324268 6.099127 4.832452 5.658364 5.886860 5.483419 0.972720 0.000000 4.747870 5.329439 3.624751 5.823040 4.673596 5.540606 5.067580 3.203314 4.278749 0.973007 1.529288 6.707953 6.044146 0.000000 2.940797 4.103709 3.738559 2.146394 2.774241 2.174255 5.696305 5.733114 5.866460 6.545138 6.304088 0.966807 1.531570 6.528612 0.000000 5.048739 5.881941 4.665561 6.034020 4.081693 4.592894 5.689575 0.970270 3.863998 2.835545 1.878394 5.524595 4.755617 3.114256 5.810959 0.000000 4.574155 5.577745 4.286617 5.396439 3.564692 3.956653 5.701854 1.538103 4.102025 3.107910 2.263454 4.636327 3.825079 3.444988 4.955311 0.976979 0.000000 3.743915 2.876737 3.937016 5.040931 3.851070 4.609224 0.971195 4.730539 2.039770 5.740437 5.643916 6.724178 6.690863 4.902152 6.454767 5.562420 5.739987 0.000000 3.756695 3.089562 3.583373 5.097489 3.977971 4.849627 1.520672 4.490123 2.261676 5.008628 5.027640 6.873617 6.729923 4.116381 6.562003 5.235785 5.469977 0.969703 0.000000 3.625915 3.807830 3.774965 4.923682 2.731201 3.420721 3.061261 2.024100 0.972940 4.284996 3.744388 5.313033 4.988095 3.819381 5.405799 2.940466 3.141181 2.876118 2.912431 0.000000 2.800441 3.153646 3.183409 4.023387 1.766015 2.443431 2.897792 2.398948 1.532559 4.469356 3.973332 4.384410 4.131418 4.062963 4.448615 3.165060 3.056098 3.033551 3.152936 0.982195 0.000000 3.627316 4.921852 3.530291 4.003943 2.794081 2.917362 5.699405 3.165888 4.776529 3.957672 3.474731 2.948592 2.059234 4.245212 3.199768 2.873892 1.931878 6.052300 5.862039 3.929578 3.344907 0.000000 2.737707 3.979506 2.816077 3.293877 1.829416 2.092678 4.755888 2.966698 3.987922 4.006524 3.569587 2.742106 2.079238 4.064517 2.858590 2.975094 2.177155 5.155729 5.028187 3.226144 2.516417 0.977797 0.000000 3.700735 5.031945 3.250697 4.031065 3.222751 3.500873 5.874865 3.536348 5.158601 3.439167 3.166322 3.479635 2.612916 3.800367 3.506093 3.130670 2.302632 6.231110 5.905087 4.354994 3.828527 0.982596 1.532748 0.000000 3.672805 3.790207 2.809137 4.964659 3.805398 4.770128 3.175609 3.418781 2.903085 2.893608 3.081480 6.419319 6.001403 1.983409 6.134814 3.848619 4.107932 2.980180 2.154644 2.850358 3.085757 4.639629 4.043700 4.431925 0.000000 3.535368 3.726830 2.972157 4.888822 3.303550 4.235882 3.019362 2.578288 2.095123 3.003384 2.868790 5.972326 5.544930 2.253481 5.817311 3.161018 3.455312 2.782255 2.186835 1.901384 2.253470 4.168508 3.541314 4.154340 0.977904 0.000000 2.882590 3.131799 1.873906 4.094786 3.271962 4.226437 3.011818 3.740135 3.206187 3.098548 3.349706 5.770143 5.404790 2.315357 5.384188 4.098937 4.129451 3.120780 2.404388 3.105740 3.027726 4.237870 3.590028 3.962567 0.971471 1.520746 0.000000 4.001070 5.189202 2.944212 4.343549 4.127416 4.649438 6.017407 4.414606 5.728717 2.796930 3.086174 4.828439 4.114788 3.122574 4.528610 4.016001 3.515494 6.347607 5.795351 5.084700 4.688930 2.775185 2.956174 1.830278 4.016354 4.155376 3.460446 0.000000 3.191616 4.321370 2.044966 3.563657 3.574332 4.163281 5.252966 4.489111 5.280381 3.121485 3.442709 4.578653 4.015444 3.148959 4.134117 4.294543 3.811914 5.662020 5.135535 4.756314 4.285360 2.950952 2.817783 2.159905 3.552453 3.767666 2.828511 0.967450 0.000000 4.354597 5.409267 3.199307 4.953873 4.371599 5.014943 5.921417 3.928011 5.412815 1.829670 2.236124 5.477652 4.725399 2.247464 5.250909 3.497518 3.217771 6.103555 5.465870 4.763401 4.554871 3.065351 3.217143 2.227488 3.491814 3.655678 3.144819 0.983012 1.541576 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7008,-.378,-.4945;-2.097,-1.7386,-.5041;-.6086,-.2459,-1.4269;-2.7644,.4428,-.9174;-1.2259,.0272,.8222;-1.9016,.5367,1.2926;-.9814,-3.1645,.1897;2.23,.1138,1.9424;.5775,-2.3091,1.7801;3.3577,.5733,-1.0363;3.2794,.7391,-.0742;-2.5946,2.579,1.1481;-1.6617,2.8355,1.0478;3.0034,-.3276,-1.1347;-2.8378,2.22,.284;2.656,.9469,1.6855;1.9125,1.5616,1.5315;-.2021,-3.669,.4749;.4693,-3.4285,-.1821;.8723,-1.3848,1.8534;.0672,-.8729,1.6201;.3214,2.3532,.7738;-.1155,1.479,.7439;.6319,2.4743,-.1506;1.6769,-1.775,-.8531;1.577,-1.5636,.0964;.9156,-1.3217,-1.2514;1.148,2.0767,-1.861;.4997,1.3729,-2.0039;1.9905,1.6017,-1.6851; 0.4947407 0.4425146 0.3302833 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.66D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49925633121 -1012.49925633 1 1.009392288169e+03 -4.579772169453e+03 1.476221294573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.79% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.77D+01 1.30D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.62D+00 2.59D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.36D-02 1.74D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.42D-04 1.28D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.06D-07 4.73D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.58D-10 1.46D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.98D-13 4.49D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.21D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.310 -1.270 98.852 -0.768 -0.158 89.459 116.199 -0.763 115.139 -0.497 -0.254 110.909 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9463.900S Tue Aug 1 18:50:02 2023 -24.54358 -24.53482 -24.53398 -19.02426 -19.02380 -19.02152 -19.02055 -19.01765 -19.01191 -19.01071 -19.00868 -19.00438 -6.75151 -1.09148 -1.05032 -1.04634 -0.92635 -0.91787 -0.91086 -0.90769 -0.90667 -0.90078 -0.89755 -0.89454 -0.88377 -0.47420 -0.44434 -0.43497 -0.43034 -0.42797 -0.42194 -0.42013 -0.41538 -0.41383 -0.40951 -0.39316 -0.39001 -0.33952 -0.32257 -0.31648 -0.31323 -0.30390 -0.30240 -0.29926 -0.29419 -0.29004 -0.28873 -0.27924 -0.27425 -0.27241 -0.26197 -0.25208 -0.23090 -0.22491 -0.21973 -0.21356 -0.21175 -0.20975 -0.20584 -0.20549 -0.19616 0.09260 0.11717 0.12562 0.12901 0.16659 0.17244 0.17645 0.18458 0.19074 0.21720 0.22060 0.22252 0.22693 0.23005 0.23173 0.23560 0.24881 0.26025 0.26461 0.26809 0.27307 0.27981 0.28403 0.29104 0.29372 0.29388 0.30134 0.30751 0.30993 0.31120 0.31497 0.32102 0.32339 0.32674 0.33378 0.33964 0.34053 0.34372 0.35460 0.36118 0.36252 0.36832 0.37309 0.37582 0.38377 0.38794 0.39363 0.39839 0.41203 0.41726 0.42217 0.42635 0.43691 0.44113 0.45110 0.46933 0.47242 0.49028 0.49158 0.50361 0.51553 0.52150 0.52994 0.53852 0.55574 0.57263 0.57586 0.59402 0.59889 0.60500 0.60897 0.61717 0.62755 0.64121 0.64677 0.65063 0.65615 0.65887 0.67574 0.67737 0.68509 0.69825 0.71708 0.72010 0.72607 0.73744 0.75264 0.75774 0.76970 0.77285 0.78065 0.80944 0.82239 0.89005 1.04740 1.05237 1.06304 1.07305 1.07633 1.08650 1.09219 1.09994 1.10153 1.10419 1.11055 1.11842 1.12190 1.13544 1.14061 1.14759 1.14836 1.15444 1.16767 1.17659 1.19161 1.19822 1.20569 1.22109 1.23608 1.25847 1.26730 1.29530 1.30530 1.34487 1.34623 1.35957 1.37773 1.39756 1.39913 1.40777 1.42627 1.43203 1.44547 1.45894 1.46366 1.47176 1.47495 1.49078 1.49551 1.49717 1.50365 1.51199 1.52357 1.53005 1.53883 1.54404 1.54546 1.56694 1.56898 1.58521 1.60074 1.60636 1.61867 1.62275 1.63061 1.63994 1.65056 1.65605 1.66472 1.67984 1.71143 1.71746 1.73015 1.74643 1.76046 1.77604 1.81404 1.82190 1.82883 1.83703 1.85291 1.86129 1.87793 1.88371 1.90399 1.91745 1.94490 1.95284 2.12007 2.18016 2.18805 2.20109 2.20878 2.24751 2.25532 2.27282 2.29610 2.30659 2.32361 2.34375 2.35157 2.35919 2.38012 2.38684 2.40924 2.43965 2.46101 2.47871 2.51802 2.53218 2.59395 2.65907 2.67046 2.73015 2.73866 2.74047 2.75523 2.77630 2.80706 2.81876 2.82417 2.85108 2.86056 2.88257 2.88970 2.90632 2.94221 2.96530 3.14800 3.19453 3.20740 3.21123 3.21461 3.22763 3.23101 3.23630 3.24230 3.25356 3.26103 3.26557 3.27404 3.27689 3.28761 3.29862 3.30792 3.31582 3.34240 3.43263 3.43926 3.44864 3.45517 3.47021 3.47990 3.48260 3.48853 3.63965 3.75990 3.78976 3.81605 3.83095 3.83998 3.87151 3.89498 3.89725 3.91470 3.91740 3.92884 3.94362 3.95101 3.96466 3.98562 3.99462 4.00474 4.01387 4.02549 4.03140 4.03577 4.03733 4.05107 4.06927 4.09386 4.11726 4.20701 4.33085 4.34050 4.46512 4.75623 4.77295 5.11223 5.12134 5.13821 5.14501 5.16649 5.18979 5.23413 5.24340 5.27999 5.41337 5.46194 5.46907 5.47576 5.49714 5.52723 5.54747 5.56484 5.62138 5.67977 5.73023 5.74208 5.77091 5.77262 5.78375 5.79849 5.83471 5.86493 6.43868 6.44927 6.49691 6.51703 6.55823 6.57302 6.62944 6.75125 6.76529 14.65999 49.99064 50.00007 50.01896 50.03069 50.03558 50.04461 50.04643 50.05883 50.07586 66.94674 66.95698 66.97209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.118349 -0.399089 -0.503283 -0.456489 -1.104537 0.387198 0.313421 0.335300 0.359554 -0.726742 0.382467 -0.572285 0.341425 0.336550 0.271839 -0.686538 0.345845 -0.636604 0.304795 -0.774900 0.391601 -0.835121 0.421765 0.419117 -0.664103 0.332041 0.302042 -0.688658 0.285154 0.399886 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.118349 -0.399089 -0.503283 -0.456489 -0.717338 -0.007725 0.040979 -0.005393 -0.018388 -0.023745 0.005760 -0.030020 -0.003618 -1.00000 -4.61260889e-01 -5.73282135e-01 3.28548540e-02 9.93100699e+01 -1.26992669e+00 9.88524902e+01 -7.67949007e-01 -1.58254896e-01 8.94586337e+01 -3.0336 0.0004 0.0008 0.0009 0.9963 5.7838 45.3394 54.5703 56.7641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3355 54.5667 56.7617 64.9817 67.7368 71.5525 86.9482 96.9981 106.9858 110.9502 121.2129 123.5269 139.1149 149.7955 168.9444 173.3532 181.7617 198.8621 205.2960 218.0111 221.9034 232.6106 242.5980 253.0865 335.3525 357.7424 403.7189 411.6283 442.8606 463.1906 476.9582 477.8294 486.9208 497.3436 510.4335 515.5018 525.7288 546.7094 565.9088 574.0692 591.6750 624.3195 635.4572 650.2051 667.0017 680.2965 724.3673 743.9813 772.0890 808.1967 833.8034 849.4786 932.6634 957.9829 968.7870 1033.3957 1050.4450 1052.5984 1245.4020 1667.6057 1683.2475 1690.4336 1709.3822 1719.5040 1725.1573 1731.4064 1737.1616 3428.1648 3464.2101 3500.0015 3537.3981 3551.6605 3568.2250 3596.4429 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6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF19 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7008,-.378,-.4945;-2.097,-1.7386,-.5041;-.6086,-.2459,-1.4269;-2.7644,.4428,-.9174;-1.2259,.0272,.8222;-1.9016,.5367,1.2926;-.9814,-3.1645,.1897;2.23,.1138,1.9424;.5775,-2.3091,1.7801;3.3577,.5733,-1.0363;3.2794,.7391,-.0742;-2.5946,2.579,1.1481;-1.6617,2.8355,1.0478;3.0034,-.3276,-1.1347;-2.8378,2.22,.284;2.656,.9469,1.6855;1.9125,1.5616,1.5315;-.2021,-3.669,.4749;.4693,-3.4285,-.1821;.8723,-1.3848,1.8534;.0672,-.8729,1.6201;.3214,2.3532,.7738;-.1155,1.479,.7439;.6319,2.4743,-.1506;1.6769,-1.775,-.8531;1.577,-1.5636,.0964;.9156,-1.3217,-1.2514;1.148,2.0767,-1.861;.4997,1.3729,-2.0039;1.9905,1.6017,-1.6851; 0.4947407 0.4425146 0.3302833 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.66D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49925633125 -1012.49925633 1 1.009392286074e+03 -4.579772168773e+03 1.476221295987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT90.100S Tue Aug 1 18:50:13 2023 -24.54358 -24.53482 -24.53398 -19.02426 -19.02380 -19.02152 -19.02055 -19.01765 -19.01191 -19.01071 -19.00868 -19.00438 -6.75151 -1.09148 -1.05032 -1.04634 -0.92635 -0.91787 -0.91086 -0.90769 -0.90667 -0.90078 -0.89755 -0.89454 -0.88377 -0.47420 -0.44434 -0.43497 -0.43034 -0.42797 -0.42194 -0.42013 -0.41538 -0.41383 -0.40951 -0.39316 -0.39001 -0.33952 -0.32257 -0.31648 -0.31323 -0.30390 -0.30240 -0.29926 -0.29419 -0.29004 -0.28873 -0.27924 -0.27425 -0.27241 -0.26197 -0.25208 -0.23090 -0.22491 -0.21973 -0.21356 -0.21175 -0.20975 -0.20584 -0.20549 -0.19616 0.09260 0.11717 0.12562 0.12901 0.16659 0.17244 0.17645 0.18458 0.19074 0.21720 0.22060 0.22252 0.22693 0.23005 0.23173 0.23560 0.24881 0.26025 0.26461 0.26809 0.27307 0.27981 0.28403 0.29104 0.29372 0.29388 0.30134 0.30751 0.30993 0.31120 0.31497 0.32102 0.32339 0.32674 0.33378 0.33964 0.34053 0.34372 0.35460 0.36118 0.36252 0.36832 0.37309 0.37582 0.38377 0.38794 0.39363 0.39839 0.41203 0.41726 0.42217 0.42635 0.43691 0.44113 0.45110 0.46933 0.47242 0.49028 0.49158 0.50361 0.51553 0.52150 0.52994 0.53852 0.55574 0.57263 0.57586 0.59402 0.59889 0.60500 0.60897 0.61717 0.62755 0.64121 0.64677 0.65063 0.65615 0.65887 0.67574 0.67737 0.68509 0.69825 0.71708 0.72010 0.72607 0.73744 0.75264 0.75774 0.76970 0.77285 0.78065 0.80944 0.82239 0.89005 1.04740 1.05237 1.06304 1.07305 1.07633 1.08650 1.09219 1.09994 1.10153 1.10419 1.11055 1.11842 1.12190 1.13544 1.14061 1.14759 1.14836 1.15444 1.16767 1.17659 1.19161 1.19822 1.20569 1.22109 1.23608 1.25847 1.26730 1.29530 1.30530 1.34487 1.34623 1.35957 1.37773 1.39756 1.39913 1.40777 1.42627 1.43203 1.44547 1.45894 1.46366 1.47176 1.47495 1.49078 1.49551 1.49717 1.50365 1.51199 1.52357 1.53005 1.53883 1.54404 1.54546 1.56694 1.56898 1.58521 1.60074 1.60636 1.61867 1.62275 1.63061 1.63994 1.65056 1.65605 1.66472 1.67984 1.71143 1.71746 1.73015 1.74643 1.76046 1.77604 1.81404 1.82190 1.82883 1.83703 1.85291 1.86129 1.87793 1.88371 1.90399 1.91745 1.94490 1.95284 2.12007 2.18016 2.18805 2.20109 2.20878 2.24751 2.25532 2.27282 2.29610 2.30659 2.32361 2.34375 2.35157 2.35919 2.38012 2.38684 2.40924 2.43965 2.46101 2.47872 2.51802 2.53218 2.59395 2.65907 2.67046 2.73015 2.73866 2.74047 2.75523 2.77630 2.80706 2.81876 2.82417 2.85108 2.86056 2.88257 2.88970 2.90632 2.94221 2.96530 3.14800 3.19453 3.20740 3.21123 3.21461 3.22763 3.23101 3.23630 3.24230 3.25356 3.26103 3.26557 3.27404 3.27689 3.28761 3.29862 3.30792 3.31582 3.34240 3.43263 3.43926 3.44864 3.45517 3.47021 3.47990 3.48260 3.48853 3.63965 3.75990 3.78976 3.81605 3.83095 3.83998 3.87151 3.89498 3.89725 3.91470 3.91740 3.92884 3.94362 3.95101 3.96466 3.98562 3.99462 4.00474 4.01387 4.02549 4.03140 4.03577 4.03733 4.05107 4.06927 4.09386 4.11726 4.20701 4.33085 4.34050 4.46512 4.75623 4.77295 5.11223 5.12134 5.13821 5.14501 5.16649 5.18979 5.23413 5.24340 5.27999 5.41337 5.46194 5.46907 5.47576 5.49714 5.52723 5.54747 5.56484 5.62138 5.67977 5.73023 5.74208 5.77091 5.77262 5.78375 5.79849 5.83471 5.86493 6.43868 6.44927 6.49691 6.51703 6.55823 6.57302 6.62944 6.75125 6.76529 14.65999 49.99064 50.00007 50.01896 50.03069 50.03558 50.04461 50.04643 50.05883 50.07586 66.94674 66.95698 66.97209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.118349 -0.399089 -0.503283 -0.456489 -1.104537 0.387198 0.313421 0.335300 0.359554 -0.726741 0.382467 -0.572286 0.341426 0.336550 0.271839 -0.686538 0.345845 -0.636604 0.304795 -0.774899 0.391601 -0.835121 0.421765 0.419117 -0.664104 0.332041 0.302042 -0.688658 0.285154 0.399886 -1.00000 -1.1724 -1.4571 0.0835 1.8721 -122.7175 -117.3428 -100.2887 -2.7072 1.2713 -0.4246 -9.2678 -3.8931 13.1610 -2.7072 1.2713 -0.4246 -46.9905 21.8121 -12.9150 12.2235 -35.5151 1.9102 -20.0516 -23.2813 -16.8863 15.8763 -2318.5882 -2133.3292 -848.0867 -2.2034 55.0832 29.8482 30.2804 -0.3218 22.1286 -697.0380 -551.5968 -491.5351 -60.7312 65.5186 -8.3297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4992563 RMSD=2.101e-09 Dipole=-0.2564354,-0.4125092,-0.5536869 Quadrupole=5.5205309,-6.0260862,0.5055552,1.3825017,-5.6713005,-3.6394629 PG=C01 [X(B1F3H17O9)] 0 -0.4734928941 -1.6487158587 -0.2673631513 0 -1.2082076544 -1.9494347508 -1.4412961085 0 -1.2551932853 -0.7063457784 0.49460486 0 -0.28481442 -2.8133217176 0.5018748896 0 0.804808712 -1.0260075629 -0.5862932183 0 1.5294057229 -1.663678313 -0.5101415422 0 -1.5135552731 -0.6551785571 -2.8522086646 0 1.5141532121 2.5370585412 -0.6671586148 0 0.1584750188 1.0457786195 -2.8039236836 0 -0.7809141579 3.2113689066 1.4853217241 0 0.1133306621 3.2549016029 1.0881423906 0 2.5996782863 -2.5065362952 1.1680014288 0 2.5878609461 -1.6157529253 1.5585773256 0 -1.3364520684 2.9087616708 0.7460318174 0 1.7037347919 -2.8412640662 1.3092775239 0 1.7325878564 2.8664191761 0.2189747467 0 2.004433878 2.0689021255 0.7134992796 0 -1.6182346612 0.1882495331 -3.3221995646 0 -2.0795012625 0.7452388622 -2.6761960483 0 0.7108023766 1.2846402975 -2.0394031735 0 0.8646165593 0.4223256548 -1.5950368469 0 1.9403422264 0.3389867098 1.5710756944 0 1.4626267984 -0.0377455686 0.8056035427 0 1.2191883364 0.5107108526 2.2160114639 0 -1.8071339651 1.7345486345 -0.781579205 0 -0.8962838877 1.7518342284 -1.1370370011 0 -1.8259093118 0.8968250353 -0.2900285415 0 -0.4566954361 0.8127691384 2.8868995779 0 -0.9167620816 0.2001051492 2.2961868174 0 -0.6402207397 1.7016229939 2.5093162197 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4735,-1.6487,-.2674;-1.2082,-1.9494,-1.4413;-1.2552,-.7063,.4946;-.2848,-2.8133,.5019;.8048,-1.026,-.5863;1.5294,-1.6637,-.5101;-1.5136,-.6552,-2.8522;1.5142,2.5371,-.6672;.1585,1.0458,-2.8039;-.7809,3.2114,1.4853;.1133,3.2549,1.0881;2.5997,-2.5065,1.168;2.5879,-1.6158,1.5586;-1.3365,2.9088,.746;1.7037,-2.8413,1.3093;1.7326,2.8664,.219;2.0044,2.0689,.7135;-1.6182,.1883,-3.3222;-2.0795,.7452,-2.6762;.7108,1.2846,-2.0394;.8646,.4223,-1.595;1.9403,.339,1.5711;1.4626,-.0377,.8056;1.2192,.5107,2.216;-1.8071,1.7345,-.7816;-.8963,1.7518,-1.137;-1.8259,.8968,-.29;-.4567,.8128,2.8869;-.9168,.2001,2.2962;-.6402,1.7016,2.5093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.6946472310 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0353168511 0.000000 1.417165 0.000000 1.442121 2.301128 0.000000 1.408415 2.318376 2.319706 0.000000 1.457236 2.374022 2.348219 2.359212 0.000000 2.017614 2.905724 3.111269 2.374290 0.968227 0.000000 2.958086 1.938817 3.357161 4.173399 3.262928 3.970134 0.000000 4.650944 5.304636 4.420254 5.764503 3.633889 4.203698 4.912417 0.000000 3.754174 3.563128 3.993581 5.100732 3.102891 3.805528 2.385639 2.937268 0.000000 5.175600 5.948241 4.068777 6.124555 4.976089 5.752003 5.856716 3.217950 4.895902 0.000000 5.121252 5.935456 4.232803 6.109465 4.648447 5.362109 5.784622 2.357686 4.475538 0.979449 0.000000 3.498644 4.649601 4.307457 2.976263 2.913944 2.161494 6.042210 5.475767 5.861280 6.650078 6.275545 0.000000 3.564692 4.849817 4.090003 3.286800 2.850885 2.324268 6.099127 4.832452 5.658364 5.886860 5.483419 0.972720 0.000000 4.747870 5.329439 3.624751 5.823040 4.673596 5.540606 5.067580 3.203314 4.278749 0.973007 1.529288 6.707953 6.044146 0.000000 2.940797 4.103709 3.738559 2.146394 2.774241 2.174255 5.696305 5.733114 5.866460 6.545138 6.304088 0.966807 1.531570 6.528612 0.000000 5.048739 5.881941 4.665561 6.034020 4.081693 4.592894 5.689575 0.970270 3.863998 2.835545 1.878394 5.524595 4.755617 3.114256 5.810959 0.000000 4.574155 5.577745 4.286617 5.396439 3.564692 3.956653 5.701854 1.538103 4.102025 3.107910 2.263454 4.636327 3.825079 3.444988 4.955311 0.976979 0.000000 3.743915 2.876737 3.937016 5.040931 3.851070 4.609224 0.971195 4.730539 2.039770 5.740437 5.643916 6.724178 6.690863 4.902152 6.454767 5.562420 5.739987 0.000000 3.756695 3.089562 3.583373 5.097489 3.977971 4.849627 1.520672 4.490123 2.261676 5.008628 5.027640 6.873617 6.729923 4.116381 6.562003 5.235785 5.469977 0.969703 0.000000 3.625915 3.807830 3.774965 4.923682 2.731201 3.420721 3.061261 2.024100 0.972940 4.284996 3.744388 5.313033 4.988095 3.819381 5.405799 2.940466 3.141181 2.876118 2.912431 0.000000 2.800441 3.153646 3.183409 4.023387 1.766015 2.443431 2.897792 2.398948 1.532559 4.469356 3.973332 4.384410 4.131418 4.062963 4.448615 3.165060 3.056098 3.033551 3.152936 0.982195 0.000000 3.627316 4.921852 3.530291 4.003943 2.794081 2.917362 5.699405 3.165888 4.776529 3.957672 3.474731 2.948592 2.059234 4.245212 3.199768 2.873892 1.931878 6.052300 5.862039 3.929578 3.344907 0.000000 2.737707 3.979506 2.816077 3.293877 1.829416 2.092678 4.755888 2.966698 3.987922 4.006524 3.569587 2.742106 2.079238 4.064517 2.858590 2.975094 2.177155 5.155729 5.028187 3.226144 2.516417 0.977797 0.000000 3.700735 5.031945 3.250697 4.031065 3.222751 3.500873 5.874865 3.536348 5.158601 3.439167 3.166322 3.479635 2.612916 3.800367 3.506093 3.130670 2.302632 6.231110 5.905087 4.354994 3.828527 0.982596 1.532748 0.000000 3.672805 3.790207 2.809137 4.964659 3.805398 4.770128 3.175609 3.418781 2.903085 2.893608 3.081480 6.419319 6.001403 1.983409 6.134814 3.848619 4.107932 2.980180 2.154644 2.850358 3.085757 4.639629 4.043700 4.431925 0.000000 3.535368 3.726830 2.972157 4.888822 3.303550 4.235882 3.019362 2.578288 2.095123 3.003384 2.868790 5.972326 5.544930 2.253481 5.817311 3.161018 3.455312 2.782255 2.186835 1.901384 2.253470 4.168508 3.541314 4.154340 0.977904 0.000000 2.882590 3.131799 1.873906 4.094786 3.271962 4.226437 3.011818 3.740135 3.206187 3.098548 3.349706 5.770143 5.404790 2.315357 5.384188 4.098937 4.129451 3.120780 2.404388 3.105740 3.027726 4.237870 3.590028 3.962567 0.971471 1.520746 0.000000 4.001070 5.189202 2.944212 4.343549 4.127416 4.649438 6.017407 4.414606 5.728717 2.796930 3.086174 4.828439 4.114788 3.122574 4.528610 4.016001 3.515494 6.347607 5.795351 5.084700 4.688930 2.775185 2.956174 1.830278 4.016354 4.155376 3.460446 0.000000 3.191616 4.321370 2.044966 3.563657 3.574332 4.163281 5.252966 4.489111 5.280381 3.121485 3.442709 4.578653 4.015444 3.148959 4.134117 4.294543 3.811914 5.662020 5.135535 4.756314 4.285360 2.950952 2.817783 2.159905 3.552453 3.767666 2.828511 0.967450 0.000000 4.354597 5.409267 3.199307 4.953873 4.371599 5.014943 5.921417 3.928011 5.412815 1.829670 2.236124 5.477652 4.725399 2.247464 5.250909 3.497518 3.217771 6.103555 5.465870 4.763401 4.554871 3.065351 3.217143 2.227488 3.491814 3.655678 3.144819 0.983012 1.541576 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7008,-.378,-.4945;-2.097,-1.7386,-.5041;-.6086,-.2459,-1.4269;-2.7644,.4428,-.9174;-1.2259,.0272,.8222;-1.9016,.5367,1.2926;-.9814,-3.1645,.1897;2.23,.1138,1.9424;.5775,-2.3091,1.7801;3.3577,.5733,-1.0363;3.2794,.7391,-.0742;-2.5946,2.579,1.1481;-1.6617,2.8355,1.0478;3.0034,-.3276,-1.1347;-2.8378,2.22,.284;2.656,.9469,1.6855;1.9125,1.5616,1.5315;-.2021,-3.669,.4749;.4693,-3.4285,-.1821;.8723,-1.3848,1.8534;.0672,-.8729,1.6201;.3214,2.3532,.7738;-.1155,1.479,.7439;.6319,2.4743,-.1506;1.6769,-1.775,-.8531;1.577,-1.5636,.0964;.9156,-1.3217,-1.2514;1.148,2.0767,-1.861;.4997,1.3729,-2.0039;1.9905,1.6017,-1.6851; 0.4947407 0.4425146 0.3302833 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.66D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49925633126 -1012.49925633 1 1.009392286074e+03 -4.579772168773e+03 1.476221295987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4434.900S Tue Aug 1 19:00:46 2023 -24.54358 -24.53482 -24.53398 -19.02426 -19.02380 -19.02152 -19.02055 -19.01765 -19.01191 -19.01071 -19.00868 -19.00438 -6.75151 -1.09148 -1.05032 -1.04634 -0.92635 -0.91787 -0.91086 -0.90769 -0.90667 -0.90078 -0.89755 -0.89454 -0.88377 -0.47420 -0.44434 -0.43497 -0.43034 -0.42797 -0.42194 -0.42013 -0.41538 -0.41383 -0.40951 -0.39316 -0.39001 -0.33952 -0.32257 -0.31648 -0.31323 -0.30390 -0.30240 -0.29926 -0.29419 -0.29004 -0.28873 -0.27924 -0.27425 -0.27241 -0.26197 -0.25208 -0.23090 -0.22491 -0.21973 -0.21356 -0.21175 -0.20975 -0.20584 -0.20549 -0.19616 0.09260 0.11717 0.12562 0.12901 0.16659 0.17244 0.17645 0.18458 0.19074 0.21720 0.22060 0.22252 0.22693 0.23005 0.23173 0.23560 0.24881 0.26025 0.26461 0.26809 0.27307 0.27981 0.28403 0.29104 0.29372 0.29388 0.30134 0.30751 0.30993 0.31120 0.31497 0.32102 0.32339 0.32674 0.33378 0.33964 0.34053 0.34372 0.35460 0.36118 0.36252 0.36832 0.37309 0.37582 0.38377 0.38794 0.39363 0.39839 0.41203 0.41726 0.42217 0.42635 0.43691 0.44113 0.45110 0.46933 0.47242 0.49028 0.49158 0.50361 0.51553 0.52150 0.52994 0.53852 0.55574 0.57263 0.57586 0.59402 0.59889 0.60500 0.60897 0.61717 0.62755 0.64121 0.64677 0.65063 0.65615 0.65887 0.67574 0.67737 0.68509 0.69825 0.71708 0.72010 0.72607 0.73744 0.75264 0.75774 0.76970 0.77285 0.78065 0.80944 0.82239 0.89005 1.04740 1.05237 1.06304 1.07305 1.07633 1.08650 1.09219 1.09994 1.10153 1.10419 1.11055 1.11842 1.12190 1.13544 1.14061 1.14759 1.14836 1.15444 1.16767 1.17659 1.19161 1.19822 1.20569 1.22109 1.23608 1.25847 1.26730 1.29530 1.30530 1.34487 1.34623 1.35957 1.37773 1.39756 1.39913 1.40777 1.42627 1.43203 1.44547 1.45894 1.46366 1.47176 1.47495 1.49078 1.49551 1.49717 1.50365 1.51199 1.52357 1.53005 1.53883 1.54404 1.54546 1.56694 1.56898 1.58521 1.60074 1.60636 1.61867 1.62275 1.63061 1.63994 1.65056 1.65605 1.66472 1.67984 1.71143 1.71746 1.73015 1.74643 1.76046 1.77604 1.81404 1.82190 1.82883 1.83703 1.85291 1.86129 1.87793 1.88371 1.90399 1.91745 1.94490 1.95284 2.12007 2.18016 2.18805 2.20109 2.20878 2.24751 2.25532 2.27282 2.29610 2.30659 2.32361 2.34375 2.35157 2.35919 2.38012 2.38684 2.40924 2.43965 2.46101 2.47872 2.51802 2.53218 2.59395 2.65907 2.67046 2.73015 2.73866 2.74047 2.75523 2.77630 2.80706 2.81876 2.82417 2.85108 2.86056 2.88257 2.88970 2.90632 2.94221 2.96530 3.14800 3.19453 3.20740 3.21123 3.21461 3.22763 3.23101 3.23630 3.24230 3.25356 3.26103 3.26557 3.27404 3.27689 3.28761 3.29862 3.30792 3.31582 3.34240 3.43263 3.43926 3.44864 3.45517 3.47021 3.47990 3.48260 3.48853 3.63965 3.75990 3.78976 3.81605 3.83095 3.83998 3.87151 3.89498 3.89725 3.91470 3.91740 3.92884 3.94362 3.95101 3.96466 3.98562 3.99462 4.00474 4.01387 4.02549 4.03140 4.03577 4.03733 4.05107 4.06927 4.09386 4.11726 4.20701 4.33085 4.34050 4.46512 4.75623 4.77295 5.11223 5.12134 5.13821 5.14501 5.16649 5.18979 5.23413 5.24340 5.27999 5.41337 5.46194 5.46907 5.47576 5.49714 5.52723 5.54747 5.56484 5.62138 5.67977 5.73023 5.74208 5.77091 5.77262 5.78375 5.79849 5.83471 5.86493 6.43868 6.44927 6.49691 6.51703 6.55823 6.57302 6.62944 6.75125 6.76529 14.65999 49.99064 50.00007 50.01896 50.03069 50.03558 50.04461 50.04643 50.05883 50.07586 66.94674 66.95698 66.97209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.118349 -0.399089 -0.503283 -0.456489 -1.104537 0.387198 0.313421 0.335300 0.359554 -0.726741 0.382467 -0.572286 0.341426 0.336550 0.271839 -0.686538 0.345845 -0.636604 0.304795 -0.774899 0.391601 -0.835121 0.421765 0.419117 -0.664104 0.332041 0.302042 -0.688658 0.285154 0.399886 -1.00000 -1.1724 -1.4571 0.0835 1.8721 -122.7175 -117.3428 -100.2887 -2.7072 1.2713 -0.4246 -9.2678 -3.8931 13.1610 -2.7072 1.2713 -0.4246 -46.9905 21.8121 -12.9150 12.2235 -35.5151 1.9102 -20.0516 -23.2813 -16.8863 15.8763 -2318.5882 -2133.3292 -848.0867 -2.2034 55.0832 29.8482 30.2804 -0.3218 22.1286 -697.0380 -551.5968 -491.5351 -60.7312 65.5186 -8.3297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4992563 RMSD=2.101e-09 Dipole=-0.2564354,-0.4125092,-0.5536869 Quadrupole=5.5205309,-6.0260862,0.5055552,1.3825017,-5.6713005,-3.6394629 PG=C01 [X(B1F3H17O9)] 0 -0.4734928941 -1.6487158587 -0.2673631513 0 -1.2082076544 -1.9494347508 -1.4412961085 0 -1.2551932853 -0.7063457784 0.49460486 0 -0.28481442 -2.8133217176 0.5018748896 0 0.804808712 -1.0260075629 -0.5862932183 0 1.5294057229 -1.663678313 -0.5101415422 0 -1.5135552731 -0.6551785571 -2.8522086646 0 1.5141532121 2.5370585412 -0.6671586148 0 0.1584750188 1.0457786195 -2.8039236836 0 -0.7809141579 3.2113689066 1.4853217241 0 0.1133306621 3.2549016029 1.0881423906 0 2.5996782863 -2.5065362952 1.1680014288 0 2.5878609461 -1.6157529253 1.5585773256 0 -1.3364520684 2.9087616708 0.7460318174 0 1.7037347919 -2.8412640662 1.3092775239 0 1.7325878564 2.8664191761 0.2189747467 0 2.004433878 2.0689021255 0.7134992796 0 -1.6182346612 0.1882495331 -3.3221995646 0 -2.0795012625 0.7452388622 -2.6761960483 0 0.7108023766 1.2846402975 -2.0394031735 0 0.8646165593 0.4223256548 -1.5950368469 0 1.9403422264 0.3389867098 1.5710756944 0 1.4626267984 -0.0377455686 0.8056035427 0 1.2191883364 0.5107108526 2.2160114639 0 -1.8071339651 1.7345486345 -0.781579205 0 -0.8962838877 1.7518342284 -1.1370370011 0 -1.8259093118 0.8968250353 -0.2900285415 0 -0.4566954361 0.8127691384 2.8868995779 0 -0.9167620816 0.2001051492 2.2961868174 0 -0.6402207397 1.7016229939 2.5093162197 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4735,-1.6487,-.2674;-1.2082,-1.9494,-1.4413;-1.2552,-.7063,.4946;-.2848,-2.8133,.5019;.8048,-1.026,-.5863;1.5294,-1.6637,-.5101;-1.5136,-.6552,-2.8522;1.5142,2.5371,-.6672;.1585,1.0458,-2.8039;-.7809,3.2114,1.4853;.1133,3.2549,1.0881;2.5997,-2.5065,1.168;2.5879,-1.6158,1.5586;-1.3365,2.9088,.746;1.7037,-2.8413,1.3093;1.7326,2.8664,.219;2.0044,2.0689,.7135;-1.6182,.1883,-3.3222;-2.0795,.7452,-2.6762;.7108,1.2846,-2.0394;.8646,.4223,-1.595;1.9403,.339,1.5711;1.4626,-.0377,.8056;1.2192,.5107,2.216;-1.8071,1.7345,-.7816;-.8963,1.7518,-1.137;-1.8259,.8968,-.29;-.4567,.8128,2.8869;-.9168,.2001,2.2962;-.6402,1.7016,2.5093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1081.6946472310 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0353168511 0.000000 1.417165 0.000000 1.442121 2.301128 0.000000 1.408415 2.318376 2.319706 0.000000 1.457236 2.374022 2.348219 2.359212 0.000000 2.017614 2.905724 3.111269 2.374290 0.968227 0.000000 2.958086 1.938817 3.357161 4.173399 3.262928 3.970134 0.000000 4.650944 5.304636 4.420254 5.764503 3.633889 4.203698 4.912417 0.000000 3.754174 3.563128 3.993581 5.100732 3.102891 3.805528 2.385639 2.937268 0.000000 5.175600 5.948241 4.068777 6.124555 4.976089 5.752003 5.856716 3.217950 4.895902 0.000000 5.121252 5.935456 4.232803 6.109465 4.648447 5.362109 5.784622 2.357686 4.475538 0.979449 0.000000 3.498644 4.649601 4.307457 2.976263 2.913944 2.161494 6.042210 5.475767 5.861280 6.650078 6.275545 0.000000 3.564692 4.849817 4.090003 3.286800 2.850885 2.324268 6.099127 4.832452 5.658364 5.886860 5.483419 0.972720 0.000000 4.747870 5.329439 3.624751 5.823040 4.673596 5.540606 5.067580 3.203314 4.278749 0.973007 1.529288 6.707953 6.044146 0.000000 2.940797 4.103709 3.738559 2.146394 2.774241 2.174255 5.696305 5.733114 5.866460 6.545138 6.304088 0.966807 1.531570 6.528612 0.000000 5.048739 5.881941 4.665561 6.034020 4.081693 4.592894 5.689575 0.970270 3.863998 2.835545 1.878394 5.524595 4.755617 3.114256 5.810959 0.000000 4.574155 5.577745 4.286617 5.396439 3.564692 3.956653 5.701854 1.538103 4.102025 3.107910 2.263454 4.636327 3.825079 3.444988 4.955311 0.976979 0.000000 3.743915 2.876737 3.937016 5.040931 3.851070 4.609224 0.971195 4.730539 2.039770 5.740437 5.643916 6.724178 6.690863 4.902152 6.454767 5.562420 5.739987 0.000000 3.756695 3.089562 3.583373 5.097489 3.977971 4.849627 1.520672 4.490123 2.261676 5.008628 5.027640 6.873617 6.729923 4.116381 6.562003 5.235785 5.469977 0.969703 0.000000 3.625915 3.807830 3.774965 4.923682 2.731201 3.420721 3.061261 2.024100 0.972940 4.284996 3.744388 5.313033 4.988095 3.819381 5.405799 2.940466 3.141181 2.876118 2.912431 0.000000 2.800441 3.153646 3.183409 4.023387 1.766015 2.443431 2.897792 2.398948 1.532559 4.469356 3.973332 4.384410 4.131418 4.062963 4.448615 3.165060 3.056098 3.033551 3.152936 0.982195 0.000000 3.627316 4.921852 3.530291 4.003943 2.794081 2.917362 5.699405 3.165888 4.776529 3.957672 3.474731 2.948592 2.059234 4.245212 3.199768 2.873892 1.931878 6.052300 5.862039 3.929578 3.344907 0.000000 2.737707 3.979506 2.816077 3.293877 1.829416 2.092678 4.755888 2.966698 3.987922 4.006524 3.569587 2.742106 2.079238 4.064517 2.858590 2.975094 2.177155 5.155729 5.028187 3.226144 2.516417 0.977797 0.000000 3.700735 5.031945 3.250697 4.031065 3.222751 3.500873 5.874865 3.536348 5.158601 3.439167 3.166322 3.479635 2.612916 3.800367 3.506093 3.130670 2.302632 6.231110 5.905087 4.354994 3.828527 0.982596 1.532748 0.000000 3.672805 3.790207 2.809137 4.964659 3.805398 4.770128 3.175609 3.418781 2.903085 2.893608 3.081480 6.419319 6.001403 1.983409 6.134814 3.848619 4.107932 2.980180 2.154644 2.850358 3.085757 4.639629 4.043700 4.431925 0.000000 3.535368 3.726830 2.972157 4.888822 3.303550 4.235882 3.019362 2.578288 2.095123 3.003384 2.868790 5.972326 5.544930 2.253481 5.817311 3.161018 3.455312 2.782255 2.186835 1.901384 2.253470 4.168508 3.541314 4.154340 0.977904 0.000000 2.882590 3.131799 1.873906 4.094786 3.271962 4.226437 3.011818 3.740135 3.206187 3.098548 3.349706 5.770143 5.404790 2.315357 5.384188 4.098937 4.129451 3.120780 2.404388 3.105740 3.027726 4.237870 3.590028 3.962567 0.971471 1.520746 0.000000 4.001070 5.189202 2.944212 4.343549 4.127416 4.649438 6.017407 4.414606 5.728717 2.796930 3.086174 4.828439 4.114788 3.122574 4.528610 4.016001 3.515494 6.347607 5.795351 5.084700 4.688930 2.775185 2.956174 1.830278 4.016354 4.155376 3.460446 0.000000 3.191616 4.321370 2.044966 3.563657 3.574332 4.163281 5.252966 4.489111 5.280381 3.121485 3.442709 4.578653 4.015444 3.148959 4.134117 4.294543 3.811914 5.662020 5.135535 4.756314 4.285360 2.950952 2.817783 2.159905 3.552453 3.767666 2.828511 0.967450 0.000000 4.354597 5.409267 3.199307 4.953873 4.371599 5.014943 5.921417 3.928011 5.412815 1.829670 2.236124 5.477652 4.725399 2.247464 5.250909 3.497518 3.217771 6.103555 5.465870 4.763401 4.554871 3.065351 3.217143 2.227488 3.491814 3.655678 3.144819 0.983012 1.541576 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7008,-.378,-.4945;-2.097,-1.7386,-.5041;-.6086,-.2459,-1.4269;-2.7644,.4428,-.9174;-1.2259,.0272,.8222;-1.9016,.5367,1.2926;-.9814,-3.1645,.1897;2.23,.1138,1.9424;.5775,-2.3091,1.7801;3.3577,.5733,-1.0363;3.2794,.7391,-.0742;-2.5946,2.579,1.1481;-1.6617,2.8355,1.0478;3.0034,-.3276,-1.1347;-2.8378,2.22,.284;2.656,.9469,1.6855;1.9125,1.5616,1.5315;-.2021,-3.669,.4749;.4693,-3.4285,-.1821;.8723,-1.3848,1.8534;.0672,-.8729,1.6201;.3214,2.3532,.7738;-.1155,1.479,.7439;.6319,2.4743,-.1506;1.6769,-1.775,-.8531;1.577,-1.5636,.0964;.9156,-1.3217,-1.2514;1.148,2.0767,-1.861;.4997,1.3729,-2.0039;1.9905,1.6017,-1.6851; 0.4947407 0.4425146 0.3302833 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.02D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50580253053 -1012.55022340171 -0.044420871180 -1012.55050055945 -0.000277157735 -1012.55096749038 -0.000466930934 -1012.55100235238 -0.000034861999 -1012.55100363646 -0.000001284078 -1012.55100377895 -0.000000142497 -1012.55100379822 -0.000000019269 -1012.55100379831 -0.000000000090 -1012.55100379850 -0.000000000186 -1012.55100380 10 1.009229900991e+03 -4.580215941841e+03 1.476775706672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3103.300S Tue Aug 1 19:07:14 2023 -24.53799 -24.53026 -24.52922 -19.02006 -19.01993 -19.01864 -19.01536 -19.01407 -19.00887 -19.00837 -19.00626 -19.00233 -6.73802 -1.08460 -1.04410 -1.04040 -0.92083 -0.91226 -0.90585 -0.90296 -0.90201 -0.89584 -0.89309 -0.88968 -0.87965 -0.46711 -0.43880 -0.42996 -0.42516 -0.42330 -0.41792 -0.41546 -0.41091 -0.40891 -0.40566 -0.38728 -0.38393 -0.33491 -0.31863 -0.31305 -0.31031 -0.30096 -0.29936 -0.29658 -0.29181 -0.28819 -0.28673 -0.27694 -0.27120 -0.27005 -0.25836 -0.24746 -0.22782 -0.22144 -0.21661 -0.21063 -0.20914 -0.20679 -0.20374 -0.20358 -0.19462 0.09420 0.11779 0.12626 0.12898 0.16633 0.17252 0.17642 0.18387 0.19019 0.21596 0.21981 0.22178 0.22626 0.22840 0.23088 0.23412 0.24623 0.25762 0.26426 0.26758 0.27188 0.27766 0.28149 0.28771 0.29138 0.29352 0.29864 0.30434 0.30533 0.30898 0.31351 0.31690 0.32057 0.32190 0.33207 0.33474 0.33827 0.34155 0.35282 0.35789 0.36013 0.36384 0.36639 0.37396 0.37441 0.38102 0.38464 0.39416 0.39955 0.40868 0.41030 0.41313 0.42378 0.43024 0.43880 0.45473 0.46798 0.47301 0.47981 0.49002 0.49788 0.50705 0.51630 0.51965 0.52624 0.53019 0.54072 0.55473 0.55910 0.56583 0.57751 0.58724 0.59530 0.59900 0.60830 0.61620 0.62455 0.62841 0.63175 0.64120 0.64860 0.65695 0.66283 0.67025 0.67189 0.68477 0.68946 0.70721 0.71122 0.71592 0.71879 0.72796 0.73659 0.74416 0.75198 0.76240 0.77332 0.78292 0.79225 0.79607 0.80504 0.80863 0.82037 0.83012 0.83509 0.83670 0.84699 0.85599 0.87610 0.88390 0.90379 0.91091 0.92566 0.92880 0.93621 0.95029 0.95959 0.96856 0.97821 0.98809 0.99725 0.99990 1.01551 1.02167 1.02550 1.03217 1.03643 1.03749 1.04715 1.05463 1.05994 1.06539 1.07145 1.08317 1.08635 1.09305 1.09532 1.10601 1.10663 1.11406 1.11598 1.12114 1.12669 1.13112 1.14192 1.14376 1.15826 1.16151 1.16409 1.16837 1.17494 1.18500 1.18614 1.19409 1.20211 1.20808 1.21396 1.21611 1.22735 1.23110 1.23725 1.24746 1.25934 1.26876 1.27709 1.29177 1.29642 1.30352 1.30960 1.31251 1.31967 1.33531 1.34147 1.34435 1.36750 1.37654 1.37852 1.38658 1.40014 1.41141 1.41831 1.42367 1.43054 1.44539 1.44704 1.45877 1.46401 1.47392 1.48186 1.49190 1.50317 1.50941 1.51835 1.52801 1.53016 1.53845 1.54244 1.55225 1.55712 1.56714 1.57244 1.58750 1.58945 1.59743 1.60303 1.60965 1.62283 1.62657 1.65086 1.65719 1.66797 1.67856 1.69556 1.71472 1.72819 1.73401 1.73957 1.75244 1.75687 1.76753 1.79299 1.79926 1.82072 1.83522 1.85168 1.85657 1.86740 1.87897 1.89972 1.93783 1.95311 1.96673 1.98861 2.01169 2.01498 2.02497 2.03496 2.05356 2.06556 2.08034 2.09222 2.09772 2.11313 2.13385 2.16718 2.17283 2.18909 2.20115 2.20770 2.23449 2.25668 2.27629 2.29186 2.31058 2.31175 2.33644 2.35404 2.36229 2.38746 2.40624 2.44102 2.46768 2.49947 2.63790 2.65356 2.69117 2.77973 2.80031 2.80951 2.81320 2.83339 2.83525 2.84700 2.86363 2.87155 2.88856 2.89573 2.93556 2.94686 2.97833 2.98611 3.01153 3.02991 3.04800 3.07675 3.09364 3.18061 3.19552 3.23703 3.24834 3.26871 3.27535 3.29540 3.30564 3.31098 3.33121 3.34544 3.36677 3.39078 3.40065 3.41733 3.42208 3.43529 3.46123 3.46913 3.47918 3.50152 3.50682 3.51913 3.52125 3.53354 3.54264 3.54616 3.55900 3.56308 3.56848 3.57425 3.58741 3.59089 3.59419 3.61480 3.63373 3.65048 3.66921 3.67249 3.69164 3.69817 3.71331 3.72739 3.75265 3.79339 3.81395 3.82897 3.92454 3.94846 3.95443 3.99957 4.01278 4.03153 4.03295 4.06882 4.10204 4.11786 4.17648 4.18763 4.21036 4.22262 4.24046 4.25067 4.26373 4.27937 4.30200 4.31383 4.31919 4.33189 4.35230 4.36779 4.37125 4.39008 4.40584 4.41249 4.43572 4.44876 4.45935 4.47063 4.47646 4.49991 4.51968 4.55157 4.74717 4.77192 4.78780 4.78921 4.81682 4.82050 4.82511 4.83625 4.84389 4.85798 4.86622 4.87323 4.88534 4.89115 4.90205 4.91679 4.93895 4.96015 4.96267 4.97086 4.99590 5.01144 5.01935 5.02852 5.04188 5.04394 5.06093 5.06610 5.10534 5.11117 5.11361 5.11829 5.12083 5.13236 5.13691 5.13997 5.14473 5.15241 5.15919 5.17837 5.24459 5.26937 5.27925 5.28093 5.29405 5.29809 5.30980 5.31898 5.32746 5.33764 5.34793 5.36219 5.37551 5.38827 5.39557 5.40271 5.40727 5.41515 5.41838 5.42232 5.43040 5.43978 5.44491 5.44733 5.45901 5.47100 5.48329 5.49343 5.50533 5.52197 5.53425 5.54190 5.55724 5.56087 5.56838 5.57792 5.58497 5.60166 5.61036 5.65620 5.66532 5.68313 5.69942 5.70542 5.71283 5.71847 5.72093 5.72872 5.73973 5.74314 5.74808 5.77852 5.79116 5.79553 5.80709 5.82765 5.84140 5.84444 5.85514 5.86483 5.89401 5.91117 5.92687 5.93492 5.95634 5.97713 6.00883 6.02027 6.08262 6.22660 6.57791 6.58638 6.63026 6.66448 6.68850 6.72271 6.76355 6.76848 6.77400 6.77492 6.79124 6.83649 6.85235 6.87439 6.90350 6.97296 6.98463 7.02326 7.05099 7.08545 7.10800 7.10982 7.11608 7.12381 7.12944 7.13823 7.14125 7.15208 7.16990 7.17761 7.18834 7.18935 7.19678 7.21166 7.22579 7.23201 7.23760 7.26685 7.35053 7.45411 7.48300 7.50587 7.55509 7.56115 7.79511 8.15173 8.18257 14.45304 14.46348 14.46862 14.47567 14.48201 14.48515 14.49285 14.49599 14.49881 14.50112 14.50607 14.51200 14.51302 14.51547 14.52365 14.53121 14.54475 14.54724 14.55922 14.57017 14.57589 14.58297 14.58423 14.60218 14.62357 14.65871 14.74609 14.78099 14.78622 14.79561 14.79928 14.81285 14.81483 14.82122 14.86243 14.87002 15.09916 15.19639 15.19836 15.20004 15.20113 15.20763 15.21307 15.21437 15.24057 16.12491 19.46234 19.47850 19.49034 19.49087 19.51496 19.51823 19.52507 19.53174 19.57529 19.59947 19.63459 19.68893 19.71307 19.75975 19.76109 50.11785 50.12090 50.13526 50.14885 50.15515 50.17146 50.18157 50.18493 50.30205 67.10868 67.18006 67.19677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.244752 -0.519768 -0.490010 -0.540194 -0.874929 0.275139 0.322274 0.292142 0.271993 -0.680937 0.359596 -0.648155 0.347880 0.298251 0.291409 -0.630999 0.322791 -0.596955 0.264642 -0.683314 0.399717 -0.856920 0.480517 0.374130 -0.636777 0.341974 0.276075 -0.691051 0.293999 0.392731 -1.00000 -0.9635 -1.3342 0.1426 1.6519 -120.8454 -115.5259 -99.1719 -2.4723 1.0660 -0.4906 -8.9976 -3.6782 12.6758 -2.4723 1.0660 -0.4906 -43.8310 20.7530 -12.7044 13.3565 -33.5256 2.2681 -19.2372 -21.9837 -15.3402 14.9411 -2287.7512 -2102.0039 -844.4095 0.7917 50.9202 30.6968 24.5080 -0.3494 21.3762 -688.9434 -541.7529 -483.1656 -56.6538 60.6656 -8.8923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5510038 RMSD=4.030e-09 Dipole=-0.2165876,-0.3313669,-0.5154305 Quadrupole=5.2836701,-5.8998708,0.6162007,1.2930032,-5.4772159,-3.3817879 PG=C01 [X(B1F3H17O9)] 0 -0.4734928941 -1.6487158587 -0.2673631513 0 -1.2082076544 -1.9494347508 -1.4412961085 0 -1.2551932853 -0.7063457784 0.49460486 0 -0.28481442 -2.8133217176 0.5018748896 0 0.804808712 -1.0260075629 -0.5862932183 0 1.5294057229 -1.663678313 -0.5101415422 0 -1.5135552731 -0.6551785571 -2.8522086646 0 1.5141532121 2.5370585412 -0.6671586148 0 0.1584750188 1.0457786195 -2.8039236836 0 -0.7809141579 3.2113689066 1.4853217241 0 0.1133306621 3.2549016029 1.0881423906 0 2.5996782863 -2.5065362952 1.1680014288 0 2.5878609461 -1.6157529253 1.5585773256 0 -1.3364520684 2.9087616708 0.7460318174 0 1.7037347919 -2.8412640662 1.3092775239 0 1.7325878564 2.8664191761 0.2189747467 0 2.004433878 2.0689021255 0.7134992796 0 -1.6182346612 0.1882495331 -3.3221995646 0 -2.0795012625 0.7452388622 -2.6761960483 0 0.7108023766 1.2846402975 -2.0394031735 0 0.8646165593 0.4223256548 -1.5950368469 0 1.9403422264 0.3389867098 1.5710756944 0 1.4626267984 -0.0377455686 0.8056035427 0 1.2191883364 0.5107108526 2.2160114639 0 -1.8071339651 1.7345486345 -0.781579205 0 -0.8962838877 1.7518342284 -1.1370370011 0 -1.8259093118 0.8968250353 -0.2900285415 0 -0.4566954361 0.8127691384 2.8868995779 0 -0.9167620816 0.2001051492 2.2961868174 0 -0.6402207397 1.7016229939 2.5093162197