Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 9Agua-BF3 CONF134 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:-.077,-2.016,-.008;.6888,-3.1719,.0117;-1.4312,-2.3129,.0645;.2746,-1.204,1.0957;.1825,-1.3001,-1.2835;-.3248,-.3715,-1.4442;1.1714,-1.2411,-1.584;-1.2516,-.0557,1.8971;3.289,.9525,-.0892;-.5025,2.9358,.5329;2.5663,-1.2159,-2.063;3.0811,-.5006,-1.5977;-1.0151,.808,-1.676;-1.9022,.687,-1.2546;2.9707,-2.0445,-1.7821;-.5761,1.5233,-1.1578;3.9027,.6895,-.8172;3.9035,1.4397,-1.4202;-2.0637,.4364,2.0735;-2.4721,-.0027,2.8281;.1793,2.6952,-.1448;.4106,3.515,-.5939;-1.6988,3.1495,1.7013;-1.8463,2.2164,1.9513;-2.4802,3.3818,1.1882;-3.3588,.3986,-.3876;-2.9888,.3834,.5168;-3.5516,-.5247,-.5805;2.167,1.3219,1.1346;1.4923,1.8708,.6818;1.721,.4806,1.2803; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212140/Gau-10225.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212140/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #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 CONF134 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 9 10 10 11 11 12 13 13 14 16 17 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 24 27 22 30 24 25 27 28 30 31 1.3866 1.3883 1.4146 1.4855 1.0703 1.0352 1.3862 1.4751 0.9658 0.9878 1.7009 0.991 1.6858 0.9965 0.9639 1.6433 0.9896 0.9863 1.7194 1.7234 0.9626 0.9639 1.7974 1.8116 0.9629 1.757 0.9772 0.9632 0.9773 0.9627 0.9806 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 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 31 111.0793 109.2793 108.5093 108.9302 108.56 110.4804 117.6638 116.3315 111.0808 110.4356 106.7068 105.3244 105.7332 107.9097 105.3007 103.43 104.7566 105.5016 105.4946 112.9805 104.9237 123.7567 116.2981 91.8528 105.3967 106.1131 107.8385 114.2092 106.5591 116.0647 99.4022 103.7134 104.1302 98.5392 103.2686 104.2572 104.0798 102.9799 103.8951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 21 11 13 13 19 19 21 5 5 17 21 11 13 13 19 19 21 6 7 9 10 12 14 16 24 27 30 6 7 9 10 12 14 16 24 27 30 13 11 29 23 17 26 21 23 26 29 13 11 29 23 17 26 21 23 26 29 8 21 1 1 4 1 4 9 1 1 8 21 1 1 4 1 4 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.7396 176.2934 173.2241 179.0635 174.8216 175.9253 174.1106 175.2028 173.8645 181.8316 181.4462 180.1959 180.3921 180.6211 177.1054 181.7405 170.5757 187.6155 181.0402 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 12 12 18 18 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 9 31 9 31 9 31 -178.9242 -43.4806 60.2458 -164.3106 -59.1413 76.3022 -80.9406 33.3862 58.8001 173.127 -34.4082 78.0413 -172.9556 -60.5061 11.5411 -98.063 -103.1784 147.2175 -113.0931 130.4917 0.5749 -1.8367 -118.2519 111.8313 66.7507 -39.5613 -45.7814 -152.0933 -77.6136 30.0992 32.1717 139.8845 29.2634 134.0608 160.7342 -94.4684 -76.3391 28.4584 -41.4297 63.3003 -157.6977 -52.9677 72.3189 177.0489 52.467 -54.0287 174.3469 67.8512 -59.1038 -165.5995 -179.8744 73.7837 68.3843 -37.9576 -59.9099 -166.2518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1072.1159546031 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= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 39 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00163 0.00219 0.00279 0.00342 0.00396 0.00468 0.00550 0.00583 0.00734 0.00871 0.01179 0.01186 0.01357 0.01685 0.01870 0.02057 0.02214 0.02374 0.02494 0.02918 0.03109 0.03327 0.03843 0.04046 0.04166 0.04344 0.04517 0.04775 0.04799 0.05092 0.05282 0.05569 0.05807 0.05970 0.06280 0.06365 0.06546 0.06627 0.06957 0.07279 0.07501 0.07724 0.07954 0.08177 0.08464 0.08569 0.09158 0.09394 0.09942 0.10366 0.10526 0.10992 0.11376 0.11920 0.12135 0.13154 0.13463 0.14073 0.14345 0.20546 0.24160 0.25073 0.30252 0.35049 0.36383 0.39194 0.40483 0.44683 0.46543 0.46786 0.47712 0.47999 0.49186 0.49414 0.50359 0.50718 0.51728 0.53970 0.54590 0.54694 0.54773 0.54872 0.54894 0.54924 0.55325 1.54115 -5.35358944e-06 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 2.63410 2.63744 2.71594 2.80134 1.97857 1.93984 2.75762 2.87441 1.83740 1.86752 3.28632 1.86751 3.28873 1.87391 1.82534 3.22634 1.86539 1.86022 3.33352 3.33630 1.82392 1.82458 3.40155 3.42741 1.82362 3.37695 1.85262 1.82462 1.85248 1.82466 1.85395 1.83266 1.95521 1.90237 1.89710 1.89108 1.89887 1.91920 2.03014 2.03579 1.94574 1.92368 1.90805 1.84818 1.85658 1.92150 1.83598 1.75526 1.84125 1.93508 1.85086 2.08088 1.81911 2.11025 2.08810 1.48317 1.81128 1.86320 1.84210 2.09698 1.66426 2.14784 1.75965 1.90176 1.83168 1.72329 1.86755 1.83031 1.86373 1.84911 1.82259 3.15513 3.17509 3.04189 2.95568 3.07383 3.07334 3.06188 3.08323 3.06135 3.05459 3.19792 3.20684 3.10611 3.11181 3.19157 3.09082 3.21816 3.06088 3.32685 3.18286 -3.06032 -0.70675 1.08946 -2.84016 -0.97910 1.37446 -1.29609 0.74357 1.12637 -3.11716 -0.54337 1.44148 -2.96241 -0.97756 -0.00051 -1.92847 -2.05576 2.29946 -1.96029 2.24892 -0.09337 -0.00138 -2.07536 1.86553 1.05719 -0.82740 -0.95725 -2.84184 -1.42664 0.49939 0.58171 2.50774 0.40624 2.35945 2.77713 -1.55285 -1.38748 0.56573 -0.73583 1.16204 -2.81234 -0.91447 1.33149 -3.05383 0.86064 -1.03873 3.11357 1.21420 -0.83900 -2.73838 -3.05921 1.28461 1.38530 -0.55407 -0.90904 -2.84841 0.00001 0.00004 -0.00004 0.00007 0.00006 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00004 0.00005 0.00003 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00005 -0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00004 0.00002 0.00001 -0.00006 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00007 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 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0.00001 -0.00007 -0.00005 -0.00025 -0.00029 -0.00036 -0.00040 -0.00017 -0.00046 -0.00008 -0.00037 -0.00013 -0.00042 0.00019 0.00011 0.00009 0.00001 0.00014 0.00006 0.00016 0.00026 0.00032 0.00042 0.00028 0.00038 0.00003 0.00007 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00009 -0.00000 -0.00004 0.00003 -0.00003 -0.00007 -0.00007 -0.00011 -0.00018 0.00002 0.00005 0.00002 -0.00002 0.00008 -0.00022 0.00014 -0.00001 -0.00000 0.00009 -0.00020 0.00002 0.00010 -0.00006 -0.00005 0.00009 0.00001 0.00005 0.00002 0.00006 -0.00002 0.00003 -0.00040 -0.00048 -0.00038 -0.00046 0.00012 0.00005 0.00010 0.00003 0.00011 0.00009 0.00027 0.00025 -0.00005 -0.00014 -0.00001 -0.00011 -0.00019 -0.00006 -0.00001 0.00001 -0.00007 -0.00005 -0.00025 -0.00029 -0.00036 -0.00040 -0.00017 -0.00046 -0.00008 -0.00037 -0.00013 -0.00042 0.00019 0.00011 0.00009 0.00001 0.00014 0.00006 0.00016 0.00026 0.00032 0.00042 0.00028 0.00038 0.00003 0.00007 -0.00003 0.00001 0.00000 0.00004 2.63413 2.63746 2.71592 2.80134 1.97859 1.93985 2.75762 2.87438 1.83740 1.86752 3.28642 1.86750 3.28891 1.87392 1.82534 3.22641 1.86540 1.86022 3.33362 3.33633 1.82392 1.82458 3.40154 3.42741 1.82362 3.37706 1.85262 1.82462 1.85248 1.82466 1.85395 1.83266 1.95520 1.90235 1.89708 1.89111 1.89888 1.91921 2.03020 2.03570 1.94578 1.92355 1.90801 1.84820 1.85655 1.92158 1.83591 1.75538 1.84123 1.93496 1.85086 2.08086 1.81918 2.11031 2.08817 1.48297 1.81139 1.86317 1.84215 2.09709 1.66415 2.14775 1.75975 1.90149 1.83165 1.72328 1.86746 1.83031 1.86368 1.84914 1.82256 3.15507 3.17502 3.04178 2.95550 3.07385 3.07339 3.06190 3.08321 3.06143 3.05437 3.19806 3.20683 3.10611 3.11189 3.19136 3.09084 3.21826 3.06082 3.32680 3.18296 -3.06031 -0.70670 1.08948 -2.84009 -0.97912 1.37449 -1.29649 0.74309 1.12599 -3.11762 -0.54324 1.44153 -2.96231 -0.97753 -0.00039 -1.92839 -2.05549 2.29970 -1.96034 2.24878 -0.09338 -0.00148 -2.07555 1.86547 1.05718 -0.82739 -0.95732 -2.84189 -1.42689 0.49909 0.58135 2.50733 0.40607 2.35900 2.77704 -1.55322 -1.38761 0.56531 -0.73564 1.16215 -2.81225 -0.91446 1.33163 -3.05377 0.86081 -1.03846 3.11389 1.21462 -0.83872 -2.73799 -3.05918 1.28468 1.38527 -0.55406 -0.90904 -2.84837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000023 0.000803 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.032953e-07 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 9 10 10 11 11 12 13 13 14 16 17 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 24 27 22 30 24 25 27 28 30 31 1.3939 1.3957 1.4372 1.4824 1.047 1.0265 1.4593 1.5211 0.9723 0.9882 1.739 0.9882 1.7403 0.9916 0.9659 1.7073 0.9871 0.9844 1.764 1.7655 0.9652 0.9655 1.8 1.8137 0.965 1.787 0.9804 0.9655 0.9803 0.9656 0.9811 0.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 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 31 112.0254 108.9975 108.6956 108.3511 108.7971 109.9623 116.3182 116.642 111.4826 110.2189 109.3233 105.893 106.3745 110.0938 105.1939 100.569 105.4957 110.872 106.0462 119.2254 104.2272 120.9084 119.6396 84.9794 103.7788 106.7536 105.5445 120.1482 95.355 123.0619 100.8205 108.963 104.9477 98.7373 107.0029 104.869 106.7838 105.9463 104.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 21 11 13 13 19 19 21 5 5 17 21 11 13 13 19 19 6 7 9 10 12 14 16 24 27 30 6 7 9 10 12 14 16 24 27 13 11 29 23 17 26 21 23 26 29 13 11 29 23 17 26 21 23 26 8 21 1 1 4 1 4 9 1 1 8 21 1 1 4 1 4 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9193 174.2877 169.3478 176.1177 176.0892 175.4329 176.6561 175.4026 175.0148 183.2275 183.7387 177.9668 178.2934 182.8633 177.0908 184.387 175.3755 190.6143 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 12 12 18 18 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 9 31 9 31 9 -175.3434 -40.494 62.4216 -162.729 -56.0985 78.7509 -74.2605 42.6034 64.5361 -178.6 -31.1327 82.5909 -169.7337 -56.0102 -0.029 -110.4934 -117.7864 131.7491 -112.3161 128.8536 -5.3499 -0.079 -118.9093 106.8872 60.5727 -47.4064 -54.8465 -162.8256 -81.7406 28.6128 33.3293 143.6828 23.2759 135.1867 159.1177 -88.9716 -79.4965 32.4142 -42.1601 66.5799 -161.1352 -52.3952 76.2885 -174.9715 49.3113 -59.5146 178.3944 69.5684 -48.0714 -156.8973 -175.2796 73.6025 79.3719 -31.7459 -52.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0322819934 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:-.077,-2.016,-.008;.6888,-3.1719,.0117;-1.4312,-2.3129,.0645;.2746,-1.204,1.0957;.1825,-1.3001,-1.2835;-.3248,-.3715,-1.4442;1.1714,-1.2411,-1.584;-1.2516,-.0557,1.8971;3.289,.9525,-.0892;-.5025,2.9358,.5329;2.5663,-1.2159,-2.063;3.0811,-.5006,-1.5977;-1.0151,.808,-1.676;-1.9022,.687,-1.2546;2.9707,-2.0445,-1.7822;-.5761,1.5233,-1.1578;3.9027,.6894,-.8171;3.9035,1.4397,-1.4202;-2.0637,.4364,2.0735;-2.4721,-.0027,2.8281;.1793,2.6952,-.1448;.4106,3.515,-.5939;-1.6988,3.1495,1.7013;-1.8463,2.2164,1.9513;-2.4802,3.3818,1.1882;-3.3588,.3986,-.3876;-2.9888,.3834,.5168;-3.5516,-.5247,-.5805;2.167,1.3219,1.1346;1.4923,1.8708,.6818;1.721,.4806,1.2803; 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3.325519 0.000000 3.809118 5.144851 3.178423 3.571421 4.071818 3.466381 4.980070 2.258705 6.245800 3.602896 6.413011 6.572723 3.029702 2.144318 6.983762 3.233503 7.039138 7.418975 1.813709 2.440053 4.058632 4.876093 3.145158 2.440941 3.036439 0.980288 0.000000 4.000177 5.248586 3.030696 4.300145 4.095247 3.548416 5.087909 3.463387 7.063428 4.762687 6.574692 6.947709 3.170406 2.245048 7.100765 3.762908 7.729401 8.101414 3.232826 3.714979 5.040001 5.785804 4.539715 3.943305 4.262249 0.965568 1.542422 0.000000 3.890707 4.580203 4.936279 2.861670 3.800581 3.649791 3.645420 3.440460 1.739043 3.163990 4.019599 3.395984 3.999672 4.427068 4.584140 3.380272 2.723835 3.169325 4.048128 4.726661 2.765185 3.411365 4.191710 3.952778 5.012920 5.460847 4.932388 6.003935 0.000000 4.117367 5.025719 5.006217 3.203980 3.809177 3.392374 3.763459 3.428915 2.229817 2.261974 4.259124 3.714936 3.393442 3.830700 4.970637 2.626637 3.163907 3.375619 3.866024 4.662649 1.787004 2.450759 3.518898 3.432366 4.277411 4.936144 4.503939 5.579955 0.981068 0.000000 2.976983 3.698382 4.019700 1.894316 3.109115 3.088727 3.102420 2.712459 2.211669 3.398216 3.750622 3.321692 3.670353 3.997635 4.235072 3.252134 3.101352 3.711372 3.463910 4.114474 3.099152 3.903975 4.224817 3.775947 4.991951 4.923962 4.356109 5.356601 0.969800 1.541782 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:-.9196,-1.763,-.3226;-2.1022,-2.3122,-.8152;.0359,-2.7415,-.0443;-.3756,-.8658,-1.3049;-1.2231,-1.0231,.9256;-.428,-.497,1.3584;-2.0883,-.4709,.9346;1.4732,-.7526,-1.4729;-2.1879,2.413,-.7382;2.1099,2.3323,.283;-3.3916,.3056,1.0451;-3.3411,1.1382,.5089;.6997,.1663,2.0048;1.4989,-.3723,1.7915;-4.1076,-.215,.6585;.8607,1.0432,1.5877;-3.1117,2.5542,-.4169;-3.0708,3.3335,.1511;2.4401,-.6825,-1.3992;2.8014,-1.1867,-2.1391;1.2299,2.5191,.6919;1.3122,3.3606,1.157;3.5137,1.7357,-.5551;3.1725,.8852,-.9033;4.1847,1.4881,.0936;2.8805,-1.3364,1.2686;2.7965,-1.2045,.3009;2.6495,-2.2627,1.4134;-.6018,1.9869,-1.3101;.0305,2.2336,-.6017;-.577,1.0176,-1.3293; 0.5151828 0.3897558 0.2889727 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= 1.36D-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 2.35310238e+00 1.83012421e+00 5.43462045e-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 0.001426252 0.005349925 -0.006157513 0.006257952 -0.008106486 -0.000014198 -0.009705935 -0.001422006 0.000340363 0.001463829 0.007463574 0.006681279 0.000480244 0.000310940 -0.001606308 0.001666474 -0.003788106 0.001681377 -0.003593773 -0.000734474 0.002064785 0.004425762 -0.003259634 -0.001953307 -0.000784402 0.000482137 0.001459274 -0.000034454 0.000347059 0.000228528 0.001455345 0.000373217 -0.002159894 0.000138251 -0.000482784 -0.000004822 -0.001478989 0.001983939 -0.001875009 -0.000094117 0.000491970 -0.000076213 0.001183538 -0.002316136 0.000022616 0.000521177 0.001063732 0.000408447 0.002125352 -0.000802965 -0.000165317 0.001063956 0.002561223 -0.001899182 -0.001402523 0.002196236 -0.000532517 -0.001095137 -0.000467846 0.001885561 0.001105151 -0.000952871 -0.000247904 0.000940756 0.002163810 -0.001412344 0.001003530 0.001610131 0.001069992 -0.000616082 -0.003081487 0.000878466 -0.002573988 0.001675344 -0.000951452 -0.001182227 0.002179921 -0.001404361 0.001191814 0.000380600 0.003151528 -0.001250539 -0.003002950 -0.001088513 0.002461484 0.000911251 0.001764116 -0.002366477 0.001530316 -0.001093087 -0.002732225 -0.004657583 0.001005608 0.009705935 0.002582309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04076647437 -1013.04076677425 -0.000000299881 -1013.04076677467 -0.000000000416 -1013.04076677742 -0.000000002755 -1013.04076677749 -0.000000000062 -1013.04076678 5 1.009739402455e+03 -4.547470304462e+03 1.451463908194e+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) PT34057.800S Fri Sep 30 00:21:24 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 0.993517 -0.419840 -0.431430 -0.446259 -0.999018 0.610985 0.605228 0.308100 0.427816 0.460102 -0.786363 0.481114 -0.826876 0.427145 0.321895 0.424409 -0.756679 0.315232 -0.646931 0.347491 -0.780619 0.335967 -0.690234 0.392478 0.305664 -0.687382 0.394709 0.305481 -0.662513 0.374706 0.302105 -0.00000 -24.65974 -24.64988 -24.64843 -19.15989 -19.14138 -19.13421 -19.13211 -19.12790 -19.12714 -19.12608 -19.12418 -19.11970 -6.87136 -1.20999 -1.16711 -1.16400 -1.06082 -1.03380 -1.02634 -1.02557 -1.01828 -1.01271 -1.00831 -1.00448 -0.99892 -0.59597 -0.58378 -0.55433 -0.54693 -0.54256 -0.54135 -0.53833 -0.53440 -0.53155 -0.53080 -0.52372 -0.51195 -0.50085 -0.44297 -0.44119 -0.43364 -0.42654 -0.42357 -0.42226 -0.40621 -0.40184 -0.39896 -0.39486 -0.39106 -0.38405 -0.37858 -0.37461 -0.36835 -0.33791 -0.33688 -0.33323 -0.33075 -0.32689 -0.32548 -0.32384 -0.31882 -0.00584 0.01532 0.02431 0.03201 0.05080 0.05812 0.07198 0.07738 0.08607 0.09847 0.10402 0.11133 0.12125 0.12817 0.13411 0.13866 0.14255 0.14861 0.15309 0.15621 0.16367 0.16683 0.17149 0.17736 0.18458 0.19314 0.19589 0.20236 0.20453 0.21263 0.21686 0.22167 0.22295 0.23267 0.23599 0.24211 0.24654 0.24982 0.25400 0.25746 0.26160 0.26305 0.27004 0.27552 0.27835 0.28565 0.28835 0.28974 0.29749 0.29779 0.30103 0.30491 0.31120 0.31459 0.31885 0.32047 0.34270 0.34824 0.35608 0.36426 0.37090 0.37988 0.38893 0.40121 0.41349 0.42665 0.43858 0.44973 0.45622 0.46857 0.48640 0.49670 0.51437 0.51918 0.53220 0.53549 0.54249 0.55071 0.56255 0.56781 0.57509 0.58140 0.59160 0.59420 0.60184 0.61094 0.62120 0.63093 0.64517 0.65370 0.67556 0.67609 0.68586 0.71019 0.71338 0.78437 0.93203 0.94321 0.95708 0.96650 0.97136 0.97372 0.97842 0.99284 1.01024 1.01228 1.02252 1.03666 1.04221 1.05488 1.06431 1.06796 1.07791 1.08257 1.08799 1.09108 1.09856 1.11287 1.11663 1.12022 1.12772 1.13691 1.14308 1.16212 1.18798 1.24214 1.24414 1.25472 1.26808 1.27272 1.27779 1.29433 1.30154 1.30700 1.32002 1.32319 1.33751 1.33947 1.34773 1.35566 1.36173 1.36881 1.38875 1.39262 1.39987 1.40372 1.41359 1.41929 1.43126 1.44021 1.44733 1.45022 1.47223 1.47737 1.49910 1.50507 1.53100 1.53739 1.55522 1.56071 1.57879 1.59131 1.60187 1.61318 1.62502 1.63436 1.64001 1.65307 1.66938 1.67571 1.69863 1.70108 1.72896 1.74070 1.75488 1.76426 1.78851 1.80624 1.83865 1.86541 1.92033 1.96932 2.01284 2.02035 2.02735 2.03148 2.03619 2.04683 2.05794 2.08300 2.11791 2.19667 2.21750 2.24089 2.25118 2.29517 2.31836 2.33125 2.33750 2.35322 2.38055 2.39610 2.39732 2.41125 2.46064 2.46569 2.57177 2.59175 2.59421 2.61580 2.63167 2.63738 2.69905 2.70984 2.72447 2.74655 2.75846 2.76962 2.78220 2.79502 2.82046 2.85565 2.87343 2.92426 3.06867 3.07889 3.08157 3.09467 3.10528 3.11528 3.11907 3.12978 3.13573 3.14517 3.15618 3.16123 3.17050 3.18444 3.19610 3.21282 3.25055 3.25748 3.29160 3.29825 3.31170 3.32507 3.32653 3.32927 3.33828 3.35716 3.47487 3.61774 3.68113 3.69557 3.70393 3.71794 3.72670 3.73385 3.74881 3.77342 3.79820 3.80470 3.81791 3.82386 3.83189 3.84263 3.88328 3.89056 3.89918 3.90797 3.90879 3.92752 3.93291 3.93777 3.94587 3.95714 3.97096 3.97540 4.08293 4.23556 4.25153 4.39001 4.63675 4.65449 4.98699 4.99898 5.00865 5.01542 5.02114 5.02752 5.04172 5.05523 5.07726 5.35595 5.39027 5.39740 5.40278 5.41243 5.45283 5.45923 5.48484 5.57871 5.63658 5.64534 5.66069 5.66496 5.67390 5.69647 5.70439 5.74996 5.82772 6.32153 6.32651 6.36030 6.41179 6.42520 6.44370 6.51048 6.61280 6.66524 14.55028 49.88016 49.88284 49.89399 49.89987 49.92699 49.93121 49.94024 49.94846 49.97504 66.82815 66.84178 66.85569 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 0.979835 -0.409467 -0.413117 -0.436564 -0.939912 0.592619 0.601958 0.316194 0.425028 0.432583 -0.771907 0.460941 -0.806711 0.414070 0.324707 0.413866 -0.759469 0.321750 -0.675547 0.351244 -0.774912 0.347665 -0.696801 0.395301 0.307876 -0.688036 0.382482 0.307983 -0.710170 0.386755 0.319756 -0.00000 1.99472767e+00 1.55813909e+00 6.57498579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0701 3.9604 1.6712 6.6471 -71.9856 -80.3392 -91.8625 -7.9223 -7.6240 14.0720 9.4101 1.0566 -10.4667 -7.9223 -7.6240 14.0720 15.5272 76.2857 -29.7383 27.6915 -16.3958 5.4937 25.2012 -20.8906 55.0237 18.7037 -2112.2482 -1392.5088 -696.0502 43.8974 -57.2232 -115.4850 126.6749 -41.1451 53.4247 -637.1767 -544.0436 -364.2672 119.0584 -8.4691 -20.0578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0407668 5.55E-9 3.597E-5 3.4936232,-0.831616,-2.6620072,0.4761312,-13.8266997,-5.472032 C01 [X(B1F3H18O9)] -0.9957432 2.4180201 0.0267325 0.000021109 0.000000197 0.000064050 -0.000008290 -0.000009687 -0.000001005 -0.000049446 -0.000001706 -0.000007948 -0.000025953 -0.000042210 -0.000025639 -0.000010179 0.000055685 -0.000060756 -0.000076694 0.000041439 -0.000023566 0.000067745 -0.000077748 0.000027205 0.000021626 0.000023959 0.000016969 0.000026881 0.000011023 0.000004975 0.000028697 0.000090588 -0.000059521 -0.000011612 -0.000023690 -0.000042837 -0.000025428 0.000044236 -0.000014616 0.000085175 -0.000004226 -0.000055883 0.000012928 -0.000003006 0.000036696 -0.000019342 -0.000047441 0.000007733 -0.000018020 0.000010919 0.000016751 0.000020697 -0.000024188 0.000051437 -0.000016604 -0.000033431 -0.000010716 -0.000014271 -0.000034736 0.000005954 0.000002869 0.000009006 -0.000009354 -0.000044166 -0.000050878 -0.000028718 0.000030250 0.000024991 0.000035400 0.000027963 0.000014801 0.000092097 -0.000050593 -0.000028878 0.000009335 0.000030371 -0.000012591 -0.000053735 -0.000064385 0.000041624 0.000001071 0.000032547 0.000049073 0.000019541 0.000006535 0.000007809 -0.000023856 0.000040260 0.000003054 0.000025247 0.000026032 -0.000020139 0.000009445 -0.000046705 -0.000013849 -0.000005758 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:-.053,-2.0075,.0001;.7594,-3.1374,.0807;-1.4092,-2.3333,.0509;.245,-1.1373,1.1043;.2239,-1.3136,-1.2803;-.2699,-.4027,-1.4308;1.2066,-1.2612,-1.5723;-1.146,-.1661,1.8666;3.2439,.8821,-.0293;-.5634,3.0806,.4088;2.631,-1.2135,-2.1038;3.1699,-.5649,-1.5821;-1.0221,.8237,-1.6749;-1.887,.7167,-1.2113;3.0506,-2.0733,-1.9712;-.5831,1.5841,-1.2298;3.9743,.6059,-.635;4.1837,1.3882,-1.16;-1.9133,.3781,2.1124;-2.2581,-.001,2.9308;.1305,2.8793,-.2654;.3673,3.7181,-.6799;-1.7722,3.1146,1.6603;-1.8369,2.1613,1.8797;-2.6251,3.338,1.2668;-3.3558,.4777,-.2641;-2.9481,.3883,.6229;-3.6871,-.4045,-.4746;1.9007,1.1956,1.0299;1.3172,1.8336,.5662;1.3862,.374,1.058; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 9Agua-BF3 CONF134 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:-.053,-2.0075,.0001;.7594,-3.1374,.0807;-1.4092,-2.3333,.0509;.245,-1.1373,1.1043;.2239,-1.3136,-1.2803;-.2699,-.4027,-1.4308;1.2066,-1.2612,-1.5723;-1.146,-.1661,1.8666;3.2439,.8821,-.0293;-.5634,3.0806,.4088;2.631,-1.2135,-2.1038;3.1699,-.5649,-1.5821;-1.0221,.8237,-1.6749;-1.887,.7167,-1.2113;3.0506,-2.0733,-1.9712;-.5831,1.5841,-1.2298;3.9743,.6059,-.635;4.1837,1.3882,-1.16;-1.9133,.3781,2.1124;-2.2581,-.001,2.9308;.1305,2.8793,-.2654;.3673,3.7181,-.6799;-1.7722,3.1146,1.6603;-1.8369,2.1613,1.8797;-2.6251,3.338,1.2668;-3.3558,.4777,-.2641;-2.9481,.3883,.6229;-3.6871,-.4045,-.4746;1.9007,1.1956,1.0299;1.3172,1.8336,.5662;1.3862,.374,1.058; Optimization 9Agua-BF3 CONF134 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/CONF134/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 9 10 10 11 11 12 13 13 14 16 17 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 24 27 22 30 24 25 27 28 30 31 1.3939 1.3957 1.4372 1.4824 1.047 1.0265 1.4593 1.5211 0.9723 0.9882 1.739 0.9882 1.7403 0.9916 0.9659 1.7073 0.9871 0.9844 1.764 1.7655 0.9652 0.9655 1.8 1.8137 0.965 1.787 0.9804 0.9655 0.9803 0.9656 0.9811 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 9 9 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 31 112.0254 108.9975 108.6956 108.3511 108.7971 109.9623 116.3182 116.642 111.4826 110.2189 109.3233 105.893 106.3745 110.0938 105.1939 100.569 105.4957 110.872 106.0462 119.2254 104.2272 120.9084 119.6396 84.9794 103.7788 106.7536 105.5445 120.1482 95.355 123.0619 100.8205 108.963 104.9477 98.7373 107.0029 104.869 106.7838 105.9463 104.4268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 21 11 13 13 19 19 21 5 5 17 21 11 13 13 19 19 21 6 7 9 10 12 14 16 24 27 30 6 7 9 10 12 14 16 24 27 30 13 11 29 23 17 26 21 23 26 29 13 11 29 23 17 26 21 23 26 29 8 21 1 1 4 1 4 9 1 1 8 21 1 1 4 1 4 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.7758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9193 174.2877 169.3478 176.1177 176.0892 175.4329 176.6561 175.4026 175.0148 183.2275 183.7387 177.9668 178.2934 182.8633 177.0908 184.387 175.3755 190.6143 182.3647 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 12 12 18 18 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 9 31 9 31 9 31 -175.3434 -40.494 62.4216 -162.729 -56.0985 78.7509 -74.2605 42.6034 64.5361 -178.6 -31.1327 82.5909 -169.7337 -56.0102 -0.029 -110.4934 -117.7864 131.7491 -112.3161 128.8536 -5.3499 -0.079 -118.9093 106.8872 60.5727 -47.4064 -54.8465 -162.8256 -81.7406 28.6128 33.3293 143.6828 23.2759 135.1867 159.1177 -88.9716 -79.4965 32.4142 -42.1601 66.5799 -161.1352 -52.3952 76.2885 -174.9715 49.3113 -59.5146 178.3944 69.5684 -48.0714 -156.8973 -175.2796 73.6025 79.3719 -31.7459 -52.0843 -163.2021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00053 0.00095 0.00121 0.00140 0.00190 0.00202 0.00237 0.00314 0.00368 0.00398 0.00440 0.00494 0.00524 0.00570 0.00614 0.00670 0.00759 0.00811 0.00867 0.00899 0.00979 0.01092 0.01126 0.01200 0.01226 0.01280 0.01329 0.01383 0.01423 0.01470 0.01493 0.01608 0.01683 0.01730 0.01825 0.01899 0.01965 0.02009 0.02112 0.02231 0.02296 0.02462 0.02607 0.03181 0.03460 0.03729 0.04276 0.04433 0.05341 0.05731 0.05861 0.06182 0.06482 0.06806 0.07135 0.07488 0.08134 0.08903 0.09873 0.14778 0.15002 0.19068 0.22672 0.27728 0.29642 0.30821 0.34471 0.37329 0.39826 0.42030 0.42185 0.43132 0.44110 0.44974 0.45672 0.46337 0.47191 0.48911 0.50159 0.52438 0.52535 0.52560 0.52585 0.52672 0.52735 0.69555 Angle between quadratic step and forces= 71.69 degrees. 1 2 3 0.00886274 0.00004569 0.00000000 0.00003635 0.00000663 0.00000663 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 2.63410 2.63744 2.71594 2.80134 1.97857 1.93984 2.75762 2.87441 1.83740 1.86752 3.28632 1.86751 3.28873 1.87391 1.82534 3.22634 1.86539 1.86022 3.33352 3.33630 1.82392 1.82458 3.40155 3.42741 1.82362 3.37695 1.85262 1.82462 1.85248 1.82466 1.85395 1.83266 1.95521 1.90237 1.89710 1.89108 1.89887 1.91920 2.03014 2.03579 1.94574 1.92368 1.90805 1.84818 1.85658 1.92150 1.83598 1.75526 1.84125 1.93508 1.85086 2.08088 1.81911 2.11025 2.08810 1.48317 1.81128 1.86320 1.84210 2.09698 1.66426 2.14784 1.75965 1.90176 1.83168 1.72329 1.86755 1.83031 1.86373 1.84911 1.82259 3.15513 3.17509 3.04189 2.95568 3.07383 3.07334 3.06188 3.08323 3.06135 3.05459 3.19792 3.20684 3.10611 3.11181 3.19157 3.09082 3.21816 3.06088 3.32685 3.18286 -3.06032 -0.70675 1.08946 -2.84016 -0.97910 1.37446 -1.29609 0.74357 1.12637 -3.11716 -0.54337 1.44148 -2.96241 -0.97756 -0.00051 -1.92847 -2.05576 2.29946 -1.96029 2.24892 -0.09337 -0.00138 -2.07536 1.86553 1.05719 -0.82740 -0.95725 -2.84184 -1.42664 0.49939 0.58171 2.50774 0.40624 2.35945 2.77713 -1.55285 -1.38748 0.56573 -0.73583 1.16204 -2.81234 -0.91447 1.33149 -3.05383 0.86064 -1.03873 3.11357 1.21420 -0.83900 -2.73838 -3.05921 1.28461 1.38530 -0.55407 -0.90904 -2.84841 0.00001 0.00004 -0.00004 0.00007 0.00006 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00004 0.00005 0.00003 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00005 -0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00004 0.00002 0.00001 -0.00006 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00007 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 -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 0.00007 0.00012 -0.00026 0.00035 -0.00017 0.00041 0.00071 -0.00117 -0.00006 -0.00009 0.00119 -0.00028 0.00447 0.00008 0.00006 0.00081 -0.00000 -0.00023 0.00235 0.00205 0.00002 -0.00004 0.00132 0.00161 0.00002 0.00151 -0.00007 0.00008 -0.00000 0.00003 -0.00006 0.00001 -0.00013 -0.00006 -0.00013 0.00027 0.00003 0.00003 0.00055 -0.00048 0.00110 -0.00307 -0.00120 0.00012 -0.00053 0.00355 -0.00130 0.00122 -0.00024 -0.00391 0.00016 0.00443 0.00184 0.00280 0.00160 -0.01271 0.00190 -0.00013 0.00008 0.00930 -0.00780 -0.00338 0.00197 -0.01122 -0.00064 0.00018 -0.00294 -0.00020 -0.00003 0.00061 0.00011 0.00020 -0.00085 -0.00011 -0.00223 0.00015 0.00215 -0.00022 0.00013 0.00004 0.00017 0.00129 -0.00033 -0.00047 0.00215 -0.00088 -0.00189 0.00608 -0.00001 -0.00352 -0.00099 -0.00244 -0.00055 -0.00223 -0.00033 -0.00258 -0.00069 -0.01151 -0.01389 -0.01028 -0.01267 0.00368 0.00363 0.00192 0.00187 0.00661 0.00740 0.00997 0.01075 0.00286 -0.00273 0.00121 0.00192 -0.00367 0.00027 -0.00324 -0.00264 -0.00652 -0.00592 -0.00943 -0.00895 -0.01335 -0.01287 -0.00975 -0.02138 0.00091 -0.01072 -0.00521 -0.01684 0.00606 0.00329 0.00403 0.00126 0.00849 0.00573 0.00377 0.00712 0.01556 0.01890 0.01197 0.01531 -0.00237 -0.00301 -0.00215 -0.00278 -0.00501 -0.00564 0.00007 0.00012 -0.00026 0.00035 -0.00017 0.00042 0.00071 -0.00117 -0.00006 -0.00009 0.00119 -0.00028 0.00447 0.00009 0.00006 0.00081 -0.00000 -0.00023 0.00235 0.00205 0.00002 -0.00004 0.00132 0.00161 0.00002 0.00151 -0.00007 0.00008 -0.00000 0.00003 -0.00006 0.00001 -0.00013 -0.00006 -0.00013 0.00027 0.00003 0.00003 0.00055 -0.00048 0.00110 -0.00307 -0.00121 0.00011 -0.00052 0.00355 -0.00130 0.00121 -0.00024 -0.00390 0.00014 0.00441 0.00186 0.00278 0.00161 -0.01271 0.00189 -0.00015 0.00008 0.00928 -0.00780 -0.00336 0.00196 -0.01122 -0.00065 0.00018 -0.00294 -0.00019 -0.00003 0.00061 0.00011 0.00020 -0.00085 -0.00012 -0.00223 0.00014 0.00215 -0.00022 0.00013 0.00004 0.00018 0.00129 -0.00033 -0.00046 0.00216 -0.00088 -0.00189 0.00608 -0.00001 -0.00351 -0.00099 -0.00244 -0.00055 -0.00223 -0.00033 -0.00258 -0.00069 -0.01150 -0.01389 -0.01028 -0.01267 0.00368 0.00364 0.00192 0.00188 0.00661 0.00740 0.00996 0.01075 0.00287 -0.00275 0.00122 0.00192 -0.00370 0.00027 -0.00324 -0.00264 -0.00651 -0.00592 -0.00943 -0.00895 -0.01335 -0.01287 -0.00976 -0.02139 0.00092 -0.01072 -0.00520 -0.01683 0.00606 0.00329 0.00403 0.00127 0.00849 0.00572 0.00377 0.00711 0.01556 0.01889 0.01197 0.01531 -0.00237 -0.00301 -0.00214 -0.00278 -0.00502 -0.00565 2.63417 2.63756 2.71568 2.80169 1.97840 1.94026 2.75833 2.87324 1.83735 1.86743 3.28750 1.86723 3.29319 1.87400 1.82540 3.22715 1.86539 1.85998 3.33587 3.33835 1.82394 1.82454 3.40287 3.42903 1.82364 3.37846 1.85255 1.82469 1.85247 1.82469 1.85389 1.83266 1.95508 1.90231 1.89697 1.89135 1.89889 1.91923 2.03069 2.03531 1.94684 1.92061 1.90684 1.84829 1.85606 1.92505 1.83468 1.75647 1.84100 1.93118 1.85099 2.08528 1.82097 2.11303 2.08971 1.47045 1.81318 1.86305 1.84218 2.10626 1.65646 2.14448 1.76161 1.89054 1.83103 1.72347 1.86461 1.83012 1.86369 1.84972 1.82271 3.15533 3.17424 3.04177 2.95344 3.07397 3.07549 3.06166 3.08336 3.06140 3.05476 3.19921 3.20651 3.10564 3.11396 3.19068 3.08892 3.22424 3.06087 3.32333 3.18187 -3.06276 -0.70731 1.08724 -2.84049 -0.98168 1.37377 -1.30760 0.72968 1.11609 -3.12982 -0.53969 1.44512 -2.96049 -0.97568 0.00610 -1.92108 -2.04580 2.31021 -1.95742 2.24617 -0.09215 0.00054 -2.07906 1.86581 1.05395 -0.83004 -0.96376 -2.84776 -1.43607 0.49044 0.56836 2.49487 0.39648 2.33806 2.77804 -1.56356 -1.39268 0.54890 -0.72978 1.16533 -2.80831 -0.91320 1.33997 -3.04810 0.86442 -1.03161 3.12912 1.23309 -0.82703 -2.72306 -3.06158 1.28160 1.38316 -0.55685 -0.91406 -2.85407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000023 0.031677 0.008864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.003811e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1073.2456667166 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) -0.0325157842 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393907 0.000000 1.395671 2.313011 0.000000 1.437214 2.304961 2.297073 0.000000 1.482406 2.337776 2.340669 2.391202 0.000000 2.161026 3.289773 2.687124 2.689173 1.047014 0.000000 2.148487 2.540161 3.259821 2.846832 1.026520 1.713824 0.000000 2.840645 3.955772 2.839467 1.859844 3.618810 3.419952 4.308109 0.000000 4.384096 4.726620 5.656512 3.788954 3.937798 3.995204 3.335445 4.895319 0.000000 5.129926 6.365525 5.491174 4.350559 4.772926 3.950037 5.090024 3.606315 4.418242 0.000000 3.501521 3.460676 4.713768 3.998870 2.546047 3.086361 1.521071 5.579122 3.011784 5.912368 0.000000 3.869324 3.897835 5.173197 4.012431 3.054621 3.446986 2.083166 5.538906 2.123786 5.584867 0.991632 0.000000 3.429428 4.684687 3.618728 3.629821 2.505260 1.459268 3.053622 3.679351 4.572800 3.105712 4.204678 4.417028 0.000000 3.500348 4.850398 3.335264 3.653061 2.929593 1.978903 3.689531 3.286619 5.267869 3.156600 4.993419 5.229943 0.987124 0.000000 3.677282 3.254521 4.903657 4.266867 3.007475 3.756194 2.054024 5.998081 3.541562 6.729609 0.965926 1.562351 5.006772 5.722014 0.000000 3.833148 5.080484 4.203349 3.679595 3.008306 2.021262 3.378715 3.601030 4.071823 2.219162 4.349761 4.339035 0.984384 1.566132 5.208626 0.000000 4.842778 4.985966 6.171799 4.468934 4.262212 4.434423 3.467703 5.750756 0.988248 5.273002 2.696722 1.707305 5.108183 5.890621 3.133183 4.699008 0.000000 5.552168 5.809149 6.826139 5.197930 4.795235 4.807846 4.006577 6.323107 1.554948 5.278278 3.173445 2.240681 5.261605 6.107935 3.731522 4.771329 0.965176 0.000000 3.689696 4.861017 3.443164 2.823278 4.351960 3.983045 5.098858 0.972311 5.606969 3.468180 6.400046 6.354383 3.916263 3.341040 6.879355 3.793986 6.501119 6.993072 0.000000 4.180634 5.202411 3.801823 3.300407 5.061220 4.810137 5.819802 1.548103 6.309848 4.327649 7.121845 7.081505 4.839476 4.220139 7.517046 4.756921 7.205982 7.756384 0.965528 0.000000 4.897503 6.059353 5.444458 4.245271 4.314956 3.505684 4.473220 3.930616 3.706437 0.988241 5.136437 4.778506 2.746056 3.105155 5.997080 1.765491 4.481044 4.410412 4.010991 4.921154 0.000000 5.781117 6.908617 6.348903 5.174207 5.069340 4.236769 5.127758 4.884785 4.091569 1.567701 5.610013 5.197371 3.361211 3.791067 6.512133 2.399912 4.764299 4.497095 4.914638 5.810400 0.965018 0.000000 5.652309 6.927593 5.692260 4.738866 5.678047 4.917631 6.202495 3.346342 5.744586 1.740318 7.231142 6.962529 4.115199 3.742916 7.960019 3.479846 6.677174 6.812299 2.777265 3.399608 2.717413 3.227674 0.000000 4.908634 6.168728 4.871253 3.976956 5.129046 4.470893 5.735237 2.427860 5.576295 2.151840 6.871670 6.669678 3.884426 3.412322 7.526554 3.402101 6.520205 6.788589 1.800021 2.440860 2.997998 3.719295 0.980363 0.000000 6.065920 7.402189 5.926276 5.319056 6.020092 5.178469 6.625353 3.850548 6.492832 2.247905 7.726829 7.545297 4.188678 3.681984 8.484151 3.671389 7.391479 7.486727 3.159634 3.748697 3.186185 3.590012 0.965546 1.543279 0.000000 4.141808 5.488363 3.433678 4.176911 4.129806 3.414505 5.054756 3.136494 6.616251 3.876217 6.487388 6.738636 2.748883 1.764023 7.103782 3.137607 7.340626 7.646959 2.781814 3.411911 4.233505 4.953205 3.628323 3.120553 3.325519 0.000000 3.809118 5.144851 3.178423 3.571421 4.071818 3.466381 4.980070 2.258705 6.245800 3.602896 6.413011 6.572723 3.029702 2.144318 6.983762 3.233503 7.039138 7.418975 1.813709 2.440053 4.058632 4.876093 3.145158 2.440941 3.036439 0.980288 0.000000 4.000177 5.248586 3.030696 4.300145 4.095247 3.548416 5.087909 3.463387 7.063428 4.762687 6.574692 6.947709 3.170406 2.245048 7.100765 3.762908 7.729401 8.101414 3.232826 3.714979 5.040001 5.785804 4.539715 3.943305 4.262249 0.965568 1.542422 0.000000 3.890707 4.580203 4.936279 2.861670 3.800581 3.649791 3.645420 3.440460 1.739043 3.163990 4.019599 3.395984 3.999672 4.427068 4.584140 3.380272 2.723835 3.169325 4.048128 4.726661 2.765185 3.411365 4.191710 3.952778 5.012920 5.460847 4.932388 6.003935 0.000000 4.117367 5.025719 5.006217 3.203980 3.809177 3.392374 3.763459 3.428915 2.229817 2.261974 4.259124 3.714936 3.393442 3.830700 4.970637 2.626637 3.163907 3.375619 3.866024 4.662649 1.787004 2.450759 3.518898 3.432366 4.277411 4.936144 4.503939 5.579955 0.981068 0.000000 2.976983 3.698382 4.019700 1.894316 3.109115 3.088727 3.102420 2.712459 2.211669 3.398216 3.750622 3.321692 3.670353 3.997635 4.235072 3.252134 3.101352 3.711372 3.463910 4.114474 3.099152 3.903975 4.224817 3.775947 4.991951 4.923962 4.356109 5.356601 0.969800 1.541782 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:-.9196,-1.763,-.3226;-2.1022,-2.3122,-.8152;.0359,-2.7415,-.0443;-.3756,-.8658,-1.3049;-1.2231,-1.0231,.9256;-.428,-.497,1.3584;-2.0883,-.4709,.9346;1.4732,-.7526,-1.4729;-2.1879,2.413,-.7382;2.1099,2.3323,.283;-3.3916,.3056,1.0451;-3.3411,1.1382,.5089;.6997,.1663,2.0048;1.4989,-.3723,1.7915;-4.1076,-.215,.6585;.8607,1.0432,1.5877;-3.1117,2.5542,-.4169;-3.0708,3.3335,.1511;2.4401,-.6825,-1.3992;2.8014,-1.1867,-2.1391;1.2299,2.5191,.6919;1.3122,3.3606,1.157;3.5137,1.7357,-.5551;3.1725,.8852,-.9033;4.1847,1.4881,.0936;2.8805,-1.3364,1.2686;2.7965,-1.2045,.3009;2.6495,-2.2627,1.4134;-.6018,1.9869,-1.3101;.0305,2.2336,-.6017;-.577,1.0176,-1.3293; 0.5151828 0.3897558 0.2889727 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= 1.36D-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 -1013.04076677749 -1013.04076678 1 1.009739396095e+03 -4.547470299980e+03 1.451463910073e+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= 4.46D+01 1.14D+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= 1.88D+00 1.28D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D-02 2.07D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.04D-04 8.61D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.05D-07 3.42D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.94D-10 1.33D-06. 9 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.24D-13 3.44D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.96D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.844 -1.287 117.034 0.231 1.257 109.767 112.533 -0.757 110.686 1.051 1.987 102.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10536.100S Fri Sep 30 00:43:23 2022 -24.65974 -24.64988 -24.64843 -19.15989 -19.14137 -19.13421 -19.13211 -19.12790 -19.12714 -19.12608 -19.12419 -19.11970 -6.87136 -1.20999 -1.16711 -1.16400 -1.06082 -1.03380 -1.02634 -1.02557 -1.01828 -1.01271 -1.00831 -1.00448 -0.99892 -0.59597 -0.58378 -0.55433 -0.54693 -0.54256 -0.54135 -0.53833 -0.53440 -0.53155 -0.53080 -0.52372 -0.51195 -0.50085 -0.44297 -0.44119 -0.43364 -0.42654 -0.42357 -0.42226 -0.40621 -0.40184 -0.39896 -0.39486 -0.39106 -0.38405 -0.37858 -0.37461 -0.36835 -0.33791 -0.33688 -0.33323 -0.33075 -0.32690 -0.32548 -0.32384 -0.31882 -0.00584 0.01532 0.02431 0.03201 0.05080 0.05812 0.07198 0.07738 0.08607 0.09847 0.10402 0.11133 0.12125 0.12817 0.13411 0.13866 0.14255 0.14861 0.15309 0.15621 0.16367 0.16683 0.17149 0.17736 0.18458 0.19314 0.19589 0.20236 0.20453 0.21263 0.21686 0.22167 0.22295 0.23267 0.23599 0.24211 0.24654 0.24982 0.25400 0.25746 0.26160 0.26305 0.27004 0.27552 0.27835 0.28565 0.28835 0.28974 0.29749 0.29779 0.30103 0.30491 0.31120 0.31459 0.31885 0.32047 0.34270 0.34824 0.35608 0.36426 0.37090 0.37988 0.38893 0.40121 0.41349 0.42665 0.43858 0.44973 0.45622 0.46857 0.48640 0.49670 0.51437 0.51918 0.53220 0.53549 0.54249 0.55071 0.56255 0.56781 0.57509 0.58140 0.59160 0.59420 0.60184 0.61094 0.62120 0.63093 0.64517 0.65370 0.67556 0.67609 0.68586 0.71019 0.71338 0.78437 0.93203 0.94321 0.95708 0.96650 0.97136 0.97372 0.97842 0.99284 1.01024 1.01227 1.02252 1.03666 1.04221 1.05488 1.06431 1.06796 1.07791 1.08257 1.08799 1.09108 1.09856 1.11287 1.11663 1.12022 1.12772 1.13691 1.14308 1.16212 1.18798 1.24214 1.24414 1.25472 1.26808 1.27272 1.27779 1.29433 1.30154 1.30700 1.32002 1.32319 1.33751 1.33947 1.34773 1.35566 1.36173 1.36881 1.38875 1.39262 1.39987 1.40372 1.41359 1.41929 1.43126 1.44021 1.44733 1.45022 1.47223 1.47737 1.49910 1.50507 1.53100 1.53739 1.55522 1.56071 1.57879 1.59131 1.60187 1.61318 1.62502 1.63436 1.64001 1.65307 1.66938 1.67571 1.69863 1.70108 1.72896 1.74070 1.75488 1.76426 1.78851 1.80624 1.83865 1.86541 1.92033 1.96932 2.01284 2.02035 2.02735 2.03148 2.03619 2.04683 2.05794 2.08300 2.11791 2.19667 2.21750 2.24089 2.25118 2.29517 2.31836 2.33125 2.33750 2.35322 2.38055 2.39610 2.39732 2.41125 2.46064 2.46569 2.57177 2.59175 2.59421 2.61580 2.63167 2.63738 2.69905 2.70984 2.72447 2.74655 2.75846 2.76962 2.78220 2.79502 2.82046 2.85565 2.87343 2.92426 3.06867 3.07889 3.08157 3.09467 3.10528 3.11528 3.11907 3.12978 3.13573 3.14517 3.15618 3.16123 3.17050 3.18444 3.19610 3.21282 3.25055 3.25748 3.29160 3.29825 3.31170 3.32507 3.32653 3.32927 3.33828 3.35716 3.47487 3.61774 3.68113 3.69557 3.70393 3.71794 3.72670 3.73385 3.74881 3.77342 3.79820 3.80470 3.81791 3.82386 3.83189 3.84263 3.88328 3.89056 3.89918 3.90797 3.90879 3.92752 3.93291 3.93777 3.94587 3.95714 3.97096 3.97540 4.08293 4.23556 4.25153 4.39001 4.63675 4.65449 4.98699 4.99898 5.00865 5.01542 5.02114 5.02752 5.04172 5.05523 5.07726 5.35595 5.39027 5.39740 5.40278 5.41242 5.45283 5.45923 5.48484 5.57871 5.63658 5.64534 5.66069 5.66495 5.67390 5.69647 5.70439 5.74996 5.82772 6.32154 6.32651 6.36030 6.41179 6.42520 6.44370 6.51049 6.61280 6.66524 14.55028 49.88016 49.88284 49.89399 49.89987 49.92699 49.93121 49.94024 49.94846 49.97504 66.82815 66.84178 66.85569 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 0.979833 -0.409467 -0.413117 -0.436564 -0.939912 0.592619 0.601958 0.316194 0.425028 0.432584 -0.771906 0.460941 -0.806711 0.414070 0.324707 0.413866 -0.759469 0.321751 -0.675546 0.351244 -0.774913 0.347665 -0.696801 0.395301 0.307876 -0.688037 0.382482 0.307983 -0.710171 0.386756 0.319757 -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 0.979833 -0.409467 -0.413117 -0.436564 0.254665 0.013741 0.021225 -0.012691 -0.008109 0.005336 0.006376 0.002429 -0.003658 -0.00000 1.99472851e+00 1.55813903e+00 6.57498274e-01 1.20844352e+02 -1.28727722e+00 1.17033718e+02 2.31000298e-01 1.25681549e+00 1.09766593e+02 -13.1663 -2.2653 -0.0017 -0.0012 -0.0012 12.0503 23.5388 26.8122 36.8144 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 23.2616 26.3374 36.2325 41.1384 46.7540 54.0802 60.9749 62.9008 66.6954 74.9396 94.6478 99.2129 137.8170 139.9229 172.6987 187.1559 195.4246 208.1897 225.1703 227.3521 245.9228 259.4008 261.9528 269.6753 275.1577 277.0173 281.6722 286.2198 320.2124 332.9228 347.4971 350.0476 380.5005 384.4225 398.1372 423.3737 436.6653 476.1585 481.7167 493.7399 503.6370 511.4980 530.8557 550.7022 637.7483 686.1953 721.1867 728.2933 737.6948 746.6834 756.4143 824.6663 826.0735 877.1184 914.5454 992.7105 1039.3270 1077.9763 1153.9008 1299.9824 1599.0056 1606.7377 1616.6158 1618.0460 1630.7711 1636.6265 1637.6848 1664.8933 1724.9345 2215.9909 2604.2379 3242.6289 3309.5629 3332.6017 3354.1043 3414.0550 3483.9406 3490.7243 3510.6268 3676.0657 3734.4085 3819.2130 3824.5788 3825.0985 3828.5997 3832.0377 3833.7183 7.0173 5.8310 5.2936 5.6765 7.4519 6.6860 7.4862 7.1554 5.6793 6.4122 8.2862 6.9894 6.7657 6.2669 4.3443 3.5910 5.7443 4.1266 4.8375 4.9156 4.5536 1.9416 1.5156 1.7100 1.1662 1.4639 3.3493 4.1758 1.2230 1.1850 3.7346 1.5677 1.7096 1.4888 1.0836 1.0985 1.0660 1.4028 1.1568 7.8770 3.3095 2.5691 1.3387 1.1279 1.0415 1.0439 1.0975 1.1370 4.2118 1.0892 1.0665 1.0544 1.0526 1.0696 8.4760 7.4213 4.0418 1.1519 1.0745 1.1666 1.0812 1.0745 1.0744 1.0753 1.0730 1.0665 1.0721 1.0687 1.0568 1.1397 1.0757 1.0681 1.0669 1.0659 1.0658 1.0688 1.0639 1.0628 1.0622 1.0559 1.0667 1.0661 1.0674 1.0676 1.0666 1.0671 1.0734 0.0022 0.0024 0.0041 0.0057 0.0096 0.0115 0.0164 0.0167 0.0149 0.0212 0.0437 0.0405 0.0757 0.0723 0.0763 0.0741 0.1293 0.1054 0.1445 0.1497 0.1623 0.0770 0.0613 0.0733 0.0520 0.0662 0.1566 0.2016 0.0739 0.0774 0.2657 0.1132 0.1458 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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 -1013.0407668 4.522E-9 3.598E-5 0.233166 0.2599176 -1012.7808492 -1012.779905 -1012.8655968 3.4936134,-0.8316079,-2.6620055,0.4761329,-13.8267048,-5.4720305 C01 [X(B1F3H18O9)] -0.9957438 2.4180204 0.026733 2.2543817 0.058678 -0.0286906 0.0283408 2.3864632 -0.0333327 -0.0707061 -0.0183373 2.4055705 -0.8106966 0.3428136 -0.0225165 0.3242957 -1.1055199 0.0497439 -0.0177501 0.065529 -0.6090163 -1.244116 -0.2019907 0.048501 -0.1798987 -0.6535939 0.0126437 0.0533829 0.0123959 -0.607909 -0.7577406 -0.095733 -0.049484 -0.088684 -1.0314354 -0.3872691 -0.023349 -0.3817787 -1.1023685 -1.5007744 0.2425996 0.2527395 0.2790049 -1.3723159 0.333957 0.2512566 0.3215372 -1.2161674 0.754731 -0.6673211 0.1620769 -0.6860978 1.4644051 -0.1770678 0.1556294 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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:-.053,-2.0075,.0001;.7594,-3.1374,.0807;-1.4092,-2.3333,.0509;.245,-1.1373,1.1043;.2239,-1.3136,-1.2803;-.2699,-.4027,-1.4308;1.2066,-1.2612,-1.5723;-1.146,-.1661,1.8666;3.2439,.8821,-.0293;-.5634,3.0806,.4088;2.631,-1.2135,-2.1038;3.1699,-.5649,-1.5821;-1.0221,.8237,-1.6749;-1.887,.7167,-1.2113;3.0506,-2.0733,-1.9712;-.5831,1.5841,-1.2298;3.9743,.6059,-.635;4.1837,1.3882,-1.16;-1.9133,.3781,2.1124;-2.2581,-.001,2.9308;.1305,2.8793,-.2654;.3673,3.7181,-.6799;-1.7722,3.1146,1.6603;-1.8369,2.1613,1.8797;-2.6251,3.338,1.2668;-3.3558,.4777,-.2641;-2.9481,.3883,.6229;-3.6871,-.4045,-.4746;1.9007,1.1956,1.0299;1.3172,1.8336,.5662;1.3862,.374,1.058; 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:-.053,-2.0075,.0001;.7594,-3.1374,.0807;-1.4092,-2.3333,.0509;.245,-1.1373,1.1043;.2239,-1.3136,-1.2803;-.2699,-.4027,-1.4308;1.2066,-1.2612,-1.5723;-1.146,-.1661,1.8666;3.2439,.8821,-.0293;-.5634,3.0806,.4088;2.631,-1.2135,-2.1038;3.1699,-.5649,-1.5821;-1.0221,.8237,-1.6749;-1.887,.7167,-1.2113;3.0506,-2.0733,-1.9712;-.5831,1.5841,-1.2298;3.9743,.6059,-.635;4.1837,1.3882,-1.16;-1.9133,.3781,2.1124;-2.2581,-.001,2.9308;.1305,2.8793,-.2654;.3673,3.7181,-.6799;-1.7722,3.1146,1.6603;-1.8369,2.1613,1.8797;-2.6251,3.338,1.2668;-3.3558,.4777,-.2641;-2.9481,.3883,.6229;-3.6871,-.4045,-.4746;1.9007,1.1956,1.0299;1.3172,1.8336,.5662;1.3862,.374,1.058; 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 CONF134 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 1073.2456667166 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) -0.0325157842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393907 0.000000 1.395671 2.313011 0.000000 1.437214 2.304961 2.297073 0.000000 1.482406 2.337776 2.340669 2.391202 0.000000 2.161026 3.289773 2.687124 2.689173 1.047014 0.000000 2.148487 2.540161 3.259821 2.846832 1.026520 1.713824 0.000000 2.840645 3.955772 2.839467 1.859844 3.618810 3.419952 4.308109 0.000000 4.384096 4.726620 5.656512 3.788954 3.937798 3.995204 3.335445 4.895319 0.000000 5.129926 6.365525 5.491174 4.350559 4.772926 3.950037 5.090024 3.606315 4.418242 0.000000 3.501521 3.460676 4.713768 3.998870 2.546047 3.086361 1.521071 5.579122 3.011784 5.912368 0.000000 3.869324 3.897835 5.173197 4.012431 3.054621 3.446986 2.083166 5.538906 2.123786 5.584867 0.991632 0.000000 3.429428 4.684687 3.618728 3.629821 2.505260 1.459268 3.053622 3.679351 4.572800 3.105712 4.204678 4.417028 0.000000 3.500348 4.850398 3.335264 3.653061 2.929593 1.978903 3.689531 3.286619 5.267869 3.156600 4.993419 5.229943 0.987124 0.000000 3.677282 3.254521 4.903657 4.266867 3.007475 3.756194 2.054024 5.998081 3.541562 6.729609 0.965926 1.562351 5.006772 5.722014 0.000000 3.833148 5.080484 4.203349 3.679595 3.008306 2.021262 3.378715 3.601030 4.071823 2.219162 4.349761 4.339035 0.984384 1.566132 5.208626 0.000000 4.842778 4.985966 6.171799 4.468934 4.262212 4.434423 3.467703 5.750756 0.988248 5.273002 2.696722 1.707305 5.108183 5.890621 3.133183 4.699008 0.000000 5.552168 5.809149 6.826139 5.197930 4.795235 4.807846 4.006577 6.323107 1.554948 5.278278 3.173445 2.240681 5.261605 6.107935 3.731522 4.771329 0.965176 0.000000 3.689696 4.861017 3.443164 2.823278 4.351960 3.983045 5.098858 0.972311 5.606969 3.468180 6.400046 6.354383 3.916263 3.341040 6.879355 3.793986 6.501119 6.993072 0.000000 4.180634 5.202411 3.801823 3.300407 5.061220 4.810137 5.819802 1.548103 6.309848 4.327649 7.121845 7.081505 4.839476 4.220139 7.517046 4.756921 7.205982 7.756384 0.965528 0.000000 4.897503 6.059353 5.444458 4.245271 4.314956 3.505684 4.473220 3.930616 3.706437 0.988241 5.136437 4.778506 2.746056 3.105155 5.997080 1.765491 4.481044 4.410412 4.010991 4.921154 0.000000 5.781117 6.908617 6.348903 5.174207 5.069340 4.236769 5.127758 4.884785 4.091569 1.567701 5.610013 5.197371 3.361211 3.791067 6.512133 2.399912 4.764299 4.497095 4.914638 5.810400 0.965018 0.000000 5.652309 6.927593 5.692260 4.738866 5.678047 4.917631 6.202495 3.346342 5.744586 1.740318 7.231142 6.962529 4.115199 3.742916 7.960019 3.479846 6.677174 6.812299 2.777265 3.399608 2.717413 3.227674 0.000000 4.908634 6.168728 4.871253 3.976956 5.129046 4.470893 5.735237 2.427860 5.576295 2.151840 6.871670 6.669678 3.884426 3.412322 7.526554 3.402101 6.520205 6.788589 1.800021 2.440860 2.997998 3.719295 0.980363 0.000000 6.065920 7.402189 5.926276 5.319056 6.020092 5.178469 6.625353 3.850548 6.492832 2.247905 7.726829 7.545297 4.188678 3.681984 8.484151 3.671389 7.391479 7.486727 3.159634 3.748697 3.186185 3.590012 0.965546 1.543279 0.000000 4.141808 5.488363 3.433678 4.176911 4.129806 3.414505 5.054756 3.136494 6.616251 3.876217 6.487388 6.738636 2.748883 1.764023 7.103782 3.137607 7.340626 7.646959 2.781814 3.411911 4.233505 4.953205 3.628323 3.120553 3.325519 0.000000 3.809118 5.144851 3.178423 3.571421 4.071818 3.466381 4.980070 2.258705 6.245800 3.602896 6.413011 6.572723 3.029702 2.144318 6.983762 3.233503 7.039138 7.418975 1.813709 2.440053 4.058632 4.876093 3.145158 2.440941 3.036439 0.980288 0.000000 4.000177 5.248586 3.030696 4.300145 4.095247 3.548416 5.087909 3.463387 7.063428 4.762687 6.574692 6.947709 3.170406 2.245048 7.100765 3.762908 7.729401 8.101414 3.232826 3.714979 5.040001 5.785804 4.539715 3.943305 4.262249 0.965568 1.542422 0.000000 3.890707 4.580203 4.936279 2.861670 3.800581 3.649791 3.645420 3.440460 1.739043 3.163990 4.019599 3.395984 3.999672 4.427068 4.584140 3.380272 2.723835 3.169325 4.048128 4.726661 2.765185 3.411365 4.191710 3.952778 5.012920 5.460847 4.932388 6.003935 0.000000 4.117367 5.025719 5.006217 3.203980 3.809177 3.392374 3.763459 3.428915 2.229817 2.261974 4.259124 3.714936 3.393442 3.830700 4.970637 2.626637 3.163907 3.375619 3.866024 4.662649 1.787004 2.450759 3.518898 3.432366 4.277411 4.936144 4.503939 5.579955 0.981068 0.000000 2.976983 3.698382 4.019700 1.894316 3.109115 3.088727 3.102420 2.712459 2.211669 3.398216 3.750622 3.321692 3.670353 3.997635 4.235072 3.252134 3.101352 3.711372 3.463910 4.114474 3.099152 3.903975 4.224817 3.775947 4.991951 4.923962 4.356109 5.356601 0.969800 1.541782 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:-.9196,-1.763,-.3226;-2.1022,-2.3122,-.8152;.0359,-2.7415,-.0443;-.3756,-.8658,-1.3049;-1.2231,-1.0231,.9256;-.428,-.497,1.3584;-2.0883,-.4709,.9346;1.4732,-.7526,-1.4729;-2.1879,2.413,-.7382;2.1099,2.3323,.283;-3.3916,.3056,1.0451;-3.3411,1.1382,.5089;.6997,.1663,2.0048;1.4989,-.3723,1.7915;-4.1076,-.215,.6585;.8607,1.0432,1.5877;-3.1117,2.5542,-.4169;-3.0708,3.3335,.1511;2.4401,-.6825,-1.3992;2.8014,-1.1867,-2.1391;1.2299,2.5191,.6919;1.3122,3.3606,1.157;3.5137,1.7357,-.5551;3.1725,.8852,-.9033;4.1847,1.4881,.0936;2.8805,-1.3364,1.2686;2.7965,-1.2045,.3009;2.6495,-2.2627,1.4134;-.6018,1.9869,-1.3101;.0305,2.2336,-.6017;-.577,1.0176,-1.3293; 0.5151828 0.3897558 0.2889727 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= 1.36D-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 -1013.04076677749 -1013.04076678 1 1.009739404839e+03 -4.547470306925e+03 1.451463908272e+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. PT137S Fri Sep 30 00:43:41 2022 -24.65975 -24.64988 -24.64843 -19.15989 -19.14138 -19.13421 -19.13211 -19.12790 -19.12714 -19.12608 -19.12418 -19.11970 -6.87136 -1.20999 -1.16711 -1.16400 -1.06082 -1.03380 -1.02634 -1.02557 -1.01828 -1.01271 -1.00831 -1.00448 -0.99892 -0.59597 -0.58378 -0.55433 -0.54693 -0.54256 -0.54135 -0.53833 -0.53440 -0.53155 -0.53080 -0.52372 -0.51195 -0.50085 -0.44297 -0.44119 -0.43364 -0.42654 -0.42358 -0.42226 -0.40621 -0.40184 -0.39896 -0.39486 -0.39106 -0.38405 -0.37858 -0.37461 -0.36835 -0.33791 -0.33688 -0.33323 -0.33075 -0.32689 -0.32548 -0.32384 -0.31882 -0.00584 0.01532 0.02431 0.03201 0.05080 0.05812 0.07198 0.07738 0.08607 0.09847 0.10402 0.11133 0.12125 0.12817 0.13411 0.13866 0.14255 0.14861 0.15309 0.15620 0.16367 0.16683 0.17149 0.17736 0.18458 0.19314 0.19589 0.20236 0.20453 0.21263 0.21686 0.22167 0.22295 0.23267 0.23599 0.24211 0.24654 0.24982 0.25400 0.25746 0.26160 0.26305 0.27004 0.27552 0.27835 0.28565 0.28835 0.28974 0.29749 0.29779 0.30103 0.30491 0.31120 0.31459 0.31885 0.32047 0.34270 0.34824 0.35608 0.36426 0.37090 0.37988 0.38893 0.40121 0.41349 0.42665 0.43858 0.44973 0.45622 0.46857 0.48640 0.49670 0.51437 0.51918 0.53220 0.53549 0.54249 0.55071 0.56255 0.56781 0.57509 0.58140 0.59160 0.59420 0.60184 0.61094 0.62120 0.63093 0.64517 0.65370 0.67556 0.67609 0.68586 0.71019 0.71338 0.78437 0.93203 0.94321 0.95708 0.96650 0.97136 0.97372 0.97842 0.99284 1.01024 1.01228 1.02252 1.03666 1.04220 1.05488 1.06431 1.06796 1.07791 1.08257 1.08799 1.09108 1.09856 1.11287 1.11663 1.12022 1.12772 1.13691 1.14308 1.16212 1.18798 1.24214 1.24414 1.25472 1.26808 1.27272 1.27779 1.29433 1.30154 1.30700 1.32002 1.32319 1.33751 1.33947 1.34773 1.35566 1.36173 1.36881 1.38875 1.39262 1.39987 1.40372 1.41359 1.41929 1.43126 1.44021 1.44733 1.45022 1.47223 1.47737 1.49910 1.50507 1.53100 1.53739 1.55522 1.56071 1.57879 1.59131 1.60187 1.61318 1.62502 1.63436 1.64001 1.65307 1.66938 1.67571 1.69863 1.70108 1.72896 1.74070 1.75488 1.76426 1.78851 1.80624 1.83865 1.86541 1.92033 1.96932 2.01284 2.02035 2.02735 2.03148 2.03619 2.04683 2.05794 2.08300 2.11791 2.19667 2.21750 2.24089 2.25118 2.29517 2.31836 2.33125 2.33750 2.35322 2.38055 2.39610 2.39732 2.41125 2.46064 2.46569 2.57177 2.59175 2.59421 2.61580 2.63167 2.63738 2.69905 2.70984 2.72447 2.74655 2.75846 2.76962 2.78220 2.79502 2.82046 2.85565 2.87343 2.92426 3.06867 3.07889 3.08157 3.09467 3.10528 3.11528 3.11907 3.12978 3.13573 3.14517 3.15618 3.16123 3.17050 3.18444 3.19610 3.21282 3.25055 3.25748 3.29160 3.29825 3.31170 3.32507 3.32653 3.32927 3.33828 3.35716 3.47487 3.61774 3.68113 3.69557 3.70393 3.71794 3.72670 3.73385 3.74881 3.77342 3.79820 3.80470 3.81791 3.82386 3.83189 3.84263 3.88328 3.89056 3.89918 3.90797 3.90879 3.92752 3.93291 3.93777 3.94587 3.95714 3.97096 3.97540 4.08293 4.23556 4.25153 4.39001 4.63675 4.65449 4.98699 4.99898 5.00865 5.01542 5.02114 5.02752 5.04172 5.05523 5.07726 5.35595 5.39027 5.39740 5.40278 5.41243 5.45283 5.45923 5.48484 5.57871 5.63658 5.64534 5.66069 5.66496 5.67390 5.69647 5.70439 5.74996 5.82772 6.32153 6.32651 6.36030 6.41179 6.42520 6.44370 6.51048 6.61280 6.66524 14.55028 49.88016 49.88284 49.89399 49.89987 49.92699 49.93121 49.94024 49.94846 49.97504 66.82815 66.84178 66.85569 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 0.979835 -0.409468 -0.413117 -0.436565 -0.939912 0.592619 0.601958 0.316194 0.425027 0.432583 -0.771907 0.460941 -0.806711 0.414070 0.324707 0.413866 -0.759468 0.321750 -0.675547 0.351244 -0.774912 0.347665 -0.696801 0.395301 0.307876 -0.688036 0.382482 0.307983 -0.710170 0.386755 0.319756 -0.00000 5.0701 3.9604 1.6712 6.6471 -71.9856 -80.3392 -91.8625 -7.9223 -7.6240 14.0720 9.4101 1.0566 -10.4667 -7.9223 -7.6240 14.0720 15.5272 76.2857 -29.7383 27.6914 -16.3958 5.4937 25.2012 -20.8906 55.0237 18.7037 -2112.2480 -1392.5091 -696.0502 43.8975 -57.2232 -115.4850 126.6750 -41.1452 53.4247 -637.1767 -544.0436 -364.2672 119.0584 -8.4691 -20.0578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0407668 RMSD=6.732e-09 Dipole=-0.9957428,2.4180199,0.0267322 Quadrupole=3.4936298,-0.8316204,-2.6620094,0.4761298,-13.8266973,-5.472032 PG=C01 [X(B1F3H18O9)] 0 -0.0530038127 -2.0075263429 0.000076829 0 0.7593734906 -3.1373588414 0.0806828182 0 -1.4091735544 -2.3332835105 0.0509141658 0 0.2450198395 -1.1372550444 1.1043386794 0 0.2238762555 -1.3135531372 -1.2802616254 0 -0.269928634 -0.4026534301 -1.4307828596 0 1.2065789177 -1.261190272 -1.5723188646 0 -1.1459783727 -0.166112755 1.8665888788 0 3.2438946543 0.8820926091 -0.0293091989 0 -0.5634293147 3.0805565404 0.4087546725 0 2.6309605329 -1.2134877555 -2.1038446802 0 3.1699095876 -0.5649007057 -1.5821146758 0 -1.0221299314 0.8237393135 -1.6749477776 0 -1.8869924609 0.7167164102 -1.211296328 0 3.0505891213 -2.0733256822 -1.9711624878 0 -0.5830964874 1.584058515 -1.229777183 0 3.9743195907 0.6058784359 -0.6349658712 0 4.1837007524 1.3882245234 -1.1599987663 0 -1.9133332001 0.3780539929 2.1124305951 0 -2.258128183 -0.000997759 2.9307710293 0 0.1305418603 2.8793286321 -0.2654351835 0 0.367265888 3.7180633293 -0.6798577044 0 -1.7721939464 3.114635952 1.6603276828 0 -1.8368667365 2.1613327532 1.8797408738 0 -2.6251225815 3.3380388289 1.2667757841 0 -3.3558105864 0.4776821568 -0.2640836017 0 -2.9480991375 0.3882809787 0.6229018037 0 -3.6870781134 -0.4045185604 -0.4745696958 0 1.9007200857 1.1956114382 1.0298691565 0 1.3172469372 1.8336452409 0.566225342 0 1.3861985725 0.3740364258 1.0580382012 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:-.053,-2.0075,.0001;.7594,-3.1374,.0807;-1.4092,-2.3333,.0509;.245,-1.1373,1.1043;.2239,-1.3136,-1.2803;-.2699,-.4027,-1.4308;1.2066,-1.2612,-1.5723;-1.146,-.1661,1.8666;3.2439,.8821,-.0293;-.5634,3.0806,.4088;2.631,-1.2135,-2.1038;3.1699,-.5649,-1.5821;-1.0221,.8237,-1.6749;-1.887,.7167,-1.2113;3.0506,-2.0733,-1.9712;-.5831,1.5841,-1.2298;3.9743,.6059,-.635;4.1837,1.3882,-1.16;-1.9133,.3781,2.1124;-2.2581,-.001,2.9308;.1305,2.8793,-.2654;.3673,3.7181,-.6799;-1.7722,3.1146,1.6603;-1.8369,2.1613,1.8797;-2.6251,3.338,1.2668;-3.3558,.4777,-.2641;-2.9481,.3883,.6229;-3.6871,-.4045,-.4746;1.9007,1.1956,1.0299;1.3172,1.8336,.5662;1.3862,.374,1.058; 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 CONF134 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 1073.2456667166 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) -0.0325157842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393907 0.000000 1.395671 2.313011 0.000000 1.437214 2.304961 2.297073 0.000000 1.482406 2.337776 2.340669 2.391202 0.000000 2.161026 3.289773 2.687124 2.689173 1.047014 0.000000 2.148487 2.540161 3.259821 2.846832 1.026520 1.713824 0.000000 2.840645 3.955772 2.839467 1.859844 3.618810 3.419952 4.308109 0.000000 4.384096 4.726620 5.656512 3.788954 3.937798 3.995204 3.335445 4.895319 0.000000 5.129926 6.365525 5.491174 4.350559 4.772926 3.950037 5.090024 3.606315 4.418242 0.000000 3.501521 3.460676 4.713768 3.998870 2.546047 3.086361 1.521071 5.579122 3.011784 5.912368 0.000000 3.869324 3.897835 5.173197 4.012431 3.054621 3.446986 2.083166 5.538906 2.123786 5.584867 0.991632 0.000000 3.429428 4.684687 3.618728 3.629821 2.505260 1.459268 3.053622 3.679351 4.572800 3.105712 4.204678 4.417028 0.000000 3.500348 4.850398 3.335264 3.653061 2.929593 1.978903 3.689531 3.286619 5.267869 3.156600 4.993419 5.229943 0.987124 0.000000 3.677282 3.254521 4.903657 4.266867 3.007475 3.756194 2.054024 5.998081 3.541562 6.729609 0.965926 1.562351 5.006772 5.722014 0.000000 3.833148 5.080484 4.203349 3.679595 3.008306 2.021262 3.378715 3.601030 4.071823 2.219162 4.349761 4.339035 0.984384 1.566132 5.208626 0.000000 4.842778 4.985966 6.171799 4.468934 4.262212 4.434423 3.467703 5.750756 0.988248 5.273002 2.696722 1.707305 5.108183 5.890621 3.133183 4.699008 0.000000 5.552168 5.809149 6.826139 5.197930 4.795235 4.807846 4.006577 6.323107 1.554948 5.278278 3.173445 2.240681 5.261605 6.107935 3.731522 4.771329 0.965176 0.000000 3.689696 4.861017 3.443164 2.823278 4.351960 3.983045 5.098858 0.972311 5.606969 3.468180 6.400046 6.354383 3.916263 3.341040 6.879355 3.793986 6.501119 6.993072 0.000000 4.180634 5.202411 3.801823 3.300407 5.061220 4.810137 5.819802 1.548103 6.309848 4.327649 7.121845 7.081505 4.839476 4.220139 7.517046 4.756921 7.205982 7.756384 0.965528 0.000000 4.897503 6.059353 5.444458 4.245271 4.314956 3.505684 4.473220 3.930616 3.706437 0.988241 5.136437 4.778506 2.746056 3.105155 5.997080 1.765491 4.481044 4.410412 4.010991 4.921154 0.000000 5.781117 6.908617 6.348903 5.174207 5.069340 4.236769 5.127758 4.884785 4.091569 1.567701 5.610013 5.197371 3.361211 3.791067 6.512133 2.399912 4.764299 4.497095 4.914638 5.810400 0.965018 0.000000 5.652309 6.927593 5.692260 4.738866 5.678047 4.917631 6.202495 3.346342 5.744586 1.740318 7.231142 6.962529 4.115199 3.742916 7.960019 3.479846 6.677174 6.812299 2.777265 3.399608 2.717413 3.227674 0.000000 4.908634 6.168728 4.871253 3.976956 5.129046 4.470893 5.735237 2.427860 5.576295 2.151840 6.871670 6.669678 3.884426 3.412322 7.526554 3.402101 6.520205 6.788589 1.800021 2.440860 2.997998 3.719295 0.980363 0.000000 6.065920 7.402189 5.926276 5.319056 6.020092 5.178469 6.625353 3.850548 6.492832 2.247905 7.726829 7.545297 4.188678 3.681984 8.484151 3.671389 7.391479 7.486727 3.159634 3.748697 3.186185 3.590012 0.965546 1.543279 0.000000 4.141808 5.488363 3.433678 4.176911 4.129806 3.414505 5.054756 3.136494 6.616251 3.876217 6.487388 6.738636 2.748883 1.764023 7.103782 3.137607 7.340626 7.646959 2.781814 3.411911 4.233505 4.953205 3.628323 3.120553 3.325519 0.000000 3.809118 5.144851 3.178423 3.571421 4.071818 3.466381 4.980070 2.258705 6.245800 3.602896 6.413011 6.572723 3.029702 2.144318 6.983762 3.233503 7.039138 7.418975 1.813709 2.440053 4.058632 4.876093 3.145158 2.440941 3.036439 0.980288 0.000000 4.000177 5.248586 3.030696 4.300145 4.095247 3.548416 5.087909 3.463387 7.063428 4.762687 6.574692 6.947709 3.170406 2.245048 7.100765 3.762908 7.729401 8.101414 3.232826 3.714979 5.040001 5.785804 4.539715 3.943305 4.262249 0.965568 1.542422 0.000000 3.890707 4.580203 4.936279 2.861670 3.800581 3.649791 3.645420 3.440460 1.739043 3.163990 4.019599 3.395984 3.999672 4.427068 4.584140 3.380272 2.723835 3.169325 4.048128 4.726661 2.765185 3.411365 4.191710 3.952778 5.012920 5.460847 4.932388 6.003935 0.000000 4.117367 5.025719 5.006217 3.203980 3.809177 3.392374 3.763459 3.428915 2.229817 2.261974 4.259124 3.714936 3.393442 3.830700 4.970637 2.626637 3.163907 3.375619 3.866024 4.662649 1.787004 2.450759 3.518898 3.432366 4.277411 4.936144 4.503939 5.579955 0.981068 0.000000 2.976983 3.698382 4.019700 1.894316 3.109115 3.088727 3.102420 2.712459 2.211669 3.398216 3.750622 3.321692 3.670353 3.997635 4.235072 3.252134 3.101352 3.711372 3.463910 4.114474 3.099152 3.903975 4.224817 3.775947 4.991951 4.923962 4.356109 5.356601 0.969800 1.541782 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:-.9196,-1.763,-.3226;-2.1022,-2.3122,-.8152;.0359,-2.7415,-.0443;-.3756,-.8658,-1.3049;-1.2231,-1.0231,.9256;-.428,-.497,1.3584;-2.0883,-.4709,.9346;1.4732,-.7526,-1.4729;-2.1879,2.413,-.7382;2.1099,2.3323,.283;-3.3916,.3056,1.0451;-3.3411,1.1382,.5089;.6997,.1663,2.0048;1.4989,-.3723,1.7915;-4.1076,-.215,.6585;.8607,1.0432,1.5877;-3.1117,2.5542,-.4169;-3.0708,3.3335,.1511;2.4401,-.6825,-1.3992;2.8014,-1.1867,-2.1391;1.2299,2.5191,.6919;1.3122,3.3606,1.157;3.5137,1.7357,-.5551;3.1725,.8852,-.9033;4.1847,1.4881,.0936;2.8805,-1.3364,1.2686;2.7965,-1.2045,.3009;2.6495,-2.2627,1.4134;-.6018,1.9869,-1.3101;.0305,2.2336,-.6017;-.577,1.0176,-1.3293; 0.5151828 0.3897558 0.2889727 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= 1.36D-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 -1013.04076677749 -1013.04076678 1 1.009739404839e+03 -4.547470306925e+03 1.451463908272e+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 7.7263 160.47 0.0439 0.000 61 62 0.66989 61 64 0.13451 -1012.75683076 2 Singlet-A 7.8213 158.52 0.0374 0.000 59 62 0.27366 59 63 0.10843 60 62 0.60174 60 63 0.14340 3 Singlet-A 7.8883 157.17 0.0138 0.000 58 62 -0.18389 58 63 -0.13371 59 62 0.57596 59 64 0.10230 60 62 -0.25975 4 Singlet-A 7.9632 155.70 0.0397 0.000 57 62 -0.14726 58 62 0.59674 58 64 0.12245 59 62 0.13333 59 63 -0.12217 60 62 -0.10839 60 63 0.11880 5 Singlet-A 8.0440 154.13 0.0492 0.000 54 62 0.17194 55 62 -0.12010 55 63 -0.10541 56 62 0.14981 57 62 0.59111 58 62 0.13350 58 63 -0.12504 6 Singlet-A 8.0786 153.47 0.0458 0.000 54 62 0.30008 54 63 0.14253 55 62 -0.12449 56 62 0.52363 57 62 -0.25176 7 Singlet-A 8.1601 151.94 0.1642 0.000 54 62 0.45377 54 63 0.13309 55 62 -0.28511 56 62 -0.38590 56 64 -0.10037 8 Singlet-A 8.2119 150.98 0.0367 0.000 54 62 0.31730 55 62 0.54404 55 63 -0.21735 57 63 -0.17583 9 Singlet-A 8.4575 146.60 0.0102 0.000 58 62 0.11252 61 62 0.14929 61 63 0.65475 61 64 -0.12010 10 Singlet-A 8.6086 144.02 0.0077 0.000 58 62 -0.15194 58 63 -0.18812 59 62 -0.12959 60 63 0.59763 11 Singlet-A 8.6443 143.43 0.0220 0.000 57 62 0.13278 57 63 0.11713 58 62 0.13105 58 63 0.36024 59 63 0.44153 60 62 -0.15267 60 63 0.20486 61 64 -0.10297 12 Singlet-A 8.6912 142.65 0.0142 0.000 61 62 -0.11194 61 63 0.13316 61 64 0.64449 61 67 0.12926 13 Singlet-A 8.6981 142.54 0.0125 0.000 55 62 -0.13636 57 63 -0.27957 58 63 -0.35672 59 62 -0.17995 59 63 0.39763 60 64 -0.12704 14 Singlet-A 8.7348 141.94 0.0004 0.000 53 62 -0.11840 55 62 0.20133 55 63 0.19432 56 63 -0.10498 57 63 0.45138 58 62 0.10327 58 63 -0.24787 59 63 0.15729 59 64 0.12093 60 63 -0.11159 15 Singlet-A 8.8160 140.64 0.0027 0.000 55 63 -0.17392 58 63 -0.14785 60 64 0.58309 60 66 0.10771 16 Singlet-A 8.8492 140.11 0.0255 0.000 54 63 0.15496 55 63 0.42166 57 63 -0.18472 58 64 0.14473 59 64 -0.34423 59 66 -0.11889 60 65 0.11223 17 Singlet-A 8.8716 139.75 0.0018 0.000 55 63 0.25597 56 63 -0.10791 57 63 -0.25034 58 63 0.13575 58 64 0.14045 59 64 0.44025 60 64 0.18202 60 65 -0.13719 18 Singlet-A 8.8816 139.60 0.0037 0.000 55 63 0.17207 56 63 0.60363 58 64 -0.18205 59 64 0.10952 19 Singlet-A 8.9262 138.90 0.0036 0.000 55 63 -0.14488 56 63 0.23851 57 63 0.15914 58 64 0.54983 58 67 0.11071 59 63 0.10138 59 66 -0.10312 61 65 -0.10615 20 Singlet-A 8.9370 138.73 0.0031 0.000 54 63 0.10930 59 64 0.12101 60 65 0.10717 61 65 0.64174 PT6373.900S Fri Sep 30 00:56:59 2022 -24.65975 -24.64988 -24.64843 -19.15989 -19.14138 -19.13421 -19.13211 -19.12790 -19.12714 -19.12608 -19.12418 -19.11970 -6.87136 -1.20999 -1.16711 -1.16400 -1.06082 -1.03380 -1.02634 -1.02557 -1.01828 -1.01271 -1.00831 -1.00448 -0.99892 -0.59597 -0.58378 -0.55433 -0.54693 -0.54256 -0.54135 -0.53833 -0.53440 -0.53155 -0.53080 -0.52372 -0.51195 -0.50085 -0.44297 -0.44119 -0.43364 -0.42654 -0.42358 -0.42226 -0.40621 -0.40184 -0.39896 -0.39486 -0.39106 -0.38405 -0.37858 -0.37461 -0.36835 -0.33791 -0.33688 -0.33323 -0.33075 -0.32689 -0.32548 -0.32384 -0.31882 -0.00584 0.01532 0.02431 0.03201 0.05080 0.05812 0.07198 0.07738 0.08607 0.09847 0.10402 0.11133 0.12125 0.12817 0.13411 0.13866 0.14255 0.14861 0.15309 0.15620 0.16367 0.16683 0.17149 0.17736 0.18458 0.19314 0.19589 0.20236 0.20453 0.21263 0.21686 0.22167 0.22295 0.23267 0.23599 0.24211 0.24654 0.24982 0.25400 0.25746 0.26160 0.26305 0.27004 0.27552 0.27835 0.28565 0.28835 0.28974 0.29749 0.29779 0.30103 0.30491 0.31120 0.31459 0.31885 0.32047 0.34270 0.34824 0.35608 0.36426 0.37090 0.37988 0.38893 0.40121 0.41349 0.42665 0.43858 0.44973 0.45622 0.46857 0.48640 0.49670 0.51437 0.51918 0.53220 0.53549 0.54249 0.55071 0.56255 0.56781 0.57509 0.58140 0.59160 0.59420 0.60184 0.61094 0.62120 0.63093 0.64517 0.65370 0.67556 0.67609 0.68586 0.71019 0.71338 0.78437 0.93203 0.94321 0.95708 0.96650 0.97136 0.97372 0.97842 0.99284 1.01024 1.01228 1.02252 1.03666 1.04220 1.05488 1.06431 1.06796 1.07791 1.08257 1.08799 1.09108 1.09856 1.11287 1.11663 1.12022 1.12772 1.13691 1.14308 1.16212 1.18798 1.24214 1.24414 1.25472 1.26808 1.27272 1.27779 1.29433 1.30154 1.30700 1.32002 1.32319 1.33751 1.33947 1.34773 1.35566 1.36173 1.36881 1.38875 1.39262 1.39987 1.40372 1.41359 1.41929 1.43126 1.44021 1.44733 1.45022 1.47223 1.47737 1.49910 1.50507 1.53100 1.53739 1.55522 1.56071 1.57879 1.59131 1.60187 1.61318 1.62502 1.63436 1.64001 1.65307 1.66938 1.67571 1.69863 1.70108 1.72896 1.74070 1.75488 1.76426 1.78851 1.80624 1.83865 1.86541 1.92033 1.96932 2.01284 2.02035 2.02735 2.03148 2.03619 2.04683 2.05794 2.08300 2.11791 2.19667 2.21750 2.24089 2.25118 2.29517 2.31836 2.33125 2.33750 2.35322 2.38055 2.39610 2.39732 2.41125 2.46064 2.46569 2.57177 2.59175 2.59421 2.61580 2.63167 2.63738 2.69905 2.70984 2.72447 2.74655 2.75846 2.76962 2.78220 2.79502 2.82046 2.85565 2.87343 2.92426 3.06867 3.07889 3.08157 3.09467 3.10528 3.11528 3.11907 3.12978 3.13573 3.14517 3.15618 3.16123 3.17050 3.18444 3.19610 3.21282 3.25055 3.25748 3.29160 3.29825 3.31170 3.32507 3.32653 3.32927 3.33828 3.35716 3.47487 3.61774 3.68113 3.69557 3.70393 3.71794 3.72670 3.73385 3.74881 3.77342 3.79820 3.80470 3.81791 3.82386 3.83189 3.84263 3.88328 3.89056 3.89918 3.90797 3.90879 3.92752 3.93291 3.93777 3.94587 3.95714 3.97096 3.97540 4.08293 4.23556 4.25153 4.39001 4.63675 4.65449 4.98699 4.99898 5.00865 5.01542 5.02114 5.02752 5.04172 5.05523 5.07726 5.35595 5.39027 5.39740 5.40278 5.41243 5.45283 5.45923 5.48484 5.57871 5.63658 5.64534 5.66069 5.66496 5.67390 5.69647 5.70439 5.74996 5.82772 6.32153 6.32651 6.36030 6.41179 6.42520 6.44370 6.51048 6.61280 6.66524 14.55028 49.88016 49.88284 49.89399 49.89987 49.92699 49.93121 49.94024 49.94846 49.97504 66.82815 66.84178 66.85569 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 0.979835 -0.409468 -0.413117 -0.436565 -0.939912 0.592619 0.601958 0.316194 0.425027 0.432583 -0.771907 0.460941 -0.806711 0.414070 0.324707 0.413866 -0.759468 0.321750 -0.675547 0.351244 -0.774912 0.347665 -0.696801 0.395301 0.307876 -0.688036 0.382482 0.307983 -0.710170 0.386755 0.319756 -0.00000 5.0701 3.9604 1.6712 6.6471 -71.9856 -80.3392 -91.8625 -7.9223 -7.6240 14.0720 9.4101 1.0566 -10.4667 -7.9223 -7.6240 14.0720 15.5272 76.2857 -29.7383 27.6914 -16.3958 5.4937 25.2012 -20.8906 55.0237 18.7037 -2112.2480 -1392.5091 -696.0502 43.8975 -57.2232 -115.4850 126.6750 -41.1452 53.4247 -637.1767 -544.0436 -364.2672 119.0584 -8.4691 -20.0578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0407668 RMSD=6.732e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0530038127 -2.0075263429 0.000076829 0 0.7593734906 -3.1373588414 0.0806828182 0 -1.4091735544 -2.3332835105 0.0509141658 0 0.2450198395 -1.1372550444 1.1043386794 0 0.2238762555 -1.3135531372 -1.2802616254 0 -0.269928634 -0.4026534301 -1.4307828596 0 1.2065789177 -1.261190272 -1.5723188646 0 -1.1459783727 -0.166112755 1.8665888788 0 3.2438946543 0.8820926091 -0.0293091989 0 -0.5634293147 3.0805565404 0.4087546725 0 2.6309605329 -1.2134877555 -2.1038446802 0 3.1699095876 -0.5649007057 -1.5821146758 0 -1.0221299314 0.8237393135 -1.6749477776 0 -1.8869924609 0.7167164102 -1.211296328 0 3.0505891213 -2.0733256822 -1.9711624878 0 -0.5830964874 1.584058515 -1.229777183 0 3.9743195907 0.6058784359 -0.6349658712 0 4.1837007524 1.3882245234 -1.1599987663 0 -1.9133332001 0.3780539929 2.1124305951 0 -2.258128183 -0.000997759 2.9307710293 0 0.1305418603 2.8793286321 -0.2654351835 0 0.367265888 3.7180633293 -0.6798577044 0 -1.7721939464 3.114635952 1.6603276828 0 -1.8368667365 2.1613327532 1.8797408738 0 -2.6251225815 3.3380388289 1.2667757841 0 -3.3558105864 0.4776821568 -0.2640836017 0 -2.9480991375 0.3882809787 0.6229018037 0 -3.6870781134 -0.4045185604 -0.4745696958 0 1.9007200857 1.1956114382 1.0298691565 0 1.3172469372 1.8336452409 0.566225342 0 1.3861985725 0.3740364258 1.0580382012 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:-.053,-2.0075,.0001;.7594,-3.1374,.0807;-1.4092,-2.3333,.0509;.245,-1.1373,1.1043;.2239,-1.3136,-1.2803;-.2699,-.4027,-1.4308;1.2066,-1.2612,-1.5723;-1.146,-.1661,1.8666;3.2439,.8821,-.0293;-.5634,3.0806,.4088;2.631,-1.2135,-2.1038;3.1699,-.5649,-1.5821;-1.0221,.8237,-1.6749;-1.887,.7167,-1.2113;3.0506,-2.0733,-1.9712;-.5831,1.5841,-1.2298;3.9743,.6059,-.635;4.1837,1.3882,-1.16;-1.9133,.3781,2.1124;-2.2581,-.001,2.9308;.1305,2.8793,-.2654;.3673,3.7181,-.6799;-1.7722,3.1146,1.6603;-1.8369,2.1613,1.8797;-2.6251,3.338,1.2668;-3.3558,.4777,-.2641;-2.9481,.3883,.6229;-3.6871,-.4045,-.4746;1.9007,1.1956,1.0299;1.3172,1.8336,.5662;1.3862,.374,1.058; 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 CONF134 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 1073.2456667166 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) -0.0325157842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393907 0.000000 1.395671 2.313011 0.000000 1.437214 2.304961 2.297073 0.000000 1.482406 2.337776 2.340669 2.391202 0.000000 2.161026 3.289773 2.687124 2.689173 1.047014 0.000000 2.148487 2.540161 3.259821 2.846832 1.026520 1.713824 0.000000 2.840645 3.955772 2.839467 1.859844 3.618810 3.419952 4.308109 0.000000 4.384096 4.726620 5.656512 3.788954 3.937798 3.995204 3.335445 4.895319 0.000000 5.129926 6.365525 5.491174 4.350559 4.772926 3.950037 5.090024 3.606315 4.418242 0.000000 3.501521 3.460676 4.713768 3.998870 2.546047 3.086361 1.521071 5.579122 3.011784 5.912368 0.000000 3.869324 3.897835 5.173197 4.012431 3.054621 3.446986 2.083166 5.538906 2.123786 5.584867 0.991632 0.000000 3.429428 4.684687 3.618728 3.629821 2.505260 1.459268 3.053622 3.679351 4.572800 3.105712 4.204678 4.417028 0.000000 3.500348 4.850398 3.335264 3.653061 2.929593 1.978903 3.689531 3.286619 5.267869 3.156600 4.993419 5.229943 0.987124 0.000000 3.677282 3.254521 4.903657 4.266867 3.007475 3.756194 2.054024 5.998081 3.541562 6.729609 0.965926 1.562351 5.006772 5.722014 0.000000 3.833148 5.080484 4.203349 3.679595 3.008306 2.021262 3.378715 3.601030 4.071823 2.219162 4.349761 4.339035 0.984384 1.566132 5.208626 0.000000 4.842778 4.985966 6.171799 4.468934 4.262212 4.434423 3.467703 5.750756 0.988248 5.273002 2.696722 1.707305 5.108183 5.890621 3.133183 4.699008 0.000000 5.552168 5.809149 6.826139 5.197930 4.795235 4.807846 4.006577 6.323107 1.554948 5.278278 3.173445 2.240681 5.261605 6.107935 3.731522 4.771329 0.965176 0.000000 3.689696 4.861017 3.443164 2.823278 4.351960 3.983045 5.098858 0.972311 5.606969 3.468180 6.400046 6.354383 3.916263 3.341040 6.879355 3.793986 6.501119 6.993072 0.000000 4.180634 5.202411 3.801823 3.300407 5.061220 4.810137 5.819802 1.548103 6.309848 4.327649 7.121845 7.081505 4.839476 4.220139 7.517046 4.756921 7.205982 7.756384 0.965528 0.000000 4.897503 6.059353 5.444458 4.245271 4.314956 3.505684 4.473220 3.930616 3.706437 0.988241 5.136437 4.778506 2.746056 3.105155 5.997080 1.765491 4.481044 4.410412 4.010991 4.921154 0.000000 5.781117 6.908617 6.348903 5.174207 5.069340 4.236769 5.127758 4.884785 4.091569 1.567701 5.610013 5.197371 3.361211 3.791067 6.512133 2.399912 4.764299 4.497095 4.914638 5.810400 0.965018 0.000000 5.652309 6.927593 5.692260 4.738866 5.678047 4.917631 6.202495 3.346342 5.744586 1.740318 7.231142 6.962529 4.115199 3.742916 7.960019 3.479846 6.677174 6.812299 2.777265 3.399608 2.717413 3.227674 0.000000 4.908634 6.168728 4.871253 3.976956 5.129046 4.470893 5.735237 2.427860 5.576295 2.151840 6.871670 6.669678 3.884426 3.412322 7.526554 3.402101 6.520205 6.788589 1.800021 2.440860 2.997998 3.719295 0.980363 0.000000 6.065920 7.402189 5.926276 5.319056 6.020092 5.178469 6.625353 3.850548 6.492832 2.247905 7.726829 7.545297 4.188678 3.681984 8.484151 3.671389 7.391479 7.486727 3.159634 3.748697 3.186185 3.590012 0.965546 1.543279 0.000000 4.141808 5.488363 3.433678 4.176911 4.129806 3.414505 5.054756 3.136494 6.616251 3.876217 6.487388 6.738636 2.748883 1.764023 7.103782 3.137607 7.340626 7.646959 2.781814 3.411911 4.233505 4.953205 3.628323 3.120553 3.325519 0.000000 3.809118 5.144851 3.178423 3.571421 4.071818 3.466381 4.980070 2.258705 6.245800 3.602896 6.413011 6.572723 3.029702 2.144318 6.983762 3.233503 7.039138 7.418975 1.813709 2.440053 4.058632 4.876093 3.145158 2.440941 3.036439 0.980288 0.000000 4.000177 5.248586 3.030696 4.300145 4.095247 3.548416 5.087909 3.463387 7.063428 4.762687 6.574692 6.947709 3.170406 2.245048 7.100765 3.762908 7.729401 8.101414 3.232826 3.714979 5.040001 5.785804 4.539715 3.943305 4.262249 0.965568 1.542422 0.000000 3.890707 4.580203 4.936279 2.861670 3.800581 3.649791 3.645420 3.440460 1.739043 3.163990 4.019599 3.395984 3.999672 4.427068 4.584140 3.380272 2.723835 3.169325 4.048128 4.726661 2.765185 3.411365 4.191710 3.952778 5.012920 5.460847 4.932388 6.003935 0.000000 4.117367 5.025719 5.006217 3.203980 3.809177 3.392374 3.763459 3.428915 2.229817 2.261974 4.259124 3.714936 3.393442 3.830700 4.970637 2.626637 3.163907 3.375619 3.866024 4.662649 1.787004 2.450759 3.518898 3.432366 4.277411 4.936144 4.503939 5.579955 0.981068 0.000000 2.976983 3.698382 4.019700 1.894316 3.109115 3.088727 3.102420 2.712459 2.211669 3.398216 3.750622 3.321692 3.670353 3.997635 4.235072 3.252134 3.101352 3.711372 3.463910 4.114474 3.099152 3.903975 4.224817 3.775947 4.991951 4.923962 4.356109 5.356601 0.969800 1.541782 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:-.9196,-1.763,-.3226;-2.1022,-2.3122,-.8152;.0359,-2.7415,-.0443;-.3756,-.8658,-1.3049;-1.2231,-1.0231,.9256;-.428,-.497,1.3584;-2.0883,-.4709,.9346;1.4732,-.7526,-1.4729;-2.1879,2.413,-.7382;2.1099,2.3323,.283;-3.3916,.3056,1.0451;-3.3411,1.1382,.5089;.6997,.1663,2.0048;1.4989,-.3723,1.7915;-4.1076,-.215,.6585;.8607,1.0432,1.5877;-3.1117,2.5542,-.4169;-3.0708,3.3335,.1511;2.4401,-.6825,-1.3992;2.8014,-1.1867,-2.1391;1.2299,2.5191,.6919;1.3122,3.3606,1.157;3.5137,1.7357,-.5551;3.1725,.8852,-.9033;4.1847,1.4881,.0936;2.8805,-1.3364,1.2686;2.7965,-1.2045,.3009;2.6495,-2.2627,1.4134;-.6018,1.9869,-1.3101;.0305,2.2336,-.6017;-.577,1.0176,-1.3293; 0.5151828 0.3897558 0.2889727 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= 3.84D-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 -1013.04778041496 -1013.08684657770 -0.039066162738 -1013.08701933278 -0.000172755084 -1013.08717686451 -0.000157531726 -1013.08718706512 -0.000010200609 -1013.08718799287 -0.000000927745 -1013.08718802934 -0.000000036475 -1013.08718804043 -0.000000011091 -1013.08718804051 -0.000000000078 -1013.08718804063 -0.000000000116 -1013.08718804 10 1.009611567027e+03 -4.547780532831e+03 1.451855550728e+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. PT3239S Fri Sep 30 01:03:46 2022 -24.65776 -24.64785 -24.64634 -19.15775 -19.14104 -19.13382 -19.13178 -19.12777 -19.12689 -19.12573 -19.12397 -19.11962 -6.86081 -1.20608 -1.16405 -1.16062 -1.05857 -1.03288 -1.02544 -1.02446 -1.01712 -1.01161 -1.00723 -1.00333 -0.99782 -0.59248 -0.58151 -0.55258 -0.54558 -0.54126 -0.53967 -0.53719 -0.53330 -0.53036 -0.52967 -0.52180 -0.50909 -0.49799 -0.44217 -0.44081 -0.43293 -0.42622 -0.42254 -0.42130 -0.40613 -0.40113 -0.39843 -0.39451 -0.39060 -0.38394 -0.37780 -0.37458 -0.36789 -0.33810 -0.33684 -0.33341 -0.33073 -0.32711 -0.32566 -0.32397 -0.31907 -0.00639 0.01472 0.02360 0.03106 0.04962 0.05642 0.07040 0.07542 0.08407 0.09617 0.10173 0.10964 0.11956 0.12581 0.13166 0.13646 0.14137 0.14664 0.15116 0.15448 0.16130 0.16489 0.16956 0.17366 0.18264 0.18928 0.19146 0.19591 0.19692 0.20908 0.21166 0.21592 0.21971 0.22673 0.23049 0.23719 0.24078 0.24317 0.24894 0.25078 0.25681 0.25799 0.26387 0.26960 0.27356 0.27407 0.28037 0.28210 0.28573 0.28975 0.29255 0.29729 0.30265 0.30908 0.31064 0.31402 0.33187 0.33494 0.34596 0.35225 0.36465 0.36977 0.37644 0.38908 0.39657 0.40610 0.41641 0.42410 0.43795 0.44133 0.45342 0.46191 0.47000 0.48612 0.49173 0.49995 0.50424 0.51196 0.51842 0.52447 0.53204 0.53557 0.53955 0.54249 0.55145 0.56076 0.56573 0.56793 0.57767 0.58555 0.59481 0.60504 0.60885 0.61799 0.62503 0.63251 0.63312 0.64624 0.64997 0.65655 0.66787 0.67369 0.67599 0.69941 0.71127 0.71627 0.72778 0.73794 0.73918 0.75547 0.76352 0.77503 0.78369 0.79727 0.80331 0.81116 0.81792 0.83122 0.83399 0.85058 0.85318 0.85589 0.86897 0.87487 0.88215 0.88576 0.89952 0.90518 0.90615 0.92030 0.92732 0.93695 0.94330 0.94768 0.95686 0.96065 0.97393 0.98418 0.98617 0.98704 0.99928 1.00762 1.01540 1.01819 1.03204 1.03814 1.04259 1.04892 1.05228 1.05520 1.05684 1.06347 1.06890 1.07754 1.09036 1.09277 1.10146 1.10475 1.11110 1.12130 1.12653 1.13598 1.13878 1.14359 1.14651 1.16474 1.16954 1.17287 1.18411 1.18704 1.19046 1.20423 1.21165 1.22143 1.23000 1.23561 1.24319 1.25709 1.25942 1.26746 1.27340 1.27526 1.28710 1.31077 1.31854 1.32107 1.33627 1.34040 1.34827 1.35607 1.36386 1.36896 1.37910 1.38838 1.39588 1.40065 1.40647 1.40993 1.41667 1.42133 1.43536 1.44026 1.45427 1.46659 1.47068 1.48014 1.48384 1.49784 1.51197 1.52041 1.53255 1.54079 1.55425 1.55710 1.56691 1.57637 1.58192 1.58818 1.59146 1.59892 1.60345 1.61547 1.62858 1.64361 1.65166 1.66463 1.67987 1.68684 1.69602 1.70164 1.71494 1.74305 1.75819 1.76493 1.78353 1.80185 1.80972 1.83261 1.84031 1.85350 1.87487 1.88259 1.90200 1.92556 1.92773 1.98748 1.99972 2.01677 2.05780 2.06587 2.08426 2.11290 2.13358 2.14910 2.19288 2.19968 2.24096 2.25576 2.27349 2.27921 2.29601 2.30205 2.31818 2.32427 2.33707 2.37883 2.38476 2.40085 2.54229 2.57384 2.62170 2.64373 2.69866 2.71176 2.72708 2.74107 2.75078 2.75687 2.76743 2.78695 2.80223 2.82302 2.82611 2.84205 2.84617 2.85787 2.89715 2.90058 2.93474 2.96179 2.99238 3.01701 3.07801 3.11986 3.13067 3.13777 3.15159 3.16649 3.19571 3.20184 3.21360 3.22893 3.23400 3.25540 3.26064 3.28338 3.30132 3.31907 3.32942 3.33422 3.34098 3.35758 3.36664 3.38187 3.38512 3.39491 3.40356 3.42924 3.43975 3.44825 3.45097 3.45335 3.46029 3.47132 3.47887 3.49424 3.50095 3.51390 3.52182 3.53392 3.55029 3.56205 3.57036 3.58103 3.59641 3.60810 3.61382 3.65329 3.68547 3.73706 3.77140 3.79048 3.81583 3.83601 3.85169 3.87180 3.87680 3.95611 3.98988 4.01422 4.02115 4.02367 4.03369 4.05142 4.08201 4.11491 4.13225 4.13742 4.14584 4.15989 4.17331 4.18405 4.21618 4.22110 4.23220 4.24195 4.24650 4.27408 4.30057 4.30684 4.33164 4.34865 4.36233 4.37391 4.39395 4.43467 4.47300 4.62859 4.63130 4.64167 4.64380 4.64637 4.65861 4.66089 4.66187 4.66941 4.67684 4.69161 4.71032 4.72774 4.75060 4.75816 4.77746 4.78855 4.80563 4.81072 4.82702 4.83594 4.85965 4.86279 4.87397 4.89114 4.89730 4.91052 4.92237 4.95817 4.96562 4.97481 4.99771 5.01696 5.04204 5.04249 5.05070 5.05789 5.07963 5.10000 5.11505 5.14579 5.15208 5.15710 5.16719 5.17778 5.18803 5.20356 5.21010 5.21471 5.24354 5.25784 5.26448 5.27509 5.28353 5.29460 5.29984 5.30384 5.32057 5.32920 5.34191 5.34517 5.35525 5.36213 5.36981 5.39320 5.39609 5.40393 5.41869 5.42462 5.42687 5.43371 5.45168 5.45792 5.47853 5.49614 5.50654 5.51048 5.51742 5.55965 5.56835 5.57100 5.58208 5.58471 5.58997 5.59323 5.59706 5.60465 5.61389 5.61853 5.64810 5.65731 5.67010 5.69814 5.70712 5.71645 5.72645 5.73949 5.77212 5.78310 5.79134 5.80806 5.81486 5.83260 5.87924 5.88577 5.90535 5.92743 5.94559 5.98452 6.09063 6.38801 6.45507 6.48474 6.49990 6.53523 6.62690 6.63938 6.64581 6.64980 6.66519 6.68694 6.71756 6.72967 6.74361 6.75504 6.82273 6.86303 6.89780 6.91787 6.93023 6.94381 6.95214 6.96303 6.98015 6.98734 6.99307 7.00076 7.00733 7.02059 7.03650 7.04586 7.05165 7.06829 7.07975 7.10125 7.12193 7.15932 7.17189 7.17823 7.22874 7.34967 7.37261 7.39293 7.44503 7.47216 7.66144 8.03255 8.05494 14.37177 14.38186 14.38354 14.38597 14.39290 14.39460 14.39856 14.40570 14.40750 14.41720 14.42295 14.42538 14.43093 14.43668 14.44513 14.44717 14.44840 14.45313 14.45556 14.45896 14.46614 14.47541 14.49685 14.50264 14.50974 14.52271 14.61737 14.66911 14.67321 14.67480 14.67709 14.68464 14.68557 14.69965 14.70242 14.78726 14.92072 15.04107 15.04755 15.05343 15.05854 15.06962 15.07697 15.08087 15.09029 15.99983 19.32529 19.34058 19.35996 19.36210 19.37053 19.38869 19.40968 19.42809 19.45614 19.47392 19.49069 19.56598 19.57333 19.61603 19.62936 50.01577 50.02090 50.02603 50.03048 50.04732 50.06722 50.07054 50.09238 50.13328 66.98609 67.06731 67.07760 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 1.240700 -0.451172 -0.431085 -0.440023 -1.305135 0.770770 0.703095 0.330655 0.518828 0.488073 -0.817719 0.522405 -0.957958 0.476526 0.296025 0.463408 -0.836961 0.294707 -0.655422 0.304276 -0.782714 0.306212 -0.752601 0.450868 0.288879 -0.725733 0.440903 0.279362 -0.806057 0.441922 0.344968 -0.00000 4.9596 4.0855 1.7128 6.6500 -71.0431 -79.9175 -90.5790 -7.7347 -7.4707 13.4876 9.4701 0.5957 -10.0658 -7.7347 -7.4707 13.4876 14.5330 76.6023 -28.4221 27.4492 -14.3859 5.6619 24.7241 -20.1751 53.6720 18.2587 -2094.9376 -1389.7002 -687.9611 42.7400 -54.1860 -111.3752 123.1308 -40.2469 51.3288 -631.3232 -536.5599 -360.9722 113.6376 -8.8320 -20.8420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-211 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.087188 RMSD=2.309e-09 Dipole=-0.9397549,2.4417033,-0.0030425 Quadrupole=3.5163321,-1.0532236,-2.4631085,0.2676388,-13.447022,-5.1668423 PG=C01 [X(B1F3H18O9)] 0 -0.0530038127 -2.0075263429 0.000076829 0 0.7593734906 -3.1373588414 0.0806828182 0 -1.4091735544 -2.3332835105 0.0509141658 0 0.2450198395 -1.1372550444 1.1043386794 0 0.2238762555 -1.3135531372 -1.2802616254 0 -0.269928634 -0.4026534301 -1.4307828596 0 1.2065789177 -1.261190272 -1.5723188646 0 -1.1459783727 -0.166112755 1.8665888788 0 3.2438946543 0.8820926091 -0.0293091989 0 -0.5634293147 3.0805565404 0.4087546725 0 2.6309605329 -1.2134877555 -2.1038446802 0 3.1699095876 -0.5649007057 -1.5821146758 0 -1.0221299314 0.8237393135 -1.6749477776 0 -1.8869924609 0.7167164102 -1.211296328 0 3.0505891213 -2.0733256822 -1.9711624878 0 -0.5830964874 1.584058515 -1.229777183 0 3.9743195907 0.6058784359 -0.6349658712 0 4.1837007524 1.3882245234 -1.1599987663 0 -1.9133332001 0.3780539929 2.1124305951 0 -2.258128183 -0.000997759 2.9307710293 0 0.1305418603 2.8793286321 -0.2654351835 0 0.367265888 3.7180633293 -0.6798577044 0 -1.7721939464 3.114635952 1.6603276828 0 -1.8368667365 2.1613327532 1.8797408738 0 -2.6251225815 3.3380388289 1.2667757841 0 -3.3558105864 0.4776821568 -0.2640836017 0 -2.9480991375 0.3882809787 0.6229018037 0 -3.6870781134 -0.4045185604 -0.4745696958 0 1.9007200857 1.1956114382 1.0298691565 0 1.3172469372 1.8336452409 0.566225342 0 1.3861985725 0.3740364258 1.0580382012