Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization 9-agua-BF3/ CONF39 gas EM64L-G16RevC.01 13-Mar-2024 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 opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6932,-1.2823,1.071;.4501,-2.6207,.7741;-.4379,-.5147,.7871;1.0177,-1.1605,2.4362;2.6187,-1.1815,.4369;-2.095,.9378,1.1437;-1.0486,-2.6064,-.8818;-1.247,2.3244,-.0674;1.8044,-1.075,-2.9321;-2.7112,.9424,-.2565;1.4058,-.7868,-1.4443;-.4571,-1.951,-2.1224;1.4654,2.0082,1.6455;1.8145,1.1123,.4419;.949,.573,3.1591;1.8512,1.5783,3.8864;-1.3995,.9651,-2.6018;.1164,.7134,-2.7113;.44,2.4483,-.0146;-.4169,2.2522,-1.4702;-3.5554,-.2712,-2.2008;-2.2401,-.9486,-1.6848;1.7881,-.7434,.2324;-2.4641,1.5336,.4833;1.0751,-.8009,-2.3731;-1.2898,-2.2958,-1.7615;1.6263,2.0406,.6747;1.1082,1.5205,3.2832;-.5488,1.4279,-2.7148;-.4313,2.7101,-.5446;-2.7253,-.082,-1.759; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121523/Gau-226389.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121523/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF39 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF39 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 R33 R34 1 1 1 1 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 26 24 30 25 24 31 23 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.3923 1.3961 1.4085 1.4807 1.8794 0.961 0.9629 0.9636 1.5524 1.0208 0.9589 0.9787 1.8185 1.7202 0.986 1.9323 0.9708 0.9846 1.7457 1.8676 0.9753 0.9687 0.9588 0.975 1.888 1.8239 0.9762 1.4314 1.0529 1.4987 1.0327 0.9592 1.6505 0.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 25 4 29 1 1 1 5 5 11 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 4 12 15 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 26 28 31 5 11 14 11 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 110.1014 109.2731 110.9904 109.6411 106.4877 110.312 116.3688 160.0209 160.9727 158.0839 110.6422 112.24 107.9694 112.8339 114.6396 97.9052 104.9497 103.9715 103.7373 107.3501 120.5662 121.9424 98.7552 109.8201 95.8204 103.8395 111.3902 102.7807 103.6251 110.4064 108.4266 100.7604 114.5084 105.4846 104.2774 103.981 109.8525 109.3863 105.2224 109.2386 92.9183 119.8932 115.1402 120.7652 100.0034 106.517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 24 23 27 23 25 27 29 26 24 24 23 27 23 25 27 29 26 8 10 11 13 14 18 19 20 22 8 10 11 13 14 18 19 20 22 30 31 25 28 27 29 30 30 31 30 31 25 28 27 29 30 30 31 1 1 6 1 6 3 2 1 3 1 1 6 1 6 3 2 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.2903 173.5257 165.4072 166.8863 166.6393 178.023 174.4714 182.1946 171.3533 192.0055 182.1289 179.1168 174.6836 186.7688 181.5016 187.4761 170.9405 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 14 14 14 1 1 5 5 11 11 6 6 10 10 6 6 6 8 8 8 26 26 26 25 25 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 4 4 31 31 29 29 29 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 12 12 12 12 12 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 15 15 17 17 17 17 17 27 27 27 27 29 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 15 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 25 25 25 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 30 15 15 15 5 11 14 5 11 14 5 11 14 28 9 12 18 9 12 18 9 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 9 11 18 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 13 16 18 20 10 21 22 8 20 8 20 8 19 8 19 -164.6728 -43.9174 73.0463 -65.0751 61.9421 168.7299 175.0932 -57.8896 48.8981 56.1894 -176.7934 -70.0057 -53.6251 -139.3073 -13.3038 84.5918 -13.4838 112.5197 -149.5847 108.3297 -125.6668 -27.7711 41.6574 -71.8088 -80.497 166.0368 157.3268 43.8606 -6.756 107.8633 -114.228 0.3912 -113.4163 119.5458 -13.2055 -6.8065 -133.8444 93.4043 169.7732 53.5815 -57.552 -70.0964 46.0743 131.5647 -121.6574 -99.4555 7.3224 0.2794 107.0573 18.5884 114.4439 -121.1144 -91.3876 4.4679 128.9096 -19.015 91.3261 92.8519 -156.807 26.3138 -93.0797 64.1296 -50.9881 52.7493 -179.5809 -63.415 -34.9689 -148.9448 77.6371 -36.3389 6.4693 121.5338 -102.9645 12.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1108.2889232367 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= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 28 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00164 0.00247 0.00316 0.00419 0.00513 0.00542 0.00685 0.00782 0.01065 0.01202 0.01357 0.01668 0.01834 0.02039 0.02199 0.02317 0.02594 0.02663 0.02928 0.03182 0.03340 0.03508 0.03805 0.03929 0.04206 0.04353 0.04478 0.04777 0.04819 0.05128 0.05174 0.05364 0.05449 0.05791 0.05965 0.06355 0.06441 0.06683 0.06943 0.07090 0.07305 0.07489 0.07601 0.08072 0.08104 0.08359 0.08476 0.08528 0.09130 0.09323 0.09637 0.09872 0.10374 0.10879 0.11216 0.12018 0.12766 0.14794 0.15187 0.17484 0.18209 0.19667 0.20759 0.28960 0.30266 0.38577 0.39252 0.41475 0.43262 0.43431 0.46154 0.46843 0.47596 0.48342 0.49305 0.50073 0.50772 0.52361 0.53009 0.54092 0.54989 0.55118 0.55324 0.55698 0.55865 0.60379 -1.53261656e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65617 2.67134 2.67392 2.79514 3.48961 1.81975 1.83156 1.83383 2.93461 1.93710 1.81814 1.85060 3.48855 3.26625 1.86997 3.64064 1.83904 1.85636 3.37482 3.48492 1.85063 1.83891 1.81640 1.84682 3.54925 3.46356 1.84777 2.76856 1.97941 2.91887 1.93692 1.81838 3.14549 1.88628 1.90737 1.92127 1.94224 1.91321 1.86045 1.91825 1.96522 2.75910 2.80126 2.77870 1.91965 1.97343 1.85203 1.99037 1.98385 1.73435 1.78457 1.80867 1.84827 1.87099 2.13737 2.13692 1.71918 1.93557 1.61629 1.80533 2.02297 1.84802 1.80413 1.94310 1.89642 1.83288 2.23756 1.86127 1.82916 1.84504 1.94077 1.88997 1.81395 1.89115 1.60493 2.13462 1.92301 2.16512 1.72428 1.86473 3.03147 2.92005 2.97676 2.81145 2.94698 2.92279 3.08755 3.03355 3.10605 2.99108 3.35216 3.17001 3.16495 3.04830 3.23022 3.16846 3.29256 2.95549 -2.78025 -0.68168 1.35765 -1.31561 0.93169 2.81479 2.88936 -1.14652 0.73658 0.81728 3.06458 -1.33550 -0.60636 -2.45117 -0.21328 1.42826 -0.23616 2.00173 -2.63992 1.89887 -2.14643 -0.50489 0.75261 -1.25257 -1.33216 2.94585 2.78878 0.78360 -0.23786 1.72432 -2.10163 -0.13944 -1.82159 2.15110 -0.10561 -0.01216 -2.32266 1.70382 2.90698 0.87002 -1.07750 -1.13345 1.00189 2.25056 -2.11940 -1.76675 0.14648 -0.04427 1.86895 0.28589 1.90790 -2.14293 -1.67127 -0.04927 2.18310 -0.19676 1.94426 1.74034 -2.40182 0.04909 -2.36750 1.15796 -0.89407 0.85243 -3.12779 -1.08081 -0.66632 -2.60587 1.30011 -0.63944 0.18019 2.14522 -1.75959 0.20544 -0.00001 -0.00006 0.00006 0.00006 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 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0.00002 0.00001 -0.00005 0.00003 0.00001 0.00019 0.00002 -0.00003 -0.00005 0.00029 -0.00008 -0.00014 0.00007 0.00001 0.00005 0.00007 -0.00006 -0.00005 0.00007 -0.00013 0.00030 -0.00042 0.00011 0.00001 0.00002 -0.00011 0.00039 0.00026 0.00011 -0.00038 -0.00016 -0.00005 -0.00008 0.00024 -0.00010 -0.00004 0.00034 0.00019 0.00019 -0.00019 -0.00016 0.00003 -0.00007 -0.00012 0.00009 -0.00001 0.00088 0.00051 0.00045 0.00080 0.00044 0.00037 0.00083 0.00046 0.00040 0.00123 -0.00003 -0.00011 -0.00007 -0.00028 -0.00036 -0.00032 -0.00012 -0.00019 -0.00016 -0.00026 -0.00022 -0.00061 -0.00057 -0.00034 -0.00030 0.00027 0.00027 0.00021 0.00021 -0.00002 -0.00020 -0.00004 0.00008 -0.00010 0.00007 0.00031 0.00035 0.00040 -0.00080 -0.00056 0.00021 0.00028 0.00002 0.00009 0.00004 0.00011 0.00035 0.00019 0.00029 0.00019 0.00004 0.00013 0.00033 0.00035 0.00067 0.00069 -0.00168 -0.00149 -0.00026 -0.00037 0.00015 0.00050 0.00060 0.00015 0.00021 0.00023 0.00029 -0.00002 -0.00011 -0.00007 -0.00016 -0.00001 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0.00025 0.00008 -0.00019 0.00007 0.00001 -0.00002 0.00013 -0.00002 -0.00004 0.00010 -0.00009 0.00016 -0.00017 -0.00001 0.00005 0.00001 0.00007 0.00013 0.00022 -0.00004 -0.00032 -0.00029 -0.00011 -0.00006 0.00016 -0.00020 0.00008 0.00035 -0.00008 0.00016 -0.00028 -0.00023 -0.00008 -0.00004 -0.00022 0.00007 -0.00003 0.00084 0.00047 0.00043 0.00069 0.00032 0.00028 0.00072 0.00035 0.00031 0.00139 0.00005 -0.00003 -0.00003 -0.00028 -0.00036 -0.00036 -0.00013 -0.00021 -0.00021 -0.00036 -0.00027 -0.00062 -0.00052 -0.00035 -0.00026 0.00017 0.00025 0.00017 0.00024 0.00002 0.00005 0.00005 -0.00014 -0.00012 -0.00012 0.00032 0.00039 0.00033 -0.00070 -0.00057 0.00024 0.00022 0.00009 0.00007 0.00008 0.00006 0.00028 0.00019 0.00019 0.00020 0.00012 0.00012 0.00044 0.00053 0.00068 0.00077 -0.00183 -0.00171 -0.00027 -0.00041 0.00041 0.00054 0.00059 0.00023 0.00026 0.00023 0.00026 -0.00004 -0.00006 -0.00009 -0.00010 2.65603 2.67108 2.67404 2.79549 3.48861 1.81974 1.83156 1.83384 2.93461 1.93712 1.81815 1.85061 3.48846 3.26593 1.87003 3.64040 1.83906 1.85638 3.37449 3.48468 1.85066 1.83895 1.81640 1.84684 3.54878 3.46344 1.84778 2.76876 1.97932 2.91870 1.93695 1.81838 3.14561 1.88628 1.90755 1.92131 1.94215 1.91327 1.86041 1.91810 1.96528 2.75925 2.80138 2.77883 1.91964 1.97348 1.85218 1.99007 1.98412 1.73423 1.78437 1.80870 1.84842 1.87093 2.13742 2.13689 1.71916 1.93562 1.61630 1.80534 2.02309 1.84799 1.80410 1.94301 1.89666 1.83296 2.23737 1.86134 1.82917 1.84502 1.94090 1.88994 1.81391 1.89125 1.60484 2.13478 1.92284 2.16512 1.72434 1.86473 3.03154 2.92018 2.97698 2.81141 2.94665 2.92250 3.08744 3.03349 3.10621 2.99088 3.35224 3.17037 3.16487 3.04847 3.22993 3.16823 3.29248 2.95545 -2.78047 -0.68161 1.35762 -1.31477 0.93216 2.81522 2.89006 -1.14620 0.73686 0.81800 3.06493 -1.33519 -0.60497 -2.45112 -0.21331 1.42823 -0.23644 2.00137 -2.64028 1.89873 -2.14665 -0.50510 0.75224 -1.25284 -1.33277 2.94532 2.78843 0.78334 -0.23769 1.72457 -2.10146 -0.13920 -1.82156 2.15115 -0.10556 -0.01230 -2.32278 1.70370 2.90730 0.87041 -1.07717 -1.13415 1.00132 2.25080 -2.11918 -1.76666 0.14655 -0.04419 1.86901 0.28617 1.90809 -2.14273 -1.67107 -0.04915 2.18321 -0.19632 1.94479 1.74102 -2.40106 0.04725 -2.36920 1.15768 -0.89448 0.85285 -3.12725 -1.08022 -0.66609 -2.60561 1.30034 -0.63918 0.18015 2.14517 -1.75968 0.20534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.001483 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.644530e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 26 24 30 25 24 31 23 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4056 1.4136 1.415 1.4791 1.8466 0.963 0.9692 0.9704 1.5529 1.0251 0.9621 0.9793 1.8461 1.7284 0.9895 1.9265 0.9732 0.9823 1.7859 1.8441 0.9793 0.9731 0.9612 0.9773 1.8782 1.8328 0.9778 1.4651 1.0475 1.5446 1.025 0.9622 1.6645 0.9982 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 25 4 29 1 1 1 5 5 11 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 4 12 15 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 26 28 31 5 11 14 11 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.2841 110.0809 111.2823 109.6189 106.5959 109.9074 112.5989 158.0845 160.5004 159.208 109.9878 113.0693 106.1137 114.0396 113.6664 99.3709 102.2482 103.6291 105.8982 107.2001 122.4621 122.4364 98.5019 110.8998 92.6067 103.4375 115.9075 105.8837 103.369 111.3316 108.6568 105.016 128.2027 106.643 104.803 105.7132 111.1977 108.2871 103.9317 108.3548 91.9557 122.3049 110.1803 124.0523 98.7941 106.8409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 24 23 27 23 25 27 29 26 24 24 23 27 23 25 27 29 8 10 11 13 14 18 19 20 22 8 10 11 13 14 18 19 20 30 31 25 28 27 29 30 30 31 30 31 25 28 27 29 30 30 1 1 6 1 6 3 2 1 3 1 1 6 1 6 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3066 170.556 161.0842 168.8494 167.4638 176.9034 173.8094 177.9634 171.3762 192.0647 181.6285 181.338 174.655 185.0778 181.5395 188.6496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 14 14 14 1 1 5 5 11 11 6 6 10 10 6 6 6 8 8 8 26 26 26 25 25 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 4 4 31 31 29 29 29 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 12 12 12 12 12 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 15 15 17 17 17 17 17 27 27 27 27 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 15 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 25 25 25 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 15 15 15 5 11 14 5 11 14 5 11 14 28 9 12 18 9 12 18 9 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 9 11 18 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 13 16 18 20 10 21 22 8 20 8 20 8 19 8 -159.2965 -39.0574 77.7878 -75.3787 53.3819 161.2758 165.5484 -65.691 42.2029 46.8268 175.5874 -76.5188 -34.7419 -140.4414 -12.2201 81.8332 -13.5307 114.6906 -151.2561 108.7971 -122.9816 -28.9283 43.1213 -71.7672 -76.3269 168.7845 159.7854 44.8969 -13.6284 98.7965 -120.4143 -7.9894 -104.3692 123.249 -6.0507 -0.6968 -133.0786 97.6217 166.5575 49.8485 -61.7362 -64.9421 57.4042 128.9474 -121.4329 -101.2272 8.3925 -2.5367 107.083 16.3806 109.3144 -122.7806 -95.7567 -2.8228 125.0822 -11.2736 111.398 99.714 -137.6143 2.8125 -135.6477 66.3462 -51.2262 48.8407 -179.2092 -61.926 -38.1772 -149.3053 74.491 -36.6372 10.324 122.9121 -100.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0347936103 0 0 0 0 0 0 0 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6932,-1.2823,1.071;.4501,-2.6207,.7741;-.4378,-.5147,.7871;1.0177,-1.1605,2.4362;2.6187,-1.1815,.4369;-2.095,.9378,1.1437;-1.0486,-2.6064,-.8818;-1.247,2.3244,-.0674;1.8044,-1.075,-2.9321;-2.7112,.9424,-.2565;1.4058,-.7868,-1.4443;-.4571,-1.951,-2.1224;1.4654,2.0082,1.6455;1.8145,1.1123,.4419;.949,.573,3.1591;1.8512,1.5783,3.8864;-1.3994,.9651,-2.6017;.1164,.7134,-2.7113;.44,2.4483,-.0146;-.4169,2.2522,-1.4702;-3.5554,-.2712,-2.2008;-2.2401,-.9486,-1.6848;1.7881,-.7434,.2324;-2.4641,1.5336,.4833;1.0751,-.8009,-2.3731;-1.2898,-2.2958,-1.7615;1.6263,2.0406,.6747;1.1082,1.5205,3.2832;-.5488,1.4279,-2.7148;-.4313,2.7101,-.5447;-2.7253,-.082,-1.759; 0.000000 1.392274 0.000000 1.396104 2.285521 0.000000 1.408521 2.284060 2.292376 0.000000 2.029672 2.624417 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2626,-1.3161,-.2223;-.6773,-2.5381,-.5962;-.5661,-.2551,-.8447;-2.6215,-1.2878,-.6158;-1.7915,-1.6478,1.701;.0972,1.1747,-1.9517;1.2453,-2.3503,-.8948;.5888,2.4528,-.4977;1.5502,-1.6949,2.861;1.6159,1.3658,-1.9002;.463,-1.2325,1.8256;2.0471,-1.991,.3525;-2.3091,1.751,.7947;-1.4171,.7129,1.4987;-3.2916,.4291,-.7298;-4.3888,1.5138,-.5673;2.9039,.9556,.4117;2.1907,.3865,1.6635;-.3462,2.2955,.889;1.328,2.1518,.906;3.8352,.2238,-1.841;2.6926,-.6331,-1.1784;-1.1558,-1.0936,1.2361;.7749,1.867,-1.9238;1.4334,-1.2442,2.019;2.1377,-2.0961,-.6107;-1.5612,1.6789,1.4275;-3.4388,1.3712,-.5353;2.5075,1.2212,1.2646;.548,2.6793,.5012;3.0146,.2971,-1.3438; 0.5518081 0.4270527 0.3436168 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= 406 404 404 404 406 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= 1.67D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 2.21844631e-01 -3.50436231e-01 9.99039704e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.003809791 -0.001630321 -0.000439057 -0.002434920 -0.007211375 -0.004734747 -0.008679492 0.007487151 -0.002363811 0.002686457 0.003420368 0.007179475 0.001112224 -0.001109168 0.001003482 0.001678651 -0.003140765 0.002312828 0.002005676 -0.002005889 0.004869471 0.001230908 0.000375465 -0.000475865 0.002698565 -0.000970904 -0.001716040 -0.000429840 -0.001886263 -0.001181465 0.002182519 -0.000633015 0.003956163 0.003178883 0.000728140 -0.001202695 0.000444375 0.000497935 0.000893683 0.000501485 -0.004144271 -0.000502718 -0.000378644 -0.005708709 -0.000249556 0.001908284 0.000486433 0.003293315 -0.002077226 -0.001444651 0.000114339 0.001339190 -0.001974157 -0.000620072 -0.001018829 0.000610679 -0.000932001 0.000192785 0.001116492 0.002124155 -0.002967943 -0.000859026 -0.001510866 -0.000159082 -0.001910032 -0.000260050 0.001187948 0.003598972 -0.002474570 -0.001066918 0.002127188 -0.000287315 -0.004814111 0.000994532 -0.001851070 -0.002091923 0.000814378 -0.001267629 0.000696825 0.001703721 0.000336016 -0.001307093 0.003218422 -0.002400338 0.000116940 0.001117336 -0.001636033 -0.000636602 0.002171522 -0.000607641 0.001091115 0.004159815 0.000630613 0.008679492 0.002586579 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99705173588 -1012.99705248192 -0.000000746045 -1012.99705247484 0.000000007080 -1012.99705249628 -0.000000021435 -1012.99705249653 -0.000000000249 -1012.99705249654 -0.000000000013 -1012.99705250 6 1.009875970438e+03 -4.625512290706e+03 1.490916233412e+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) PT25791.600S Wed Mar 13 08:50:26 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.877067 -0.375012 -0.427962 -0.389102 0.299495 0.261908 0.288114 0.434524 0.299130 0.356949 0.378674 0.329310 0.393759 0.347118 0.305149 0.273422 0.316966 0.364152 0.526428 0.445560 0.308037 0.413696 -0.810658 -0.541794 -0.729099 -0.574377 -0.712455 -0.599735 -0.599122 -0.682176 -0.777966 -0.00000 -24.64834 -24.64702 -24.64188 -19.18147 -19.16150 -19.15190 -19.14443 -19.14394 -19.14161 -19.14142 -19.13926 -19.13273 -6.86184 -1.20289 -1.16075 -1.15698 -1.08925 -1.05322 -1.04448 -1.03843 -1.03247 -1.02973 -1.02590 -1.01919 -1.01709 -0.58956 -0.58705 -0.57859 -0.57752 -0.56680 -0.56113 -0.55366 -0.55128 -0.54824 -0.54090 -0.52755 -0.50587 -0.50300 -0.46439 -0.45753 -0.44347 -0.43451 -0.43102 -0.42176 -0.41732 -0.41344 -0.40907 -0.40437 -0.39663 -0.38804 -0.38539 -0.37186 -0.37030 -0.35718 -0.34946 -0.34117 -0.34016 -0.33890 -0.33754 -0.33610 -0.33042 -0.02555 0.00205 0.00679 0.02931 0.03810 0.04901 0.06644 0.06897 0.08147 0.08826 0.09613 0.10887 0.11661 0.12162 0.12317 0.12810 0.13719 0.14226 0.14550 0.15120 0.16122 0.16554 0.17201 0.17728 0.17876 0.18156 0.19371 0.19760 0.20131 0.20622 0.21475 0.21526 0.21919 0.22278 0.22683 0.23130 0.23501 0.23784 0.24382 0.24928 0.25390 0.25552 0.26190 0.26798 0.27028 0.27508 0.28150 0.28355 0.28826 0.29597 0.30228 0.30278 0.31033 0.31282 0.32699 0.33941 0.35177 0.35757 0.36780 0.37202 0.37790 0.39466 0.41317 0.41385 0.42823 0.44565 0.44981 0.45733 0.46736 0.47688 0.48552 0.49761 0.49946 0.51132 0.52154 0.52811 0.53377 0.54378 0.54986 0.55340 0.56521 0.56778 0.57688 0.57766 0.59466 0.60460 0.60881 0.61673 0.62174 0.63710 0.64723 0.65316 0.67242 0.68428 0.69022 0.77464 0.92186 0.93349 0.93860 0.95198 0.95800 0.96597 0.97218 0.97815 0.98244 0.99094 0.99107 0.99833 1.01283 1.02427 1.03307 1.03917 1.04753 1.05212 1.05682 1.06741 1.07602 1.08193 1.09004 1.09648 1.10317 1.11976 1.14075 1.16479 1.18806 1.20869 1.22795 1.24332 1.25627 1.26493 1.28068 1.29176 1.29742 1.30431 1.31784 1.32619 1.33944 1.35397 1.36066 1.37676 1.37987 1.39390 1.39530 1.40203 1.40955 1.42037 1.42372 1.43913 1.44239 1.45379 1.46422 1.47588 1.48575 1.49364 1.52081 1.52285 1.52936 1.53486 1.56241 1.56932 1.58204 1.60690 1.61358 1.62075 1.62810 1.64389 1.65909 1.66926 1.68222 1.70532 1.71068 1.71199 1.73596 1.74484 1.76305 1.77428 1.77845 1.80473 1.81784 1.83101 1.86165 1.92446 2.01037 2.01908 2.02572 2.02689 2.08295 2.12844 2.14554 2.15934 2.19008 2.20527 2.20876 2.21791 2.25017 2.27238 2.27880 2.29559 2.31886 2.33394 2.36150 2.37130 2.39604 2.41405 2.44494 2.45046 2.48054 2.51323 2.51654 2.61139 2.63812 2.64118 2.65320 2.68053 2.69406 2.71475 2.72489 2.73265 2.75577 2.78940 2.81805 2.83394 2.85672 2.92477 3.05145 3.05815 3.06756 3.09321 3.09735 3.11444 3.11907 3.12713 3.13502 3.13960 3.14530 3.15467 3.16678 3.17082 3.19540 3.21114 3.21890 3.27765 3.28683 3.29504 3.30329 3.32135 3.33176 3.33811 3.34060 3.35180 3.49682 3.52127 3.65356 3.65974 3.67408 3.70056 3.71126 3.72090 3.75025 3.77981 3.80439 3.81187 3.81692 3.84175 3.85332 3.86582 3.86984 3.87885 3.88341 3.89253 3.89774 3.90693 3.90786 3.92815 3.93177 3.93813 3.96539 3.97433 4.09301 4.23345 4.25199 4.36865 4.65529 4.71966 4.95838 4.97308 4.97582 4.99356 5.00025 5.01667 5.01981 5.12092 5.19957 5.30930 5.36474 5.38299 5.38628 5.41215 5.43057 5.45045 5.47639 5.55796 5.62113 5.63281 5.64934 5.65353 5.65543 5.67617 5.69923 5.72110 5.78080 6.33706 6.34944 6.40139 6.43078 6.45412 6.49769 6.52265 6.65194 6.68088 14.56644 49.86711 49.88284 49.89479 49.90209 49.91486 49.92628 49.92991 49.95131 49.96535 66.82714 66.85053 66.86702 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.870529 -0.376766 -0.440397 -0.358016 0.305881 0.277651 0.295137 0.426116 0.303753 0.357410 0.367776 0.320970 0.371953 0.343710 0.295433 0.289211 0.328381 0.368667 0.512822 0.446860 0.314226 0.401808 -0.814812 -0.551461 -0.722208 -0.581705 -0.679115 -0.616539 -0.624900 -0.660637 -0.771738 -0.00000 1.10286187e-01 -3.49549263e-01 9.17802410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2803 -0.8885 2.3328 2.5120 -65.3035 -93.7438 -75.7871 -4.3022 -5.2740 -10.7519 12.9747 -15.4657 2.4910 -4.3022 -5.2740 -10.7519 -41.3498 -11.7572 18.5877 -11.5083 19.1701 -28.5441 15.6057 -40.5520 20.3058 -1.1978 -1430.3441 -1474.0310 -696.1623 -96.5249 -93.1387 -0.8910 -41.0003 13.3368 -50.5928 -574.5871 -401.6179 -359.2286 -76.3037 5.2678 -12.2502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9970525 7.257E-9 2.186E-5 8.9306977,-13.7031543,4.7724566,-1.1788428,3.6077059,6.6552644 C01 [X(B1F3H18O9)] 0.7621275 -0.1628105 -0.6077528 -0.000124553 -0.000013183 -0.000022008 0.000006829 0.000006164 -0.000007389 0.000049040 -0.000034787 0.000007839 0.000024584 0.000023050 0.000066567 0.000000238 -0.000013229 -0.000002042 0.000018177 -0.000005968 -0.000000185 0.000007513 -0.000008057 0.000013200 -0.000009032 -0.000018336 0.000031492 0.000011157 0.000001727 -0.000005404 -0.000009752 -0.000007833 0.000006567 0.000017411 -0.000003127 0.000024082 0.000004513 0.000014608 0.000021004 -0.000001296 0.000010863 0.000005592 0.000006334 -0.000012647 -0.000008137 0.000017439 -0.000033169 -0.000016878 0.000005859 0.000006122 0.000000553 -0.000016169 0.000004142 0.000022176 -0.000001010 -0.000007237 -0.000011256 -0.000001372 -0.000002819 0.000020540 -0.000016025 -0.000015910 -0.000024998 -0.000007066 -0.000002341 -0.000006701 0.000008397 -0.000020028 -0.000000301 0.000032498 0.000041522 -0.000036115 -0.000016816 0.000028809 -0.000026203 -0.000017208 0.000007268 -0.000012974 -0.000014562 -0.000000431 -0.000022213 0.000003965 0.000006964 -0.000009982 -0.000022221 -0.000003290 0.000000472 0.000019867 0.000012148 0.000000958 0.000015968 0.000021052 -0.000007654 0.000007296 0.000017951 -0.000000601 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7143,-1.2307,1.0697;.3293,-2.5281,.69;-.3758,-.3489,.8902;1.1152,-1.2205,2.4267;2.6419,-1.1452,.4647;-1.9174,.798,1.0235;-.9843,-2.4913,-.757;-1.2342,2.3185,-.077;1.8098,-1.1097,-2.9735;-2.7273,.9267,-.27;1.4537,-.8159,-1.4719;-.4598,-1.9256,-2.0733;1.5184,2.0223,1.6247;1.8185,1.1074,.424;1.0493,.4672,3.1734;1.5621,1.6109,4.0875;-1.4407,.9311,-2.6188;.0802,.6578,-2.7267;.4369,2.4852,-.041;-.4201,2.2722,-1.4707;-3.6492,-.2794,-2.2519;-2.3261,-.9333,-1.7037;1.8117,-.7251,.2166;-2.3921,1.4505,.4865;1.0939,-.8324,-2.3936;-1.2792,-2.2259,-1.6427;1.6506,2.045,.6516;1.1059,1.4348,3.26;-.5788,1.3801,-2.7216;-.4357,2.7425,-.5601;-2.8146,-.0707,-1.821; Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization 9-agua-BF3/ CONF39 gas 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7143,-1.2307,1.0697;.3293,-2.5281,.69;-.3758,-.3489,.8902;1.1152,-1.2205,2.4267;2.6419,-1.1452,.4647;-1.9174,.798,1.0235;-.9843,-2.4913,-.757;-1.2342,2.3185,-.077;1.8098,-1.1097,-2.9735;-2.7273,.9267,-.27;1.4537,-.8159,-1.4719;-.4598,-1.9256,-2.0733;1.5184,2.0223,1.6247;1.8185,1.1074,.424;1.0493,.4672,3.1734;1.5621,1.6109,4.0875;-1.4407,.9311,-2.6188;.0802,.6578,-2.7267;.4369,2.4852,-.041;-.4201,2.2722,-1.4707;-3.6492,-.2794,-2.2519;-2.3261,-.9333,-1.7037;1.8117,-.7251,.2166;-2.3921,1.4505,.4865;1.0939,-.8324,-2.3936;-1.2792,-2.2259,-1.6427;1.6506,2.045,.6516;1.1059,1.4348,3.26;-.5788,1.3801,-2.7216;-.4357,2.7425,-.5601;-2.8146,-.0707,-1.821; Optimization 9-agua-BF3/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF39/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 23 24 26 24 30 25 24 31 23 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4056 1.4136 1.415 1.4791 1.8466 0.963 0.9692 0.9704 1.5529 1.0251 0.9621 0.9793 1.8461 1.7284 0.9895 1.9265 0.9732 0.9823 1.7859 1.8441 0.9793 0.9731 0.9612 0.9773 1.8782 1.8328 0.9778 1.4651 1.0475 1.5446 1.025 0.9622 1.6645 0.9982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 25 4 29 1 1 1 5 5 11 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 4 12 15 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 26 28 31 5 11 14 11 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.2841 110.0809 111.2823 109.6189 106.5959 109.9074 112.5989 158.0845 160.5004 159.208 109.9878 113.0693 106.1137 114.0396 113.6664 99.3709 102.2482 103.6291 105.8982 107.2001 122.4621 122.4364 98.5019 110.8998 92.6067 103.4375 115.9075 105.8837 103.369 111.3316 108.6568 105.016 128.2027 106.643 104.803 105.7132 111.1977 108.2871 103.9317 108.3548 91.9557 122.3049 110.1803 124.0523 98.7941 106.8409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 24 23 27 23 25 27 29 26 24 24 23 27 23 25 27 29 26 8 10 11 13 14 18 19 20 22 8 10 11 13 14 18 19 20 22 30 31 25 28 27 29 30 30 31 30 31 25 28 27 29 30 30 31 1 1 6 1 6 3 2 1 3 1 1 6 1 6 3 2 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.6904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.3066 170.556 161.0842 168.8494 167.4638 176.9034 173.8094 177.9634 171.3762 192.0647 181.6285 181.338 174.655 185.0778 181.5395 188.6496 169.3371 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 5 14 14 14 1 1 5 5 11 11 6 6 10 10 6 6 6 8 8 8 26 26 26 25 25 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 4 4 31 31 29 29 29 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 12 12 12 12 12 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 15 15 17 17 17 17 17 27 27 27 27 29 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 15 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 25 25 25 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 30 15 15 15 5 11 14 5 11 14 5 11 14 28 9 12 18 9 12 18 9 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 9 11 18 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 13 16 18 20 10 21 22 8 20 8 20 8 19 8 19 -159.2965 -39.0574 77.7878 -75.3787 53.3819 161.2758 165.5484 -65.691 42.2029 46.8268 175.5874 -76.5188 -34.7419 -140.4414 -12.2201 81.8332 -13.5307 114.6906 -151.2561 108.7971 -122.9816 -28.9283 43.1213 -71.7672 -76.3269 168.7845 159.7854 44.8969 -13.6284 98.7965 -120.4143 -7.9894 -104.3692 123.249 -6.0507 -0.6968 -133.0786 97.6217 166.5575 49.8485 -61.7362 -64.9421 57.4042 128.9474 -121.4329 -101.2272 8.3925 -2.5367 107.083 16.3806 109.3144 -122.7806 -95.7567 -2.8228 125.0822 -11.2736 111.398 99.714 -137.6143 2.8125 -135.6477 66.3462 -51.2262 48.8407 -179.2092 -61.926 -38.1772 -149.3053 74.491 -36.6372 10.324 122.9121 -100.8171 11.7711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00037 0.00064 0.00077 0.00125 0.00137 0.00193 0.00210 0.00253 0.00296 0.00347 0.00375 0.00461 0.00516 0.00553 0.00585 0.00663 0.00789 0.00856 0.00889 0.00913 0.00955 0.01008 0.01043 0.01110 0.01160 0.01231 0.01341 0.01383 0.01409 0.01499 0.01544 0.01638 0.01684 0.01828 0.01856 0.01984 0.02035 0.02086 0.02127 0.02275 0.02361 0.02545 0.02887 0.03039 0.03206 0.03300 0.03408 0.03933 0.04226 0.04692 0.05107 0.05363 0.05687 0.05978 0.06056 0.06410 0.06556 0.06955 0.07536 0.08036 0.09546 0.13147 0.13559 0.15698 0.22734 0.24561 0.26727 0.28110 0.31942 0.32845 0.35005 0.38719 0.40965 0.42383 0.42952 0.45480 0.45888 0.46575 0.47698 0.48920 0.49322 0.50455 0.51341 0.53449 0.53946 0.53996 0.54328 Angle between quadratic step and forces= 75.48 degrees. 1 2 3 0.00067230 0.00000250 0.00000000 0.00000183 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65617 2.67134 2.67392 2.79514 3.48961 1.81975 1.83156 1.83383 2.93461 1.93710 1.81814 1.85060 3.48855 3.26625 1.86997 3.64064 1.83904 1.85636 3.37482 3.48492 1.85063 1.83891 1.81640 1.84682 3.54925 3.46356 1.84777 2.76856 1.97941 2.91887 1.93692 1.81838 3.14549 1.88628 1.90737 1.92127 1.94224 1.91321 1.86045 1.91825 1.96522 2.75910 2.80126 2.77870 1.91965 1.97343 1.85203 1.99037 1.98385 1.73435 1.78457 1.80867 1.84827 1.87099 2.13737 2.13692 1.71918 1.93557 1.61629 1.80533 2.02297 1.84802 1.80413 1.94310 1.89642 1.83288 2.23756 1.86127 1.82916 1.84504 1.94077 1.88997 1.81395 1.89115 1.60493 2.13462 1.92301 2.16512 1.72428 1.86473 3.03147 2.92005 2.97676 2.81145 2.94698 2.92279 3.08755 3.03355 3.10605 2.99108 3.35216 3.17001 3.16495 3.04830 3.23022 3.16846 3.29256 2.95549 -2.78025 -0.68168 1.35765 -1.31561 0.93169 2.81479 2.88936 -1.14652 0.73658 0.81728 3.06458 -1.33550 -0.60636 -2.45117 -0.21328 1.42826 -0.23616 2.00173 -2.63992 1.89887 -2.14643 -0.50489 0.75261 -1.25257 -1.33216 2.94585 2.78878 0.78360 -0.23786 1.72432 -2.10163 -0.13944 -1.82159 2.15110 -0.10561 -0.01216 -2.32266 1.70382 2.90698 0.87002 -1.07750 -1.13345 1.00189 2.25056 -2.11940 -1.76675 0.14648 -0.04427 1.86895 0.28589 1.90790 -2.14293 -1.67127 -0.04927 2.18310 -0.19676 1.94426 1.74034 -2.40182 0.04909 -2.36750 1.15796 -0.89407 0.85243 -3.12779 -1.08081 -0.66632 -2.60587 1.30011 -0.63944 0.18019 2.14522 -1.75959 0.20544 -0.00001 -0.00006 0.00006 0.00006 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 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2.67097 2.67426 2.79552 3.48695 1.81977 1.83159 1.83384 2.93462 1.93712 1.81816 1.85058 3.48903 3.26527 1.87009 3.63959 1.83908 1.85640 3.37478 3.48473 1.85066 1.83901 1.81640 1.84690 3.54809 3.46348 1.84779 2.76855 1.97943 2.91810 1.93713 1.81840 3.14527 1.88635 1.90761 1.92130 1.94217 1.91327 1.86047 1.91797 1.96497 2.76096 2.80244 2.77969 1.91944 1.97376 1.85266 1.98979 1.98447 1.73364 1.78422 1.80863 1.84886 1.87103 2.13729 2.13683 1.71868 1.93621 1.61625 1.80530 2.02321 1.84759 1.80405 1.94263 1.89661 1.83286 2.23666 1.86134 1.82914 1.84468 1.94077 1.88992 1.81383 1.89119 1.60447 2.13500 1.92328 2.16454 1.72471 1.86473 3.03157 2.91973 2.97664 2.81104 2.94660 2.92220 3.08763 3.03354 3.10595 2.99073 3.35264 3.17039 3.16499 3.04812 3.22983 3.16848 3.29243 2.95521 -2.78119 -0.68227 1.35696 -1.31426 0.93236 2.81512 2.89044 -1.14613 0.73663 0.81843 3.06504 -1.33538 -0.60129 -2.45075 -0.21333 1.42801 -0.23630 2.00112 -2.64072 1.89880 -2.14697 -0.50563 0.75223 -1.25235 -1.33299 2.94561 2.78870 0.78412 -0.23753 1.72461 -2.10131 -0.13917 -1.82166 2.15214 -0.10541 -0.01256 -2.32196 1.70368 2.90845 0.87189 -1.07622 -1.13550 0.99991 2.25082 -2.11966 -1.76585 0.14686 -0.04391 1.86880 0.28714 1.90876 -2.14256 -1.66979 -0.04817 2.18370 -0.19514 1.94531 1.74194 -2.40079 0.04331 -2.37217 1.15623 -0.89563 0.85449 -3.12602 -1.07898 -0.66609 -2.60553 1.30013 -0.63931 0.17962 2.14459 -1.75996 0.20500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.002556 0.000674 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.297551e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1111.7581021488 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) -0.0350677895 0.000000 1.405583 0.000000 1.413615 2.299209 0.000000 1.414976 2.311614 2.311638 0.000000 2.022091 2.703925 3.149882 2.487151 0.000000 3.323244 4.027672 1.926043 3.903831 4.987546 0.000000 2.794893 1.954723 2.770090 4.019818 4.056336 3.854912 0.000000 4.208149 5.149984 2.964286 4.930746 5.226351 1.997397 4.863998 0.000000 4.190767 4.198238 4.503777 5.445831 3.537649 5.788594 3.824733 5.422967 0.000000 4.277156 4.711692 2.915914 5.162097 5.801790 1.531571 3.867470 2.050311 5.660491 0.000000 2.679329 2.978276 3.024032 3.934161 2.295829 4.494011 3.043352 4.358299 1.570965 4.686334 0.000000 3.426358 2.936270 3.357847 4.819501 4.082981 4.374091 1.525688 4.753603 2.574297 4.065526 2.292262 0.000000 3.396596 4.795223 3.122545 3.364754 3.555433 3.696662 5.684091 3.249687 5.571206 4.776693 4.201028 5.759710 0.000000 2.665104 3.937658 2.674487 3.150304 2.398719 3.796295 4.711744 3.322129 4.056911 4.601993 2.725125 4.541515 1.539133 0.000000 2.724032 3.956921 2.812472 1.846622 3.531676 3.678734 5.323176 4.382549 6.391317 5.131403 4.836150 5.960708 2.244283 2.925829 0.000000 4.230882 5.494904 4.221253 3.312801 4.678327 4.706977 6.839684 5.065842 7.571062 6.152645 6.066964 7.385777 2.497293 3.706838 1.551327 0.000000 4.787792 5.103664 3.883987 6.051369 5.521486 3.675793 3.922609 2.903191 3.854429 2.678088 3.569981 3.069212 5.287248 4.462285 6.321795 7.379273 0.000000 4.287327 4.678223 3.781915 5.581778 4.471907 4.251334 3.863821 3.392108 2.485279 3.740245 2.373287 2.718833 4.781734 3.626327 5.982133 7.038266 1.549032 0.000000 3.888319 5.067522 3.091898 4.503537 4.277609 3.085878 5.224781 1.679810 4.838244 3.534683 3.738828 4.938582 2.039226 2.005842 3.844422 4.367453 3.547728 3.268012 0.000000 4.473336 5.317229 3.527806 5.453908 4.979957 3.261272 4.849525 1.614703 4.320686 2.928335 3.612068 4.240941 3.660825 3.155561 5.194637 5.937963 2.039243 2.105729 1.680450 0.000000 5.565893 5.435128 4.537951 6.743510 6.907103 3.858578 3.772107 4.160752 5.568785 2.496503 5.190008 3.593648 6.857929 6.243354 7.215825 8.421373 2.545079 3.874584 5.406334 4.189075 0.000000 4.126078 3.914660 3.297464 5.383772 5.424740 3.256067 2.263593 3.796352 4.330061 2.382367 3.788723 2.145782 5.881685 5.086121 6.094310 7.424859 2.257686 3.060758 4.699494 3.736583 1.574420 0.000000 1.479123 2.381740 2.319596 2.369650 0.962969 4.108185 3.447485 4.315885 3.213198 4.854645 1.728427 3.441562 3.101122 1.844140 3.277979 4.528023 4.621742 3.684162 3.501780 4.100134 6.009500 4.566425 0.000000 4.144708 4.824558 2.732370 4.816559 5.663813 0.969219 4.366364 1.552930 6.015132 0.979294 4.874569 4.656551 4.112747 4.224957 4.475464 5.350564 3.289015 4.130936 3.058132 2.897283 3.474437 3.237781 4.741039 0.000000 3.506774 3.601228 3.630051 4.835952 3.265574 4.837683 3.122386 4.551391 0.962117 4.712307 0.989545 1.926545 4.947388 3.496641 5.716823 6.942164 3.095977 1.832837 4.119898 3.575277 4.777407 3.490396 2.709204 5.065429 0.000000 3.510214 2.849571 3.279425 4.827385 4.580803 4.081655 0.970423 4.806739 3.543854 3.730923 3.079942 0.973179 6.045646 4.997715 5.989070 7.458458 3.308379 3.367280 5.263593 4.582603 3.126842 1.664521 3.906783 4.391725 2.852616 0.000000 3.432413 4.760275 3.145411 3.755109 3.345874 3.797842 5.431761 2.987893 4.808178 4.611474 3.568224 5.257692 0.982342 0.979313 3.034847 3.464372 4.635970 3.975266 1.465058 2.973735 6.474639 5.498269 2.808587 4.089455 4.226368 5.664554 0.000000 3.472069 4.786667 3.315548 2.782937 4.102293 3.814167 5.993256 4.170422 6.769486 5.235728 5.251373 6.495136 1.785876 2.942382 0.973107 0.961196 6.426450 6.123355 3.528052 5.040712 7.478718 6.482619 3.798033 4.464160 6.091225 6.566970 2.733609 0.000000 4.781513 5.266704 4.009436 6.011466 5.186792 4.019508 4.360224 2.881675 3.459532 3.291178 3.242700 3.370744 4.868393 3.964335 6.183442 7.141457 0.977293 0.977800 3.072266 1.544598 3.521673 3.072620 4.333501 3.685717 2.793027 3.828576 4.097601 6.214528 0.000000 4.445824 5.470593 3.415177 5.199174 5.063224 2.912751 5.266108 1.025068 5.070171 2.938153 4.130763 4.907232 3.018402 2.953538 4.617494 5.183806 2.920553 3.050608 1.047461 1.024974 4.724502 4.288658 4.204529 2.567481 4.299024 5.154443 2.511430 4.322000 2.559025 0.000000 4.706922 4.714662 3.657248 5.899827 6.012656 3.106593 3.215719 3.353731 4.877779 1.846064 4.346864 3.008161 5.918513 5.281376 6.337439 7.542774 1.878180 3.119394 4.502643 3.368300 0.962244 0.998174 5.097292 2.795878 4.022995 2.652161 5.525145 6.591911 2.813299 3.893975 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2626,-1.3161,-.2223;-.6773,-2.5381,-.5962;-.5661,-.2551,-.8447;-2.6215,-1.2878,-.6158;-1.7915,-1.6478,1.701;.0972,1.1747,-1.9517;1.2453,-2.3503,-.8948;.5888,2.4528,-.4977;1.5502,-1.6949,2.861;1.6159,1.3658,-1.9002;.463,-1.2325,1.8256;2.0471,-1.991,.3525;-2.3091,1.751,.7947;-1.4171,.7129,1.4987;-3.2916,.4291,-.7298;-4.3888,1.5138,-.5673;2.9039,.9556,.4117;2.1907,.3865,1.6635;-.3462,2.2955,.889;1.328,2.1518,.906;3.8352,.2238,-1.841;2.6926,-.6331,-1.1784;-1.1558,-1.0936,1.2361;.7749,1.867,-1.9238;1.4334,-1.2442,2.019;2.1377,-2.0961,-.6107;-1.5612,1.6789,1.4275;-3.4388,1.3712,-.5353;2.5075,1.2212,1.2646;.548,2.6793,.5012;3.0146,.2971,-1.3438; 0.5518081 0.4270527 0.3436168 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= 1.67D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99705249654 -1012.99705250 1 1.009875977205e+03 -4.625512305503e+03 1.490916241441e+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 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= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.17% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.48D+01 9.45D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.96D+00 1.88D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.10D-02 1.50D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.13D-04 1.20D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.91D-07 4.02D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.86D-10 8.10D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.41D-13 2.59D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.52D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.417 -1.314 91.155 -0.703 -1.805 88.624 114.960 0.255 108.918 -1.026 -2.193 107.912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9561S Wed Mar 13 09:10:38 2024 -24.64834 -24.64702 -24.64188 -19.18147 -19.16150 -19.15190 -19.14443 -19.14394 -19.14161 -19.14142 -19.13926 -19.13273 -6.86184 -1.20289 -1.16075 -1.15698 -1.08925 -1.05322 -1.04448 -1.03843 -1.03247 -1.02973 -1.02590 -1.01919 -1.01709 -0.58956 -0.58705 -0.57859 -0.57752 -0.56680 -0.56113 -0.55366 -0.55128 -0.54824 -0.54090 -0.52755 -0.50587 -0.50300 -0.46439 -0.45753 -0.44347 -0.43451 -0.43102 -0.42176 -0.41732 -0.41344 -0.40907 -0.40437 -0.39663 -0.38804 -0.38539 -0.37186 -0.37030 -0.35718 -0.34946 -0.34117 -0.34016 -0.33890 -0.33754 -0.33610 -0.33042 -0.02555 0.00205 0.00679 0.02931 0.03810 0.04901 0.06644 0.06897 0.08147 0.08826 0.09613 0.10887 0.11661 0.12162 0.12317 0.12810 0.13719 0.14226 0.14550 0.15120 0.16122 0.16554 0.17201 0.17728 0.17876 0.18156 0.19371 0.19760 0.20131 0.20622 0.21475 0.21526 0.21919 0.22278 0.22683 0.23130 0.23501 0.23784 0.24382 0.24928 0.25390 0.25552 0.26190 0.26798 0.27028 0.27508 0.28150 0.28355 0.28826 0.29597 0.30228 0.30278 0.31033 0.31282 0.32699 0.33941 0.35177 0.35757 0.36780 0.37202 0.37790 0.39466 0.41317 0.41385 0.42823 0.44565 0.44981 0.45733 0.46736 0.47688 0.48552 0.49761 0.49946 0.51132 0.52154 0.52811 0.53377 0.54378 0.54986 0.55340 0.56521 0.56778 0.57688 0.57766 0.59466 0.60460 0.60881 0.61673 0.62174 0.63710 0.64723 0.65316 0.67242 0.68428 0.69022 0.77464 0.92186 0.93349 0.93860 0.95198 0.95800 0.96597 0.97218 0.97815 0.98244 0.99094 0.99107 0.99833 1.01283 1.02427 1.03307 1.03917 1.04753 1.05212 1.05682 1.06741 1.07602 1.08193 1.09004 1.09648 1.10317 1.11976 1.14075 1.16479 1.18806 1.20869 1.22795 1.24332 1.25627 1.26493 1.28068 1.29176 1.29742 1.30431 1.31784 1.32619 1.33944 1.35397 1.36066 1.37676 1.37987 1.39390 1.39530 1.40203 1.40955 1.42037 1.42372 1.43913 1.44239 1.45379 1.46422 1.47588 1.48575 1.49364 1.52081 1.52285 1.52936 1.53486 1.56241 1.56932 1.58204 1.60690 1.61358 1.62075 1.62810 1.64389 1.65909 1.66926 1.68222 1.70532 1.71068 1.71199 1.73596 1.74484 1.76305 1.77428 1.77845 1.80473 1.81784 1.83101 1.86165 1.92446 2.01037 2.01908 2.02572 2.02689 2.08295 2.12844 2.14554 2.15934 2.19008 2.20527 2.20876 2.21791 2.25017 2.27238 2.27880 2.29559 2.31886 2.33394 2.36150 2.37130 2.39604 2.41405 2.44494 2.45046 2.48054 2.51323 2.51654 2.61139 2.63812 2.64118 2.65320 2.68053 2.69406 2.71475 2.72489 2.73265 2.75577 2.78940 2.81805 2.83394 2.85672 2.92477 3.05145 3.05815 3.06756 3.09321 3.09735 3.11444 3.11907 3.12713 3.13502 3.13960 3.14530 3.15467 3.16678 3.17082 3.19540 3.21114 3.21890 3.27765 3.28683 3.29504 3.30329 3.32135 3.33176 3.33811 3.34060 3.35180 3.49682 3.52127 3.65356 3.65974 3.67408 3.70056 3.71126 3.72090 3.75025 3.77981 3.80439 3.81187 3.81692 3.84175 3.85332 3.86582 3.86984 3.87885 3.88341 3.89253 3.89774 3.90693 3.90786 3.92815 3.93177 3.93813 3.96539 3.97433 4.09301 4.23345 4.25199 4.36865 4.65529 4.71966 4.95838 4.97307 4.97583 4.99356 5.00025 5.01667 5.01981 5.12092 5.19957 5.30930 5.36474 5.38299 5.38628 5.41215 5.43057 5.45045 5.47639 5.55796 5.62113 5.63281 5.64934 5.65353 5.65543 5.67617 5.69923 5.72110 5.78080 6.33706 6.34944 6.40139 6.43078 6.45412 6.49769 6.52265 6.65194 6.68088 14.56644 49.86711 49.88284 49.89479 49.90209 49.91486 49.92628 49.92991 49.95131 49.96535 66.82714 66.85053 66.86702 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.870529 -0.376766 -0.440397 -0.358016 0.305881 0.277651 0.295137 0.426116 0.303753 0.357410 0.367776 0.320969 0.371953 0.343710 0.295433 0.289211 0.328381 0.368667 0.512822 0.446860 0.314226 0.401808 -0.814811 -0.551461 -0.722208 -0.581704 -0.679115 -0.616539 -0.624900 -0.660638 -0.771739 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.870529 -0.376766 -0.440397 -0.358016 -0.508931 0.083600 -0.050679 0.034402 0.036548 -0.031896 0.072149 0.725160 -0.055704 -0.00000 1.10285850e-01 -3.49549721e-01 9.17802330e-01 9.94173773e+01 -1.31412509e+00 9.11546405e+01 -7.03471555e-01 -1.80538773e+00 8.86236745e+01 -4.9977 -3.0583 -1.6216 -0.0006 -0.0003 0.0011 27.4530 46.9355 56.3112 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 27.4483 46.9335 56.3110 61.7123 67.6997 77.3664 92.4370 95.1456 108.5696 116.9901 132.6192 155.5270 169.9498 173.5832 178.2367 188.2200 201.9632 209.8190 227.7790 237.7424 240.6237 292.0496 312.3834 320.8721 333.6162 345.1933 351.5885 362.4238 374.8186 392.3700 416.3592 421.8936 459.6931 491.0168 499.7535 515.4195 525.2727 551.8208 564.3403 578.6160 606.6400 642.0824 670.5870 699.2812 727.9115 746.0928 748.1095 793.5245 849.2907 851.2096 879.5123 921.5599 960.9247 999.4799 1011.8464 1039.2591 1062.4208 1087.4245 1174.9174 1409.7095 1638.7473 1650.5335 1668.5331 1695.6224 1703.0268 1727.0025 1735.1656 1808.3624 1844.0360 2331.5246 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1111.7581021488 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) -0.0350677895 0.000000 1.405583 0.000000 1.413615 2.299209 0.000000 1.414976 2.311614 2.311638 0.000000 2.022091 2.703925 3.149882 2.487151 0.000000 3.323244 4.027672 1.926043 3.903831 4.987546 0.000000 2.794893 1.954723 2.770090 4.019818 4.056336 3.854912 0.000000 4.208149 5.149984 2.964286 4.930746 5.226351 1.997397 4.863998 0.000000 4.190767 4.198238 4.503777 5.445831 3.537649 5.788594 3.824733 5.422967 0.000000 4.277156 4.711692 2.915914 5.162097 5.801790 1.531571 3.867470 2.050311 5.660491 0.000000 2.679329 2.978276 3.024032 3.934161 2.295829 4.494011 3.043352 4.358299 1.570965 4.686334 0.000000 3.426358 2.936270 3.357847 4.819501 4.082981 4.374091 1.525688 4.753603 2.574297 4.065526 2.292262 0.000000 3.396596 4.795223 3.122545 3.364754 3.555433 3.696662 5.684091 3.249687 5.571206 4.776693 4.201028 5.759710 0.000000 2.665104 3.937658 2.674487 3.150304 2.398719 3.796295 4.711744 3.322129 4.056911 4.601993 2.725125 4.541515 1.539133 0.000000 2.724032 3.956921 2.812472 1.846622 3.531676 3.678734 5.323176 4.382549 6.391317 5.131403 4.836150 5.960708 2.244283 2.925829 0.000000 4.230882 5.494904 4.221253 3.312801 4.678327 4.706977 6.839684 5.065842 7.571062 6.152645 6.066964 7.385777 2.497293 3.706838 1.551327 0.000000 4.787792 5.103664 3.883987 6.051369 5.521486 3.675793 3.922609 2.903191 3.854429 2.678088 3.569981 3.069212 5.287248 4.462285 6.321795 7.379273 0.000000 4.287327 4.678223 3.781915 5.581778 4.471907 4.251334 3.863821 3.392108 2.485279 3.740245 2.373287 2.718833 4.781734 3.626327 5.982133 7.038266 1.549032 0.000000 3.888319 5.067522 3.091898 4.503537 4.277609 3.085878 5.224781 1.679810 4.838244 3.534683 3.738828 4.938582 2.039226 2.005842 3.844422 4.367453 3.547728 3.268012 0.000000 4.473336 5.317229 3.527806 5.453908 4.979957 3.261272 4.849525 1.614703 4.320686 2.928335 3.612068 4.240941 3.660825 3.155561 5.194637 5.937963 2.039243 2.105729 1.680450 0.000000 5.565893 5.435128 4.537951 6.743510 6.907103 3.858578 3.772107 4.160752 5.568785 2.496503 5.190008 3.593648 6.857929 6.243354 7.215825 8.421373 2.545079 3.874584 5.406334 4.189075 0.000000 4.126078 3.914660 3.297464 5.383772 5.424740 3.256067 2.263593 3.796352 4.330061 2.382367 3.788723 2.145782 5.881685 5.086121 6.094310 7.424859 2.257686 3.060758 4.699494 3.736583 1.574420 0.000000 1.479123 2.381740 2.319596 2.369650 0.962969 4.108185 3.447485 4.315885 3.213198 4.854645 1.728427 3.441562 3.101122 1.844140 3.277979 4.528023 4.621742 3.684162 3.501780 4.100134 6.009500 4.566425 0.000000 4.144708 4.824558 2.732370 4.816559 5.663813 0.969219 4.366364 1.552930 6.015132 0.979294 4.874569 4.656551 4.112747 4.224957 4.475464 5.350564 3.289015 4.130936 3.058132 2.897283 3.474437 3.237781 4.741039 0.000000 3.506774 3.601228 3.630051 4.835952 3.265574 4.837683 3.122386 4.551391 0.962117 4.712307 0.989545 1.926545 4.947388 3.496641 5.716823 6.942164 3.095977 1.832837 4.119898 3.575277 4.777407 3.490396 2.709204 5.065429 0.000000 3.510214 2.849571 3.279425 4.827385 4.580803 4.081655 0.970423 4.806739 3.543854 3.730923 3.079942 0.973179 6.045646 4.997715 5.989070 7.458458 3.308379 3.367280 5.263593 4.582603 3.126842 1.664521 3.906783 4.391725 2.852616 0.000000 3.432413 4.760275 3.145411 3.755109 3.345874 3.797842 5.431761 2.987893 4.808178 4.611474 3.568224 5.257692 0.982342 0.979313 3.034847 3.464372 4.635970 3.975266 1.465058 2.973735 6.474639 5.498269 2.808587 4.089455 4.226368 5.664554 0.000000 3.472069 4.786667 3.315548 2.782937 4.102293 3.814167 5.993256 4.170422 6.769486 5.235728 5.251373 6.495136 1.785876 2.942382 0.973107 0.961196 6.426450 6.123355 3.528052 5.040712 7.478718 6.482619 3.798033 4.464160 6.091225 6.566970 2.733609 0.000000 4.781513 5.266704 4.009436 6.011466 5.186792 4.019508 4.360224 2.881675 3.459532 3.291178 3.242700 3.370744 4.868393 3.964335 6.183442 7.141457 0.977293 0.977800 3.072266 1.544598 3.521673 3.072620 4.333501 3.685717 2.793027 3.828576 4.097601 6.214528 0.000000 4.445824 5.470593 3.415177 5.199174 5.063224 2.912751 5.266108 1.025068 5.070171 2.938153 4.130763 4.907232 3.018402 2.953538 4.617494 5.183806 2.920553 3.050608 1.047461 1.024974 4.724502 4.288658 4.204529 2.567481 4.299024 5.154443 2.511430 4.322000 2.559025 0.000000 4.706922 4.714662 3.657248 5.899827 6.012656 3.106593 3.215719 3.353731 4.877779 1.846064 4.346864 3.008161 5.918513 5.281376 6.337439 7.542774 1.878180 3.119394 4.502643 3.368300 0.962244 0.998174 5.097292 2.795878 4.022995 2.652161 5.525145 6.591911 2.813299 3.893975 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2626,-1.3161,-.2223;-.6773,-2.5381,-.5962;-.5661,-.2551,-.8447;-2.6215,-1.2878,-.6158;-1.7915,-1.6478,1.701;.0972,1.1747,-1.9517;1.2453,-2.3503,-.8948;.5888,2.4528,-.4977;1.5502,-1.6949,2.861;1.6159,1.3658,-1.9002;.463,-1.2325,1.8256;2.0471,-1.991,.3525;-2.3091,1.751,.7947;-1.4171,.7129,1.4987;-3.2916,.4291,-.7298;-4.3888,1.5138,-.5673;2.9039,.9556,.4117;2.1907,.3865,1.6635;-.3462,2.2955,.889;1.328,2.1518,.906;3.8352,.2238,-1.841;2.6926,-.6331,-1.1784;-1.1558,-1.0936,1.2361;.7749,1.867,-1.9238;1.4334,-1.2442,2.019;2.1377,-2.0961,-.6107;-1.5612,1.6789,1.4275;-3.4388,1.3712,-.5353;2.5075,1.2212,1.2646;.548,2.6793,.5012;3.0146,.2971,-1.3438; 0.5518081 0.4270527 0.3436168 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= 1.67D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99705249654 -1012.99705250 1 1.009875967202e+03 -4.625512301636e+03 1.490916247578e+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. PT87.100S Wed Mar 13 09:10:50 2024 -24.64834 -24.64702 -24.64188 -19.18147 -19.16150 -19.15189 -19.14443 -19.14394 -19.14161 -19.14142 -19.13926 -19.13273 -6.86184 -1.20289 -1.16075 -1.15698 -1.08925 -1.05322 -1.04448 -1.03843 -1.03247 -1.02973 -1.02590 -1.01919 -1.01709 -0.58956 -0.58705 -0.57859 -0.57752 -0.56680 -0.56113 -0.55366 -0.55128 -0.54824 -0.54090 -0.52755 -0.50587 -0.50300 -0.46439 -0.45753 -0.44347 -0.43451 -0.43102 -0.42176 -0.41732 -0.41344 -0.40907 -0.40437 -0.39663 -0.38804 -0.38539 -0.37186 -0.37030 -0.35718 -0.34946 -0.34117 -0.34016 -0.33890 -0.33754 -0.33610 -0.33042 -0.02555 0.00205 0.00679 0.02931 0.03810 0.04901 0.06644 0.06897 0.08147 0.08826 0.09613 0.10887 0.11661 0.12162 0.12317 0.12810 0.13719 0.14226 0.14550 0.15120 0.16122 0.16554 0.17201 0.17728 0.17876 0.18156 0.19371 0.19760 0.20131 0.20622 0.21475 0.21526 0.21919 0.22278 0.22683 0.23130 0.23501 0.23784 0.24382 0.24928 0.25390 0.25552 0.26190 0.26798 0.27028 0.27508 0.28150 0.28355 0.28826 0.29597 0.30228 0.30278 0.31033 0.31282 0.32699 0.33941 0.35177 0.35757 0.36780 0.37202 0.37790 0.39466 0.41317 0.41385 0.42823 0.44565 0.44981 0.45733 0.46736 0.47688 0.48552 0.49761 0.49946 0.51132 0.52154 0.52811 0.53377 0.54378 0.54986 0.55340 0.56521 0.56778 0.57688 0.57766 0.59466 0.60460 0.60881 0.61673 0.62174 0.63710 0.64723 0.65316 0.67242 0.68428 0.69022 0.77464 0.92186 0.93349 0.93860 0.95198 0.95800 0.96597 0.97218 0.97815 0.98244 0.99094 0.99107 0.99833 1.01283 1.02427 1.03307 1.03917 1.04753 1.05212 1.05682 1.06741 1.07602 1.08193 1.09004 1.09648 1.10317 1.11976 1.14075 1.16479 1.18806 1.20870 1.22795 1.24332 1.25627 1.26493 1.28068 1.29176 1.29742 1.30431 1.31784 1.32619 1.33944 1.35397 1.36066 1.37676 1.37987 1.39390 1.39530 1.40203 1.40955 1.42037 1.42372 1.43913 1.44239 1.45379 1.46422 1.47588 1.48575 1.49364 1.52081 1.52285 1.52936 1.53486 1.56241 1.56932 1.58204 1.60690 1.61358 1.62075 1.62810 1.64389 1.65909 1.66926 1.68222 1.70532 1.71068 1.71199 1.73596 1.74484 1.76305 1.77428 1.77845 1.80473 1.81784 1.83101 1.86165 1.92446 2.01037 2.01908 2.02572 2.02689 2.08295 2.12844 2.14554 2.15934 2.19008 2.20527 2.20876 2.21791 2.25017 2.27238 2.27880 2.29559 2.31886 2.33394 2.36150 2.37130 2.39604 2.41405 2.44494 2.45046 2.48054 2.51323 2.51654 2.61139 2.63812 2.64118 2.65320 2.68053 2.69406 2.71475 2.72489 2.73265 2.75577 2.78940 2.81805 2.83394 2.85672 2.92477 3.05145 3.05815 3.06756 3.09321 3.09735 3.11444 3.11907 3.12713 3.13502 3.13960 3.14530 3.15467 3.16678 3.17082 3.19540 3.21114 3.21890 3.27765 3.28683 3.29504 3.30329 3.32135 3.33176 3.33811 3.34060 3.35180 3.49682 3.52127 3.65356 3.65974 3.67408 3.70056 3.71126 3.72090 3.75025 3.77981 3.80439 3.81187 3.81692 3.84175 3.85332 3.86582 3.86984 3.87885 3.88341 3.89253 3.89774 3.90693 3.90786 3.92815 3.93177 3.93813 3.96539 3.97433 4.09301 4.23345 4.25199 4.36865 4.65529 4.71966 4.95838 4.97308 4.97582 4.99356 5.00025 5.01667 5.01981 5.12092 5.19957 5.30930 5.36474 5.38299 5.38628 5.41215 5.43057 5.45045 5.47639 5.55796 5.62113 5.63281 5.64934 5.65353 5.65543 5.67617 5.69923 5.72110 5.78080 6.33706 6.34944 6.40139 6.43078 6.45412 6.49769 6.52265 6.65194 6.68088 14.56644 49.86711 49.88284 49.89479 49.90209 49.91486 49.92628 49.92991 49.95131 49.96535 66.82714 66.85053 66.86702 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.870529 -0.376766 -0.440397 -0.358016 0.305881 0.277651 0.295137 0.426116 0.303753 0.357410 0.367776 0.320970 0.371953 0.343710 0.295433 0.289211 0.328382 0.368667 0.512822 0.446860 0.314226 0.401808 -0.814812 -0.551461 -0.722208 -0.581705 -0.679115 -0.616539 -0.624900 -0.660637 -0.771738 -0.00000 0.2803 -0.8885 2.3328 2.5120 -65.3035 -93.7438 -75.7871 -4.3022 -5.2740 -10.7519 12.9747 -15.4657 2.4910 -4.3022 -5.2740 -10.7519 -41.3498 -11.7572 18.5877 -11.5083 19.1702 -28.5441 15.6057 -40.5520 20.3058 -1.1978 -1430.3442 -1474.0310 -696.1624 -96.5249 -93.1387 -0.8910 -41.0003 13.3368 -50.5928 -574.5871 -401.6180 -359.2286 -76.3037 5.2678 -12.2502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9970525 RMSD=3.269e-09 Dipole=0.7621275,-0.1628101,-0.6077528 Quadrupole=8.9306962,-13.7031509,4.7724547,-1.1788431,3.6077055,6.6552646 PG=C01 [X(B1F3H18O9)] 0 0.7143118615 -1.2307200762 1.0697372414 0 0.3292901937 -2.5281191738 0.6900312115 0 -0.3758338282 -0.348875543 0.8901847585 0 1.1151614466 -1.2204807795 2.4267088169 0 2.6418741369 -1.1452245405 0.4647184376 0 -1.9174193233 0.7980248134 1.0235030292 0 -0.9843339084 -2.4912625801 -0.7570261535 0 -1.2342181555 2.3184748171 -0.0769806622 0 1.8098051259 -1.1097391777 -2.9735022099 0 -2.7273180814 0.926655643 -0.2700295125 0 1.453688547 -0.8158628321 -1.471919771 0 -0.4597928762 -1.9255515265 -2.073289899 0 1.5184143428 2.0223212598 1.6247170838 0 1.8184525984 1.1073673063 0.4239809243 0 1.0493491167 0.4671764177 3.1733649392 0 1.5620634657 1.6108970405 4.0874994157 0 -1.4407276341 0.9310593671 -2.6188210357 0 0.0801881893 0.6577752658 -2.7266621511 0 0.4369041664 2.4852484373 -0.0409592755 0 -0.4201055123 2.2721670564 -1.4706600058 0 -3.6492497616 -0.2794176733 -2.2519362711 0 -2.3261163385 -0.9332775268 -1.7036807728 0 1.8116925574 -0.7250612058 0.2165852944 0 -2.3920875666 1.4504505879 0.486459758 0 1.0939277432 -0.8324243599 -2.3936014912 0 -1.2792007429 -2.2259009068 -1.6426653525 0 1.6505537849 2.0449544047 0.6515665369 0 1.1059412274 1.4347698987 3.2599551596 0 -0.5788188094 1.3801169815 -2.7215958573 0 -0.4357343128 2.7424884565 -0.5600967886 0 -2.8145826529 -0.0707318517 -1.8210143972 Gaussian 16 13-Mar-2024 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 geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7143,-1.2307,1.0697;.3293,-2.5281,.69;-.3758,-.3489,.8902;1.1152,-1.2205,2.4267;2.6419,-1.1452,.4647;-1.9174,.798,1.0235;-.9843,-2.4913,-.757;-1.2342,2.3185,-.077;1.8098,-1.1097,-2.9735;-2.7273,.9267,-.27;1.4537,-.8159,-1.4719;-.4598,-1.9256,-2.0733;1.5184,2.0223,1.6247;1.8185,1.1074,.424;1.0493,.4672,3.1734;1.5621,1.6109,4.0875;-1.4407,.9311,-2.6188;.0802,.6578,-2.7267;.4369,2.4852,-.041;-.4201,2.2722,-1.4707;-3.6492,-.2794,-2.2519;-2.3261,-.9333,-1.7037;1.8117,-.7251,.2166;-2.3921,1.4505,.4865;1.0939,-.8324,-2.3936;-1.2792,-2.2259,-1.6427;1.6506,2.045,.6516;1.1059,1.4348,3.26;-.5788,1.3801,-2.7216;-.4357,2.7425,-.5601;-2.8146,-.0707,-1.821; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1111.7581021488 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) -0.0350677895 0.000000 1.405583 0.000000 1.413615 2.299209 0.000000 1.414976 2.311614 2.311638 0.000000 2.022091 2.703925 3.149882 2.487151 0.000000 3.323244 4.027672 1.926043 3.903831 4.987546 0.000000 2.794893 1.954723 2.770090 4.019818 4.056336 3.854912 0.000000 4.208149 5.149984 2.964286 4.930746 5.226351 1.997397 4.863998 0.000000 4.190767 4.198238 4.503777 5.445831 3.537649 5.788594 3.824733 5.422967 0.000000 4.277156 4.711692 2.915914 5.162097 5.801790 1.531571 3.867470 2.050311 5.660491 0.000000 2.679329 2.978276 3.024032 3.934161 2.295829 4.494011 3.043352 4.358299 1.570965 4.686334 0.000000 3.426358 2.936270 3.357847 4.819501 4.082981 4.374091 1.525688 4.753603 2.574297 4.065526 2.292262 0.000000 3.396596 4.795223 3.122545 3.364754 3.555433 3.696662 5.684091 3.249687 5.571206 4.776693 4.201028 5.759710 0.000000 2.665104 3.937658 2.674487 3.150304 2.398719 3.796295 4.711744 3.322129 4.056911 4.601993 2.725125 4.541515 1.539133 0.000000 2.724032 3.956921 2.812472 1.846622 3.531676 3.678734 5.323176 4.382549 6.391317 5.131403 4.836150 5.960708 2.244283 2.925829 0.000000 4.230882 5.494904 4.221253 3.312801 4.678327 4.706977 6.839684 5.065842 7.571062 6.152645 6.066964 7.385777 2.497293 3.706838 1.551327 0.000000 4.787792 5.103664 3.883987 6.051369 5.521486 3.675793 3.922609 2.903191 3.854429 2.678088 3.569981 3.069212 5.287248 4.462285 6.321795 7.379273 0.000000 4.287327 4.678223 3.781915 5.581778 4.471907 4.251334 3.863821 3.392108 2.485279 3.740245 2.373287 2.718833 4.781734 3.626327 5.982133 7.038266 1.549032 0.000000 3.888319 5.067522 3.091898 4.503537 4.277609 3.085878 5.224781 1.679810 4.838244 3.534683 3.738828 4.938582 2.039226 2.005842 3.844422 4.367453 3.547728 3.268012 0.000000 4.473336 5.317229 3.527806 5.453908 4.979957 3.261272 4.849525 1.614703 4.320686 2.928335 3.612068 4.240941 3.660825 3.155561 5.194637 5.937963 2.039243 2.105729 1.680450 0.000000 5.565893 5.435128 4.537951 6.743510 6.907103 3.858578 3.772107 4.160752 5.568785 2.496503 5.190008 3.593648 6.857929 6.243354 7.215825 8.421373 2.545079 3.874584 5.406334 4.189075 0.000000 4.126078 3.914660 3.297464 5.383772 5.424740 3.256067 2.263593 3.796352 4.330061 2.382367 3.788723 2.145782 5.881685 5.086121 6.094310 7.424859 2.257686 3.060758 4.699494 3.736583 1.574420 0.000000 1.479123 2.381740 2.319596 2.369650 0.962969 4.108185 3.447485 4.315885 3.213198 4.854645 1.728427 3.441562 3.101122 1.844140 3.277979 4.528023 4.621742 3.684162 3.501780 4.100134 6.009500 4.566425 0.000000 4.144708 4.824558 2.732370 4.816559 5.663813 0.969219 4.366364 1.552930 6.015132 0.979294 4.874569 4.656551 4.112747 4.224957 4.475464 5.350564 3.289015 4.130936 3.058132 2.897283 3.474437 3.237781 4.741039 0.000000 3.506774 3.601228 3.630051 4.835952 3.265574 4.837683 3.122386 4.551391 0.962117 4.712307 0.989545 1.926545 4.947388 3.496641 5.716823 6.942164 3.095977 1.832837 4.119898 3.575277 4.777407 3.490396 2.709204 5.065429 0.000000 3.510214 2.849571 3.279425 4.827385 4.580803 4.081655 0.970423 4.806739 3.543854 3.730923 3.079942 0.973179 6.045646 4.997715 5.989070 7.458458 3.308379 3.367280 5.263593 4.582603 3.126842 1.664521 3.906783 4.391725 2.852616 0.000000 3.432413 4.760275 3.145411 3.755109 3.345874 3.797842 5.431761 2.987893 4.808178 4.611474 3.568224 5.257692 0.982342 0.979313 3.034847 3.464372 4.635970 3.975266 1.465058 2.973735 6.474639 5.498269 2.808587 4.089455 4.226368 5.664554 0.000000 3.472069 4.786667 3.315548 2.782937 4.102293 3.814167 5.993256 4.170422 6.769486 5.235728 5.251373 6.495136 1.785876 2.942382 0.973107 0.961196 6.426450 6.123355 3.528052 5.040712 7.478718 6.482619 3.798033 4.464160 6.091225 6.566970 2.733609 0.000000 4.781513 5.266704 4.009436 6.011466 5.186792 4.019508 4.360224 2.881675 3.459532 3.291178 3.242700 3.370744 4.868393 3.964335 6.183442 7.141457 0.977293 0.977800 3.072266 1.544598 3.521673 3.072620 4.333501 3.685717 2.793027 3.828576 4.097601 6.214528 0.000000 4.445824 5.470593 3.415177 5.199174 5.063224 2.912751 5.266108 1.025068 5.070171 2.938153 4.130763 4.907232 3.018402 2.953538 4.617494 5.183806 2.920553 3.050608 1.047461 1.024974 4.724502 4.288658 4.204529 2.567481 4.299024 5.154443 2.511430 4.322000 2.559025 0.000000 4.706922 4.714662 3.657248 5.899827 6.012656 3.106593 3.215719 3.353731 4.877779 1.846064 4.346864 3.008161 5.918513 5.281376 6.337439 7.542774 1.878180 3.119394 4.502643 3.368300 0.962244 0.998174 5.097292 2.795878 4.022995 2.652161 5.525145 6.591911 2.813299 3.893975 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2626,-1.3161,-.2223;-.6773,-2.5381,-.5962;-.5661,-.2551,-.8447;-2.6215,-1.2878,-.6158;-1.7915,-1.6478,1.701;.0972,1.1747,-1.9517;1.2453,-2.3503,-.8948;.5888,2.4528,-.4977;1.5502,-1.6949,2.861;1.6159,1.3658,-1.9002;.463,-1.2325,1.8256;2.0471,-1.991,.3525;-2.3091,1.751,.7947;-1.4171,.7129,1.4987;-3.2916,.4291,-.7298;-4.3888,1.5138,-.5673;2.9039,.9556,.4117;2.1907,.3865,1.6635;-.3462,2.2955,.889;1.328,2.1518,.906;3.8352,.2238,-1.841;2.6926,-.6331,-1.1784;-1.1558,-1.0936,1.2361;.7749,1.867,-1.9238;1.4334,-1.2442,2.019;2.1377,-2.0961,-.6107;-1.5612,1.6789,1.4275;-3.4388,1.3712,-.5353;2.5075,1.2212,1.2646;.548,2.6793,.5012;3.0146,.2971,-1.3438; 0.5518081 0.4270527 0.3436168 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= 1.67D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99705249654 -1012.99705250 1 1.009875967202e+03 -4.625512301636e+03 1.490916247578e+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. PT4185.500S Wed Mar 13 09:20:47 2024 -24.64834 -24.64702 -24.64188 -19.18147 -19.16150 -19.15189 -19.14443 -19.14394 -19.14161 -19.14142 -19.13926 -19.13273 -6.86184 -1.20289 -1.16075 -1.15698 -1.08925 -1.05322 -1.04448 -1.03843 -1.03247 -1.02973 -1.02590 -1.01919 -1.01709 -0.58956 -0.58705 -0.57859 -0.57752 -0.56680 -0.56113 -0.55366 -0.55128 -0.54824 -0.54090 -0.52755 -0.50587 -0.50300 -0.46439 -0.45753 -0.44347 -0.43451 -0.43102 -0.42176 -0.41732 -0.41344 -0.40907 -0.40437 -0.39663 -0.38804 -0.38539 -0.37186 -0.37030 -0.35718 -0.34946 -0.34117 -0.34016 -0.33890 -0.33754 -0.33610 -0.33042 -0.02555 0.00205 0.00679 0.02931 0.03810 0.04901 0.06644 0.06897 0.08147 0.08826 0.09613 0.10887 0.11661 0.12162 0.12317 0.12810 0.13719 0.14226 0.14550 0.15120 0.16122 0.16554 0.17201 0.17728 0.17876 0.18156 0.19371 0.19760 0.20131 0.20622 0.21475 0.21526 0.21919 0.22278 0.22683 0.23130 0.23501 0.23784 0.24382 0.24928 0.25390 0.25552 0.26190 0.26798 0.27028 0.27508 0.28150 0.28355 0.28826 0.29597 0.30228 0.30278 0.31033 0.31282 0.32699 0.33941 0.35177 0.35757 0.36780 0.37202 0.37790 0.39466 0.41317 0.41385 0.42823 0.44565 0.44981 0.45733 0.46736 0.47688 0.48552 0.49761 0.49946 0.51132 0.52154 0.52811 0.53377 0.54378 0.54986 0.55340 0.56521 0.56778 0.57688 0.57766 0.59466 0.60460 0.60881 0.61673 0.62174 0.63710 0.64723 0.65316 0.67242 0.68428 0.69022 0.77464 0.92186 0.93349 0.93860 0.95198 0.95800 0.96597 0.97218 0.97815 0.98244 0.99094 0.99107 0.99833 1.01283 1.02427 1.03307 1.03917 1.04753 1.05212 1.05682 1.06741 1.07602 1.08193 1.09004 1.09648 1.10317 1.11976 1.14075 1.16479 1.18806 1.20870 1.22795 1.24332 1.25627 1.26493 1.28068 1.29176 1.29742 1.30431 1.31784 1.32619 1.33944 1.35397 1.36066 1.37676 1.37987 1.39390 1.39530 1.40203 1.40955 1.42037 1.42372 1.43913 1.44239 1.45379 1.46422 1.47588 1.48575 1.49364 1.52081 1.52285 1.52936 1.53486 1.56241 1.56932 1.58204 1.60690 1.61358 1.62075 1.62810 1.64389 1.65909 1.66926 1.68222 1.70532 1.71068 1.71199 1.73596 1.74484 1.76305 1.77428 1.77845 1.80473 1.81784 1.83101 1.86165 1.92446 2.01037 2.01908 2.02572 2.02689 2.08295 2.12844 2.14554 2.15934 2.19008 2.20527 2.20876 2.21791 2.25017 2.27238 2.27880 2.29559 2.31886 2.33394 2.36150 2.37130 2.39604 2.41405 2.44494 2.45046 2.48054 2.51323 2.51654 2.61139 2.63812 2.64118 2.65320 2.68053 2.69406 2.71475 2.72489 2.73265 2.75577 2.78940 2.81805 2.83394 2.85672 2.92477 3.05145 3.05815 3.06756 3.09321 3.09735 3.11444 3.11907 3.12713 3.13502 3.13960 3.14530 3.15467 3.16678 3.17082 3.19540 3.21114 3.21890 3.27765 3.28683 3.29504 3.30329 3.32135 3.33176 3.33811 3.34060 3.35180 3.49682 3.52127 3.65356 3.65974 3.67408 3.70056 3.71126 3.72090 3.75025 3.77981 3.80439 3.81187 3.81692 3.84175 3.85332 3.86582 3.86984 3.87885 3.88341 3.89253 3.89774 3.90693 3.90786 3.92815 3.93177 3.93813 3.96539 3.97433 4.09301 4.23345 4.25199 4.36865 4.65529 4.71966 4.95838 4.97308 4.97582 4.99356 5.00025 5.01667 5.01981 5.12092 5.19957 5.30930 5.36474 5.38299 5.38628 5.41215 5.43057 5.45045 5.47639 5.55796 5.62113 5.63281 5.64934 5.65353 5.65543 5.67617 5.69923 5.72110 5.78080 6.33706 6.34944 6.40139 6.43078 6.45412 6.49769 6.52265 6.65194 6.68088 14.56644 49.86711 49.88284 49.89479 49.90209 49.91486 49.92628 49.92991 49.95131 49.96535 66.82714 66.85053 66.86702 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.870529 -0.376766 -0.440397 -0.358016 0.305881 0.277651 0.295137 0.426116 0.303753 0.357410 0.367776 0.320970 0.371953 0.343710 0.295433 0.289211 0.328382 0.368667 0.512822 0.446860 0.314226 0.401808 -0.814812 -0.551461 -0.722208 -0.581705 -0.679115 -0.616539 -0.624900 -0.660637 -0.771738 -0.00000 0.2803 -0.8885 2.3328 2.5120 -65.3035 -93.7438 -75.7871 -4.3022 -5.2740 -10.7519 12.9747 -15.4657 2.4910 -4.3022 -5.2740 -10.7519 -41.3498 -11.7572 18.5877 -11.5083 19.1702 -28.5441 15.6057 -40.5520 20.3058 -1.1978 -1430.3442 -1474.0310 -696.1624 -96.5249 -93.1387 -0.8910 -41.0003 13.3368 -50.5928 -574.5871 -401.6180 -359.2286 -76.3037 5.2678 -12.2502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9970525 RMSD=3.269e-09 Dipole=0.7621275,-0.1628101,-0.6077528 Quadrupole=8.9306962,-13.7031509,4.7724547,-1.1788431,3.6077055,6.6552646 PG=C01 [X(B1F3H18O9)] 0 0.7143118615 -1.2307200762 1.0697372414 0 0.3292901937 -2.5281191738 0.6900312115 0 -0.3758338282 -0.348875543 0.8901847585 0 1.1151614466 -1.2204807795 2.4267088169 0 2.6418741369 -1.1452245405 0.4647184376 0 -1.9174193233 0.7980248134 1.0235030292 0 -0.9843339084 -2.4912625801 -0.7570261535 0 -1.2342181555 2.3184748171 -0.0769806622 0 1.8098051259 -1.1097391777 -2.9735022099 0 -2.7273180814 0.926655643 -0.2700295125 0 1.453688547 -0.8158628321 -1.471919771 0 -0.4597928762 -1.9255515265 -2.073289899 0 1.5184143428 2.0223212598 1.6247170838 0 1.8184525984 1.1073673063 0.4239809243 0 1.0493491167 0.4671764177 3.1733649392 0 1.5620634657 1.6108970405 4.0874994157 0 -1.4407276341 0.9310593671 -2.6188210357 0 0.0801881893 0.6577752658 -2.7266621511 0 0.4369041664 2.4852484373 -0.0409592755 0 -0.4201055123 2.2721670564 -1.4706600058 0 -3.6492497616 -0.2794176733 -2.2519362711 0 -2.3261163385 -0.9332775268 -1.7036807728 0 1.8116925574 -0.7250612058 0.2165852944 0 -2.3920875666 1.4504505879 0.486459758 0 1.0939277432 -0.8324243599 -2.3936014912 0 -1.2792007429 -2.2259009068 -1.6426653525 0 1.6505537849 2.0449544047 0.6515665369 0 1.1059412274 1.4347698987 3.2599551596 0 -0.5788188094 1.3801169815 -2.7215958573 0 -0.4357343128 2.7424884565 -0.5600967886 0 -2.8145826529 -0.0707318517 -1.8210143972 Gaussian 16 13-Mar-2024 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 geom=checkguess=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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7143,-1.2307,1.0697;.3293,-2.5281,.69;-.3758,-.3489,.8902;1.1152,-1.2205,2.4267;2.6419,-1.1452,.4647;-1.9174,.798,1.0235;-.9843,-2.4913,-.757;-1.2342,2.3185,-.077;1.8098,-1.1097,-2.9735;-2.7273,.9267,-.27;1.4537,-.8159,-1.4719;-.4598,-1.9256,-2.0733;1.5184,2.0223,1.6247;1.8185,1.1074,.424;1.0493,.4672,3.1734;1.5621,1.6109,4.0875;-1.4407,.9311,-2.6188;.0802,.6578,-2.7267;.4369,2.4852,-.041;-.4201,2.2722,-1.4707;-3.6492,-.2794,-2.2519;-2.3261,-.9333,-1.7037;1.8117,-.7251,.2166;-2.3921,1.4505,.4865;1.0939,-.8324,-2.3936;-1.2792,-2.2259,-1.6427;1.6506,2.045,.6516;1.1059,1.4348,3.26;-.5788,1.3801,-2.7216;-.4357,2.7425,-.5601;-2.8146,-.0707,-1.821; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1111.7581021488 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) -0.0350677895 0.000000 1.405583 0.000000 1.413615 2.299209 0.000000 1.414976 2.311614 2.311638 0.000000 2.022091 2.703925 3.149882 2.487151 0.000000 3.323244 4.027672 1.926043 3.903831 4.987546 0.000000 2.794893 1.954723 2.770090 4.019818 4.056336 3.854912 0.000000 4.208149 5.149984 2.964286 4.930746 5.226351 1.997397 4.863998 0.000000 4.190767 4.198238 4.503777 5.445831 3.537649 5.788594 3.824733 5.422967 0.000000 4.277156 4.711692 2.915914 5.162097 5.801790 1.531571 3.867470 2.050311 5.660491 0.000000 2.679329 2.978276 3.024032 3.934161 2.295829 4.494011 3.043352 4.358299 1.570965 4.686334 0.000000 3.426358 2.936270 3.357847 4.819501 4.082981 4.374091 1.525688 4.753603 2.574297 4.065526 2.292262 0.000000 3.396596 4.795223 3.122545 3.364754 3.555433 3.696662 5.684091 3.249687 5.571206 4.776693 4.201028 5.759710 0.000000 2.665104 3.937658 2.674487 3.150304 2.398719 3.796295 4.711744 3.322129 4.056911 4.601993 2.725125 4.541515 1.539133 0.000000 2.724032 3.956921 2.812472 1.846622 3.531676 3.678734 5.323176 4.382549 6.391317 5.131403 4.836150 5.960708 2.244283 2.925829 0.000000 4.230882 5.494904 4.221253 3.312801 4.678327 4.706977 6.839684 5.065842 7.571062 6.152645 6.066964 7.385777 2.497293 3.706838 1.551327 0.000000 4.787792 5.103664 3.883987 6.051369 5.521486 3.675793 3.922609 2.903191 3.854429 2.678088 3.569981 3.069212 5.287248 4.462285 6.321795 7.379273 0.000000 4.287327 4.678223 3.781915 5.581778 4.471907 4.251334 3.863821 3.392108 2.485279 3.740245 2.373287 2.718833 4.781734 3.626327 5.982133 7.038266 1.549032 0.000000 3.888319 5.067522 3.091898 4.503537 4.277609 3.085878 5.224781 1.679810 4.838244 3.534683 3.738828 4.938582 2.039226 2.005842 3.844422 4.367453 3.547728 3.268012 0.000000 4.473336 5.317229 3.527806 5.453908 4.979957 3.261272 4.849525 1.614703 4.320686 2.928335 3.612068 4.240941 3.660825 3.155561 5.194637 5.937963 2.039243 2.105729 1.680450 0.000000 5.565893 5.435128 4.537951 6.743510 6.907103 3.858578 3.772107 4.160752 5.568785 2.496503 5.190008 3.593648 6.857929 6.243354 7.215825 8.421373 2.545079 3.874584 5.406334 4.189075 0.000000 4.126078 3.914660 3.297464 5.383772 5.424740 3.256067 2.263593 3.796352 4.330061 2.382367 3.788723 2.145782 5.881685 5.086121 6.094310 7.424859 2.257686 3.060758 4.699494 3.736583 1.574420 0.000000 1.479123 2.381740 2.319596 2.369650 0.962969 4.108185 3.447485 4.315885 3.213198 4.854645 1.728427 3.441562 3.101122 1.844140 3.277979 4.528023 4.621742 3.684162 3.501780 4.100134 6.009500 4.566425 0.000000 4.144708 4.824558 2.732370 4.816559 5.663813 0.969219 4.366364 1.552930 6.015132 0.979294 4.874569 4.656551 4.112747 4.224957 4.475464 5.350564 3.289015 4.130936 3.058132 2.897283 3.474437 3.237781 4.741039 0.000000 3.506774 3.601228 3.630051 4.835952 3.265574 4.837683 3.122386 4.551391 0.962117 4.712307 0.989545 1.926545 4.947388 3.496641 5.716823 6.942164 3.095977 1.832837 4.119898 3.575277 4.777407 3.490396 2.709204 5.065429 0.000000 3.510214 2.849571 3.279425 4.827385 4.580803 4.081655 0.970423 4.806739 3.543854 3.730923 3.079942 0.973179 6.045646 4.997715 5.989070 7.458458 3.308379 3.367280 5.263593 4.582603 3.126842 1.664521 3.906783 4.391725 2.852616 0.000000 3.432413 4.760275 3.145411 3.755109 3.345874 3.797842 5.431761 2.987893 4.808178 4.611474 3.568224 5.257692 0.982342 0.979313 3.034847 3.464372 4.635970 3.975266 1.465058 2.973735 6.474639 5.498269 2.808587 4.089455 4.226368 5.664554 0.000000 3.472069 4.786667 3.315548 2.782937 4.102293 3.814167 5.993256 4.170422 6.769486 5.235728 5.251373 6.495136 1.785876 2.942382 0.973107 0.961196 6.426450 6.123355 3.528052 5.040712 7.478718 6.482619 3.798033 4.464160 6.091225 6.566970 2.733609 0.000000 4.781513 5.266704 4.009436 6.011466 5.186792 4.019508 4.360224 2.881675 3.459532 3.291178 3.242700 3.370744 4.868393 3.964335 6.183442 7.141457 0.977293 0.977800 3.072266 1.544598 3.521673 3.072620 4.333501 3.685717 2.793027 3.828576 4.097601 6.214528 0.000000 4.445824 5.470593 3.415177 5.199174 5.063224 2.912751 5.266108 1.025068 5.070171 2.938153 4.130763 4.907232 3.018402 2.953538 4.617494 5.183806 2.920553 3.050608 1.047461 1.024974 4.724502 4.288658 4.204529 2.567481 4.299024 5.154443 2.511430 4.322000 2.559025 0.000000 4.706922 4.714662 3.657248 5.899827 6.012656 3.106593 3.215719 3.353731 4.877779 1.846064 4.346864 3.008161 5.918513 5.281376 6.337439 7.542774 1.878180 3.119394 4.502643 3.368300 0.962244 0.998174 5.097292 2.795878 4.022995 2.652161 5.525145 6.591911 2.813299 3.893975 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2626,-1.3161,-.2223;-.6773,-2.5381,-.5962;-.5661,-.2551,-.8447;-2.6215,-1.2878,-.6158;-1.7915,-1.6478,1.701;.0972,1.1747,-1.9517;1.2453,-2.3503,-.8948;.5888,2.4528,-.4977;1.5502,-1.6949,2.861;1.6159,1.3658,-1.9002;.463,-1.2325,1.8256;2.0471,-1.991,.3525;-2.3091,1.751,.7947;-1.4171,.7129,1.4987;-3.2916,.4291,-.7298;-4.3888,1.5138,-.5673;2.9039,.9556,.4117;2.1907,.3865,1.6635;-.3462,2.2955,.889;1.328,2.1518,.906;3.8352,.2238,-1.841;2.6926,-.6331,-1.1784;-1.1558,-1.0936,1.2361;.7749,1.867,-1.9238;1.4334,-1.2442,2.019;2.1377,-2.0961,-.6107;-1.5612,1.6789,1.4275;-3.4388,1.3712,-.5353;2.5075,1.2212,1.2646;.548,2.6793,.5012;3.0146,.2971,-1.3438; 0.5518081 0.4270527 0.3436168 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= 2.84D-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 -1013.00424122741 -1013.04636604006 -0.042124812649 -1013.04657682098 -0.000210780921 -1013.04687424331 -0.000297422330 -1013.04689197144 -0.000017728134 -1013.04689337868 -0.000001407238 -1013.04689349386 -0.000000115182 -1013.04689351135 -0.000000017488 -1013.04689351136 -0.000000000008 -1013.04689351155 -0.000000000187 -1013.04689351 10 1.009726153317e+03 -4.625779616355e+03 1.491283535167e+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. PT3074.900S Wed Mar 13 09:27:13 2024 -24.64408 -24.64345 -24.63840 -19.18060 -19.15887 -19.15007 -19.14212 -19.14115 -19.14091 -19.13995 -19.13820 -19.13113 -6.84945 -1.19704 -1.15560 -1.15210 -1.08728 -1.04984 -1.04187 -1.03564 -1.03045 -1.02664 -1.02294 -1.01574 -1.01419 -0.58674 -0.58254 -0.57682 -0.57377 -0.56406 -0.55773 -0.55145 -0.54863 -0.54603 -0.53809 -0.52305 -0.50116 -0.49810 -0.46266 -0.45552 -0.44198 -0.43303 -0.42921 -0.41927 -0.41515 -0.41227 -0.40758 -0.40310 -0.39464 -0.38601 -0.38333 -0.36941 -0.36737 -0.35515 -0.34824 -0.34087 -0.33994 -0.33858 -0.33600 -0.33425 -0.32947 -0.02438 0.00218 0.00653 0.02851 0.03731 0.04850 0.06534 0.06795 0.08079 0.08792 0.09530 0.10768 0.11590 0.12111 0.12240 0.12619 0.13584 0.14014 0.14378 0.14917 0.15845 0.16456 0.16917 0.17395 0.17563 0.17867 0.18931 0.19174 0.19762 0.20112 0.20907 0.21270 0.21464 0.21999 0.22261 0.22844 0.23154 0.23363 0.23725 0.24551 0.24783 0.25215 0.25831 0.26094 0.26151 0.27221 0.27845 0.28049 0.28323 0.28673 0.29152 0.29366 0.30362 0.30483 0.31230 0.32324 0.33323 0.34672 0.34999 0.36448 0.36497 0.37391 0.38837 0.39590 0.40337 0.41280 0.42704 0.42989 0.43545 0.44737 0.45317 0.46676 0.47411 0.47446 0.48315 0.48688 0.49692 0.49926 0.50391 0.51009 0.51549 0.52330 0.53240 0.54075 0.54570 0.55132 0.55646 0.56387 0.56649 0.56821 0.58572 0.59751 0.61119 0.61506 0.62287 0.62610 0.63091 0.64211 0.65234 0.66366 0.66828 0.67485 0.68579 0.68942 0.69784 0.72062 0.72369 0.73505 0.74453 0.75806 0.76353 0.77485 0.78824 0.79282 0.81405 0.82284 0.83209 0.83691 0.83789 0.84761 0.85933 0.86762 0.87471 0.88618 0.89001 0.89321 0.89955 0.90865 0.92025 0.92538 0.93068 0.93675 0.94828 0.94889 0.95883 0.96357 0.96606 0.96893 0.98779 0.99026 0.99711 1.00175 1.00697 1.01296 1.02016 1.03044 1.03584 1.03807 1.04620 1.06111 1.06591 1.07432 1.07879 1.08220 1.08745 1.09574 1.10387 1.10710 1.11723 1.12355 1.13019 1.13899 1.14430 1.15311 1.16463 1.16583 1.17467 1.18180 1.18709 1.19773 1.19860 1.20356 1.21934 1.22466 1.23846 1.25012 1.25923 1.26437 1.27076 1.28417 1.29578 1.30435 1.31059 1.31342 1.32256 1.32781 1.34627 1.35133 1.36113 1.36189 1.37271 1.37769 1.38053 1.38907 1.39475 1.39988 1.41543 1.42467 1.43703 1.44210 1.44910 1.45540 1.46149 1.47307 1.47863 1.49516 1.49861 1.51387 1.51853 1.52602 1.53068 1.54446 1.55991 1.56380 1.57353 1.58046 1.58997 1.59980 1.60722 1.62174 1.62856 1.63688 1.65405 1.67565 1.67996 1.68802 1.70440 1.71140 1.72387 1.74066 1.74322 1.75730 1.76489 1.77560 1.80456 1.81520 1.84925 1.86785 1.87114 1.88123 1.90256 1.90982 1.94513 1.96483 1.97981 2.00039 2.01341 2.03403 2.04374 2.06434 2.08555 2.09180 2.10963 2.12623 2.14258 2.16839 2.17721 2.20724 2.23891 2.24306 2.26159 2.27032 2.27957 2.28187 2.31486 2.33795 2.37569 2.39042 2.54603 2.57630 2.61116 2.67912 2.69057 2.70044 2.70763 2.73322 2.73929 2.74935 2.75356 2.78307 2.79300 2.81926 2.82028 2.83416 2.84884 2.86310 2.89047 2.92572 2.94791 2.97911 3.00955 3.03755 3.04474 3.07163 3.12086 3.14228 3.17543 3.17623 3.20514 3.21776 3.24259 3.24483 3.26863 3.27608 3.28399 3.29458 3.30071 3.32881 3.33852 3.34348 3.35304 3.36408 3.36895 3.38101 3.39795 3.40844 3.42161 3.43292 3.43368 3.43722 3.44711 3.45335 3.46326 3.47083 3.47944 3.48778 3.49711 3.50810 3.51555 3.52398 3.52891 3.53592 3.55882 3.56335 3.57756 3.59364 3.59930 3.62469 3.66714 3.76227 3.80000 3.81260 3.84594 3.87250 3.90113 3.90431 3.94312 3.95495 3.99538 4.00557 4.01602 4.02675 4.06311 4.08437 4.09019 4.09613 4.09763 4.11228 4.14706 4.15739 4.16333 4.19086 4.20020 4.21090 4.23108 4.25948 4.27549 4.29923 4.31455 4.32138 4.33222 4.33363 4.35722 4.36067 4.37875 4.40226 4.42247 4.62115 4.62800 4.63191 4.64045 4.64937 4.66561 4.68114 4.68659 4.69638 4.70873 4.71591 4.73092 4.74187 4.74917 4.75877 4.77198 4.78217 4.79786 4.82832 4.83106 4.84132 4.85902 4.86722 4.87144 4.90342 4.91414 4.92356 4.93736 4.96442 4.98985 5.00248 5.01329 5.03822 5.04359 5.05988 5.07878 5.09115 5.09749 5.10231 5.11903 5.12334 5.13987 5.15541 5.15937 5.16235 5.17749 5.18795 5.20673 5.22226 5.22477 5.24733 5.25263 5.25336 5.26672 5.28052 5.28800 5.30046 5.31276 5.31884 5.32716 5.35723 5.36027 5.36505 5.37606 5.38434 5.38792 5.39807 5.41136 5.41831 5.43412 5.43626 5.44348 5.45061 5.45579 5.47415 5.47981 5.49118 5.50840 5.51346 5.51909 5.54830 5.55947 5.56152 5.57111 5.57582 5.58801 5.59500 5.60272 5.60621 5.61402 5.62382 5.63672 5.66962 5.68816 5.70300 5.73059 5.74167 5.74909 5.74972 5.75956 5.78800 5.79909 5.81772 5.85491 5.86007 5.89359 5.91339 5.93502 5.95783 6.12500 6.44768 6.50321 6.52681 6.54171 6.55813 6.60922 6.65216 6.65438 6.65921 6.67807 6.68351 6.71073 6.72859 6.74180 6.75776 6.75893 6.80818 6.87412 6.88551 6.91416 6.92145 6.93823 6.96420 6.97724 6.98974 6.99709 7.00231 7.01222 7.02811 7.03615 7.05438 7.06640 7.07066 7.08074 7.08991 7.12705 7.13964 7.16082 7.16845 7.25950 7.36838 7.37854 7.39790 7.44880 7.47090 7.67743 8.04981 8.10648 14.34540 14.34866 14.35149 14.37338 14.38492 14.39068 14.39415 14.39996 14.40554 14.40772 14.41317 14.41605 14.42648 14.43258 14.43420 14.43843 14.44599 14.45135 14.45984 14.46117 14.46751 14.47562 14.48504 14.49346 14.51031 14.51581 14.58618 14.65212 14.65395 14.65771 14.66382 14.66846 14.67275 14.68119 14.68461 14.81009 14.88044 14.97738 15.02576 15.03311 15.05425 15.05932 15.07202 15.07437 15.09274 16.04306 19.34494 19.36537 19.37640 19.37938 19.40631 19.41080 19.42518 19.44277 19.46925 19.48538 19.51169 19.56360 19.61927 19.62080 19.73461 49.98938 50.00686 50.01698 50.02821 50.04749 50.05544 50.06722 50.07778 50.16166 67.00165 67.07261 67.10360 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.977779 -0.428815 -0.310153 -0.373730 0.260257 0.295824 0.282469 0.501924 0.271856 0.354787 0.452535 0.306217 0.392131 0.413226 0.333617 0.240936 0.327849 0.368095 0.640886 0.523416 0.274101 0.476665 -0.996183 -0.628036 -0.712774 -0.596497 -0.801812 -0.602714 -0.681339 -0.810326 -0.752188 -0.00000 0.4485 -0.5531 2.2762 2.3850 -65.2885 -91.9649 -75.2644 -4.1736 -5.0815 -10.3381 12.2174 -14.4590 2.2416 -4.1736 -5.0815 -10.3381 -37.6303 -8.5265 18.2357 -10.9333 19.2793 -27.4591 15.6786 -38.3818 19.3748 -0.9753 -1440.1338 -1454.9243 -694.6965 -94.0252 -91.4164 -0.5782 -38.4565 13.6440 -49.3446 -566.4209 -399.5266 -353.8424 -73.1425 5.1630 -11.5294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0468935 RMSD=2.096e-09 Dipole=0.6828,-0.0411736,-0.6422771 Quadrupole=8.4673486,-12.885225,4.4178764,-1.1995212,3.4277772,6.4490988 PG=C01 [X(B1F3H18O9)] 0 0.7143118615 -1.2307200762 1.0697372414 0 0.3292901937 -2.5281191738 0.6900312115 0 -0.3758338282 -0.348875543 0.8901847585 0 1.1151614466 -1.2204807795 2.4267088169 0 2.6418741369 -1.1452245405 0.4647184376 0 -1.9174193233 0.7980248134 1.0235030292 0 -0.9843339084 -2.4912625801 -0.7570261535 0 -1.2342181555 2.3184748171 -0.0769806622 0 1.8098051259 -1.1097391777 -2.9735022099 0 -2.7273180814 0.926655643 -0.2700295125 0 1.453688547 -0.8158628321 -1.471919771 0 -0.4597928762 -1.9255515265 -2.073289899 0 1.5184143428 2.0223212598 1.6247170838 0 1.8184525984 1.1073673063 0.4239809243 0 1.0493491167 0.4671764177 3.1733649392 0 1.5620634657 1.6108970405 4.0874994157 0 -1.4407276341 0.9310593671 -2.6188210357 0 0.0801881893 0.6577752658 -2.7266621511 0 0.4369041664 2.4852484373 -0.0409592755 0 -0.4201055123 2.2721670564 -1.4706600058 0 -3.6492497616 -0.2794176733 -2.2519362711 0 -2.3261163385 -0.9332775268 -1.7036807728 0 1.8116925574 -0.7250612058 0.2165852944 0 -2.3920875666 1.4504505879 0.486459758 0 1.0939277432 -0.8324243599 -2.3936014912 0 -1.2792007429 -2.2259009068 -1.6426653525 0 1.6505537849 2.0449544047 0.6515665369 0 1.1059412274 1.4347698987 3.2599551596 0 -0.5788188094 1.3801169815 -2.7215958573 0 -0.4357343128 2.7424884565 -0.5600967886 0 -2.8145826529 -0.0707318517 -1.8210143972