Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 9Agua-BF3 CONF240 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0254,-1.9896,-.0294;.7445,-3.1423,-.0279;-1.3798,-2.2916,.0194;.3097,-1.2033,1.0992;.2438,-1.2406,-1.2827;-.2768,-.3189,-1.4347;1.2285,-1.1789,-1.6002;-1.2497,-.1014,1.911;4.6873,.5122,-.6039;-.5327,2.9381,.6067;2.6123,-1.1658,-2.0966;3.1102,-.3984,-1.7026;-.9915,.8491,-1.6549;-1.8792,.7073,-1.242;2.5848,-.9959,-3.0446;-.5712,1.5661,-1.1234;3.881,.8684,-.99;3.2934,1.0584,-.2187;-2.0673,.3799,2.0911;-2.4735,-.0722,2.8381;.1499,2.7306,-.0809;.3599,3.5665,-.5104;-1.7311,3.1045,1.7808;-1.8689,2.1651,2.0116;-2.5137,3.3386,1.2708;-3.3416,.3995,-.3849;-2.9783,.362,.5213;-3.5402,-.5179,-.5989;2.1973,1.3176,1.0555;1.4968,1.8801,.6629;1.773,.4595,1.1622; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212145/Gau-15844.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212145/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF240 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 18 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 23 12 15 17 14 16 26 21 18 29 20 24 27 22 30 24 25 27 28 30 31 1.3862 1.3885 1.4158 1.4847 1.0694 1.0364 1.387 1.4702 0.9656 0.9623 0.9909 1.6859 0.996 0.9635 1.6452 0.9893 0.9865 1.7228 1.7213 0.9881 1.7007 0.9631 1.7979 1.8151 0.963 1.7581 0.9772 0.9629 0.977 0.9627 0.9804 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 27 28 28 30 31 31 111.151 109.2391 108.6467 108.8856 108.4403 110.4761 117.8085 117.4456 111.5723 110.1101 107.8754 105.5216 105.9828 107.8783 105.1683 106.3403 104.85 101.9825 105.5292 113.1606 104.9972 123.1571 117.0311 91.5459 105.8593 106.1476 109.6016 114.1107 104.47 116.2022 99.7832 103.4683 104.1323 98.7834 103.5797 104.2598 104.3557 103.3645 103.9363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 21 11 13 13 17 19 19 21 5 5 21 11 13 13 17 19 19 21 6 7 10 12 14 16 18 24 27 30 6 7 10 12 14 16 18 24 27 30 13 11 23 17 26 21 29 23 26 29 13 11 23 17 26 21 29 23 26 29 8 21 1 4 1 4 2 9 1 1 8 21 1 4 1 4 2 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.5269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.2926 173.5707 177.1977 175.2893 175.5784 176.5619 174.0084 175.2996 173.914 182.1362 181.0831 180.6923 180.1568 176.6714 181.8972 182.2433 170.3841 187.5457 180.109 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 8 8 20 20 27 27 8 8 20 20 24 24 16 16 22 22 30 30 10 10 16 16 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 10 25 10 25 10 25 14 28 14 28 14 28 24 25 24 25 24 25 18 31 18 31 18 31 -179.8978 -41.9678 59.1752 -162.8948 -60.0811 77.8489 -88.3565 156.5233 53.7446 -61.3755 -33.4766 78.9051 -174.7615 -62.3797 127.9767 18.7133 -115.9295 134.8071 -112.1288 131.1458 2.7837 -0.7637 -117.4892 114.1488 65.6103 -40.8718 -46.9435 -153.4256 166.0789 -86.0462 -83.6592 24.2157 29.7437 134.3435 160.8864 -94.5138 -75.7984 28.8014 -40.9492 64.2279 -157.7358 -52.5588 72.9203 178.0974 52.015 -54.5625 173.9446 67.3671 -58.1311 -164.7086 -179.0545 74.156 68.8734 -37.916 -57.419 -164.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1070.7642383472 31 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= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 42 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00136 0.00235 0.00279 0.00376 0.00416 0.00459 0.00555 0.00601 0.00746 0.00774 0.01010 0.01199 0.01271 0.01504 0.01732 0.01867 0.01967 0.02364 0.02532 0.02663 0.02943 0.03394 0.03622 0.03722 0.04127 0.04253 0.04502 0.04612 0.04975 0.05123 0.05315 0.05554 0.05898 0.06047 0.06337 0.06479 0.06562 0.06833 0.07114 0.07247 0.07516 0.07804 0.07837 0.08137 0.08460 0.08601 0.09000 0.09306 0.09474 0.10061 0.10752 0.10837 0.11754 0.11928 0.12174 0.12918 0.13491 0.14186 0.14737 0.19449 0.23894 0.25282 0.30321 0.34453 0.36681 0.39316 0.40213 0.43879 0.46205 0.46788 0.47794 0.48120 0.48992 0.49461 0.50316 0.51252 0.51747 0.54167 0.54655 0.54825 0.54877 0.54905 0.54990 0.55172 0.55720 1.76799 -5.21234307e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.63269 2.63772 2.71559 2.80362 1.97634 1.93958 2.76527 2.87653 1.83737 1.82388 1.86704 3.29429 1.87427 1.82524 3.22468 1.86534 1.85962 3.33751 3.34329 1.86795 3.28079 1.82451 3.40273 3.43176 1.82362 3.36937 1.85256 1.82469 1.85243 1.82468 1.85463 1.83260 1.95417 1.90358 1.89899 1.89139 1.89848 1.91715 2.02698 2.04221 1.94417 1.91301 1.92175 1.85015 1.85308 1.92932 1.83273 1.93719 1.84207 1.75990 1.85102 2.08767 1.81670 2.11141 2.09288 1.47068 1.82534 1.86337 1.85685 2.11376 1.64206 2.12899 1.75631 1.88752 1.83073 1.72617 1.86463 1.82972 1.84172 1.86603 1.82318 3.15542 3.18824 2.95572 3.04650 3.07294 3.06630 3.08286 3.08465 3.06275 3.05802 3.20070 3.17001 3.11479 3.15764 3.08428 3.23346 3.22634 3.05750 3.31968 3.15904 -3.05404 -0.69913 1.09609 -2.83219 -0.97142 1.38349 -1.47246 2.77624 0.94513 -1.08936 -0.55622 1.42663 -2.98130 -0.99845 2.19244 0.26031 -2.02549 2.32557 -1.94798 2.24275 -0.06898 0.00671 -2.08575 1.88571 1.05903 -0.82507 -0.96009 -2.84419 2.70976 -1.65608 -1.56065 0.35669 0.39739 2.33347 2.78090 -1.56620 -1.38661 0.54947 -0.72514 1.17155 -2.80134 -0.90465 1.34744 -3.03905 0.86065 -1.03229 -3.14018 1.25007 -0.82169 -2.71463 -3.06612 1.26850 1.36757 -0.58099 -0.91208 -2.86064 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00010 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00020 0.00001 -0.00011 -0.00000 -0.00023 0.00001 0.00000 -0.00019 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00005 -0.00005 -0.00006 0.00008 -0.00014 -0.00001 -0.00008 0.00005 0.00001 0.00012 0.00001 0.00009 0.00001 0.00017 0.00006 0.00005 -0.00020 -0.00015 0.00005 0.00002 -0.00009 0.00050 0.00015 -0.00060 0.00004 -0.00010 -0.00002 -0.00001 0.00003 -0.00000 -0.00002 0.00005 -0.00001 0.00003 0.00005 -0.00015 -0.00001 0.00012 -0.00020 -0.00008 -0.00003 -0.00003 0.00003 -0.00003 0.00008 0.00007 0.00001 0.00003 0.00009 0.00002 -0.00007 0.00000 -0.00009 -0.00012 -0.00035 -0.00010 -0.00032 -0.00011 -0.00033 0.00021 0.00026 0.00004 0.00010 0.00016 0.00016 0.00038 0.00037 -0.00003 -0.00012 -0.00017 -0.00026 -0.00011 -0.00051 -0.00018 -0.00024 -0.00065 -0.00031 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00003 0.00015 0.00013 -0.00026 -0.00037 0.00009 -0.00002 -0.00025 -0.00036 0.00001 0.00003 0.00007 0.00009 0.00016 0.00018 0.00032 0.00038 0.00099 0.00105 0.00020 0.00026 0.00013 0.00010 0.00004 0.00001 -0.00039 -0.00042 0.00005 0.00002 -0.00003 -0.00008 0.00003 0.00003 -0.00009 -0.00011 -0.00000 -0.00000 -0.00002 0.00008 -0.00001 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00008 -0.00009 -0.00001 0.00006 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00006 -0.00003 0.00000 0.00005 -0.00005 0.00001 -0.00004 -0.00004 -0.00001 0.00011 0.00002 0.00008 -0.00001 -0.00009 0.00013 0.00006 -0.00013 0.00005 -0.00005 0.00004 -0.00001 0.00003 0.00025 -0.00023 0.00015 0.00021 0.00001 -0.00003 0.00002 0.00001 0.00011 0.00008 0.00001 -0.00001 0.00008 -0.00002 -0.00009 -0.00002 -0.00013 -0.00006 -0.00008 0.00016 -0.00009 -0.00007 0.00008 -0.00003 -0.00003 0.00004 -0.00003 0.00020 -0.00005 -0.00005 -0.00016 -0.00009 -0.00005 -0.00005 -0.00001 -0.00009 -0.00005 -0.00005 -0.00006 0.00007 0.00006 0.00002 -0.00003 0.00002 -0.00003 0.00024 0.00016 0.00021 0.00013 0.00005 -0.00000 0.00008 -0.00005 -0.00010 -0.00001 -0.00016 -0.00017 -0.00010 -0.00011 -0.00014 -0.00009 0.00002 0.00008 0.00028 0.00054 0.00023 0.00049 0.00012 0.00038 0.00004 0.00010 -0.00000 0.00005 -0.00006 -0.00000 0.00006 -0.00007 0.00010 -0.00003 -0.00018 -0.00031 -0.00005 -0.00014 -0.00006 -0.00015 -0.00014 -0.00023 0.00006 0.00004 -0.00005 -0.00007 0.00004 0.00007 -0.00007 -0.00021 -0.00000 -0.00000 -0.00002 0.00011 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00024 -0.00000 -0.00014 0.00000 -0.00031 -0.00009 -0.00001 -0.00013 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00005 -0.00002 -0.00000 0.00001 -0.00000 0.00006 0.00001 -0.00008 -0.00006 0.00013 -0.00020 0.00000 -0.00012 0.00001 -0.00000 0.00023 0.00003 0.00017 0.00000 0.00008 0.00019 0.00011 -0.00034 -0.00009 -0.00001 0.00005 -0.00010 0.00053 0.00040 -0.00084 0.00019 0.00012 -0.00001 -0.00004 0.00005 0.00001 0.00008 0.00013 -0.00000 0.00003 0.00013 -0.00017 -0.00010 0.00010 -0.00032 -0.00014 -0.00011 0.00014 -0.00006 -0.00010 0.00016 0.00004 -0.00002 0.00007 0.00006 0.00022 -0.00012 -0.00004 -0.00025 -0.00021 -0.00039 -0.00015 -0.00033 -0.00020 -0.00038 0.00017 0.00020 0.00012 0.00015 0.00018 0.00012 0.00040 0.00034 0.00021 0.00004 0.00005 -0.00013 -0.00006 -0.00052 -0.00010 -0.00029 -0.00074 -0.00032 -0.00018 -0.00020 -0.00017 -0.00020 -0.00015 -0.00011 0.00017 0.00021 0.00002 0.00017 0.00032 0.00048 -0.00013 0.00002 0.00005 0.00013 0.00006 0.00014 0.00010 0.00018 0.00038 0.00031 0.00109 0.00102 0.00001 -0.00005 0.00008 -0.00004 -0.00002 -0.00014 -0.00053 -0.00065 2.63274 2.63776 2.71554 2.80355 1.97638 1.93965 2.76520 2.87632 1.83737 1.82388 1.86701 3.29440 1.87426 1.82525 3.22471 1.86535 1.85959 3.33750 3.34354 1.86794 3.28065 1.82451 3.40243 3.43167 1.82361 3.36924 1.85257 1.82469 1.85244 1.82468 1.85464 1.83259 1.95412 1.90356 1.89899 1.89140 1.89848 1.91721 2.02699 2.04213 1.94412 1.91314 1.92155 1.85015 1.85296 1.92933 1.83273 1.93742 1.84210 1.76007 1.85102 2.08774 1.81690 2.11152 2.09254 1.47059 1.82534 1.86342 1.85675 2.11429 1.64246 2.12815 1.75650 1.88763 1.83072 1.72612 1.86468 1.82973 1.84180 1.86616 1.82318 3.15544 3.18837 2.95555 3.04641 3.07303 3.06597 3.08272 3.08454 3.06288 3.05796 3.20060 3.17016 3.11483 3.15763 3.08435 3.23352 3.22656 3.05738 3.31964 3.15879 -3.05425 -0.69952 1.09594 -2.83252 -0.97161 1.38311 -1.47229 2.77644 0.94524 -1.08921 -0.55604 1.42675 -2.98090 -0.99811 2.19265 0.26034 -2.02544 2.32544 -1.94805 2.24223 -0.06907 0.00642 -2.08649 1.88539 1.05885 -0.82527 -0.96026 -2.84439 2.70961 -1.65619 -1.56048 0.35691 0.39741 2.33364 2.78122 -1.56573 -1.38674 0.54949 -0.72509 1.17168 -2.80127 -0.90451 1.34755 -3.03887 0.86103 -1.03197 -3.13909 1.25109 -0.82168 -2.71468 -3.06604 1.26846 1.36755 -0.58114 -0.91260 -2.86129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001581 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.606030e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 18 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 23 12 15 17 14 16 26 21 18 29 20 24 27 22 30 24 25 27 28 30 31 1.3932 1.3958 1.437 1.4836 1.0458 1.0264 1.4633 1.5222 0.9723 0.9652 0.988 1.7433 0.9918 0.9659 1.7064 0.9871 0.9841 1.7661 1.7692 0.9885 1.7361 0.9655 1.8006 1.816 0.965 1.783 0.9803 0.9656 0.9803 0.9656 0.9814 0.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 27 28 28 30 31 31 111.9657 109.0672 108.804 108.3685 108.7751 109.8446 116.1377 117.0102 111.393 109.6076 110.108 106.0056 106.1739 110.5416 105.0079 110.9929 105.5428 100.8351 106.0559 119.6145 104.0894 120.9751 119.9133 84.2638 104.5845 106.7632 106.3895 121.1096 94.0831 121.982 100.629 108.1467 104.8933 98.902 106.8354 104.8355 105.5225 106.9154 104.4608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 21 11 13 13 17 19 19 21 5 5 21 11 13 13 17 19 19 6 7 10 12 14 16 18 24 27 30 6 7 10 12 14 16 18 24 27 13 11 23 17 26 21 29 23 26 29 13 11 23 17 26 21 29 23 26 8 21 1 4 1 4 2 9 1 1 8 21 1 4 1 4 2 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.6725 169.3504 174.5518 176.0663 175.6858 176.6349 176.7374 175.4824 175.2117 183.3866 181.6279 178.4644 180.9197 176.7165 185.2637 184.8559 175.1821 190.2039 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 8 8 20 20 27 27 8 8 20 20 24 24 16 16 22 22 30 30 10 10 16 16 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 10 25 10 25 10 25 14 28 14 28 14 28 24 25 24 25 24 25 18 31 18 31 18 -174.9835 -40.0572 62.8014 -162.2723 -55.658 79.2683 -84.3656 159.0667 54.1519 -62.4158 -31.869 81.7397 -170.8159 -57.2072 125.6173 14.9144 -116.052 133.2451 -111.6111 128.5 -3.952 0.3844 -119.5045 108.0435 60.6781 -47.273 -55.0092 -162.9603 155.2579 -94.8861 -89.4188 20.4371 22.7686 133.698 159.3338 -89.7369 -79.4468 31.4825 -41.5474 67.1251 -160.5048 -51.8324 77.2029 -174.1247 49.3116 -59.1456 -179.9188 71.624 -47.0794 -155.5366 -175.6758 72.6796 78.3562 -33.2884 -52.2582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0321012355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0254,-1.9896,-.0294;.7445,-3.1424,-.0279;-1.3798,-2.2916,.0194;.3097,-1.2033,1.0992;.2438,-1.2406,-1.2827;-.2768,-.3189,-1.4347;1.2285,-1.1789,-1.6002;-1.2497,-.1014,1.911;4.6873,.5122,-.604;-.5327,2.938,.6067;2.6123,-1.1658,-2.0966;3.1102,-.3984,-1.7026;-.9915,.8492,-1.6549;-1.8792,.7073,-1.242;2.5848,-.9959,-3.0446;-.5712,1.5661,-1.1234;3.881,.8684,-.99;3.2934,1.0584,-.2187;-2.0672,.3799,2.0911;-2.4735,-.0722,2.8381;.1499,2.7307,-.0809;.36,3.5665,-.5104;-1.7311,3.1045,1.7807;-1.8689,2.1651,2.0117;-2.5137,3.3386,1.2708;-3.3416,.3995,-.3849;-2.9783,.362,.5213;-3.5402,-.5179,-.5989;2.1973,1.3176,1.0555;1.4968,1.8801,.6629;1.773,.4595,1.1622; 0.000000 1.386230 0.000000 1.388490 2.288789 0.000000 1.415764 2.284601 2.281415 0.000000 1.484672 2.332802 2.331587 2.383114 0.000000 2.197551 3.315715 2.687498 2.747162 1.069393 0.000000 2.167226 2.561552 3.265638 2.851571 1.036426 1.741495 0.000000 2.971430 4.121111 2.896919 2.074835 3.705167 3.491129 4.430693 0.000000 5.366489 5.406823 6.712674 5.000725 4.824699 5.101318 3.976909 6.476889 0.000000 4.994354 6.245414 5.330267 4.254733 4.651216 3.852380 4.992135 3.384310 5.882119 0.000000 3.451029 3.416899 4.656377 3.939119 2.505537 3.082545 1.470212 5.666502 3.057698 5.834432 0.000000 3.894089 3.991350 5.168174 4.042405 3.016937 3.398524 2.039755 5.670601 2.126851 5.453059 0.996037 0.000000 3.410864 4.646821 3.580307 3.672969 2.455917 1.386968 3.007370 3.699475 5.785051 3.112678 4.152384 4.287493 0.000000 3.489977 4.814299 3.291495 3.731318 2.881502 1.912579 3.652905 3.315379 6.600329 3.194829 4.940877 5.131179 0.989278 0.000000 4.110012 4.134581 5.175438 4.731842 2.940132 3.352412 1.989835 6.329448 3.556936 6.207001 0.963490 1.560136 4.257369 5.106608 0.000000 3.759995 5.010053 4.103878 3.658595 2.926956 1.933112 3.316796 3.528264 5.388166 2.208379 4.306377 4.212769 0.986490 1.569248 4.496111 0.000000 4.934687 5.181659 6.219382 4.627190 4.214576 4.346826 3.405813 5.973348 0.962299 5.129731 2.640485 1.645192 4.917691 5.767975 3.062209 4.508509 0.000000 4.510119 4.917332 5.754881 3.969240 3.964565 4.015280 3.343370 5.149875 1.545855 4.342107 2.989604 2.087560 4.524057 5.284571 3.564857 4.001444 0.988067 0.000000 3.778901 4.980189 3.449860 3.023278 4.398806 4.015654 5.188180 0.965637 7.273578 3.331976 6.467161 6.465613 3.925542 3.354386 7.064679 3.738723 6.716660 5.876430 0.000000 4.229877 5.291019 3.750590 3.471179 5.072453 4.810753 5.884520 1.535540 7.966566 4.219850 7.170240 7.204314 4.819991 4.196180 7.813162 4.690004 7.477869 6.624163 0.963053 0.000000 4.723780 5.903265 5.251022 4.110227 4.150166 3.363761 4.330834 3.734601 5.077718 0.990859 5.030781 4.602644 2.705601 3.091831 5.347837 1.721320 4.267985 3.563312 3.893478 4.822718 0.000000 5.590213 6.737208 6.133955 5.034336 4.870149 4.044337 4.945816 4.680620 5.297532 1.562000 5.475770 4.970511 3.243511 3.704634 5.673429 2.290087 4.461834 3.870553 4.776355 5.699230 0.962970 0.000000 5.668837 6.958648 5.687162 4.815206 5.671401 4.916727 6.207840 3.244457 7.321387 1.685868 7.220412 6.916817 4.175809 3.860780 7.663167 3.485132 6.646274 5.781876 2.762718 3.429363 2.672758 3.136138 0.000000 4.982540 6.257673 4.906156 4.113976 5.187974 4.536828 5.815632 2.351697 7.249689 2.087305 6.932105 6.720065 3.993154 3.565320 7.442667 3.445504 6.614635 5.731438 1.797880 2.460454 2.962166 3.645947 0.977164 0.000000 6.022569 7.369172 5.877991 5.350635 5.923937 5.069622 6.531008 3.720335 7.959745 2.127352 7.609508 7.377976 4.132098 3.693312 7.962726 3.556301 7.218400 6.414081 3.102532 3.753842 3.048182 3.388588 0.962950 1.530234 0.000000 4.102543 5.419218 3.354697 4.254791 4.043640 3.318323 4.985363 3.146110 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3.291025 0.000000 3.803929 5.137174 3.169240 3.566260 4.071145 3.468141 4.983351 2.258962 7.673407 3.580078 6.423850 6.559570 3.032330 2.148477 6.857590 3.230433 6.975360 6.211791 1.816008 2.445157 4.034846 4.860619 3.125374 2.426223 3.006436 0.980263 0.000000 3.994202 5.240608 3.023165 4.295187 4.089769 3.546860 5.082680 3.463235 8.391913 4.742491 6.579284 6.919658 3.171377 2.244856 6.872883 3.758719 7.645800 7.016438 3.232596 3.714699 5.019486 5.776332 4.519081 3.929030 4.226277 0.965579 1.542064 0.000000 3.886994 4.582575 4.931067 2.862487 3.787363 3.623842 3.641854 3.458287 3.165464 3.179435 4.016865 3.401687 3.964746 4.402003 4.706419 3.346455 2.721405 1.736122 4.069711 4.756578 2.762122 3.392907 4.231939 3.989069 5.036820 5.445407 4.925174 5.989068 0.000000 4.119797 5.036580 4.999390 3.201014 3.814972 3.384314 3.786897 3.429481 3.746847 2.269209 4.302510 3.733666 3.367934 3.806448 4.849722 2.599677 3.113716 2.211174 3.867277 4.669056 1.782992 2.435771 3.539568 3.447131 4.282824 4.910099 4.482014 5.556277 0.981428 0.000000 2.971380 3.696030 4.015830 1.895882 3.093479 3.063330 3.094437 2.734658 3.562890 3.415627 3.734598 3.331680 3.642330 3.979253 4.507124 3.226632 3.126122 2.221330 3.488788 4.145759 3.101804 3.895577 4.263634 3.813003 5.014622 4.915484 4.355048 5.347956 0.969768 1.542397 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.908,-1.7791,-.3312;-2.0711,-2.3513,-.8416;.0536,-2.7413,-.0184;-.3538,-.8873,-1.3124;-1.2468,-1.0247,.9006;-.4679,-.4791,1.3357;-2.1212,-.4873,.8923;1.4981,-.7755,-1.4568;-3.6515,2.7731,-1.0028;2.1167,2.338,.255;-3.4524,.2503,.9252;-3.3487,1.1429,.5053;.6428,.2119,1.9916;1.449,-.3272,1.8077;-3.7182,.4151,1.839;.8127,1.0798,1.5599;-3.0291,2.6235,-.2805;-2.1641,2.4209,-.7139;2.4637,-.704,-1.3677;2.8378,-1.2264,-2.0883;1.2294,2.5342,.6428;1.2989,3.3938,1.0758;3.5394,1.7197,-.5404;3.1987,.8668,-.8832;4.1813,1.4757,.1383;2.8501,-1.2892,1.3275;2.7848,-1.1778,.3558;2.6221,-2.2139,1.4862;-.6097,1.9636,-1.3374;.0367,2.2187,-.6444;-.5838,.9942,-1.3476; 0.5136381 0.3905092 0.2885134 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.39D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 1.88135194e+00 1.93578979e+00 6.73032502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 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 0.001828967 0.005792526 -0.006013442 0.006082415 -0.008102088 -0.000137624 -0.009694581 -0.001753951 0.000487815 0.001448235 0.007292170 0.006501159 0.000797319 0.000206716 -0.001569487 0.001791755 -0.003828223 0.001613382 -0.004047702 -0.001223273 0.002608174 0.004598760 -0.003238260 -0.001892688 0.003425481 -0.000634205 0.000970376 -0.000017619 0.000331980 0.000262016 0.001981941 -0.000923773 -0.000580830 0.000182746 0.000034468 -0.000053086 -0.001502270 0.002166292 -0.001848254 -0.000214966 0.000520883 -0.000115776 0.000351881 -0.000157297 -0.002799431 0.000508402 0.000991237 0.000490429 0.000105750 0.001156612 -0.001785149 -0.000815296 0.000798526 0.001244410 -0.001289873 0.002717700 -0.001093289 -0.001471355 -0.000966583 0.002396071 0.001252253 -0.000793955 -0.000258103 0.000858761 0.002174577 -0.001308158 0.001137398 0.001629235 0.001254155 -0.000440999 -0.003218832 0.000695617 -0.002782896 0.001715653 -0.000998823 -0.001075185 0.002215647 -0.001389554 0.001214080 0.000295750 0.003264231 -0.001295202 -0.002983544 -0.001224322 0.002440705 0.001214675 0.001319246 -0.002449326 0.001624969 -0.000921551 -0.002909582 -0.005055632 0.000882486 0.009694581 0.002628544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04069198648 -1013.04069258110 -0.000000594621 -1013.04069258364 -0.000000002540 -1013.04069258697 -0.000000003327 -1013.04069258714 -0.000000000174 -1013.04069259 5 1.009736733039e+03 -4.546940776131e+03 1.451327418864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT36630.400S Fri Sep 30 00:26:54 2022 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.987216 -0.420401 -0.430948 -0.445384 -1.002824 0.618806 0.605226 0.309758 0.324845 0.462011 -0.795267 0.486493 -0.830985 0.429480 0.331125 0.426997 -0.770034 0.426658 -0.647996 0.348143 -0.788985 0.336826 -0.688912 0.391726 0.304818 -0.686396 0.393137 0.305066 -0.669175 0.382761 0.306212 -0.00000 -24.65974 -24.64977 -24.64833 -19.16023 -19.14129 -19.13424 -19.13207 -19.12789 -19.12717 -19.12615 -19.12419 -19.11964 -6.87143 -1.20998 -1.16715 -1.16389 -1.06091 -1.03370 -1.02627 -1.02552 -1.01827 -1.01269 -1.00831 -1.00452 -0.99883 -0.59586 -0.58410 -0.55406 -0.54643 -0.54283 -0.54178 -0.53820 -0.53420 -0.53100 -0.53037 -0.52421 -0.51201 -0.50092 -0.44313 -0.44195 -0.43405 -0.42622 -0.42386 -0.42236 -0.40585 -0.40156 -0.39924 -0.39465 -0.39219 -0.38361 -0.37840 -0.37362 -0.36687 -0.33772 -0.33638 -0.33343 -0.33116 -0.32628 -0.32560 -0.32395 -0.32018 -0.00568 0.01690 0.02468 0.03097 0.04989 0.06047 0.07115 0.07652 0.08487 0.09807 0.10167 0.10858 0.12118 0.12770 0.13314 0.14227 0.14515 0.14858 0.15198 0.15643 0.16222 0.16883 0.16910 0.17904 0.18428 0.19458 0.19698 0.20098 0.20698 0.21032 0.21563 0.22174 0.22958 0.23267 0.23742 0.24134 0.24336 0.24813 0.25220 0.25715 0.26075 0.26963 0.27113 0.27399 0.27825 0.28363 0.28547 0.28674 0.29619 0.29967 0.30145 0.30636 0.31147 0.31608 0.32323 0.32783 0.34667 0.35249 0.35833 0.36154 0.37090 0.38113 0.39292 0.39713 0.40591 0.42654 0.43729 0.44614 0.45656 0.46948 0.49076 0.50080 0.50518 0.50878 0.52326 0.53553 0.54021 0.54477 0.56499 0.57005 0.57073 0.57795 0.58431 0.58946 0.60574 0.60983 0.61869 0.62886 0.64156 0.64999 0.67443 0.67699 0.69119 0.71336 0.71652 0.78169 0.93249 0.95177 0.95284 0.96903 0.97300 0.97597 0.98336 0.99012 1.00316 1.01153 1.02929 1.03163 1.05359 1.05687 1.06282 1.06954 1.07888 1.08593 1.08699 1.09488 1.10210 1.11108 1.11388 1.11711 1.12935 1.14063 1.14288 1.16376 1.18320 1.24170 1.25001 1.25676 1.26631 1.27592 1.28520 1.29147 1.30194 1.30401 1.31641 1.32482 1.33300 1.33906 1.35179 1.35631 1.36720 1.37285 1.38289 1.39185 1.40011 1.40577 1.41658 1.42015 1.42259 1.43892 1.45017 1.46594 1.47445 1.48077 1.49175 1.49360 1.52596 1.52751 1.53770 1.54746 1.58298 1.59394 1.59775 1.62340 1.62474 1.63362 1.64731 1.64930 1.66985 1.68095 1.70227 1.71981 1.72720 1.75133 1.75362 1.77312 1.79588 1.80800 1.81669 1.87280 1.90209 1.96563 2.01172 2.01710 2.02149 2.03445 2.03652 2.04750 2.05776 2.08349 2.11589 2.19456 2.22019 2.23767 2.24740 2.29192 2.31739 2.33144 2.33495 2.34965 2.37984 2.39470 2.39873 2.41215 2.45802 2.46747 2.57000 2.57363 2.59223 2.61925 2.62915 2.63797 2.69981 2.70815 2.72359 2.74670 2.75291 2.76831 2.78165 2.79623 2.82178 2.85243 2.88144 2.92416 3.07170 3.07987 3.08555 3.09785 3.10371 3.11048 3.11721 3.12293 3.13068 3.14285 3.15388 3.16495 3.17252 3.18196 3.19628 3.22610 3.24135 3.25320 3.29339 3.29928 3.30919 3.32124 3.32834 3.32985 3.33996 3.36214 3.47618 3.64185 3.66283 3.69524 3.70097 3.71371 3.72935 3.74554 3.74889 3.77350 3.79562 3.80589 3.81345 3.82499 3.82588 3.84095 3.88399 3.89907 3.90109 3.90821 3.91166 3.92665 3.92844 3.93929 3.94559 3.95554 3.97100 3.97565 4.08324 4.23591 4.25110 4.39142 4.63656 4.65395 4.99136 4.99828 5.00338 5.01942 5.02343 5.02693 5.04079 5.05401 5.07611 5.36804 5.38471 5.39773 5.39863 5.41211 5.44994 5.45902 5.48307 5.58048 5.63613 5.64559 5.65880 5.66736 5.66948 5.69507 5.70531 5.75013 5.82331 6.31940 6.32628 6.36014 6.41118 6.42488 6.44352 6.51091 6.61209 6.66320 14.54928 49.87622 49.88080 49.89416 49.89861 49.92711 49.93084 49.94109 49.94693 49.97437 66.82781 66.84025 66.85538 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.977404 -0.412337 -0.412327 -0.439200 -0.935999 0.599377 0.597055 0.316234 0.324678 0.431889 -0.780316 0.464443 -0.807122 0.413675 0.332436 0.414265 -0.755174 0.411504 -0.676285 0.351607 -0.776902 0.347791 -0.694650 0.394756 0.307156 -0.686951 0.381871 0.307657 -0.707564 0.388798 0.322234 -0.00000 1.75246106e+00 1.60361731e+00 6.78981615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4543 4.0760 1.7258 6.2796 -69.6902 -89.2104 -81.9079 -14.3821 -7.0962 6.8309 10.5793 -8.9409 -1.6384 -14.3821 -7.0962 6.8309 8.2924 36.2622 -14.6743 43.7732 22.2207 4.1242 -14.3424 -10.8984 28.5581 41.7453 -2132.2744 -1579.6023 -660.4189 -180.4999 -34.4902 -16.5429 43.6276 -89.5343 44.3898 -639.5594 -398.9771 -344.7189 35.7100 79.6071 -65.5910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0406926 8.488E-9 1.222E-5 7.8279716,-11.2388973,3.4109257,-0.1702342,-10.3130827,-3.9660182 C01 [X(B1F3H18O9)] -0.8209762 2.3301763 -0.0009689 -0.000015770 0.000034348 -0.000023622 -0.000004560 -0.000022688 0.000001325 -0.000014959 0.000002634 -0.000004140 -0.000004350 -0.000006098 -0.000013630 -0.000017762 -0.000007961 0.000042191 -0.000004016 0.000008709 -0.000010893 0.000013692 -0.000006627 -0.000000239 -0.000005141 0.000005091 0.000009134 0.000002990 -0.000016249 0.000005132 0.000025557 -0.000006432 -0.000008102 -0.000016846 -0.000009134 0.000012346 -0.000003086 -0.000011441 -0.000000141 0.000008133 -0.000004409 -0.000006082 0.000000271 0.000013798 0.000002180 -0.000001275 -0.000012790 -0.000000703 0.000003238 0.000002163 0.000003333 -0.000003963 -0.000022509 0.000008551 0.000009811 -0.000016626 0.000007268 -0.000001740 0.000009640 -0.000010984 -0.000008595 0.000002702 -0.000005033 -0.000010644 0.000017260 -0.000009456 0.000026154 -0.000009427 0.000010120 0.000005486 -0.000009540 -0.000012783 0.000001590 0.000024192 -0.000002800 0.000007909 0.000013361 0.000008063 -0.000001992 0.000013083 -0.000003554 0.000001618 0.000014811 -0.000001044 -0.000006198 0.000016254 -0.000006279 -0.000008744 -0.000006531 -0.000015831 0.000020122 -0.000007452 0.000018732 0.000003071 -0.000002129 0.000006940 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.9969,-.0564;.7985,-3.1287,.0018;-1.3681,-2.3227,-.0077;.29,-1.1456,1.0614;.2615,-1.278,-1.3251;-.2284,-.3626,-1.4506;1.2405,-1.2234,-1.6284;-1.1064,-.2096,1.8595;4.697,.5356,-.395;-.5712,3.0851,.4937;2.6765,-1.2016,-2.1329;3.1698,-.4576,-1.7007;-.9815,.874,-1.663;-1.847,.751,-1.2047;2.6926,-1.0165,-3.0808;-.5504,1.6254,-1.1961;3.8964,.8291,-.8472;3.229,.979,-.1336;-1.8784,.3198,2.1221;-2.2211,-.0887,2.9271;.125,2.9108,-.1853;.3668,3.7659,-.5617;-1.7865,3.0701,1.7434;-1.8335,2.1105,1.9385;-2.6369,3.283,1.3385;-3.3144,.4862,-.2582;-2.9065,.3747,.6261;-3.643,-.3913,-.4913;1.9351,1.1962,1.0033;1.3272,1.8455,.5885;1.4309,.368,1.0186; Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 9Agua-BF3 CONF240 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.9969,-.0564;.7985,-3.1287,.0018;-1.3681,-2.3227,-.0077;.29,-1.1456,1.0614;.2615,-1.278,-1.3251;-.2284,-.3626,-1.4506;1.2405,-1.2234,-1.6284;-1.1064,-.2096,1.8595;4.697,.5356,-.395;-.5712,3.0851,.4937;2.6765,-1.2016,-2.1329;3.1698,-.4576,-1.7007;-.9815,.874,-1.663;-1.847,.751,-1.2047;2.6926,-1.0165,-3.0808;-.5504,1.6254,-1.1961;3.8964,.8291,-.8472;3.229,.979,-.1336;-1.8784,.3198,2.1221;-2.2211,-.0887,2.9271;.125,2.9108,-.1853;.3668,3.7659,-.5617;-1.7865,3.0701,1.7434;-1.8335,2.1105,1.9385;-2.6369,3.283,1.3385;-3.3144,.4862,-.2582;-2.9064,.3747,.6261;-3.643,-.3913,-.4913;1.9351,1.1962,1.0033;1.3272,1.8455,.5885;1.4309,.368,1.0186; Optimization 9Agua-BF3 CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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/water/CONF240/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 18 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 23 12 15 17 14 16 26 21 18 29 20 24 27 22 30 24 25 27 28 30 31 1.3932 1.3958 1.437 1.4836 1.0458 1.0264 1.4633 1.5222 0.9723 0.9652 0.988 1.7433 0.9918 0.9659 1.7064 0.9871 0.9841 1.7661 1.7692 0.9885 1.7361 0.9655 1.8006 1.816 0.965 1.783 0.9803 0.9656 0.9803 0.9656 0.9814 0.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 27 28 28 30 31 31 111.9657 109.0672 108.804 108.3685 108.7751 109.8446 116.1377 117.0102 111.393 109.6076 110.108 106.0056 106.1739 110.5416 105.0079 110.9929 105.5428 100.8351 106.0559 119.6145 104.0894 120.9751 119.9133 84.2638 104.5845 106.7632 106.3895 121.1096 94.0831 121.982 100.629 108.1467 104.8933 98.902 106.8354 104.8355 105.5225 106.9154 104.4608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 21 11 13 13 17 19 19 21 5 5 21 11 13 13 17 19 19 21 6 7 10 12 14 16 18 24 27 30 6 7 10 12 14 16 18 24 27 30 13 11 23 17 26 21 29 23 26 29 13 11 23 17 26 21 29 23 26 29 8 21 1 4 1 4 2 9 1 1 8 21 1 4 1 4 2 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.6725 169.3504 174.5518 176.0663 175.6858 176.6349 176.7374 175.4824 175.2117 183.3866 181.6279 178.4644 180.9197 176.7165 185.2637 184.8559 175.1821 190.2039 180.9999 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 8 8 20 20 27 27 8 8 20 20 24 24 16 16 22 22 30 30 10 10 16 16 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 10 25 10 25 10 25 14 28 14 28 14 28 24 25 24 25 24 25 18 31 18 31 18 31 -174.9835 -40.0572 62.8014 -162.2723 -55.658 79.2683 -84.3656 159.0667 54.1519 -62.4158 -31.869 81.7397 -170.8159 -57.2072 125.6173 14.9144 -116.052 133.2451 -111.6111 128.5 -3.952 0.3844 -119.5045 108.0435 60.6781 -47.273 -55.0092 -162.9603 155.2579 -94.8861 -89.4188 20.4371 22.7686 133.698 159.3338 -89.7369 -79.4468 31.4825 -41.5474 67.1251 -160.5048 -51.8324 77.2029 -174.1247 49.3116 -59.1456 -179.9188 71.624 -47.0794 -155.5366 -175.6758 72.6796 78.3562 -33.2884 -52.2582 -163.9029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00043 0.00090 0.00111 0.00129 0.00180 0.00216 0.00239 0.00318 0.00381 0.00409 0.00468 0.00506 0.00542 0.00578 0.00630 0.00681 0.00758 0.00809 0.00861 0.00899 0.00968 0.01074 0.01124 0.01201 0.01257 0.01272 0.01356 0.01384 0.01457 0.01481 0.01554 0.01616 0.01722 0.01792 0.01862 0.01904 0.01973 0.02048 0.02176 0.02303 0.02351 0.02409 0.02634 0.03214 0.03698 0.03818 0.04371 0.04487 0.05353 0.05714 0.05933 0.06161 0.06459 0.06807 0.07024 0.07423 0.08368 0.09103 0.09912 0.14697 0.15087 0.19146 0.22745 0.27793 0.29676 0.30907 0.34643 0.37571 0.39843 0.41982 0.42250 0.43180 0.44103 0.45081 0.45698 0.46280 0.47249 0.48939 0.50163 0.52438 0.52516 0.52574 0.52638 0.52693 0.52734 0.71101 Angle between quadratic step and forces= 73.80 degrees. 1 2 3 0.00118562 0.00000194 0.00000000 0.00000179 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.63269 2.63772 2.71559 2.80362 1.97634 1.93958 2.76527 2.87653 1.83737 1.82388 1.86704 3.29429 1.87427 1.82524 3.22468 1.86534 1.85962 3.33751 3.34329 1.86795 3.28079 1.82451 3.40273 3.43176 1.82362 3.36937 1.85256 1.82469 1.85243 1.82468 1.85463 1.83260 1.95417 1.90358 1.89899 1.89139 1.89848 1.91715 2.02698 2.04221 1.94417 1.91301 1.92175 1.85015 1.85308 1.92932 1.83273 1.93719 1.84207 1.75990 1.85102 2.08767 1.81670 2.11141 2.09288 1.47068 1.82534 1.86337 1.85685 2.11376 1.64206 2.12899 1.75631 1.88752 1.83073 1.72617 1.86463 1.82972 1.84172 1.86603 1.82318 3.15542 3.18824 2.95572 3.04650 3.07294 3.06630 3.08286 3.08465 3.06275 3.05802 3.20070 3.17001 3.11479 3.15764 3.08428 3.23346 3.22634 3.05750 3.31968 3.15904 -3.05404 -0.69913 1.09609 -2.83219 -0.97142 1.38349 -1.47246 2.77624 0.94513 -1.08936 -0.55622 1.42663 -2.98130 -0.99845 2.19244 0.26031 -2.02549 2.32557 -1.94798 2.24275 -0.06898 0.00671 -2.08575 1.88571 1.05903 -0.82507 -0.96009 -2.84419 2.70976 -1.65608 -1.56065 0.35669 0.39739 2.33347 2.78090 -1.56620 -1.38661 0.54947 -0.72514 1.17155 -2.80134 -0.90465 1.34744 -3.03905 0.86065 -1.03229 -3.14018 1.25007 -0.82169 -2.71463 -3.06612 1.26850 1.36757 -0.58099 -0.91208 -2.86064 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00014 0.00004 -0.00001 -0.00026 0.00001 0.00016 -0.00005 -0.00074 -0.00001 -0.00001 -0.00005 0.00009 0.00001 0.00001 -0.00028 0.00002 -0.00005 -0.00004 0.00023 -0.00001 -0.00013 0.00001 0.00033 -0.00046 -0.00002 0.00035 -0.00007 -0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00009 -0.00005 0.00002 0.00002 0.00008 0.00002 0.00029 0.00006 0.00022 0.00010 0.00023 0.00006 0.00015 -0.00013 -0.00004 0.00106 0.00011 0.00011 -0.00004 -0.00030 0.00058 0.00078 -0.00120 -0.00003 0.00028 0.00003 -0.00074 0.00315 0.00049 -0.00314 0.00068 0.00192 0.00012 -0.00005 0.00023 0.00004 0.00016 0.00041 0.00003 -0.00006 0.00010 0.00015 -0.00036 -0.00001 -0.00074 -0.00006 -0.00059 0.00042 -0.00002 -0.00003 -0.00012 -0.00023 0.00011 0.00005 0.00029 0.00056 0.00017 -0.00043 -0.00075 -0.00081 -0.00002 -0.00076 0.00002 -0.00084 -0.00006 -0.00125 -0.00155 -0.00046 -0.00075 0.00074 0.00070 0.00008 0.00004 0.00197 0.00148 0.00229 0.00181 0.00072 -0.00162 0.00005 0.00058 -0.00176 -0.00009 -0.00105 -0.00113 -0.00095 -0.00103 -0.00205 -0.00187 -0.00073 -0.00055 0.00180 0.00410 0.00230 0.00460 0.00110 0.00340 0.00048 0.00086 0.00074 0.00112 0.00015 0.00053 -0.00082 -0.00176 0.00345 0.00250 -0.00128 -0.00222 0.00005 -0.00035 -0.00030 -0.00071 -0.00292 -0.00332 0.00014 0.00004 -0.00001 -0.00026 0.00001 0.00016 -0.00005 -0.00074 -0.00001 -0.00001 -0.00005 0.00009 0.00001 0.00001 -0.00028 0.00002 -0.00005 -0.00004 0.00023 -0.00001 -0.00013 0.00001 0.00032 -0.00046 -0.00002 0.00035 -0.00007 -0.00002 0.00004 0.00000 -0.00000 -0.00001 -0.00009 -0.00005 0.00002 0.00002 0.00008 0.00002 0.00029 0.00006 0.00022 0.00010 0.00023 0.00006 0.00014 -0.00013 -0.00004 0.00106 0.00011 0.00011 -0.00004 -0.00030 0.00058 0.00078 -0.00120 -0.00003 0.00028 0.00002 -0.00074 0.00315 0.00049 -0.00315 0.00068 0.00192 0.00011 -0.00005 0.00023 0.00004 0.00016 0.00041 0.00003 -0.00006 0.00010 0.00015 -0.00036 -0.00001 -0.00074 -0.00006 -0.00059 0.00042 -0.00002 -0.00003 -0.00012 -0.00023 0.00011 0.00005 0.00029 0.00056 0.00017 -0.00043 -0.00075 -0.00081 -0.00002 -0.00076 0.00002 -0.00084 -0.00006 -0.00125 -0.00155 -0.00046 -0.00075 0.00074 0.00070 0.00008 0.00004 0.00197 0.00148 0.00229 0.00181 0.00072 -0.00162 0.00005 0.00058 -0.00176 -0.00009 -0.00105 -0.00113 -0.00095 -0.00103 -0.00205 -0.00187 -0.00072 -0.00055 0.00180 0.00410 0.00230 0.00460 0.00110 0.00340 0.00048 0.00086 0.00074 0.00112 0.00015 0.00053 -0.00082 -0.00176 0.00345 0.00250 -0.00128 -0.00222 0.00005 -0.00035 -0.00030 -0.00071 -0.00291 -0.00332 2.63282 2.63776 2.71558 2.80336 1.97635 1.93974 2.76522 2.87578 1.83737 1.82388 1.86699 3.29437 1.87428 1.82525 3.22439 1.86536 1.85957 3.33747 3.34352 1.86794 3.28066 1.82452 3.40306 3.43130 1.82360 3.36972 1.85250 1.82467 1.85247 1.82468 1.85463 1.83258 1.95408 1.90353 1.89901 1.89140 1.89856 1.91717 2.02728 2.04227 1.94439 1.91311 1.92197 1.85021 1.85323 1.92918 1.83269 1.93825 1.84218 1.76001 1.85098 2.08737 1.81729 2.11220 2.09168 1.47065 1.82562 1.86339 1.85611 2.11692 1.64255 2.12584 1.75699 1.88944 1.83085 1.72611 1.86486 1.82976 1.84187 1.86643 1.82322 3.15536 3.18834 2.95587 3.04615 3.07293 3.06555 3.08280 3.08406 3.06317 3.05800 3.20067 3.16988 3.11456 3.15775 3.08434 3.23376 3.22690 3.05767 3.31925 3.15829 -3.05484 -0.69915 1.09533 -2.83217 -0.97226 1.38343 -1.47371 2.77469 0.94467 -1.09012 -0.55547 1.42733 -2.98122 -0.99841 2.19440 0.26179 -2.02320 2.32737 -1.94726 2.24113 -0.06892 0.00729 -2.08751 1.88562 1.05798 -0.82620 -0.96104 -2.84522 2.70771 -1.65795 -1.56138 0.35614 0.39919 2.33757 2.78320 -1.56160 -1.38551 0.55288 -0.72466 1.17242 -2.80059 -0.90352 1.34759 -3.03852 0.85983 -1.03405 -3.13673 1.25258 -0.82297 -2.71685 -3.06607 1.26815 1.36727 -0.58170 -0.91499 -2.86396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.005468 0.001186 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.300407e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1072.8552489018 31 31 31 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) -0.0324272551 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393158 0.000000 1.395819 2.311699 0.000000 1.437030 2.305204 2.297292 0.000000 1.483610 2.339752 2.341459 2.390324 0.000000 2.159151 3.288766 2.687556 2.681813 1.045836 0.000000 2.153525 2.546287 3.261897 2.853889 1.026382 1.711819 0.000000 2.839612 3.949812 2.831945 1.860933 3.626868 3.427980 4.324505 0.000000 5.357262 5.365025 6.716052 4.936553 4.881423 5.116736 4.069777 6.270389 0.000000 5.142173 6.381963 5.489084 4.354627 4.799746 3.972893 5.133060 3.606474 5.919753 0.000000 3.488681 3.434827 4.704477 3.987747 2.547682 3.099671 1.522192 5.588708 3.181318 5.985125 0.000000 3.898092 3.956824 5.190122 4.049164 3.045109 3.408796 2.077028 5.569783 2.241312 5.600128 0.991820 0.000000 3.429865 4.686383 3.620586 3.621888 2.508030 1.463316 3.055688 3.687556 5.828137 3.115831 4.231929 4.359821 0.000000 3.498330 4.848436 3.333186 3.646847 2.928677 1.979988 3.689231 3.295579 6.597434 3.155931 5.013589 5.184180 0.987094 0.000000 4.173926 4.189475 5.257341 4.790314 3.010229 3.408513 2.064196 6.284146 3.693255 6.344526 0.965876 1.563621 4.368451 5.220396 0.000000 3.835345 5.084876 4.203341 3.671622 3.017476 2.029840 3.392537 3.607335 5.418849 2.233042 4.391076 4.293413 0.984071 1.563915 4.587912 0.000000 4.887179 5.097247 6.192976 4.533006 4.228562 4.335697 3.446270 5.782114 0.965157 5.181402 2.695331 1.706425 4.945800 5.755045 3.137569 4.530928 0.000000 4.400468 4.774857 5.661299 3.818362 3.914087 3.935522 3.322558 4.917420 1.555600 4.389848 3.009579 2.126766 4.480880 5.192821 3.599443 3.978736 0.988474 0.000000 3.687541 4.853305 3.432117 2.824003 4.360694 3.994074 5.116251 0.972296 7.044098 3.465122 6.416195 6.379925 3.929257 3.354820 7.053461 3.805086 6.513441 5.622190 0.000000 4.174154 5.188153 3.785627 3.302030 5.065396 4.817621 5.832877 1.548158 7.699732 4.326172 7.129376 7.114340 4.850996 4.232791 7.816641 4.767530 7.246411 6.341214 0.965489 0.000000 4.911334 6.079908 5.445229 4.246956 4.343262 3.527163 4.518693 3.928725 5.156460 0.987994 5.216803 4.786867 2.748865 3.097175 5.513707 1.769194 4.358375 3.656483 4.006422 4.918130 0.000000 5.797278 6.931086 6.355133 5.173344 5.102416 4.264814 5.176289 4.882343 5.404863 1.567598 5.699007 5.195408 3.375460 3.795255 5.884469 2.413620 4.600445 4.017724 4.911168 5.807440 0.965019 0.000000 5.662501 6.938402 5.685392 4.748654 5.702281 4.940912 6.242289 3.351514 7.282346 1.743261 7.293252 6.990865 4.132156 3.751429 7.748338 3.500853 6.635428 5.749046 2.777752 3.401143 2.720158 3.230264 0.000000 4.916244 6.174807 4.863891 3.985137 5.149936 4.492016 5.769508 2.432698 7.111496 2.151848 6.919991 6.698687 3.901996 3.424600 7.447000 3.421574 6.498764 5.585981 1.800649 2.442131 2.997790 3.719225 0.980333 0.000000 6.059286 7.395907 5.903056 5.315682 6.024788 5.183633 6.644119 3.848673 8.021157 2.240497 7.771360 7.546329 4.189622 3.674626 8.149873 3.677709 7.313181 6.471806 3.157486 3.750285 3.176226 3.586959 0.965586 1.542724 0.000000 4.136980 5.481947 3.426503 4.170872 4.127652 3.415464 5.054418 3.137570 8.012735 3.852856 6.500285 6.709472 2.750728 1.766132 6.805137 3.133241 7.242928 6.563144 2.784918 3.416413 4.208726 4.939638 3.607987 3.107540 3.291025 0.000000 3.803929 5.137174 3.169240 3.566260 4.071145 3.468141 4.983351 2.258962 7.673407 3.580078 6.423850 6.559570 3.032330 2.148477 6.857590 3.230433 6.975360 6.211791 1.816008 2.445157 4.034846 4.860619 3.125374 2.426223 3.006436 0.980263 0.000000 3.994202 5.240608 3.023165 4.295187 4.089769 3.546860 5.082680 3.463235 8.391913 4.742491 6.579284 6.919658 3.171377 2.244856 6.872883 3.758719 7.645800 7.016438 3.232596 3.714699 5.019486 5.776332 4.519081 3.929030 4.226277 0.965579 1.542064 0.000000 3.886994 4.582575 4.931067 2.862487 3.787363 3.623842 3.641854 3.458287 3.165464 3.179435 4.016865 3.401687 3.964746 4.402003 4.706419 3.346455 2.721405 1.736122 4.069711 4.756578 2.762122 3.392907 4.231939 3.989069 5.036820 5.445407 4.925174 5.989068 0.000000 4.119797 5.036580 4.999390 3.201014 3.814972 3.384314 3.786897 3.429481 3.746847 2.269209 4.302510 3.733666 3.367934 3.806448 4.849722 2.599677 3.113716 2.211174 3.867277 4.669056 1.782992 2.435771 3.539568 3.447131 4.282824 4.910099 4.482014 5.556277 0.981428 0.000000 2.971380 3.696030 4.015830 1.895882 3.093479 3.063330 3.094437 2.734658 3.562890 3.415627 3.734598 3.331680 3.642330 3.979253 4.507124 3.226632 3.126122 2.221330 3.488788 4.145759 3.101804 3.895577 4.263634 3.813003 5.014622 4.915484 4.355048 5.347956 0.969768 1.542397 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.908,-1.7791,-.3312;-2.0711,-2.3513,-.8416;.0536,-2.7413,-.0184;-.3538,-.8873,-1.3124;-1.2468,-1.0247,.9006;-.4679,-.4791,1.3357;-2.1212,-.4873,.8923;1.4981,-.7755,-1.4568;-3.6515,2.7731,-1.0028;2.1167,2.338,.255;-3.4524,.2503,.9252;-3.3487,1.1429,.5053;.6428,.2119,1.9916;1.449,-.3272,1.8077;-3.7182,.4151,1.839;.8127,1.0798,1.5599;-3.0291,2.6235,-.2805;-2.1641,2.4209,-.7139;2.4637,-.704,-1.3677;2.8378,-1.2264,-2.0883;1.2294,2.5342,.6428;1.2989,3.3938,1.0758;3.5394,1.7197,-.5404;3.1987,.8668,-.8832;4.1813,1.4757,.1383;2.8501,-1.2892,1.3275;2.7848,-1.1778,.3558;2.6221,-2.2139,1.4862;-.6097,1.9636,-1.3374;.0367,2.2187,-.6444;-.5838,.9942,-1.3476; 0.5136381 0.3905092 0.2885134 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= 394 RedAO= T EigKep= 1.39D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04069258713 -1013.04069259 1 1.009736698750e+03 -4.546940800952e+03 1.451327477974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 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= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.47D+01 1.07D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D+00 1.34D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.74D-02 3.14D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-04 1.32D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.62D-07 3.36D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.39D-10 1.41D-06. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.65D-13 4.13D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.67D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.068 -1.439 116.371 0.401 0.691 110.318 112.601 -1.372 109.449 1.090 0.948 104.060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10467S Fri Sep 30 00:48:45 2022 -24.65973 -24.64977 -24.64832 -19.16023 -19.14129 -19.13424 -19.13207 -19.12789 -19.12717 -19.12614 -19.12419 -19.11964 -6.87143 -1.20998 -1.16714 -1.16389 -1.06091 -1.03370 -1.02627 -1.02552 -1.01827 -1.01269 -1.00831 -1.00452 -0.99883 -0.59586 -0.58410 -0.55406 -0.54643 -0.54283 -0.54178 -0.53820 -0.53420 -0.53100 -0.53037 -0.52421 -0.51200 -0.50092 -0.44313 -0.44195 -0.43405 -0.42622 -0.42385 -0.42236 -0.40585 -0.40156 -0.39924 -0.39465 -0.39219 -0.38361 -0.37840 -0.37362 -0.36687 -0.33772 -0.33638 -0.33343 -0.33116 -0.32628 -0.32560 -0.32395 -0.32018 -0.00568 0.01690 0.02468 0.03097 0.04989 0.06047 0.07115 0.07652 0.08487 0.09807 0.10167 0.10858 0.12118 0.12770 0.13314 0.14227 0.14515 0.14858 0.15198 0.15643 0.16222 0.16883 0.16910 0.17904 0.18428 0.19458 0.19698 0.20098 0.20698 0.21032 0.21563 0.22174 0.22958 0.23267 0.23742 0.24134 0.24336 0.24813 0.25220 0.25715 0.26075 0.26963 0.27113 0.27399 0.27825 0.28363 0.28547 0.28674 0.29619 0.29967 0.30145 0.30636 0.31147 0.31608 0.32323 0.32783 0.34667 0.35249 0.35833 0.36154 0.37090 0.38113 0.39292 0.39713 0.40591 0.42654 0.43729 0.44614 0.45656 0.46948 0.49076 0.50080 0.50518 0.50878 0.52326 0.53553 0.54021 0.54477 0.56499 0.57005 0.57073 0.57795 0.58431 0.58946 0.60574 0.60983 0.61869 0.62886 0.64156 0.64999 0.67443 0.67699 0.69119 0.71336 0.71652 0.78169 0.93249 0.95177 0.95284 0.96903 0.97300 0.97597 0.98336 0.99012 1.00316 1.01153 1.02929 1.03163 1.05359 1.05687 1.06282 1.06954 1.07888 1.08593 1.08699 1.09488 1.10210 1.11108 1.11388 1.11711 1.12935 1.14063 1.14288 1.16376 1.18320 1.24171 1.25001 1.25676 1.26631 1.27592 1.28520 1.29147 1.30194 1.30401 1.31641 1.32482 1.33300 1.33906 1.35179 1.35631 1.36720 1.37285 1.38289 1.39185 1.40011 1.40577 1.41658 1.42015 1.42259 1.43892 1.45017 1.46594 1.47445 1.48077 1.49175 1.49360 1.52596 1.52751 1.53770 1.54746 1.58298 1.59394 1.59775 1.62340 1.62474 1.63362 1.64731 1.64930 1.66985 1.68095 1.70227 1.71981 1.72720 1.75133 1.75362 1.77312 1.79588 1.80800 1.81669 1.87280 1.90209 1.96563 2.01172 2.01710 2.02149 2.03445 2.03652 2.04750 2.05776 2.08349 2.11589 2.19456 2.22019 2.23767 2.24740 2.29192 2.31739 2.33144 2.33495 2.34965 2.37984 2.39470 2.39873 2.41215 2.45802 2.46747 2.57000 2.57363 2.59223 2.61925 2.62915 2.63797 2.69981 2.70815 2.72359 2.74670 2.75291 2.76831 2.78165 2.79623 2.82178 2.85243 2.88144 2.92416 3.07170 3.07987 3.08555 3.09785 3.10371 3.11048 3.11721 3.12293 3.13068 3.14285 3.15388 3.16495 3.17252 3.18196 3.19628 3.22610 3.24135 3.25320 3.29339 3.29928 3.30919 3.32124 3.32834 3.32985 3.33996 3.36214 3.47618 3.64185 3.66283 3.69524 3.70097 3.71371 3.72935 3.74554 3.74889 3.77350 3.79562 3.80589 3.81346 3.82499 3.82588 3.84095 3.88399 3.89907 3.90109 3.90821 3.91166 3.92665 3.92844 3.93929 3.94559 3.95554 3.97100 3.97565 4.08324 4.23591 4.25110 4.39142 4.63656 4.65395 4.99136 4.99828 5.00338 5.01942 5.02343 5.02693 5.04079 5.05401 5.07612 5.36804 5.38471 5.39773 5.39863 5.41211 5.44994 5.45902 5.48307 5.58048 5.63613 5.64559 5.65880 5.66736 5.66948 5.69507 5.70531 5.75013 5.82331 6.31940 6.32628 6.36015 6.41119 6.42488 6.44352 6.51091 6.61209 6.66320 14.54928 49.87622 49.88080 49.89416 49.89861 49.92711 49.93084 49.94109 49.94693 49.97437 66.82781 66.84025 66.85538 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.977402 -0.412337 -0.412327 -0.439200 -0.935998 0.599376 0.597055 0.316234 0.324678 0.431889 -0.780315 0.464442 -0.807120 0.413674 0.332436 0.414264 -0.755175 0.411504 -0.676285 0.351607 -0.776902 0.347791 -0.694650 0.394756 0.307156 -0.686951 0.381871 0.307657 -0.707565 0.388798 0.322234 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.977402 -0.412337 -0.412327 -0.439200 0.260434 0.016563 0.020818 -0.018992 -0.008444 0.002778 0.007262 0.002576 0.003468 0.00000 1.75246039e+00 1.60361501e+00 6.78982981e-01 1.21067560e+02 -1.43930819e+00 1.16370867e+02 4.00850907e-01 6.91304645e-01 1.10317916e+02 -9.6592 -6.6264 -0.0007 0.0005 0.0009 11.0704 25.7387 30.5671 34.0381 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5665 30.2344 33.7072 44.1417 50.9068 55.6147 62.0764 65.2788 67.9183 78.9762 93.4831 101.3878 137.0474 138.6150 169.9008 183.6049 197.0515 203.3083 221.9722 228.2263 237.9173 244.3002 250.6715 252.8911 266.0226 274.2627 280.3322 284.9459 317.3199 334.9990 342.7564 353.1217 375.3483 389.5830 413.7308 429.1298 453.6818 476.2777 483.3510 490.1645 501.3703 504.8806 516.8100 536.3286 627.2662 688.8056 717.7070 723.9952 737.3963 740.1046 788.1046 817.4146 825.4078 879.6083 911.5968 990.7609 1041.3443 1067.2974 1155.5492 1308.0457 1600.6481 1605.3207 1611.6164 1619.4941 1627.6494 1632.0489 1641.1192 1664.6785 1712.7905 2238.4845 2615.1872 3239.6210 3313.1679 3329.7689 3355.1049 3421.3968 3483.8345 3488.1122 3513.4230 3676.3172 3734.8461 3819.1478 3823.9476 3825.4731 3829.0853 3832.0327 3835.4200 6.0457 5.6583 5.3075 5.7324 7.6191 6.9196 7.0961 7.2227 5.6779 6.7058 8.5606 7.4755 6.6086 6.0818 2.9779 2.8181 5.2001 3.1913 3.8514 5.0723 2.3631 1.4866 1.8776 1.9512 2.0051 1.4983 5.4359 4.5666 1.2453 1.5214 1.2168 2.5509 4.5913 1.0999 1.0662 1.0736 1.0821 1.1726 1.5193 4.0367 1.7303 1.7913 2.4379 1.3380 1.0435 1.0565 1.0800 1.0521 5.2789 1.1452 1.0590 1.0420 1.0673 1.0669 7.7963 6.9567 3.8559 1.1850 1.0806 1.1593 1.0812 1.0752 1.0772 1.0742 1.0710 1.0729 1.0693 1.0690 1.0585 1.1373 1.0744 1.0679 1.0667 1.0659 1.0659 1.0683 1.0644 1.0625 1.0621 1.0560 1.0666 1.0661 1.0675 1.0675 1.0665 1.0671 1.0732 0.0021 0.0030 0.0036 0.0066 0.0116 0.0126 0.0161 0.0181 0.0154 0.0246 0.0441 0.0453 0.0731 0.0688 0.0506 0.0560 0.1190 0.0777 0.1118 0.1557 0.0788 0.0523 0.0695 0.0735 0.0836 0.0664 0.2517 0.2185 0.0739 0.1006 0.0842 0.1874 0.3811 0.0984 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0406926 6.257E-9 1.221E-5 0.2330756 0.259894 -1012.7807986 -1012.7798544 -1012.8654059 7.8279674,-11.2388978,3.4109305,-0.1702407,-10.3130815,-3.9660188 C01 [X(B1F3H18O9)] -0.8209773 2.3301742 -0.0009704 2.2509172 0.0598642 -0.025189 0.0300227 2.3939516 -0.0400105 -0.0691357 -0.0247093 2.4111981 -0.8080829 0.3445216 -0.0184216 0.3247346 -1.1083155 0.041551 -0.0121105 0.0551813 -0.6069561 -1.2448923 -0.2044598 0.0493873 -0.1801894 -0.6553026 0.0134995 0.0517376 0.0134266 -0.6098148 -0.7584335 -0.0972415 -0.0506898 -0.0899146 -1.0153737 -0.3841511 -0.0234719 -0.3753237 -1.1186344 -1.478439 0.214482 0.2800039 0.2572694 -1.3826856 0.3295675 0.2780692 0.3198009 -1.2233115 0.7541901 -0.6634732 0.140223 -0.6809315 1.4650359 -0.1433819 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.9969,-.0564;.7985,-3.1287,.0018;-1.3681,-2.3227,-.0077;.29,-1.1456,1.0614;.2615,-1.278,-1.3251;-.2284,-.3626,-1.4506;1.2405,-1.2234,-1.6284;-1.1064,-.2096,1.8595;4.697,.5356,-.395;-.5712,3.0851,.4937;2.6765,-1.2016,-2.1329;3.1698,-.4576,-1.7007;-.9815,.874,-1.663;-1.847,.751,-1.2047;2.6926,-1.0165,-3.0808;-.5504,1.6254,-1.1961;3.8964,.8291,-.8472;3.229,.979,-.1336;-1.8784,.3198,2.1221;-2.2211,-.0887,2.9271;.125,2.9108,-.1853;.3668,3.7659,-.5617;-1.7865,3.0701,1.7434;-1.8335,2.1105,1.9385;-2.6369,3.283,1.3385;-3.3144,.4862,-.2582;-2.9065,.3747,.6261;-3.643,-.3913,-.4913;1.9351,1.1962,1.0033;1.3272,1.8455,.5885;1.4309,.368,1.0186; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.9969,-.0564;.7985,-3.1287,.0018;-1.3681,-2.3227,-.0077;.29,-1.1456,1.0614;.2615,-1.278,-1.3251;-.2284,-.3626,-1.4506;1.2405,-1.2234,-1.6284;-1.1064,-.2096,1.8595;4.697,.5356,-.395;-.5712,3.0851,.4937;2.6765,-1.2016,-2.1329;3.1698,-.4576,-1.7007;-.9815,.874,-1.663;-1.847,.751,-1.2047;2.6926,-1.0165,-3.0808;-.5504,1.6254,-1.1961;3.8964,.8291,-.8472;3.229,.979,-.1336;-1.8784,.3198,2.1221;-2.2211,-.0887,2.9271;.125,2.9108,-.1853;.3668,3.7659,-.5617;-1.7865,3.0701,1.7434;-1.8335,2.1105,1.9385;-2.6369,3.283,1.3385;-3.3144,.4862,-.2582;-2.9064,.3747,.6261;-3.643,-.3913,-.4913;1.9351,1.1962,1.0033;1.3272,1.8455,.5885;1.4309,.368,1.0186; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1072.8552489018 31 31 31 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) -0.0324272551 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393158 0.000000 1.395819 2.311699 0.000000 1.437030 2.305204 2.297292 0.000000 1.483610 2.339752 2.341459 2.390324 0.000000 2.159151 3.288766 2.687556 2.681813 1.045836 0.000000 2.153525 2.546287 3.261897 2.853889 1.026382 1.711819 0.000000 2.839612 3.949812 2.831945 1.860933 3.626868 3.427980 4.324505 0.000000 5.357262 5.365025 6.716052 4.936553 4.881423 5.116736 4.069777 6.270389 0.000000 5.142173 6.381963 5.489084 4.354627 4.799746 3.972893 5.133060 3.606474 5.919753 0.000000 3.488681 3.434827 4.704477 3.987747 2.547682 3.099671 1.522192 5.588708 3.181318 5.985125 0.000000 3.898092 3.956824 5.190122 4.049164 3.045109 3.408796 2.077028 5.569783 2.241312 5.600128 0.991820 0.000000 3.429865 4.686383 3.620586 3.621888 2.508030 1.463316 3.055688 3.687556 5.828137 3.115831 4.231929 4.359821 0.000000 3.498330 4.848436 3.333186 3.646847 2.928677 1.979988 3.689231 3.295579 6.597434 3.155931 5.013589 5.184180 0.987094 0.000000 4.173926 4.189475 5.257341 4.790314 3.010229 3.408513 2.064196 6.284146 3.693255 6.344526 0.965876 1.563621 4.368451 5.220396 0.000000 3.835345 5.084876 4.203341 3.671622 3.017476 2.029840 3.392537 3.607335 5.418849 2.233042 4.391076 4.293413 0.984071 1.563915 4.587912 0.000000 4.887179 5.097247 6.192976 4.533006 4.228562 4.335697 3.446270 5.782114 0.965157 5.181402 2.695331 1.706425 4.945800 5.755045 3.137569 4.530928 0.000000 4.400468 4.774857 5.661299 3.818362 3.914087 3.935522 3.322558 4.917420 1.555600 4.389848 3.009579 2.126766 4.480880 5.192821 3.599443 3.978736 0.988474 0.000000 3.687541 4.853305 3.432117 2.824003 4.360694 3.994074 5.116251 0.972296 7.044098 3.465122 6.416195 6.379925 3.929257 3.354820 7.053461 3.805086 6.513441 5.622190 0.000000 4.174154 5.188153 3.785627 3.302030 5.065396 4.817621 5.832877 1.548158 7.699732 4.326172 7.129376 7.114340 4.850996 4.232791 7.816641 4.767530 7.246411 6.341214 0.965489 0.000000 4.911334 6.079908 5.445229 4.246956 4.343262 3.527163 4.518693 3.928725 5.156460 0.987994 5.216803 4.786867 2.748865 3.097175 5.513707 1.769194 4.358375 3.656483 4.006422 4.918130 0.000000 5.797278 6.931086 6.355133 5.173344 5.102416 4.264814 5.176289 4.882343 5.404863 1.567598 5.699007 5.195408 3.375460 3.795255 5.884469 2.413620 4.600445 4.017724 4.911168 5.807440 0.965019 0.000000 5.662501 6.938402 5.685392 4.748654 5.702281 4.940912 6.242289 3.351514 7.282346 1.743261 7.293252 6.990865 4.132156 3.751429 7.748338 3.500853 6.635428 5.749046 2.777752 3.401143 2.720158 3.230264 0.000000 4.916244 6.174807 4.863891 3.985137 5.149936 4.492016 5.769508 2.432698 7.111496 2.151848 6.919991 6.698687 3.901996 3.424600 7.447000 3.421574 6.498764 5.585981 1.800649 2.442131 2.997790 3.719225 0.980333 0.000000 6.059286 7.395907 5.903056 5.315682 6.024788 5.183633 6.644119 3.848673 8.021157 2.240497 7.771360 7.546329 4.189622 3.674626 8.149873 3.677709 7.313181 6.471806 3.157486 3.750285 3.176226 3.586959 0.965586 1.542724 0.000000 4.136980 5.481947 3.426503 4.170872 4.127652 3.415464 5.054418 3.137570 8.012735 3.852856 6.500285 6.709472 2.750728 1.766132 6.805137 3.133241 7.242928 6.563144 2.784918 3.416413 4.208726 4.939638 3.607987 3.107540 3.291025 0.000000 3.803929 5.137174 3.169240 3.566260 4.071145 3.468141 4.983351 2.258962 7.673407 3.580078 6.423850 6.559570 3.032330 2.148477 6.857590 3.230433 6.975360 6.211791 1.816008 2.445157 4.034846 4.860619 3.125374 2.426223 3.006436 0.980263 0.000000 3.994202 5.240608 3.023165 4.295187 4.089769 3.546860 5.082680 3.463235 8.391913 4.742491 6.579284 6.919658 3.171377 2.244856 6.872883 3.758719 7.645800 7.016438 3.232596 3.714699 5.019486 5.776332 4.519081 3.929030 4.226277 0.965579 1.542064 0.000000 3.886994 4.582575 4.931067 2.862487 3.787363 3.623842 3.641854 3.458287 3.165464 3.179435 4.016865 3.401687 3.964746 4.402003 4.706419 3.346455 2.721405 1.736122 4.069711 4.756578 2.762122 3.392907 4.231939 3.989069 5.036820 5.445407 4.925174 5.989068 0.000000 4.119797 5.036580 4.999390 3.201014 3.814972 3.384314 3.786897 3.429481 3.746847 2.269209 4.302510 3.733666 3.367934 3.806448 4.849722 2.599677 3.113716 2.211174 3.867277 4.669056 1.782992 2.435771 3.539568 3.447131 4.282824 4.910099 4.482014 5.556277 0.981428 0.000000 2.971380 3.696030 4.015830 1.895882 3.093479 3.063330 3.094437 2.734658 3.562890 3.415627 3.734598 3.331680 3.642330 3.979253 4.507124 3.226632 3.126122 2.221330 3.488788 4.145759 3.101804 3.895577 4.263634 3.813003 5.014622 4.915484 4.355048 5.347956 0.969768 1.542397 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.908,-1.7791,-.3312;-2.0711,-2.3513,-.8416;.0536,-2.7413,-.0184;-.3538,-.8873,-1.3124;-1.2468,-1.0247,.9006;-.4679,-.4791,1.3357;-2.1212,-.4873,.8923;1.4981,-.7755,-1.4568;-3.6515,2.7731,-1.0028;2.1167,2.338,.255;-3.4524,.2503,.9252;-3.3487,1.1429,.5053;.6428,.2119,1.9916;1.449,-.3272,1.8077;-3.7182,.4151,1.839;.8127,1.0798,1.5599;-3.0291,2.6235,-.2805;-2.1641,2.4209,-.7139;2.4637,-.704,-1.3677;2.8378,-1.2264,-2.0883;1.2294,2.5342,.6428;1.2989,3.3938,1.0758;3.5394,1.7197,-.5404;3.1987,.8668,-.8832;4.1813,1.4757,.1383;2.8501,-1.2892,1.3275;2.7848,-1.1778,.3558;2.6221,-2.2139,1.4862;-.6097,1.9636,-1.3374;.0367,2.2187,-.6444;-.5838,.9942,-1.3476; 0.5136381 0.3905092 0.2885134 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= 394 RedAO= T EigKep= 1.39D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04069258714 -1013.04069259 1 1.009736745939e+03 -4.546940817872e+03 1.451327447704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT134S Fri Sep 30 00:49:02 2022 -24.65974 -24.64977 -24.64833 -19.16023 -19.14129 -19.13424 -19.13207 -19.12789 -19.12717 -19.12615 -19.12419 -19.11964 -6.87143 -1.20998 -1.16715 -1.16389 -1.06091 -1.03370 -1.02627 -1.02552 -1.01827 -1.01269 -1.00831 -1.00452 -0.99883 -0.59586 -0.58410 -0.55406 -0.54643 -0.54283 -0.54178 -0.53820 -0.53420 -0.53100 -0.53037 -0.52421 -0.51201 -0.50092 -0.44313 -0.44195 -0.43405 -0.42622 -0.42386 -0.42236 -0.40585 -0.40156 -0.39924 -0.39465 -0.39219 -0.38361 -0.37840 -0.37362 -0.36687 -0.33772 -0.33638 -0.33343 -0.33116 -0.32628 -0.32560 -0.32395 -0.32018 -0.00568 0.01690 0.02468 0.03097 0.04989 0.06047 0.07115 0.07652 0.08487 0.09807 0.10167 0.10858 0.12118 0.12770 0.13314 0.14227 0.14515 0.14858 0.15198 0.15643 0.16222 0.16883 0.16910 0.17904 0.18428 0.19458 0.19698 0.20098 0.20698 0.21032 0.21563 0.22174 0.22958 0.23267 0.23742 0.24134 0.24336 0.24813 0.25220 0.25715 0.26075 0.26963 0.27113 0.27399 0.27825 0.28363 0.28547 0.28674 0.29619 0.29967 0.30145 0.30636 0.31147 0.31608 0.32323 0.32783 0.34667 0.35249 0.35833 0.36154 0.37090 0.38113 0.39292 0.39713 0.40591 0.42654 0.43729 0.44614 0.45656 0.46948 0.49076 0.50080 0.50518 0.50878 0.52326 0.53553 0.54021 0.54477 0.56499 0.57005 0.57073 0.57795 0.58431 0.58946 0.60574 0.60983 0.61869 0.62886 0.64156 0.64999 0.67443 0.67699 0.69119 0.71336 0.71652 0.78169 0.93249 0.95177 0.95284 0.96903 0.97300 0.97597 0.98336 0.99012 1.00316 1.01153 1.02929 1.03163 1.05359 1.05687 1.06282 1.06954 1.07888 1.08593 1.08699 1.09488 1.10210 1.11108 1.11388 1.11711 1.12935 1.14063 1.14288 1.16376 1.18320 1.24170 1.25001 1.25676 1.26631 1.27592 1.28520 1.29147 1.30194 1.30401 1.31641 1.32482 1.33300 1.33906 1.35179 1.35631 1.36720 1.37285 1.38289 1.39185 1.40011 1.40577 1.41658 1.42015 1.42259 1.43892 1.45017 1.46594 1.47445 1.48077 1.49175 1.49360 1.52596 1.52751 1.53770 1.54746 1.58298 1.59394 1.59775 1.62340 1.62474 1.63362 1.64731 1.64930 1.66985 1.68095 1.70227 1.71981 1.72720 1.75133 1.75362 1.77312 1.79588 1.80800 1.81669 1.87280 1.90209 1.96563 2.01172 2.01710 2.02149 2.03445 2.03652 2.04750 2.05776 2.08349 2.11589 2.19456 2.22019 2.23767 2.24740 2.29192 2.31739 2.33144 2.33495 2.34965 2.37984 2.39470 2.39873 2.41215 2.45802 2.46747 2.57000 2.57363 2.59223 2.61925 2.62915 2.63797 2.69981 2.70815 2.72359 2.74670 2.75291 2.76831 2.78165 2.79623 2.82178 2.85243 2.88144 2.92416 3.07170 3.07987 3.08555 3.09785 3.10371 3.11048 3.11721 3.12293 3.13068 3.14285 3.15388 3.16495 3.17252 3.18196 3.19628 3.22610 3.24135 3.25320 3.29339 3.29928 3.30919 3.32124 3.32834 3.32985 3.33996 3.36214 3.47618 3.64185 3.66283 3.69524 3.70097 3.71371 3.72935 3.74554 3.74889 3.77350 3.79562 3.80589 3.81345 3.82499 3.82588 3.84095 3.88399 3.89907 3.90109 3.90821 3.91166 3.92665 3.92844 3.93929 3.94559 3.95554 3.97100 3.97565 4.08324 4.23591 4.25110 4.39142 4.63656 4.65395 4.99136 4.99828 5.00338 5.01942 5.02343 5.02693 5.04079 5.05401 5.07611 5.36804 5.38471 5.39773 5.39863 5.41211 5.44994 5.45902 5.48307 5.58048 5.63613 5.64559 5.65880 5.66736 5.66948 5.69507 5.70531 5.75013 5.82331 6.31940 6.32628 6.36014 6.41118 6.42488 6.44351 6.51091 6.61209 6.66320 14.54928 49.87622 49.88080 49.89416 49.89861 49.92711 49.93084 49.94109 49.94693 49.97437 66.82781 66.84025 66.85538 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.977404 -0.412338 -0.412327 -0.439201 -0.935999 0.599377 0.597055 0.316234 0.324678 0.431889 -0.780317 0.464443 -0.807123 0.413675 0.332436 0.414265 -0.755174 0.411504 -0.676285 0.351607 -0.776903 0.347792 -0.694649 0.394755 0.307156 -0.686950 0.381870 0.307656 -0.707564 0.388797 0.322234 -0.00000 4.4543 4.0760 1.7258 6.2796 -69.6901 -89.2104 -81.9079 -14.3821 -7.0962 6.8309 10.5793 -8.9409 -1.6384 -14.3821 -7.0962 6.8309 8.2924 36.2622 -14.6743 43.7732 22.2208 4.1243 -14.3424 -10.8984 28.5581 41.7453 -2132.2743 -1579.6024 -660.4188 -180.4999 -34.4903 -16.5428 43.6276 -89.5343 44.3898 -639.5594 -398.9770 -344.7189 35.7100 79.6071 -65.5910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406926 RMSD=8.776e-09 Dipole=-0.8209765,2.3301771,-0.0009687 Quadrupole=7.8279736,-11.2388958,3.4109223,-0.1702375,-10.3130834,-3.9660161 PG=C01 [X(B1F3H18O9)] 0 -0.0116846483 -1.9969033088 -0.0563660264 0 0.7985176371 -3.1287486621 0.0018315493 0 -1.368077264 -2.3226898311 -0.0076542474 0 0.2900072797 -1.1456451634 1.0613986773 0 0.2614644979 -1.2779919329 -1.3250878532 0 -0.228440296 -0.3625606104 -1.4505953661 0 1.2404691002 -1.2233738909 -1.6284454808 0 -1.1063875179 -0.2096133916 1.8595193419 0 4.697003901 0.5356464996 -0.395034349 0 -0.5712149629 3.0850529888 0.493715113 0 2.6764609511 -1.2015509478 -2.132946047 0 3.1698423242 -0.4576396725 -1.700652548 0 -0.9814579761 0.8740231224 -1.6630072126 0 -1.8470143861 0.7510406479 -1.2047031243 0 2.6926369229 -1.0165466983 -3.0808002342 0 -0.5503576868 1.6253608679 -1.1960599173 0 3.8963847205 0.8290684573 -0.8471855875 0 3.22902062 0.9789976408 -0.133583631 0 -1.87844787 0.3198324453 2.1221403203 0 -2.2210722125 -0.088677037 2.9270614254 0 0.1249600377 2.9108351761 -0.1853428478 0 0.3668436729 3.7658912317 -0.5616846853 0 -1.7865160664 3.0701112131 1.7434265515 0 -1.8335326834 2.1105262424 1.9384644585 0 -2.6368636734 3.283022269 1.3385396946 0 -3.3144106772 0.4862122268 -0.2582162468 0 -2.9064504477 0.374683751 0.6261170584 0 -3.6430021415 -0.3912953753 -0.4913481117 0 1.9350515884 1.1962110735 1.0033337256 0 1.3271815021 1.8455309714 0.5885108572 0 1.4308685371 0.3679509828 1.0186228249 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.9969,-.0564;.7985,-3.1287,.0018;-1.3681,-2.3227,-.0077;.29,-1.1456,1.0614;.2615,-1.278,-1.3251;-.2284,-.3626,-1.4506;1.2405,-1.2234,-1.6284;-1.1064,-.2096,1.8595;4.697,.5356,-.395;-.5712,3.0851,.4937;2.6765,-1.2016,-2.1329;3.1698,-.4576,-1.7007;-.9815,.874,-1.663;-1.847,.751,-1.2047;2.6926,-1.0165,-3.0808;-.5504,1.6254,-1.1961;3.8964,.8291,-.8472;3.229,.979,-.1336;-1.8784,.3198,2.1221;-2.2211,-.0887,2.9271;.125,2.9108,-.1853;.3668,3.7659,-.5617;-1.7865,3.0701,1.7434;-1.8335,2.1105,1.9385;-2.6369,3.283,1.3385;-3.3144,.4862,-.2582;-2.9064,.3747,.6261;-3.643,-.3913,-.4913;1.9351,1.1962,1.0033;1.3272,1.8455,.5885;1.4309,.368,1.0186; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1072.8552489018 31 31 31 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) -0.0324272551 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393158 0.000000 1.395819 2.311699 0.000000 1.437030 2.305204 2.297292 0.000000 1.483610 2.339752 2.341459 2.390324 0.000000 2.159151 3.288766 2.687556 2.681813 1.045836 0.000000 2.153525 2.546287 3.261897 2.853889 1.026382 1.711819 0.000000 2.839612 3.949812 2.831945 1.860933 3.626868 3.427980 4.324505 0.000000 5.357262 5.365025 6.716052 4.936553 4.881423 5.116736 4.069777 6.270389 0.000000 5.142173 6.381963 5.489084 4.354627 4.799746 3.972893 5.133060 3.606474 5.919753 0.000000 3.488681 3.434827 4.704477 3.987747 2.547682 3.099671 1.522192 5.588708 3.181318 5.985125 0.000000 3.898092 3.956824 5.190122 4.049164 3.045109 3.408796 2.077028 5.569783 2.241312 5.600128 0.991820 0.000000 3.429865 4.686383 3.620586 3.621888 2.508030 1.463316 3.055688 3.687556 5.828137 3.115831 4.231929 4.359821 0.000000 3.498330 4.848436 3.333186 3.646847 2.928677 1.979988 3.689231 3.295579 6.597434 3.155931 5.013589 5.184180 0.987094 0.000000 4.173926 4.189475 5.257341 4.790314 3.010229 3.408513 2.064196 6.284146 3.693255 6.344526 0.965876 1.563621 4.368451 5.220396 0.000000 3.835345 5.084876 4.203341 3.671622 3.017476 2.029840 3.392537 3.607335 5.418849 2.233042 4.391076 4.293413 0.984071 1.563915 4.587912 0.000000 4.887179 5.097247 6.192976 4.533006 4.228562 4.335697 3.446270 5.782114 0.965157 5.181402 2.695331 1.706425 4.945800 5.755045 3.137569 4.530928 0.000000 4.400468 4.774857 5.661299 3.818362 3.914087 3.935522 3.322558 4.917420 1.555600 4.389848 3.009579 2.126766 4.480880 5.192821 3.599443 3.978736 0.988474 0.000000 3.687541 4.853305 3.432117 2.824003 4.360694 3.994074 5.116251 0.972296 7.044098 3.465122 6.416195 6.379925 3.929257 3.354820 7.053461 3.805086 6.513441 5.622190 0.000000 4.174154 5.188153 3.785627 3.302030 5.065396 4.817621 5.832877 1.548158 7.699732 4.326172 7.129376 7.114340 4.850996 4.232791 7.816641 4.767530 7.246411 6.341214 0.965489 0.000000 4.911334 6.079908 5.445229 4.246956 4.343262 3.527163 4.518693 3.928725 5.156460 0.987994 5.216803 4.786867 2.748865 3.097175 5.513707 1.769194 4.358375 3.656483 4.006422 4.918130 0.000000 5.797278 6.931086 6.355133 5.173344 5.102416 4.264814 5.176289 4.882343 5.404863 1.567598 5.699007 5.195408 3.375460 3.795255 5.884469 2.413620 4.600445 4.017724 4.911168 5.807440 0.965019 0.000000 5.662501 6.938402 5.685392 4.748654 5.702281 4.940912 6.242289 3.351514 7.282346 1.743261 7.293252 6.990865 4.132156 3.751429 7.748338 3.500853 6.635428 5.749046 2.777752 3.401143 2.720158 3.230264 0.000000 4.916244 6.174807 4.863891 3.985137 5.149936 4.492016 5.769508 2.432698 7.111496 2.151848 6.919991 6.698687 3.901996 3.424600 7.447000 3.421574 6.498764 5.585981 1.800649 2.442131 2.997790 3.719225 0.980333 0.000000 6.059286 7.395907 5.903056 5.315682 6.024788 5.183633 6.644119 3.848673 8.021157 2.240497 7.771360 7.546329 4.189622 3.674626 8.149873 3.677709 7.313181 6.471806 3.157486 3.750285 3.176226 3.586959 0.965586 1.542724 0.000000 4.136980 5.481947 3.426503 4.170872 4.127652 3.415464 5.054418 3.137570 8.012735 3.852856 6.500285 6.709472 2.750728 1.766132 6.805137 3.133241 7.242928 6.563144 2.784918 3.416413 4.208726 4.939638 3.607987 3.107540 3.291025 0.000000 3.803929 5.137174 3.169240 3.566260 4.071145 3.468141 4.983351 2.258962 7.673407 3.580078 6.423850 6.559570 3.032330 2.148477 6.857590 3.230433 6.975360 6.211791 1.816008 2.445157 4.034846 4.860619 3.125374 2.426223 3.006436 0.980263 0.000000 3.994202 5.240608 3.023165 4.295187 4.089769 3.546860 5.082680 3.463235 8.391913 4.742491 6.579284 6.919658 3.171377 2.244856 6.872883 3.758719 7.645800 7.016438 3.232596 3.714699 5.019486 5.776332 4.519081 3.929030 4.226277 0.965579 1.542064 0.000000 3.886994 4.582575 4.931067 2.862487 3.787363 3.623842 3.641854 3.458287 3.165464 3.179435 4.016865 3.401687 3.964746 4.402003 4.706419 3.346455 2.721405 1.736122 4.069711 4.756578 2.762122 3.392907 4.231939 3.989069 5.036820 5.445407 4.925174 5.989068 0.000000 4.119797 5.036580 4.999390 3.201014 3.814972 3.384314 3.786897 3.429481 3.746847 2.269209 4.302510 3.733666 3.367934 3.806448 4.849722 2.599677 3.113716 2.211174 3.867277 4.669056 1.782992 2.435771 3.539568 3.447131 4.282824 4.910099 4.482014 5.556277 0.981428 0.000000 2.971380 3.696030 4.015830 1.895882 3.093479 3.063330 3.094437 2.734658 3.562890 3.415627 3.734598 3.331680 3.642330 3.979253 4.507124 3.226632 3.126122 2.221330 3.488788 4.145759 3.101804 3.895577 4.263634 3.813003 5.014622 4.915484 4.355048 5.347956 0.969768 1.542397 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.908,-1.7791,-.3312;-2.0711,-2.3513,-.8416;.0536,-2.7413,-.0184;-.3538,-.8873,-1.3124;-1.2468,-1.0247,.9006;-.4679,-.4791,1.3357;-2.1212,-.4873,.8923;1.4981,-.7755,-1.4568;-3.6515,2.7731,-1.0028;2.1167,2.338,.255;-3.4524,.2503,.9252;-3.3487,1.1429,.5053;.6428,.2119,1.9916;1.449,-.3272,1.8077;-3.7182,.4151,1.839;.8127,1.0798,1.5599;-3.0291,2.6235,-.2805;-2.1641,2.4209,-.7139;2.4637,-.704,-1.3677;2.8378,-1.2264,-2.0883;1.2294,2.5342,.6428;1.2989,3.3938,1.0758;3.5394,1.7197,-.5404;3.1987,.8668,-.8832;4.1813,1.4757,.1383;2.8501,-1.2892,1.3275;2.7848,-1.1778,.3558;2.6221,-2.2139,1.4862;-.6097,1.9636,-1.3374;.0367,2.2187,-.6444;-.5838,.9942,-1.3476; 0.5136381 0.3905092 0.2885134 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= 394 RedAO= T EigKep= 1.39D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04069258714 -1013.04069259 1 1.009736745939e+03 -4.546940817872e+03 1.451327447704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7615 159.74 0.0484 0.000 61 62 0.67137 61 64 0.11875 -1012.75546392 2 Singlet-A 7.8208 158.53 0.0330 0.000 59 62 -0.27841 59 63 -0.10257 60 62 0.60250 60 63 0.13464 3 Singlet-A 7.8956 157.03 0.0178 0.000 58 62 -0.33491 58 63 -0.12984 59 62 0.52242 60 62 0.22704 4 Singlet-A 7.9668 155.63 0.0489 0.000 57 62 0.14550 58 62 0.53690 58 63 -0.11668 59 62 0.26237 59 63 -0.15077 60 62 0.16126 60 63 -0.13364 5 Singlet-A 8.0436 154.14 0.0292 0.000 54 62 0.24181 55 62 0.10732 56 62 0.18005 57 62 0.57035 58 62 -0.11663 58 63 0.10497 6 Singlet-A 8.0954 153.15 0.0902 0.000 54 62 0.32226 54 63 0.12212 56 62 0.50355 57 62 -0.29651 7 Singlet-A 8.1545 152.04 0.1306 0.000 54 62 0.46644 54 63 0.12470 55 62 0.23543 56 62 -0.40367 57 62 -0.11296 8 Singlet-A 8.2229 150.78 0.0335 0.000 54 62 -0.23674 55 62 0.58410 55 63 -0.25130 57 63 0.11434 9 Singlet-A 8.5153 145.60 0.0138 0.000 61 62 0.14377 61 63 0.65317 61 64 -0.10312 10 Singlet-A 8.6120 143.97 0.0238 0.000 58 62 0.19394 58 63 0.33374 59 62 0.17691 59 63 0.29506 60 63 0.41046 61 63 0.14538 11 Singlet-A 8.6675 143.05 0.0145 0.000 57 62 0.11093 58 63 -0.23358 59 63 -0.33662 60 62 -0.17101 60 63 0.48193 12 Singlet-A 8.7334 141.97 0.0071 0.000 57 63 -0.12711 58 63 0.41118 59 62 0.15973 59 63 -0.40704 60 64 -0.12531 61 64 -0.13893 13 Singlet-A 8.7583 141.56 0.0060 0.000 59 63 -0.10019 61 62 -0.10472 61 63 0.11353 61 64 0.63418 14 Singlet-A 8.7865 141.11 0.0088 0.000 53 62 -0.15535 55 62 -0.22377 55 63 -0.27531 56 63 -0.18877 57 63 0.44952 58 63 0.12831 59 64 -0.11411 15 Singlet-A 8.8410 140.24 0.0007 0.000 55 63 0.21279 58 64 -0.10106 59 63 -0.11622 60 63 0.11293 60 64 0.55080 60 65 -0.15869 60 66 0.11939 16 Singlet-A 8.8563 140.00 0.0294 0.000 55 62 0.12062 55 63 0.37319 57 63 0.21754 58 64 0.25626 59 64 -0.28165 59 66 -0.12107 60 64 -0.13549 60 65 -0.11181 17 Singlet-A 8.8954 139.38 0.0025 0.000 55 63 0.30634 56 63 -0.19031 57 63 0.29769 58 63 0.11981 58 64 -0.12424 59 64 0.38059 60 64 -0.17563 18 Singlet-A 8.9158 139.06 0.0009 0.000 56 63 0.56483 57 63 0.24874 57 64 0.12759 60 64 0.11741 60 65 0.14234 19 Singlet-A 8.9338 138.78 0.0057 0.000 58 64 0.17524 60 65 0.12061 61 65 0.61842 20 Singlet-A 8.9646 138.30 0.0103 0.000 53 62 -0.14072 56 63 -0.17592 57 64 0.10602 59 64 -0.11597 59 65 -0.21621 60 64 0.16227 60 65 0.49066 61 65 -0.22675 PT6396.400S Fri Sep 30 01:02:23 2022 -24.65974 -24.64977 -24.64833 -19.16023 -19.14129 -19.13424 -19.13207 -19.12789 -19.12717 -19.12615 -19.12419 -19.11964 -6.87143 -1.20998 -1.16715 -1.16389 -1.06091 -1.03370 -1.02627 -1.02552 -1.01827 -1.01269 -1.00831 -1.00452 -0.99883 -0.59586 -0.58410 -0.55406 -0.54643 -0.54283 -0.54178 -0.53820 -0.53420 -0.53100 -0.53037 -0.52421 -0.51201 -0.50092 -0.44313 -0.44195 -0.43405 -0.42622 -0.42386 -0.42236 -0.40585 -0.40156 -0.39924 -0.39465 -0.39219 -0.38361 -0.37840 -0.37362 -0.36687 -0.33772 -0.33638 -0.33343 -0.33116 -0.32628 -0.32560 -0.32395 -0.32018 -0.00568 0.01690 0.02468 0.03097 0.04989 0.06047 0.07115 0.07652 0.08487 0.09807 0.10167 0.10858 0.12118 0.12770 0.13314 0.14227 0.14515 0.14858 0.15198 0.15643 0.16222 0.16883 0.16910 0.17904 0.18428 0.19458 0.19698 0.20098 0.20698 0.21032 0.21563 0.22174 0.22958 0.23267 0.23742 0.24134 0.24336 0.24813 0.25220 0.25715 0.26075 0.26963 0.27113 0.27399 0.27825 0.28363 0.28547 0.28674 0.29619 0.29967 0.30145 0.30636 0.31147 0.31608 0.32323 0.32783 0.34667 0.35249 0.35833 0.36154 0.37090 0.38113 0.39292 0.39713 0.40591 0.42654 0.43729 0.44614 0.45656 0.46948 0.49076 0.50080 0.50518 0.50878 0.52326 0.53553 0.54021 0.54477 0.56499 0.57005 0.57073 0.57795 0.58431 0.58946 0.60574 0.60983 0.61869 0.62886 0.64156 0.64999 0.67443 0.67699 0.69119 0.71336 0.71652 0.78169 0.93249 0.95177 0.95284 0.96903 0.97300 0.97597 0.98336 0.99012 1.00316 1.01153 1.02929 1.03163 1.05359 1.05687 1.06282 1.06954 1.07888 1.08593 1.08699 1.09488 1.10210 1.11108 1.11388 1.11711 1.12935 1.14063 1.14288 1.16376 1.18320 1.24170 1.25001 1.25676 1.26631 1.27592 1.28520 1.29147 1.30194 1.30401 1.31641 1.32482 1.33300 1.33906 1.35179 1.35631 1.36720 1.37285 1.38289 1.39185 1.40011 1.40577 1.41658 1.42015 1.42259 1.43892 1.45017 1.46594 1.47445 1.48077 1.49175 1.49360 1.52596 1.52751 1.53770 1.54746 1.58298 1.59394 1.59775 1.62340 1.62474 1.63362 1.64731 1.64930 1.66985 1.68095 1.70227 1.71981 1.72720 1.75133 1.75362 1.77312 1.79588 1.80800 1.81669 1.87280 1.90209 1.96563 2.01172 2.01710 2.02149 2.03445 2.03652 2.04750 2.05776 2.08349 2.11589 2.19456 2.22019 2.23767 2.24740 2.29192 2.31739 2.33144 2.33495 2.34965 2.37984 2.39470 2.39873 2.41215 2.45802 2.46747 2.57000 2.57363 2.59223 2.61925 2.62915 2.63797 2.69981 2.70815 2.72359 2.74670 2.75291 2.76831 2.78165 2.79623 2.82178 2.85243 2.88144 2.92416 3.07170 3.07987 3.08555 3.09785 3.10371 3.11048 3.11721 3.12293 3.13068 3.14285 3.15388 3.16495 3.17252 3.18196 3.19628 3.22610 3.24135 3.25320 3.29339 3.29928 3.30919 3.32124 3.32834 3.32985 3.33996 3.36214 3.47618 3.64185 3.66283 3.69524 3.70097 3.71371 3.72935 3.74554 3.74889 3.77350 3.79562 3.80589 3.81345 3.82499 3.82588 3.84095 3.88399 3.89907 3.90109 3.90821 3.91166 3.92665 3.92844 3.93929 3.94559 3.95554 3.97100 3.97565 4.08324 4.23591 4.25110 4.39142 4.63656 4.65395 4.99136 4.99828 5.00338 5.01942 5.02343 5.02693 5.04079 5.05401 5.07611 5.36804 5.38471 5.39773 5.39863 5.41211 5.44994 5.45902 5.48307 5.58048 5.63613 5.64559 5.65880 5.66736 5.66948 5.69507 5.70531 5.75013 5.82331 6.31940 6.32628 6.36014 6.41118 6.42488 6.44351 6.51091 6.61209 6.66320 14.54928 49.87622 49.88080 49.89416 49.89861 49.92711 49.93084 49.94109 49.94693 49.97437 66.82781 66.84025 66.85538 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.977404 -0.412338 -0.412327 -0.439201 -0.935999 0.599377 0.597055 0.316234 0.324678 0.431889 -0.780317 0.464443 -0.807123 0.413675 0.332436 0.414265 -0.755174 0.411504 -0.676285 0.351607 -0.776903 0.347792 -0.694649 0.394755 0.307156 -0.686950 0.381870 0.307656 -0.707564 0.388797 0.322234 0.00000 4.4543 4.0760 1.7258 6.2796 -69.6901 -89.2104 -81.9079 -14.3821 -7.0962 6.8309 10.5793 -8.9409 -1.6384 -14.3821 -7.0962 6.8309 8.2924 36.2622 -14.6743 43.7732 22.2208 4.1243 -14.3424 -10.8984 28.5581 41.7453 -2132.2743 -1579.6024 -660.4188 -180.4999 -34.4903 -16.5428 43.6276 -89.5343 44.3898 -639.5594 -398.9770 -344.7189 35.7100 79.6071 -65.5910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406926 RMSD=8.776e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0116846483 -1.9969033088 -0.0563660264 0 0.7985176371 -3.1287486621 0.0018315493 0 -1.368077264 -2.3226898311 -0.0076542474 0 0.2900072797 -1.1456451634 1.0613986773 0 0.2614644979 -1.2779919329 -1.3250878532 0 -0.228440296 -0.3625606104 -1.4505953661 0 1.2404691002 -1.2233738909 -1.6284454808 0 -1.1063875179 -0.2096133916 1.8595193419 0 4.697003901 0.5356464996 -0.395034349 0 -0.5712149629 3.0850529888 0.493715113 0 2.6764609511 -1.2015509478 -2.132946047 0 3.1698423242 -0.4576396725 -1.700652548 0 -0.9814579761 0.8740231224 -1.6630072126 0 -1.8470143861 0.7510406479 -1.2047031243 0 2.6926369229 -1.0165466983 -3.0808002342 0 -0.5503576868 1.6253608679 -1.1960599173 0 3.8963847205 0.8290684573 -0.8471855875 0 3.22902062 0.9789976408 -0.133583631 0 -1.87844787 0.3198324453 2.1221403203 0 -2.2210722125 -0.088677037 2.9270614254 0 0.1249600377 2.9108351761 -0.1853428478 0 0.3668436729 3.7658912317 -0.5616846853 0 -1.7865160664 3.0701112131 1.7434265515 0 -1.8335326834 2.1105262424 1.9384644585 0 -2.6368636734 3.283022269 1.3385396946 0 -3.3144106772 0.4862122268 -0.2582162468 0 -2.9064504477 0.374683751 0.6261170584 0 -3.6430021415 -0.3912953753 -0.4913481117 0 1.9350515884 1.1962110735 1.0033337256 0 1.3271815021 1.8455309714 0.5885108572 0 1.4308685371 0.3679509828 1.0186228249 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0117,-1.9969,-.0564;.7985,-3.1287,.0018;-1.3681,-2.3227,-.0077;.29,-1.1456,1.0614;.2615,-1.278,-1.3251;-.2284,-.3626,-1.4506;1.2405,-1.2234,-1.6284;-1.1064,-.2096,1.8595;4.697,.5356,-.395;-.5712,3.0851,.4937;2.6765,-1.2016,-2.1329;3.1698,-.4576,-1.7007;-.9815,.874,-1.663;-1.847,.751,-1.2047;2.6926,-1.0165,-3.0808;-.5504,1.6254,-1.1961;3.8964,.8291,-.8472;3.229,.979,-.1336;-1.8784,.3198,2.1221;-2.2211,-.0887,2.9271;.125,2.9108,-.1853;.3668,3.7659,-.5617;-1.7865,3.0701,1.7434;-1.8335,2.1105,1.9385;-2.6369,3.283,1.3385;-3.3144,.4862,-.2582;-2.9064,.3747,.6261;-3.643,-.3913,-.4913;1.9351,1.1962,1.0033;1.3272,1.8455,.5885;1.4309,.368,1.0186; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 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 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 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 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 747 A 669 A 669 952 747 61 61 1072.8552489018 31 31 31 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) -0.0324272551 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393158 0.000000 1.395819 2.311699 0.000000 1.437030 2.305204 2.297292 0.000000 1.483610 2.339752 2.341459 2.390324 0.000000 2.159151 3.288766 2.687556 2.681813 1.045836 0.000000 2.153525 2.546287 3.261897 2.853889 1.026382 1.711819 0.000000 2.839612 3.949812 2.831945 1.860933 3.626868 3.427980 4.324505 0.000000 5.357262 5.365025 6.716052 4.936553 4.881423 5.116736 4.069777 6.270389 0.000000 5.142173 6.381963 5.489084 4.354627 4.799746 3.972893 5.133060 3.606474 5.919753 0.000000 3.488681 3.434827 4.704477 3.987747 2.547682 3.099671 1.522192 5.588708 3.181318 5.985125 0.000000 3.898092 3.956824 5.190122 4.049164 3.045109 3.408796 2.077028 5.569783 2.241312 5.600128 0.991820 0.000000 3.429865 4.686383 3.620586 3.621888 2.508030 1.463316 3.055688 3.687556 5.828137 3.115831 4.231929 4.359821 0.000000 3.498330 4.848436 3.333186 3.646847 2.928677 1.979988 3.689231 3.295579 6.597434 3.155931 5.013589 5.184180 0.987094 0.000000 4.173926 4.189475 5.257341 4.790314 3.010229 3.408513 2.064196 6.284146 3.693255 6.344526 0.965876 1.563621 4.368451 5.220396 0.000000 3.835345 5.084876 4.203341 3.671622 3.017476 2.029840 3.392537 3.607335 5.418849 2.233042 4.391076 4.293413 0.984071 1.563915 4.587912 0.000000 4.887179 5.097247 6.192976 4.533006 4.228562 4.335697 3.446270 5.782114 0.965157 5.181402 2.695331 1.706425 4.945800 5.755045 3.137569 4.530928 0.000000 4.400468 4.774857 5.661299 3.818362 3.914087 3.935522 3.322558 4.917420 1.555600 4.389848 3.009579 2.126766 4.480880 5.192821 3.599443 3.978736 0.988474 0.000000 3.687541 4.853305 3.432117 2.824003 4.360694 3.994074 5.116251 0.972296 7.044098 3.465122 6.416195 6.379925 3.929257 3.354820 7.053461 3.805086 6.513441 5.622190 0.000000 4.174154 5.188153 3.785627 3.302030 5.065396 4.817621 5.832877 1.548158 7.699732 4.326172 7.129376 7.114340 4.850996 4.232791 7.816641 4.767530 7.246411 6.341214 0.965489 0.000000 4.911334 6.079908 5.445229 4.246956 4.343262 3.527163 4.518693 3.928725 5.156460 0.987994 5.216803 4.786867 2.748865 3.097175 5.513707 1.769194 4.358375 3.656483 4.006422 4.918130 0.000000 5.797278 6.931086 6.355133 5.173344 5.102416 4.264814 5.176289 4.882343 5.404863 1.567598 5.699007 5.195408 3.375460 3.795255 5.884469 2.413620 4.600445 4.017724 4.911168 5.807440 0.965019 0.000000 5.662501 6.938402 5.685392 4.748654 5.702281 4.940912 6.242289 3.351514 7.282346 1.743261 7.293252 6.990865 4.132156 3.751429 7.748338 3.500853 6.635428 5.749046 2.777752 3.401143 2.720158 3.230264 0.000000 4.916244 6.174807 4.863891 3.985137 5.149936 4.492016 5.769508 2.432698 7.111496 2.151848 6.919991 6.698687 3.901996 3.424600 7.447000 3.421574 6.498764 5.585981 1.800649 2.442131 2.997790 3.719225 0.980333 0.000000 6.059286 7.395907 5.903056 5.315682 6.024788 5.183633 6.644119 3.848673 8.021157 2.240497 7.771360 7.546329 4.189622 3.674626 8.149873 3.677709 7.313181 6.471806 3.157486 3.750285 3.176226 3.586959 0.965586 1.542724 0.000000 4.136980 5.481947 3.426503 4.170872 4.127652 3.415464 5.054418 3.137570 8.012735 3.852856 6.500285 6.709472 2.750728 1.766132 6.805137 3.133241 7.242928 6.563144 2.784918 3.416413 4.208726 4.939638 3.607987 3.107540 3.291025 0.000000 3.803929 5.137174 3.169240 3.566260 4.071145 3.468141 4.983351 2.258962 7.673407 3.580078 6.423850 6.559570 3.032330 2.148477 6.857590 3.230433 6.975360 6.211791 1.816008 2.445157 4.034846 4.860619 3.125374 2.426223 3.006436 0.980263 0.000000 3.994202 5.240608 3.023165 4.295187 4.089769 3.546860 5.082680 3.463235 8.391913 4.742491 6.579284 6.919658 3.171377 2.244856 6.872883 3.758719 7.645800 7.016438 3.232596 3.714699 5.019486 5.776332 4.519081 3.929030 4.226277 0.965579 1.542064 0.000000 3.886994 4.582575 4.931067 2.862487 3.787363 3.623842 3.641854 3.458287 3.165464 3.179435 4.016865 3.401687 3.964746 4.402003 4.706419 3.346455 2.721405 1.736122 4.069711 4.756578 2.762122 3.392907 4.231939 3.989069 5.036820 5.445407 4.925174 5.989068 0.000000 4.119797 5.036580 4.999390 3.201014 3.814972 3.384314 3.786897 3.429481 3.746847 2.269209 4.302510 3.733666 3.367934 3.806448 4.849722 2.599677 3.113716 2.211174 3.867277 4.669056 1.782992 2.435771 3.539568 3.447131 4.282824 4.910099 4.482014 5.556277 0.981428 0.000000 2.971380 3.696030 4.015830 1.895882 3.093479 3.063330 3.094437 2.734658 3.562890 3.415627 3.734598 3.331680 3.642330 3.979253 4.507124 3.226632 3.126122 2.221330 3.488788 4.145759 3.101804 3.895577 4.263634 3.813003 5.014622 4.915484 4.355048 5.347956 0.969768 1.542397 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.908,-1.7791,-.3312;-2.0711,-2.3513,-.8416;.0536,-2.7413,-.0184;-.3538,-.8873,-1.3124;-1.2468,-1.0247,.9006;-.4679,-.4791,1.3357;-2.1212,-.4873,.8923;1.4981,-.7755,-1.4568;-3.6515,2.7731,-1.0028;2.1167,2.338,.255;-3.4524,.2503,.9252;-3.3487,1.1429,.5053;.6428,.2119,1.9916;1.449,-.3272,1.8077;-3.7182,.4151,1.839;.8127,1.0798,1.5599;-3.0291,2.6235,-.2805;-2.1641,2.4209,-.7139;2.4637,-.704,-1.3677;2.8378,-1.2264,-2.0883;1.2294,2.5342,.6428;1.2989,3.3938,1.0758;3.5394,1.7197,-.5404;3.1987,.8668,-.8832;4.1813,1.4757,.1383;2.8501,-1.2892,1.3275;2.7848,-1.1778,.3558;2.6221,-2.2139,1.4862;-.6097,1.9636,-1.3374;.0367,2.2187,-.6444;-.5838,.9942,-1.3476; 0.5136381 0.3905092 0.2885134 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= 669 RedAO= T EigKep= 3.90D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04771561876 -1013.08676717006 -0.039051551305 -1013.08694004812 -0.000172878057 -1013.08709653565 -0.000156487537 -1013.08710672066 -0.000010185004 -1013.08710764254 -0.000000921882 -1013.08710767842 -0.000000035879 -1013.08710768947 -0.000000011049 -1013.08710768955 -0.000000000084 -1013.08710768955 -0.000000000002 -1013.08710769 10 1.009609147901e+03 -4.547236334324e+03 1.451704147093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3259.100S Fri Sep 30 01:09:12 2022 -24.65775 -24.64777 -24.64623 -19.15810 -19.14096 -19.13384 -19.13174 -19.12777 -19.12692 -19.12580 -19.12395 -19.11955 -6.86087 -1.20608 -1.16409 -1.16051 -1.05866 -1.03278 -1.02537 -1.02440 -1.01712 -1.01159 -1.00723 -1.00337 -0.99774 -0.59235 -0.58186 -0.55234 -0.54505 -0.54159 -0.54009 -0.53707 -0.53310 -0.52984 -0.52915 -0.52233 -0.50911 -0.49806 -0.44237 -0.44156 -0.43334 -0.42592 -0.42282 -0.42144 -0.40576 -0.40088 -0.39858 -0.39432 -0.39169 -0.38352 -0.37765 -0.37358 -0.36641 -0.33795 -0.33634 -0.33358 -0.33119 -0.32650 -0.32577 -0.32411 -0.32042 -0.00622 0.01615 0.02407 0.02999 0.04855 0.05890 0.06931 0.07474 0.08255 0.09609 0.09945 0.10682 0.11954 0.12519 0.13107 0.13993 0.14285 0.14663 0.14995 0.15443 0.15995 0.16636 0.16697 0.17613 0.18237 0.19000 0.19272 0.19720 0.20102 0.20561 0.20952 0.21828 0.22457 0.22723 0.22862 0.23602 0.23936 0.24103 0.24946 0.25181 0.25554 0.26339 0.26586 0.26672 0.27138 0.27583 0.27905 0.28199 0.28515 0.28803 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1.22765 1.24084 1.25210 1.25372 1.26414 1.26904 1.28313 1.29589 1.29845 1.31558 1.32035 1.32551 1.33097 1.34600 1.34951 1.36128 1.36547 1.37141 1.37720 1.39865 1.39906 1.40452 1.40717 1.42146 1.43136 1.43489 1.44816 1.45560 1.46651 1.47400 1.47603 1.49001 1.49600 1.51160 1.51670 1.53358 1.53826 1.55261 1.55878 1.56223 1.56806 1.57062 1.58234 1.59421 1.59974 1.60490 1.60929 1.62342 1.64546 1.65271 1.66475 1.67754 1.69062 1.69862 1.70251 1.71957 1.72634 1.74863 1.76532 1.77539 1.79323 1.80767 1.83351 1.84198 1.84869 1.86046 1.88830 1.91107 1.91767 1.93051 1.98109 2.00374 2.01427 2.05949 2.06580 2.08126 2.11651 2.13050 2.14207 2.19326 2.19629 2.24314 2.25311 2.26652 2.27253 2.29851 2.30506 2.32020 2.32494 2.34760 2.37559 2.38094 2.40174 2.53685 2.57422 2.62525 2.64219 2.69691 2.71207 2.72068 2.74064 2.74772 2.75902 2.76624 2.79245 2.80807 2.81712 2.83063 2.83568 2.84100 2.85674 2.89121 2.90946 2.93220 2.96393 2.98777 3.01607 3.07787 3.11561 3.12098 3.15283 3.16419 3.16703 3.19106 3.20964 3.21747 3.22542 3.24342 3.25553 3.26842 3.29855 3.30452 3.31780 3.32012 3.33712 3.35324 3.36284 3.36907 3.37865 3.38980 3.39786 3.40164 3.41997 3.42959 3.43521 3.44575 3.45034 3.46808 3.47087 3.48212 3.49874 3.50297 3.51599 3.52481 3.53237 3.54973 3.56194 3.56606 3.58418 3.59561 3.60582 3.61257 3.65198 3.67675 3.73687 3.77127 3.79221 3.80800 3.81755 3.83540 3.86841 3.87777 3.95299 3.99125 4.01442 4.02162 4.02793 4.03313 4.05031 4.07908 4.09154 4.11786 4.14424 4.15737 4.16452 4.18285 4.19635 4.21412 4.22270 4.23415 4.24178 4.27137 4.29820 4.31138 4.31419 4.33536 4.34629 4.35935 4.37060 4.39169 4.41804 4.43766 4.62399 4.62947 4.64010 4.64038 4.64467 4.64834 4.66021 4.66216 4.66707 4.67548 4.69400 4.71157 4.73134 4.74804 4.75980 4.78395 4.79151 4.80216 4.80939 4.82846 4.83757 4.85231 4.86275 4.87262 4.89185 4.89923 4.91115 4.92471 4.96085 4.96577 4.97277 5.00016 5.01412 5.03965 5.04113 5.06008 5.06805 5.07708 5.10155 5.12414 5.14710 5.15277 5.15373 5.16187 5.17983 5.18559 5.19878 5.20309 5.22195 5.23880 5.25969 5.26489 5.27137 5.28544 5.29084 5.29634 5.31199 5.31960 5.33350 5.34342 5.34690 5.35512 5.36071 5.36787 5.39112 5.39599 5.40450 5.41560 5.42090 5.42503 5.43715 5.44573 5.46999 5.47691 5.49601 5.50954 5.51239 5.52140 5.55582 5.56121 5.57240 5.57931 5.58421 5.58979 5.59404 5.59731 5.60013 5.61438 5.61953 5.64163 5.65255 5.67148 5.69661 5.70898 5.71831 5.72671 5.74097 5.77194 5.78399 5.79324 5.80829 5.81357 5.83076 5.87711 5.88566 5.90253 5.92751 5.94767 5.97965 6.09309 6.38571 6.45659 6.48304 6.49805 6.53333 6.62872 6.63942 6.64583 6.65012 6.66671 6.68719 6.71764 6.73007 6.74414 6.75503 6.82356 6.86332 6.89560 6.91783 6.93095 6.94139 6.94841 6.96349 6.98050 6.98747 6.99272 6.99399 7.00569 7.02046 7.03585 7.04619 7.05219 7.06496 7.07992 7.10457 7.11990 7.15799 7.17141 7.17910 7.22899 7.35047 7.37268 7.39283 7.44546 7.47148 7.66029 8.03222 8.05416 14.37122 14.38174 14.38263 14.38447 14.39086 14.39302 14.39785 14.40515 14.40761 14.41133 14.41739 14.42425 14.42812 14.43773 14.44196 14.44635 14.45184 14.45461 14.46060 14.46157 14.46778 14.47777 14.49679 14.50076 14.51023 14.52278 14.61773 14.66994 14.67433 14.67633 14.67730 14.68477 14.68618 14.69884 14.70082 14.78505 14.92081 15.03947 15.04983 15.05450 15.05800 15.07002 15.07739 15.08160 15.08989 15.99913 19.32535 19.34076 19.35993 19.36189 19.37006 19.38873 19.40884 19.42785 19.45621 19.47410 19.48999 19.56467 19.57360 19.61541 19.62811 50.01487 50.01797 50.02472 50.03045 50.04657 50.06633 50.06859 50.09191 50.13300 66.98558 67.06706 67.07744 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 31 B F F F O H 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 1.235196 -0.447754 -0.434487 -0.439014 -1.296984 0.765888 0.711207 0.329501 0.300944 0.486911 -0.845777 0.530093 -0.956429 0.475375 0.308569 0.462792 -0.837292 0.511431 -0.654262 0.303513 -0.783333 0.305995 -0.750374 0.449616 0.288575 -0.723610 0.440295 0.279030 -0.806902 0.447500 0.343788 -0.00000 4.3737 4.2087 1.7728 6.3234 -68.9039 -88.4044 -81.0080 -13.9613 -7.0274 6.5544 10.5349 -8.9656 -1.5692 -13.9613 -7.0274 6.5544 7.9972 38.1861 -13.8280 42.8462 22.9101 4.5735 -13.4914 -10.5284 28.1443 40.3745 -2117.4679 -1569.9427 -653.7216 -173.8907 -33.6281 -16.1058 43.0020 -87.2312 42.6548 -633.2620 -395.8245 -342.1440 33.6294 76.0525 -64.9525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0871077 RMSD=2.308e-09 Dipole=-0.7748526,2.3638802,-0.0294145 Quadrupole=7.641788,-11.0613196,3.4195316,-0.2929734,-10.1039845,-3.7360831 PG=C01 [X(B1F3H18O9)] 0 -0.0116846483 -1.9969033088 -0.0563660264 0 0.7985176371 -3.1287486621 0.0018315493 0 -1.368077264 -2.3226898311 -0.0076542474 0 0.2900072797 -1.1456451634 1.0613986773 0 0.2614644979 -1.2779919329 -1.3250878532 0 -0.228440296 -0.3625606104 -1.4505953661 0 1.2404691002 -1.2233738909 -1.6284454808 0 -1.1063875179 -0.2096133916 1.8595193419 0 4.697003901 0.5356464996 -0.395034349 0 -0.5712149629 3.0850529888 0.493715113 0 2.6764609511 -1.2015509478 -2.132946047 0 3.1698423242 -0.4576396725 -1.700652548 0 -0.9814579761 0.8740231224 -1.6630072126 0 -1.8470143861 0.7510406479 -1.2047031243 0 2.6926369229 -1.0165466983 -3.0808002342 0 -0.5503576868 1.6253608679 -1.1960599173 0 3.8963847205 0.8290684573 -0.8471855875 0 3.22902062 0.9789976408 -0.133583631 0 -1.87844787 0.3198324453 2.1221403203 0 -2.2210722125 -0.088677037 2.9270614254 0 0.1249600377 2.9108351761 -0.1853428478 0 0.3668436729 3.7658912317 -0.5616846853 0 -1.7865160664 3.0701112131 1.7434265515 0 -1.8335326834 2.1105262424 1.9384644585 0 -2.6368636734 3.283022269 1.3385396946 0 -3.3144106772 0.4862122268 -0.2582162468 0 -2.9064504477 0.374683751 0.6261170584 0 -3.6430021415 -0.3912953753 -0.4913481117 0 1.9350515884 1.1962110735 1.0033337256 0 1.3271815021 1.8455309714 0.5885108572 0 1.4308685371 0.3679509828 1.0186228249